Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:13:34 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 2.7 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 3.3 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 4.1 secs Computing kpt #: 7 total cpu time spent up to now is 4.4 secs Computing kpt #: 8 total cpu time spent up to now is 4.7 secs Computing kpt #: 9 total cpu time spent up to now is 4.9 secs Computing kpt #: 10 total cpu time spent up to now is 5.2 secs Computing kpt #: 11 total cpu time spent up to now is 5.5 secs Computing kpt #: 12 total cpu time spent up to now is 5.8 secs Computing kpt #: 13 total cpu time spent up to now is 6.1 secs Computing kpt #: 14 total cpu time spent up to now is 6.4 secs Computing kpt #: 15 total cpu time spent up to now is 6.7 secs Computing kpt #: 16 total cpu time spent up to now is 7.0 secs Computing kpt #: 17 total cpu time spent up to now is 7.3 secs Computing kpt #: 18 total cpu time spent up to now is 7.6 secs Computing kpt #: 19 total cpu time spent up to now is 7.8 secs Computing kpt #: 20 total cpu time spent up to now is 8.2 secs Computing kpt #: 21 total cpu time spent up to now is 8.5 secs Computing kpt #: 22 total cpu time spent up to now is 8.8 secs Computing kpt #: 23 total cpu time spent up to now is 9.1 secs Computing kpt #: 24 total cpu time spent up to now is 9.4 secs Computing kpt #: 25 total cpu time spent up to now is 9.7 secs Computing kpt #: 26 total cpu time spent up to now is 10.0 secs Computing kpt #: 27 total cpu time spent up to now is 10.3 secs Computing kpt #: 28 total cpu time spent up to now is 10.5 secs Computing kpt #: 29 total cpu time spent up to now is 10.8 secs Computing kpt #: 30 total cpu time spent up to now is 11.2 secs 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Computing kpt #: 201 total cpu time spent up to now is 65.0 secs Computing kpt #: 202 total cpu time spent up to now is 65.3 secs Computing kpt #: 203 total cpu time spent up to now is 65.6 secs Computing kpt #: 204 total cpu time spent up to now is 65.9 secs Computing kpt #: 205 total cpu time spent up to now is 66.2 secs Computing kpt #: 206 total cpu time spent up to now is 66.5 secs Computing kpt #: 207 total cpu time spent up to now is 66.8 secs Computing kpt #: 208 total cpu time spent up to now is 67.1 secs Computing kpt #: 209 total cpu time spent up to now is 67.4 secs Computing kpt #: 210 total cpu time spent up to now is 67.7 secs Computing kpt #: 211 total cpu time spent up to now is 68.0 secs Computing kpt #: 212 total cpu time spent up to now is 68.3 secs Computing kpt #: 213 total cpu time spent up to now is 68.6 secs Computing kpt #: 214 total cpu time spent up to now is 68.9 secs Computing kpt #: 215 total cpu time spent up to now is 69.2 secs Computing kpt #: 216 total cpu time spent up to now is 69.5 secs Computing kpt #: 217 total cpu time spent up to now is 69.8 secs Computing kpt #: 218 total cpu time spent up to now is 70.1 secs Computing kpt #: 219 total cpu time spent up to now is 70.4 secs Computing kpt #: 220 total cpu time spent up to now is 70.7 secs Computing kpt #: 221 total cpu time spent up to now is 71.0 secs Computing kpt #: 222 total cpu time spent up to now is 71.3 secs Computing kpt #: 223 total cpu time spent up to now is 71.6 secs Computing kpt #: 224 total cpu time spent up to now is 71.9 secs Computing kpt #: 225 total cpu time spent up to now is 72.2 secs Computing kpt #: 226 total cpu time spent up to now is 72.6 secs Computing kpt #: 227 total cpu time spent up to now is 72.9 secs Computing kpt #: 228 total cpu time spent up to now is 73.2 secs Computing kpt #: 229 total cpu time spent up to now is 73.5 secs Computing kpt #: 230 total cpu time spent up to now is 73.8 secs Computing kpt #: 231 total cpu time spent up 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Computing kpt #: 247 total cpu time spent up to now is 79.2 secs Computing kpt #: 248 total cpu time spent up to now is 79.6 secs Computing kpt #: 249 total cpu time spent up to now is 80.0 secs Computing kpt #: 250 total cpu time spent up to now is 80.4 secs Computing kpt #: 251 total cpu time spent up to now is 80.7 secs Computing kpt #: 252 total cpu time spent up to now is 81.0 secs Computing kpt #: 253 total cpu time spent up to now is 81.4 secs Computing kpt #: 254 total cpu time spent up to now is 81.7 secs Computing kpt #: 255 total cpu time spent up to now is 82.1 secs Computing kpt #: 256 total cpu time spent up to now is 82.4 secs Computing kpt #: 257 total cpu time spent up to now is 82.7 secs Computing kpt #: 258 total cpu time spent up to now is 83.0 secs Computing kpt #: 259 total cpu time spent up to now is 83.3 secs Computing kpt #: 260 total cpu time spent up to now is 83.6 secs Computing kpt #: 261 total cpu time spent up to now is 83.9 secs Computing kpt #: 262 total cpu time spent up to now is 84.2 secs Computing kpt #: 263 total cpu time spent up to now is 84.5 secs Computing kpt #: 264 total cpu time spent up to now is 84.8 secs Computing kpt #: 265 total cpu time spent up to now is 85.1 secs Computing kpt #: 266 total cpu time spent up to now is 85.4 secs Computing kpt #: 267 total cpu time spent up to now is 85.7 secs Computing kpt #: 268 total cpu time spent up to now is 86.0 secs Computing kpt #: 269 total cpu time spent up to now is 86.3 secs Computing kpt #: 270 total cpu time spent up to now is 86.6 secs Computing kpt #: 271 total cpu time spent up to now is 86.9 secs Computing kpt #: 272 total cpu time spent up to now is 87.1 secs Computing kpt #: 273 total cpu time spent up to now is 87.4 secs Computing kpt #: 274 total cpu time spent up to now is 87.7 secs Computing kpt #: 275 total cpu time spent up to now is 88.0 secs Computing kpt #: 276 total cpu time spent up to now is 88.2 secs Computing kpt #: 277 total cpu time spent up to now is 88.5 secs Computing kpt #: 278 total cpu time spent up to now is 88.8 secs Computing kpt #: 279 total cpu time spent up to now is 89.3 secs Computing kpt #: 280 total cpu time spent up to now is 89.6 secs Computing kpt #: 281 total cpu time spent up to now is 90.0 secs Computing kpt #: 282 total cpu time spent up to now is 90.3 secs Computing kpt #: 283 total cpu time spent up to now is 90.6 secs Computing kpt #: 284 total cpu time spent up to now is 91.0 secs Computing kpt #: 285 total cpu time spent up to now is 91.3 secs Computing kpt #: 286 total cpu time spent up to now is 91.6 secs Computing kpt #: 287 total cpu time spent up to now is 92.0 secs Computing kpt #: 288 total cpu time spent up to now is 92.3 secs Computing kpt #: 289 total cpu time spent up to now is 92.6 secs Computing kpt #: 290 total cpu time spent up to now is 93.0 secs Computing kpt #: 291 total cpu time spent up to now is 93.2 secs Computing kpt #: 292 total cpu time spent up to now is 94.0 secs Computing kpt #: 293 total cpu time spent up to now is 94.3 secs Computing kpt #: 294 total cpu time spent up to now is 94.6 secs Computing kpt #: 295 total cpu time spent up to now is 94.9 secs Computing kpt #: 296 total cpu time spent up to now is 95.2 secs Computing kpt #: 297 total cpu time spent up to now is 95.5 secs Computing kpt #: 298 total cpu time spent up to now is 95.7 secs Computing kpt #: 299 total cpu time spent up to now is 96.1 secs Computing kpt #: 300 total cpu time spent up to now is 96.4 secs Computing kpt #: 301 total cpu time spent up to now is 96.7 secs Computing kpt #: 302 total cpu time spent up to now is 97.0 secs Computing kpt #: 303 total cpu time spent up to now is 97.3 secs Computing kpt #: 304 total cpu time spent up to now is 97.6 secs Computing kpt #: 305 total cpu time spent up to now is 97.9 secs Computing kpt #: 306 total cpu time spent up to now is 98.2 secs Computing kpt #: 307 total cpu time spent up to now is 98.5 secs Computing kpt #: 308 total cpu time spent up to now is 98.8 secs Computing kpt #: 309 total cpu time spent up to now is 99.1 secs Computing kpt #: 310 total cpu time spent up to now is 99.4 secs Computing kpt #: 311 total cpu time spent up to now is 99.8 secs Computing kpt #: 312 total cpu time spent up to now is 100.1 secs Computing kpt #: 313 total cpu time spent up to now is 100.3 secs Computing kpt #: 314 total cpu time spent up to now is 100.6 secs Computing kpt #: 315 total cpu time spent up to now is 101.0 secs Computing kpt #: 316 total cpu time spent up to now is 101.3 secs Computing kpt #: 317 total cpu time spent up to now is 101.5 secs Computing kpt #: 318 total cpu time spent up to now is 101.8 secs Computing kpt #: 319 total cpu time spent up to now is 102.1 secs Computing kpt #: 320 total cpu time spent up to now is 102.4 secs Computing kpt #: 321 total cpu time spent up to now is 102.7 secs Computing kpt #: 322 total cpu time spent up to now is 103.0 secs Computing kpt #: 323 total cpu time spent up to now is 103.3 secs Computing kpt #: 324 total cpu time spent up to now is 103.6 secs Computing kpt #: 325 total cpu time spent up to now is 103.9 secs Computing kpt #: 326 total cpu time spent up to now is 104.2 secs Computing kpt #: 327 total cpu time spent up to now is 104.6 secs Computing kpt #: 328 total cpu time spent up to now is 104.8 secs Computing kpt #: 329 total cpu time spent up to now is 105.1 secs Computing kpt #: 330 total cpu time spent up to now is 105.4 secs Computing kpt #: 331 total cpu time spent up to now is 105.8 secs Computing kpt #: 332 total cpu time spent up to now is 106.2 secs Computing kpt #: 333 total cpu time spent up to now is 106.5 secs Computing kpt #: 334 total cpu time spent up to now is 106.8 secs Computing kpt #: 335 total cpu time spent up to now is 107.1 secs Computing kpt #: 336 total cpu time spent up to now is 107.4 secs Computing kpt #: 337 total cpu time spent up to now is 107.8 secs Computing kpt #: 338 total cpu time spent up to now is 108.2 secs Computing kpt #: 339 total cpu time spent up to now is 108.5 secs Computing kpt #: 340 total cpu time spent up to now is 108.8 secs Computing kpt #: 341 total cpu time spent up to now is 109.2 secs Computing kpt #: 342 total cpu time spent up to now is 109.5 secs Computing kpt #: 343 total cpu time spent up to now is 109.8 secs Computing kpt #: 344 total cpu time spent up to now is 110.2 secs Computing kpt #: 345 total cpu time spent up to now is 110.6 secs Computing kpt #: 346 total cpu time spent up to now is 110.9 secs Computing kpt #: 347 total cpu time spent up to now is 111.3 secs Computing kpt #: 348 total cpu time spent up to now is 111.6 secs Computing kpt #: 349 total cpu time spent up to now is 111.9 secs Computing kpt #: 350 total cpu time spent up to now is 112.2 secs Computing kpt #: 351 total cpu time spent up to now is 112.6 secs Computing kpt #: 352 total cpu time spent up to now is 112.9 secs Computing kpt #: 353 total cpu time spent up to now is 113.2 secs Computing kpt #: 354 total cpu time spent up to now is 113.6 secs Computing kpt #: 355 total cpu time spent up to now is 113.9 secs Computing kpt #: 356 total cpu time spent up to now is 114.2 secs Computing kpt #: 357 total cpu time spent up to now is 114.6 secs Computing kpt #: 358 total cpu time spent up to now is 115.0 secs Computing kpt #: 359 total cpu time spent up to now is 115.3 secs Computing kpt #: 360 total cpu time spent up to now is 115.7 secs Computing kpt #: 361 total cpu time spent up to now is 116.1 secs Computing kpt #: 362 total cpu time spent up to now is 116.5 secs Computing kpt #: 363 total cpu time spent up to now is 116.9 secs Computing kpt #: 364 total cpu time spent up to now is 117.3 secs Computing kpt #: 365 total cpu time spent up to now is 117.7 secs Computing kpt #: 366 total cpu time spent up to now is 118.1 secs ethr = 5.00E-08, avg # of iterations = 14.1 total cpu time spent up to now is 118.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -39.3056 -39.3056 -4.8544 -4.8544 -0.7181 -0.7181 -0.7181 -0.7181 -0.4463 -0.4463 -0.2744 -0.2744 -0.2744 -0.2744 6.4554 6.4554 6.4988 6.4988 6.4988 6.4988 7.9047 7.9047 9.6796 9.6796 9.7774 9.7774 9.7774 9.7774 k = 0.0091-0.0052 0.0074 ( 5769 PWs) bands (ev): -39.3056 -39.3056 -4.8536 -4.8536 -0.7187 -0.7187 -0.7174 -0.7174 -0.4462 -0.4462 -0.2752 -0.2752 -0.2736 -0.2736 6.4484 6.4484 6.4896 6.4896 6.4945 6.4945 7.9161 7.9161 9.6833 9.6833 9.7794 9.7794 9.7827 9.7827 k = 0.0182-0.0105 0.0148 ( 5777 PWs) bands (ev): -39.3056 -39.3056 -4.8509 -4.8509 -0.7192 -0.7192 -0.7165 -0.7165 -0.4460 -0.4460 -0.2760 -0.2760 -0.2729 -0.2729 6.4236 6.4236 6.4667 6.4667 6.4816 6.4816 7.9492 7.9492 9.6933 9.6933 9.7861 9.7861 9.7985 9.7985 k = 0.0273-0.0157 0.0223 ( 5785 PWs) bands (ev): -39.3056 -39.3056 -4.8465 -4.8465 -0.7196 -0.7196 -0.7156 -0.7156 -0.4457 -0.4457 -0.2769 -0.2769 -0.2722 -0.2722 6.3752 6.3752 6.4393 6.4393 6.4604 6.4604 8.0006 8.0006 9.7071 9.7071 9.7999 9.7999 9.8245 9.8245 k = 0.0364-0.0210 0.0297 ( 5785 PWs) bands (ev): -39.3056 -39.3056 -4.8404 -4.8404 -0.7199 -0.7199 -0.7145 -0.7145 -0.4452 -0.4452 -0.2778 -0.2778 -0.2714 -0.2714 6.3066 6.3066 6.4082 6.4082 6.4314 6.4314 8.0664 8.0664 9.7207 9.7207 9.8246 9.8246 9.8602 9.8602 k = 0.0455-0.0262 0.0371 ( 5785 PWs) bands (ev): -39.3056 -39.3056 -4.8325 -4.8325 -0.7201 -0.7201 -0.7133 -0.7133 -0.4446 -0.4446 -0.2787 -0.2787 -0.2706 -0.2706 6.2238 6.2238 6.3716 6.3716 6.3951 6.3951 8.1426 8.1426 9.7318 9.7318 9.8620 9.8620 9.9053 9.9053 k = 0.0545-0.0315 0.0445 ( 5785 PWs) bands (ev): -39.3056 -39.3056 -4.8229 -4.8229 -0.7203 -0.7203 -0.7120 -0.7120 -0.4439 -0.4439 -0.2797 -0.2797 -0.2698 -0.2698 6.1309 6.1309 6.3292 6.3292 6.3521 6.3521 8.2254 8.2254 9.7407 9.7407 9.9114 9.9114 9.9591 9.9591 k = 0.0636-0.0367 0.0520 ( 5789 PWs) bands (ev): -39.3055 -39.3055 -4.8115 -4.8115 -0.7204 -0.7204 -0.7105 -0.7105 -0.4430 -0.4430 -0.2808 -0.2808 -0.2690 -0.2690 6.0307 6.0307 6.2812 6.2812 6.3032 6.3032 8.3119 8.3119 9.7487 9.7487 9.9711 9.9711 10.0210 10.0210 k = 0.0727-0.0420 0.0594 ( 5781 PWs) bands (ev): -39.3055 -39.3055 -4.7985 -4.7985 -0.7204 -0.7204 -0.7088 -0.7088 -0.4420 -0.4420 -0.2819 -0.2819 -0.2681 -0.2681 5.9252 5.9252 6.2281 6.2281 6.2490 6.2490 8.3995 8.3995 9.7571 9.7571 10.0395 10.0395 10.0902 10.0902 k = 0.0818-0.0472 0.0668 ( 5781 PWs) bands (ev): -39.3055 -39.3055 -4.7837 -4.7837 -0.7204 -0.7204 -0.7070 -0.7070 -0.4409 -0.4409 -0.2831 -0.2831 -0.2672 -0.2672 5.8156 5.8156 6.1707 6.1707 6.1903 6.1903 8.4860 8.4860 9.7666 9.7666 10.1153 10.1153 10.1662 10.1662 k = 0.0909-0.0525 0.0742 ( 5789 PWs) bands (ev): -39.3055 -39.3055 -4.7673 -4.7673 -0.7203 -0.7203 -0.7051 -0.7051 -0.4396 -0.4396 -0.2843 -0.2843 -0.2662 -0.2662 5.7032 5.7032 6.1094 6.1094 6.1277 6.1277 8.5695 8.5695 9.7777 9.7777 10.1977 10.1977 10.2483 10.2483 k = 0.1000-0.0577 0.0816 ( 5781 PWs) bands (ev): -39.3055 -39.3055 -4.7493 -4.7493 -0.7202 -0.7202 -0.7030 -0.7030 -0.4382 -0.4382 -0.2855 -0.2855 -0.2651 -0.2651 5.5887 5.5887 6.0448 6.0448 6.0619 6.0619 8.6482 8.6482 9.7908 9.7908 10.2858 10.2858 10.3358 10.3358 k = 0.1091-0.0630 0.0891 ( 5789 PWs) bands (ev): -39.3055 -39.3055 -4.7296 -4.7296 -0.7200 -0.7200 -0.7007 -0.7007 -0.4366 -0.4366 -0.2868 -0.2868 -0.2640 -0.2640 5.4726 5.4726 5.9776 5.9776 5.9933 5.9933 8.7207 8.7207 9.8059 9.8059 10.3790 10.3790 10.4284 10.4284 k = 0.1182-0.0682 0.0965 ( 5781 PWs) bands (ev): -39.3055 -39.3055 -4.7084 -4.7084 -0.7198 -0.7198 -0.6983 -0.6983 -0.4349 -0.4349 -0.2881 -0.2881 -0.2628 -0.2628 5.3554 5.3554 5.9081 5.9081 5.9226 5.9226 8.7857 8.7857 9.8224 9.8224 10.4767 10.4767 10.5254 10.5254 k = 0.1273-0.0735 0.1039 ( 5781 PWs) bands (ev): -39.3054 -39.3054 -4.6856 -4.6856 -0.7195 -0.7195 -0.6956 -0.6956 -0.4330 -0.4330 -0.2893 -0.2893 -0.2615 -0.2615 5.2374 5.2374 5.8369 5.8369 5.8503 5.8503 8.8426 8.8426 9.8395 9.8395 10.5785 10.5785 10.6264 10.6264 k = 0.1364-0.0787 0.1113 ( 5773 PWs) bands (ev): -39.3054 -39.3054 -4.6612 -4.6612 -0.7191 -0.7191 -0.6929 -0.6929 -0.4310 -0.4310 -0.2906 -0.2906 -0.2601 -0.2601 5.1190 5.1190 5.7643 5.7643 5.7766 5.7766 8.8908 8.8908 9.8558 9.8558 10.6839 10.6839 10.7311 10.7311 k = 0.1455-0.0840 0.1188 ( 5777 PWs) bands (ev): -39.3054 -39.3054 -4.6354 -4.6354 -0.7187 -0.7187 -0.6899 -0.6899 -0.4288 -0.4288 -0.2918 -0.2918 -0.2586 -0.2586 5.0002 5.0002 5.6908 5.6908 5.7020 5.7020 8.9304 8.9304 9.8693 9.8693 10.7925 10.7925 10.8390 10.8390 k = 0.1545-0.0892 0.1262 ( 5769 PWs) bands (ev): -39.3054 -39.3054 -4.6082 -4.6082 -0.7182 -0.7182 -0.6868 -0.6868 -0.4265 -0.4265 -0.2929 -0.2929 -0.2571 -0.2571 4.8812 4.8812 5.6166 5.6166 5.6269 5.6269 8.9620 8.9620 9.8776 9.8776 10.9040 10.9040 10.9499 10.9499 k = 0.1636-0.0945 0.1336 ( 5769 PWs) bands (ev): -39.3053 -39.3053 -4.5795 -4.5795 -0.7177 -0.7177 -0.6835 -0.6835 -0.4241 -0.4241 -0.2939 -0.2939 -0.2554 -0.2554 4.7623 4.7623 5.5421 5.5421 5.5515 5.5515 8.9862 8.9862 9.8784 9.8784 11.0181 11.0181 11.0635 11.0635 k = 0.1727-0.0997 0.1410 ( 5769 PWs) bands (ev): -39.3053 -39.3053 -4.5495 -4.5495 -0.7172 -0.7172 -0.6800 -0.6800 -0.4215 -0.4215 -0.2948 -0.2948 -0.2537 -0.2537 4.6434 4.6434 5.4676 5.4676 5.4761 5.4761 9.0038 9.0038 9.8697 9.8697 11.1345 11.1345 11.1795 11.1795 k = 0.1818-0.1050 0.1485 ( 5770 PWs) bands (ev): -39.3053 -39.3053 -4.5182 -4.5182 -0.7165 -0.7165 -0.6763 -0.6763 -0.4188 -0.4188 -0.2956 -0.2956 -0.2518 -0.2518 4.5247 4.5247 5.3932 5.3932 5.4010 5.4010 9.0158 9.0158 9.8499 9.8499 11.2532 11.2532 11.2978 11.2978 k = 0.1909-0.1102 0.1559 ( 5762 PWs) bands (ev): -39.3053 -39.3053 -4.4857 -4.4857 -0.7158 -0.7158 -0.6724 -0.6724 -0.4160 -0.4160 -0.2963 -0.2963 -0.2498 -0.2498 4.4063 4.4063 5.3192 5.3192 5.3263 5.3263 9.0230 9.0230 9.8185 9.8185 11.3739 11.3739 11.4182 11.4182 k = 0.2000-0.1155 0.1633 ( 5746 PWs) bands (ev): -39.3052 -39.3052 -4.4521 -4.4521 -0.7151 -0.7151 -0.6683 -0.6683 -0.4131 -0.4131 -0.2967 -0.2967 -0.2478 -0.2478 4.2883 4.2883 5.2458 5.2458 5.2523 5.2523 9.0261 9.0261 9.7757 9.7757 11.4963 11.4963 11.5404 11.5404 k = 0.2091-0.1207 0.1707 ( 5774 PWs) bands (ev): -39.3052 -39.3052 -4.4173 -4.4173 -0.7143 -0.7143 -0.6640 -0.6640 -0.4101 -0.4101 -0.2969 -0.2969 -0.2456 -0.2456 4.1706 4.1706 5.1731 5.1731 5.1791 5.1791 9.0257 9.0257 9.7224 9.7224 11.6206 11.6206 11.6645 11.6645 k = 0.2182-0.1260 0.1781 ( 5774 PWs) bands (ev): -39.3052 -39.3052 -4.3815 -4.3815 -0.7134 -0.7134 -0.6595 -0.6595 -0.4070 -0.4070 -0.2969 -0.2969 -0.2433 -0.2433 4.0534 4.0534 5.1014 5.1014 5.1069 5.1069 9.0223 9.0223 9.6601 9.6601 11.7464 11.7464 11.7902 11.7902 k = 0.2273-0.1312 0.1856 ( 5774 PWs) bands (ev): -39.3052 -39.3052 -4.3448 -4.3448 -0.7124 -0.7124 -0.6547 -0.6547 -0.4039 -0.4039 -0.2965 -0.2965 -0.2408 -0.2408 3.9367 3.9367 5.0308 5.0308 5.0358 5.0358 9.0161 9.0161 9.5907 9.5907 11.8737 11.8737 11.9175 11.9175 k = 0.2364-0.1365 0.1930 ( 5754 PWs) bands (ev): -39.3051 -39.3051 -4.3072 -4.3072 -0.7114 -0.7114 -0.6497 -0.6497 -0.4007 -0.4007 -0.2959 -0.2959 -0.2382 -0.2382 3.8207 3.8207 4.9613 4.9613 4.9660 4.9660 9.0072 9.0072 9.5161 9.5161 12.0025 12.0025 12.0463 12.0463 k = 0.2455-0.1417 0.2004 ( 5758 PWs) bands (ev): -39.3051 -39.3051 -4.2689 -4.2689 -0.7104 -0.7104 -0.6445 -0.6445 -0.3976 -0.3976 -0.2948 -0.2948 -0.2355 -0.2355 3.7053 3.7053 4.8932 4.8932 4.8975 4.8975 8.9955 8.9955 9.4385 9.4385 12.1327 12.1327 12.1765 12.1765 k = 0.2545-0.1470 0.2078 ( 5758 PWs) bands (ev): -39.3051 -39.3051 -4.2299 -4.2299 -0.7093 -0.7093 -0.6390 -0.6390 -0.3944 -0.3944 -0.2934 -0.2934 -0.2326 -0.2326 3.5906 3.5906 4.8266 4.8266 4.8306 4.8306 8.9804 8.9804 9.3601 9.3601 12.2642 12.2642 12.3081 12.3081 k = 0.2636-0.1522 0.2153 ( 5758 PWs) bands (ev): -39.3050 -39.3050 -4.1904 -4.1904 -0.7081 -0.7081 -0.6332 -0.6332 -0.3913 -0.3913 -0.2916 -0.2916 -0.2295 -0.2295 3.4768 3.4768 4.7615 4.7615 4.7652 4.7652 8.9607 8.9607 9.2838 9.2838 12.3970 12.3970 12.4411 12.4411 k = 0.2727-0.1575 0.2227 ( 5730 PWs) bands (ev): -39.3050 -39.3050 -4.1504 -4.1504 -0.7069 -0.7069 -0.6271 -0.6271 -0.3883 -0.3883 -0.2894 -0.2894 -0.2262 -0.2262 3.3638 3.3638 4.6981 4.6981 4.7015 4.7015 8.9343 8.9343 9.2127 9.2127 12.5311 12.5311 12.5754 12.5754 k = 0.2818-0.1627 0.2301 ( 5746 PWs) bands (ev): -39.3050 -39.3050 -4.1101 -4.1101 -0.7057 -0.7057 -0.6207 -0.6207 -0.3853 -0.3853 -0.2867 -0.2867 -0.2226 -0.2226 3.2519 3.2519 4.6364 4.6364 4.6397 4.6397 8.8984 8.8984 9.1511 9.1511 12.6665 12.6665 12.7109 12.7109 k = 0.2909-0.1680 0.2375 ( 5750 PWs) bands (ev): -39.3050 -39.3050 -4.0696 -4.0696 -0.7045 -0.7045 -0.6140 -0.6140 -0.3824 -0.3824 -0.2836 -0.2836 -0.2188 -0.2188 3.1410 3.1410 4.5766 4.5766 4.5797 4.5797 8.8507 8.8507 9.1018 9.1018 12.8031 12.8031 12.8478 12.8478 k = 0.3000-0.1732 0.2449 ( 5746 PWs) bands (ev): -39.3049 -39.3049 -4.0290 -4.0290 -0.7032 -0.7032 -0.6071 -0.6071 -0.3797 -0.3797 -0.2800 -0.2800 -0.2146 -0.2146 3.0314 3.0314 4.5187 4.5187 4.5216 4.5216 8.7921 8.7921 9.0649 9.0649 12.9410 12.9410 12.9859 12.9859 k = 0.3091-0.1785 0.2524 ( 5746 PWs) bands (ev): -39.3049 -39.3049 -3.9886 -3.9886 -0.7020 -0.7020 -0.5998 -0.5998 -0.3770 -0.3770 -0.2761 -0.2761 -0.2101 -0.2101 2.9232 2.9232 4.4628 4.4628 4.4655 4.4655 8.7260 8.7260 9.0376 9.0376 13.0801 13.0801 13.1253 13.1253 k = 0.3182-0.1837 0.2598 ( 5738 PWs) bands (ev): -39.3049 -39.3049 -3.9483 -3.9483 -0.7008 -0.7008 -0.5922 -0.5922 -0.3745 -0.3745 -0.2717 -0.2717 -0.2051 -0.2051 2.8165 2.8165 4.4090 4.4090 4.4116 4.4116 8.6561 8.6561 9.0166 9.0166 13.2204 13.2204 13.2659 13.2659 k = 0.3273-0.1890 0.2672 ( 5730 PWs) bands (ev): -39.3048 -39.3048 -3.9085 -3.9085 -0.6996 -0.6996 -0.5843 -0.5843 -0.3721 -0.3721 -0.2671 -0.2671 -0.1996 -0.1996 2.7114 2.7114 4.3574 4.3574 4.3598 4.3598 8.5852 8.5852 8.9996 8.9996 13.3620 13.3620 13.4079 13.4079 k = 0.3364-0.1942 0.2746 ( 5730 PWs) bands (ev): -39.3048 -39.3048 -3.8692 -3.8692 -0.6984 -0.6984 -0.5763 -0.5763 -0.3698 -0.3698 -0.2623 -0.2623 -0.1934 -0.1934 2.6082 2.6082 4.3080 4.3080 4.3103 4.3103 8.5151 8.5151 8.9851 8.9851 13.5049 13.5049 13.5511 13.5511 k = 0.3455-0.1994 0.2821 ( 5742 PWs) bands (ev): -39.3048 -39.3048 -3.8307 -3.8307 -0.6973 -0.6973 -0.5680 -0.5680 -0.3676 -0.3676 -0.2574 -0.2574 -0.1864 -0.1864 2.5070 2.5070 4.2609 4.2609 4.2630 4.2630 8.4468 8.4468 8.9725 8.9725 13.6490 13.6490 13.6955 13.6955 k = 0.3545-0.2047 0.2895 ( 5738 PWs) bands (ev): -39.3048 -39.3048 -3.7930 -3.7930 -0.6962 -0.6962 -0.5596 -0.5596 -0.3655 -0.3655 -0.2524 -0.2524 -0.1785 -0.1785 2.4080 2.4080 4.2161 4.2161 4.2181 4.2181 8.3810 8.3810 8.9613 8.9613 13.7944 13.7944 13.8413 13.8413 k = 0.3636-0.2099 0.2969 ( 5738 PWs) bands (ev): -39.3048 -39.3048 -3.7564 -3.7564 -0.6952 -0.6952 -0.5511 -0.5511 -0.3635 -0.3635 -0.2476 -0.2476 -0.1696 -0.1696 2.3116 2.3116 4.1738 4.1738 4.1756 4.1756 8.3182 8.3182 8.9511 8.9511 13.9411 13.9411 13.9884 13.9884 k = 0.3727-0.2152 0.3043 ( 5742 PWs) bands (ev): -39.3047 -39.3047 -3.7211 -3.7211 -0.6943 -0.6943 -0.5427 -0.5427 -0.3616 -0.3616 -0.2429 -0.2429 -0.1596 -0.1596 2.2180 2.2180 4.1339 4.1339 4.1356 4.1356 8.2588 8.2588 8.9418 8.9418 14.0891 14.0891 14.1367 14.1367 k = 0.3818-0.2204 0.3118 ( 5734 PWs) bands (ev): -39.3047 -39.3047 -3.6872 -3.6872 -0.6934 -0.6934 -0.5344 -0.5344 -0.3597 -0.3597 -0.2386 -0.2386 -0.1485 -0.1485 2.1274 2.1274 4.0965 4.0965 4.0981 4.0981 8.2030 8.2030 8.9333 8.9333 14.2383 14.2383 14.2864 14.2864 k = 0.3909-0.2257 0.3192 ( 5734 PWs) bands (ev): -39.3047 -39.3047 -3.6549 -3.6549 -0.6926 -0.6926 -0.5262 -0.5262 -0.3580 -0.3580 -0.2345 -0.2345 -0.1364 -0.1364 2.0402 2.0402 4.0617 4.0617 4.0631 4.0631 8.1509 8.1509 8.9255 8.9255 14.3889 14.3889 14.4374 14.4374 k = 0.4000-0.2309 0.3266 ( 5746 PWs) bands (ev): -39.3047 -39.3047 -3.6244 -3.6244 -0.6919 -0.6919 -0.5184 -0.5184 -0.3564 -0.3564 -0.2307 -0.2307 -0.1231 -0.1231 1.9569 1.9569 4.0295 4.0295 4.0308 4.0308 8.1026 8.1026 8.9184 8.9184 14.5407 14.5407 14.5897 14.5897 k = 0.4091-0.2362 0.3340 ( 5742 PWs) bands (ev): -39.3047 -39.3047 -3.5959 -3.5959 -0.6912 -0.6912 -0.5110 -0.5110 -0.3548 -0.3548 -0.2273 -0.2273 -0.1090 -0.1090 1.8778 1.8778 3.9999 3.9999 4.0011 4.0011 8.0584 8.0584 8.9120 8.9120 14.6938 14.6938 14.7432 14.7432 k = 0.4182-0.2414 0.3414 ( 5730 PWs) bands (ev): -39.3047 -39.3047 -3.5695 -3.5695 -0.6906 -0.6906 -0.5040 -0.5040 -0.3534 -0.3534 -0.2242 -0.2242 -0.0942 -0.0942 1.8033 1.8033 3.9731 3.9731 3.9741 3.9741 8.0183 8.0183 8.9062 8.9062 14.8481 14.8481 14.8979 14.8979 k = 0.4273-0.2467 0.3489 ( 5758 PWs) bands (ev): -39.3047 -39.3047 -3.5454 -3.5454 -0.6901 -0.6901 -0.4976 -0.4976 -0.3521 -0.3521 -0.2215 -0.2215 -0.0791 -0.0791 1.7341 1.7341 3.9489 3.9489 3.9499 3.9499 7.9822 7.9822 8.9010 8.9010 15.0034 15.0034 15.0538 15.0538 k = 0.4364-0.2519 0.3563 ( 5758 PWs) bands (ev): -39.3047 -39.3047 -3.5237 -3.5237 -0.6896 -0.6896 -0.4918 -0.4918 -0.3509 -0.3509 -0.2191 -0.2191 -0.0639 -0.0639 1.6708 1.6708 3.9275 3.9275 3.9284 3.9284 7.9503 7.9503 8.8965 8.8965 15.1598 15.1598 15.2106 15.2106 k = 0.4455-0.2572 0.3637 ( 5742 PWs) bands (ev): -39.3046 -39.3046 -3.5047 -3.5047 -0.6893 -0.6893 -0.4867 -0.4867 -0.3498 -0.3498 -0.2170 -0.2170 -0.0491 -0.0491 1.6138 1.6138 3.9090 3.9090 3.9097 3.9097 7.9227 7.9227 8.8925 8.8925 15.3168 15.3168 15.3682 15.3682 k = 0.4545-0.2624 0.3711 ( 5742 PWs) bands (ev): -39.3046 -39.3046 -3.4883 -3.4883 -0.6889 -0.6889 -0.4823 -0.4823 -0.3489 -0.3489 -0.2153 -0.2153 -0.0353 -0.0353 1.5640 1.5640 3.8932 3.8932 3.8939 3.8939 7.8992 7.8992 8.8892 8.8892 15.4741 15.4741 15.5261 15.5261 k = 0.4636-0.2677 0.3786 ( 5734 PWs) bands (ev): -39.3046 -39.3046 -3.4748 -3.4748 -0.6887 -0.6887 -0.4787 -0.4787 -0.3481 -0.3481 -0.2139 -0.2139 -0.0229 -0.0229 1.5220 1.5220 3.8803 3.8803 3.8809 3.8809 7.8800 7.8800 8.8865 8.8865 15.6307 15.6307 15.6833 15.6833 k = 0.4727-0.2729 0.3860 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4642 -3.4642 -0.6885 -0.6885 -0.4759 -0.4759 -0.3475 -0.3475 -0.2128 -0.2128 -0.0126 -0.0126 1.4885 1.4885 3.8702 3.8702 3.8707 3.8707 7.8650 7.8650 8.8844 8.8844 15.7849 15.7849 15.8380 15.8380 k = 0.4818-0.2782 0.3934 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4565 -3.4565 -0.6883 -0.6883 -0.4739 -0.4739 -0.3470 -0.3470 -0.2120 -0.2120 -0.0047 -0.0047 1.4640 1.4640 3.8630 3.8630 3.8635 3.8635 7.8543 7.8543 8.8829 8.8829 15.9318 15.9318 15.9850 15.9850 k = 0.4909-0.2834 0.4008 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4519 -3.4519 -0.6882 -0.6882 -0.4726 -0.4726 -0.3467 -0.3467 -0.2115 -0.2115 0.0002 0.0002 1.4491 1.4491 3.8587 3.8587 3.8591 3.8591 7.8479 7.8479 8.8820 8.8820 16.0573 16.0573 16.1089 16.1089 k = 0.5000-0.2887 0.4082 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4504 -3.4504 -0.6882 -0.6882 -0.4722 -0.4722 -0.3467 -0.3467 -0.2113 -0.2113 0.0018 0.0018 1.4441 1.4441 3.8572 3.8572 3.8577 3.8577 7.8458 7.8458 8.8816 8.8816 16.1157 16.1157 16.1642 16.1642 k = 0.5000-0.2887 0.4082 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4504 -3.4504 -0.6882 -0.6882 -0.4722 -0.4722 -0.3467 -0.3467 -0.2113 -0.2113 0.0018 0.0018 1.4441 1.4441 3.8572 3.8572 3.8577 3.8577 7.8458 7.8458 8.8816 8.8816 16.1157 16.1157 16.1642 16.1642 k = 0.5000-0.2784 0.4155 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4505 -3.4502 -0.6898 -0.6863 -0.4783 -0.4665 -0.3486 -0.3445 -0.2146 -0.2084 -0.0005 0.0050 1.4437 1.4444 3.8536 3.8560 3.8566 3.8567 7.8505 7.8523 8.8849 8.8854 16.0986 16.1023 16.1446 16.1543 k = 0.5000-0.2681 0.4228 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4505 -3.4500 -0.6911 -0.6841 -0.4845 -0.4610 -0.3502 -0.3420 -0.2181 -0.2057 -0.0020 0.0089 1.4432 1.4445 3.8449 3.8495 3.8539 3.8539 7.8665 7.8701 8.8953 8.8962 16.0479 16.0536 16.0959 16.1152 k = 0.5000-0.2577 0.4301 ( 5730 PWs) bands (ev): -39.3046 -39.3046 -3.4505 -3.4498 -0.6920 -0.6816 -0.4909 -0.4560 -0.3514 -0.3394 -0.2217 -0.2034 -0.0027 0.0136 1.4425 1.4444 3.8314 3.8382 3.8494 3.8494 7.8936 7.8989 8.9126 8.9141 15.9589 15.9671 16.0204 16.0440 k = 0.5000-0.2474 0.4374 ( 5726 PWs) bands (ev): -39.3046 -39.3046 -3.4504 -3.4495 -0.6926 -0.6788 -0.4975 -0.4515 -0.3523 -0.3365 -0.2256 -0.2015 -0.0026 0.0190 1.4416 1.4442 3.8133 3.8222 3.8431 3.8432 7.9316 7.9385 8.9368 8.9387 15.8362 15.8479 15.9207 15.9425 k = 0.5000-0.2371 0.4447 ( 5730 PWs) bands (ev): -39.3046 -39.3046 -3.4503 -3.4491 -0.6929 -0.6756 -0.5041 -0.4474 -0.3528 -0.3335 -0.2296 -0.1999 -0.0018 0.0251 1.4407 1.4439 3.7911 3.8020 3.8353 3.8355 7.9800 7.9885 8.9677 8.9701 15.6884 15.7034 15.8025 15.8203 k = 0.5000-0.2268 0.4520 ( 5734 PWs) bands (ev): -39.3046 -39.3046 -3.4501 -3.4488 -0.6929 -0.6723 -0.5107 -0.4439 -0.3530 -0.3303 -0.2336 -0.1986 -0.0003 0.0319 1.4396 1.4435 3.7651 3.7779 3.8261 3.8262 8.0385 8.0484 9.0051 9.0080 15.5226 15.5402 15.6717 15.6856 k = 0.5000-0.2165 0.4593 ( 5742 PWs) bands (ev): -39.3046 -39.3046 -3.4499 -3.4483 -0.6926 -0.6687 -0.5173 -0.4410 -0.3528 -0.3270 -0.2376 -0.1977 0.0019 0.0393 1.4384 1.4429 3.7359 3.7505 3.8155 3.8157 8.1066 8.1178 9.0488 9.0522 15.3442 15.3637 15.5324 15.5432 k = 0.5000-0.2062 0.4666 ( 5742 PWs) bands (ev): -39.3046 -39.3046 -3.4496 -3.4479 -0.6920 -0.6648 -0.5239 -0.4387 -0.3523 -0.3235 -0.2416 -0.1971 0.0048 0.0473 1.4370 1.4422 3.7040 3.7202 3.8038 3.8039 8.1838 8.1962 9.0985 9.1024 15.1568 15.1778 15.3875 15.3957 k = 0.5000-0.1959 0.4739 ( 5746 PWs) bands (ev): -39.3046 -39.3046 -3.4493 -3.4473 -0.6911 -0.6608 -0.5304 -0.4368 -0.3516 -0.3200 -0.2455 -0.1968 0.0082 0.0556 1.4356 1.4414 3.6699 3.6876 3.7910 3.7913 8.2696 8.2831 9.1539 9.1584 14.9630 14.9853 15.2385 15.2447 k = 0.5000-0.1856 0.4811 ( 5744 PWs) bands (ev): -39.3046 -39.3046 -3.4490 -3.4468 -0.6900 -0.6565 -0.5369 -0.4354 -0.3507 -0.3164 -0.2493 -0.1968 0.0122 0.0644 1.4341 1.4405 3.6342 3.6533 3.7775 3.7778 8.3635 8.3779 9.2147 9.2197 14.7648 14.7880 15.0869 15.0913 k = 0.5000-0.1753 0.4884 ( 5746 PWs) bands (ev): -39.3046 -39.3046 -3.4486 -3.4463 -0.6886 -0.6522 -0.5432 -0.4345 -0.3498 -0.3127 -0.2529 -0.1971 0.0166 0.0734 1.4325 1.4395 3.5973 3.6176 3.7634 3.7637 8.4648 8.4801 9.2804 9.2859 14.5636 14.5876 14.9338 14.9367 k = 0.5000-0.1650 0.4957 ( 5756 PWs) bands (ev): -39.3046 -39.3046 -3.4482 -3.4457 -0.6869 -0.6477 -0.5494 -0.4338 -0.3489 -0.3089 -0.2562 -0.1976 0.0214 0.0826 1.4309 1.4385 3.5598 3.5813 3.7489 3.7493 8.5733 8.5892 9.3506 9.3567 14.3604 14.3851 14.7799 14.7815 k = 0.5000-0.1546 0.5030 ( 5744 PWs) bands (ev): -39.3046 -39.3046 -3.4478 -3.4451 -0.6850 -0.6432 -0.5556 -0.4335 -0.3482 -0.3051 -0.2593 -0.1984 0.0266 0.0920 1.4292 1.4374 3.5221 3.5446 3.7342 3.7346 8.6882 8.7046 9.4249 9.4316 14.1561 14.1815 14.6262 14.6266 k = 0.5000-0.1443 0.5103 ( 5748 PWs) bands (ev): -39.3046 -39.3046 -3.4474 -3.4446 -0.6829 -0.6386 -0.5615 -0.4333 -0.3478 -0.3012 -0.2621 -0.1994 0.0320 0.1013 1.4275 1.4362 3.4848 3.5082 3.7195 3.7199 8.8092 8.8261 9.5028 9.5101 13.9514 13.9773 14.4727 14.4734 k = 0.5000-0.1340 0.5176 ( 5744 PWs) bands (ev): -39.3046 -39.3046 -3.4470 -3.4440 -0.6806 -0.6340 -0.5674 -0.4332 -0.3476 -0.2974 -0.2646 -0.2006 0.0377 0.1106 1.4259 1.4351 3.4482 3.4724 3.7050 3.7054 8.9357 8.9529 9.5836 9.5915 13.7468 13.7734 14.3206 14.3224 k = 0.5000-0.1237 0.5249 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4466 -3.4434 -0.6782 -0.6295 -0.5730 -0.4333 -0.3477 -0.2935 -0.2667 -0.2020 0.0434 0.1197 1.4242 1.4339 3.4127 3.4376 3.6908 3.6912 9.0674 9.0848 9.6666 9.6752 13.5430 13.5701 14.1711 14.1739 k = 0.5000-0.1134 0.5322 ( 5736 PWs) bands (ev): -39.3046 -39.3046 -3.4462 -3.4429 -0.6755 -0.6252 -0.5786 -0.4334 -0.3481 -0.2897 -0.2685 -0.2036 0.0491 0.1286 1.4225 1.4328 3.3787 3.4043 3.6771 3.6775 9.2036 9.2211 9.7512 9.7605 13.3405 13.3682 14.0250 14.0288 k = 0.5000-0.1031 0.5395 ( 5744 PWs) bands (ev): -39.3046 -39.3046 -3.4458 -3.4424 -0.6727 -0.6209 -0.5840 -0.4334 -0.3488 -0.2859 -0.2699 -0.2053 0.0547 0.1370 1.4210 1.4317 3.3465 3.3726 3.6640 3.6645 9.3440 9.3615 9.8363 9.8464 13.1397 13.1680 13.8834 13.8881 k = 0.5000-0.0928 0.5468 ( 5744 PWs) bands (ev): -39.3046 -39.3046 -3.4455 -3.4419 -0.6698 -0.6169 -0.5892 -0.4335 -0.3498 -0.2822 -0.2711 -0.2071 0.0602 0.1450 1.4195 1.4306 3.3165 3.3431 3.6518 3.6523 9.4879 9.5052 9.9211 9.9320 12.9412 12.9701 13.7472 13.7530 k = 0.5000-0.0825 0.5541 ( 5752 PWs) bands (ev): -39.3046 -39.3046 -3.4451 -3.4414 -0.6668 -0.6131 -0.5942 -0.4335 -0.3510 -0.2786 -0.2720 -0.2090 0.0653 0.1525 1.4181 1.4296 3.2889 3.3159 3.6405 3.6411 9.6347 9.6516 10.0043 10.0160 12.7457 12.7754 13.6179 13.6246 k = 0.5000-0.0722 0.5613 ( 5752 PWs) bands (ev): -39.3046 -39.3046 -3.4448 -3.4410 -0.6637 -0.6097 -0.5991 -0.4335 -0.3524 -0.2751 -0.2727 -0.2110 0.0701 0.1593 1.4168 1.4287 3.2639 3.2912 3.6303 3.6308 9.7834 9.7999 10.0846 10.0971 12.5540 12.5846 13.4967 13.5044 k = 0.5000-0.0619 0.5686 ( 5748 PWs) bands (ev): -39.3046 -39.3046 -3.4445 -3.4406 -0.6605 -0.6066 -0.6037 -0.4334 -0.3537 -0.2733 -0.2718 -0.2129 0.0745 0.1654 1.4156 1.4278 3.2418 3.2695 3.6212 3.6218 9.9329 9.9487 10.1603 10.1737 12.3673 12.3989 13.3853 13.3941 k = 0.5000-0.0515 0.5759 ( 5744 PWs) bands (ev): -39.3046 -39.3046 -3.4443 -3.4403 -0.6574 -0.6081 -0.6038 -0.4333 -0.3551 -0.2736 -0.2688 -0.2149 0.0783 0.1707 1.4146 1.4271 3.2228 3.2507 3.6133 3.6140 10.0815 10.0961 10.2296 10.2438 12.1874 12.2203 13.2857 13.2954 k = 0.5000-0.0412 0.5832 ( 5744 PWs) bands (ev): -39.3046 -39.3046 -3.4441 -3.4401 -0.6543 -0.6122 -0.6016 -0.4332 -0.3563 -0.2739 -0.2660 -0.2167 0.0816 0.1751 1.4138 1.4265 3.2070 3.2351 3.6068 3.6075 10.2260 10.2393 10.2906 10.3055 12.0171 12.0516 13.1999 13.2104 k = 0.5000-0.0309 0.5905 ( 5740 PWs) bands (ev): -39.3046 -39.3046 -3.4439 -3.4398 -0.6514 -0.6159 -0.5997 -0.4331 -0.3574 -0.2741 -0.2637 -0.2183 0.0841 0.1786 1.4131 1.4260 3.1946 3.2228 3.6017 3.6023 10.3402 10.3566 10.3625 10.3732 11.8614 11.8981 13.1300 13.1413 k = 0.5000-0.0206 0.5978 ( 5740 PWs) bands (ev): -39.3046 -39.3046 -3.4438 -3.4397 -0.6489 -0.6189 -0.5984 -0.4330 -0.3582 -0.2742 -0.2620 -0.2195 0.0860 0.1811 1.4126 1.4256 3.1857 3.2140 3.5980 3.5987 10.3785 10.3950 10.4799 10.4886 11.7293 11.7685 13.0782 13.0901 k = 0.5000-0.0103 0.6051 ( 5732 PWs) bands (ev): -39.3046 -39.3046 -3.4437 -3.4396 -0.6471 -0.6210 -0.5976 -0.4329 -0.3587 -0.2743 -0.2608 -0.2203 0.0872 0.1827 1.4123 1.4254 3.1803 3.2086 3.5957 3.5964 10.4020 10.4188 10.5646 10.5709 11.6361 11.6777 13.0462 13.0586 k = 0.5000-0.0000 0.6124 ( 5708 PWs) bands (ev): -39.3046 -39.3046 -3.4437 -3.4396 -0.6464 -0.6218 -0.5974 -0.4329 -0.3588 -0.2743 -0.2604 -0.2206 0.0876 0.1832 1.4122 1.4253 3.1785 3.2068 3.5950 3.5957 10.4100 10.4269 10.5963 10.6016 11.6014 11.6442 13.0355 13.0479 k = 0.5000-0.0000 0.6124 ( 5708 PWs) bands (ev): -39.3046 -39.3046 -3.4437 -3.4396 -0.6464 -0.6218 -0.5974 -0.4329 -0.3588 -0.2743 -0.2604 -0.2206 0.0876 0.1832 1.4122 1.4253 3.1785 3.2068 3.5950 3.5957 10.4100 10.4269 10.5963 10.6016 11.6014 11.6442 13.0355 13.0479 k = 0.4938 0.0108 0.6124 ( 5740 PWs) bands (ev): -39.3046 -39.3046 -3.4440 -3.4399 -0.6468 -0.6216 -0.5974 -0.4329 -0.3588 -0.2747 -0.2603 -0.2205 0.0871 0.1826 1.4123 1.4255 3.1783 3.2064 3.5985 3.5997 10.3937 10.4092 10.5924 10.5979 11.6199 11.6620 13.0428 13.0553 k = 0.4875 0.0217 0.6124 ( 5740 PWs) bands (ev): -39.3046 -39.3046 -3.4449 -3.4408 -0.6479 -0.6210 -0.5974 -0.4329 -0.3586 -0.2760 -0.2597 -0.2201 0.0858 0.1811 1.4124 1.4259 3.1772 3.2045 3.6098 3.6118 10.3377 10.3490 10.5923 10.5981 11.6723 11.7130 13.0635 13.0761 k = 0.4813 0.0325 0.6124 ( 5740 PWs) bands (ev): -39.3046 -39.3046 -3.4463 -3.4423 -0.6495 -0.6200 -0.5973 -0.4330 -0.3583 -0.2780 -0.2589 -0.2196 0.0838 0.1788 1.4123 1.4261 3.1745 3.2007 3.6291 3.6324 10.2456 10.2521 10.6003 10.6066 11.7514 11.7903 13.0958 13.1084 k = 0.4750 0.0433 0.6124 ( 5737 PWs) bands (ev): -39.3046 -39.3046 -3.4482 -3.4441 -0.6517 -0.6189 -0.5972 -0.4330 -0.3580 -0.2805 -0.2579 -0.2188 0.0814 0.1758 1.4117 1.4261 3.1700 3.1948 3.6563 3.6610 10.1299 10.1325 10.6123 10.6189 11.8498 11.8869 13.1382 13.1507 k = 0.4688 0.0541 0.6124 ( 5739 PWs) bands (ev): -39.3046 -39.3046 -3.4503 -3.4464 -0.6542 -0.6178 -0.5969 -0.4330 -0.3576 -0.2834 -0.2567 -0.2179 0.0786 0.1724 1.4108 1.4258 3.1638 3.1871 3.6909 3.6969 10.0004 10.0007 10.6252 10.6319 11.9618 11.9975 13.1895 13.2017 k = 0.4625 0.0650 0.6124 ( 5739 PWs) bands (ev): -39.3046 -39.3046 -3.4528 -3.4488 -0.6568 -0.6168 -0.5965 -0.4329 -0.3572 -0.2866 -0.2556 -0.2168 0.0755 0.1687 1.4093 1.4249 3.1563 3.1780 3.7318 3.7391 9.8622 9.8647 10.6375 10.6442 12.0837 12.1183 13.2486 13.2603 k = 0.4562 0.0758 0.6124 ( 5750 PWs) bands (ev): -39.3046 -39.3046 -3.4554 -3.4515 -0.6596 -0.6160 -0.5960 -0.4327 -0.3569 -0.2898 -0.2546 -0.2157 0.0724 0.1648 1.4074 1.4237 3.1478 3.1680 3.7781 3.7864 9.7223 9.7264 10.6487 10.6551 12.2132 12.2468 13.3146 13.3257 k = 0.4500 0.0866 0.6124 ( 5746 PWs) bands (ev): -39.3046 -39.3046 -3.4581 -3.4543 -0.6624 -0.6154 -0.5952 -0.4325 -0.3567 -0.2930 -0.2536 -0.2145 0.0692 0.1608 1.4051 1.4220 3.1387 3.1575 3.8284 3.8376 9.5834 9.5886 10.6585 10.6646 12.3486 12.3814 13.3866 13.3970 k = 0.4437 0.0974 0.6124 ( 5743 PWs) bands (ev): -39.3046 -39.3046 -3.4609 -3.4571 -0.6651 -0.6150 -0.5943 -0.4321 -0.3566 -0.2961 -0.2527 -0.2133 0.0660 0.1569 1.4025 1.4199 3.1294 3.1469 3.8817 3.8914 9.4479 9.4539 10.6669 10.6727 12.4886 12.5208 13.4639 13.4735 k = 0.4375 0.1083 0.6124 ( 5755 PWs) bands (ev): -39.3046 -39.3046 -3.4636 -3.4599 -0.6678 -0.6149 -0.5933 -0.4316 -0.3566 -0.2990 -0.2519 -0.2121 0.0630 0.1530 1.3996 1.4176 3.1202 3.1366 3.9366 3.9466 9.3175 9.3240 10.6740 10.6795 12.6326 12.6643 13.5457 13.5546 k = 0.4313 0.1191 0.6124 ( 5755 PWs) bands (ev): -39.3046 -39.3046 -3.4663 -3.4627 -0.6704 -0.6148 -0.5922 -0.4310 -0.3568 -0.3016 -0.2512 -0.2109 0.0601 0.1494 1.3967 1.4151 3.1113 3.1268 3.9918 4.0020 9.1939 9.2006 10.6800 10.6850 12.7798 12.8110 13.6315 13.6395 k = 0.4250 0.1299 0.6124 ( 5760 PWs) bands (ev): -39.3046 -39.3046 -3.4688 -3.4652 -0.6728 -0.6150 -0.5912 -0.4303 -0.3573 -0.3040 -0.2506 -0.2097 0.0575 0.1460 1.3937 1.4126 3.1030 3.1176 4.0462 4.0563 9.0784 9.0851 10.6848 10.6896 12.9297 12.9606 13.7205 13.7275 k = 0.4188 0.1407 0.6124 ( 5756 PWs) bands (ev): -39.3046 -39.3046 -3.4712 -3.4676 -0.6749 -0.6152 -0.5901 -0.4296 -0.3579 -0.3061 -0.2501 -0.2086 0.0550 0.1429 1.3908 1.4101 3.0954 3.1093 4.0984 4.1081 8.9725 8.9790 10.6888 10.6932 13.0818 13.1123 13.8120 13.8179 k = 0.4125 0.1516 0.6124 ( 5764 PWs) bands (ev): -39.3046 -39.3046 -3.4733 -3.4698 -0.6769 -0.6154 -0.5892 -0.4288 -0.3586 -0.3078 -0.2496 -0.2077 0.0529 0.1401 1.3881 1.4077 3.0887 3.1019 4.1471 4.1564 8.8774 8.8835 10.6920 10.6961 13.2354 13.2656 13.9050 13.9097 k = 0.4062 0.1624 0.6124 ( 5763 PWs) bands (ev): -39.3046 -39.3046 -3.4751 -3.4717 -0.6786 -0.6157 -0.5883 -0.4280 -0.3595 -0.3091 -0.2493 -0.2068 0.0511 0.1378 1.3857 1.4055 3.0828 3.0955 4.1911 4.1998 8.7945 8.8000 10.6944 10.6983 13.3899 13.4198 13.9980 14.0012 k = 0.4000 0.1732 0.6124 ( 5769 PWs) bands (ev): -39.3046 -39.3046 -3.4767 -3.4733 -0.6800 -0.6159 -0.5875 -0.4273 -0.3603 -0.3102 -0.2490 -0.2061 0.0495 0.1358 1.3836 1.4036 3.0780 3.0902 4.2292 4.2371 8.7248 8.7296 10.6963 10.7000 13.5443 13.5737 14.0885 14.0903 k = 0.3937 0.1840 0.6124 ( 5760 PWs) bands (ev): -39.3046 -39.3046 -3.4780 -3.4746 -0.6811 -0.6161 -0.5870 -0.4267 -0.3611 -0.3110 -0.2488 -0.2055 0.0483 0.1342 1.3819 1.4021 3.0741 3.0860 4.2602 4.2674 8.6695 8.6734 10.6977 10.7012 13.6968 13.7256 14.1692 14.1732 k = 0.3875 0.1949 0.6124 ( 5756 PWs) bands (ev): -39.3046 -39.3046 -3.4789 -3.4755 -0.6819 -0.6163 -0.5865 -0.4262 -0.3617 -0.3115 -0.2486 -0.2050 0.0475 0.1331 1.3806 1.4009 3.0714 3.0830 4.2831 4.2897 8.6294 8.6324 10.6986 10.7020 13.8439 13.8712 14.2273 14.2377 k = 0.3812 0.2057 0.6124 ( 5748 PWs) bands (ev): -39.3046 -39.3046 -3.4794 -3.4761 -0.6823 -0.6164 -0.5863 -0.4259 -0.3621 -0.3118 -0.2485 -0.2048 0.0470 0.1324 1.3798 1.4002 3.0697 3.0812 4.2972 4.3033 8.6052 8.6074 10.6992 10.7025 13.9754 13.9979 14.2409 14.2579 k = 0.3750 0.2165 0.6124 ( 5752 PWs) bands (ev): -39.3046 -39.3046 -3.4796 -3.4763 -0.6825 -0.6164 -0.5862 -0.4258 -0.3623 -0.3119 -0.2485 -0.2047 0.0468 0.1322 1.3796 1.4000 3.0691 3.0806 4.3020 4.3079 8.5971 8.5990 10.6994 10.7027 14.0498 14.0549 14.2271 14.2399 k = 0.3750 0.2165 0.6124 ( 5752 PWs) bands (ev): -39.3046 -39.3046 -3.4796 -3.4763 -0.6825 -0.6164 -0.5862 -0.4258 -0.3623 -0.3119 -0.2485 -0.2047 0.0468 0.1322 1.3796 1.4000 3.0691 3.0806 4.3020 4.3079 8.5971 8.5990 10.6994 10.7027 14.0498 14.0549 14.2271 14.2399 k = 0.3685 0.2128 0.6018 ( 5746 PWs) bands (ev): -39.3046 -39.3046 -3.4867 -3.4833 -0.6815 -0.6171 -0.5865 -0.4266 -0.3625 -0.3148 -0.2461 -0.2061 0.0456 0.1328 1.3772 1.3989 3.0524 3.0631 4.3464 4.3526 8.6294 8.6307 10.8600 10.8649 13.9295 13.9341 14.1395 14.1585 k = 0.3621 0.2090 0.5913 ( 5746 PWs) bands (ev): -39.3046 -39.3046 -3.4948 -3.4915 -0.6805 -0.6193 -0.5855 -0.4277 -0.3626 -0.3177 -0.2437 -0.2075 0.0425 0.1313 1.3772 1.4000 3.0419 3.0519 4.3925 4.3989 8.6615 8.6622 11.0158 11.0227 13.8106 13.8149 14.0575 14.0834 k = 0.3556 0.2053 0.5807 ( 5742 PWs) bands (ev): -39.3046 -39.3046 -3.5042 -3.5008 -0.6795 -0.6224 -0.5838 -0.4291 -0.3626 -0.3207 -0.2416 -0.2089 0.0373 0.1275 1.3800 1.4038 3.0376 3.0468 4.4401 4.4469 8.6936 8.6936 11.1638 11.1730 13.6933 13.6974 13.9794 14.0132 k = 0.3491 0.2016 0.5701 ( 5752 PWs) bands (ev): -39.3046 -39.3046 -3.5148 -3.5115 -0.6786 -0.6262 -0.5819 -0.4309 -0.3625 -0.3236 -0.2396 -0.2104 0.0297 0.1212 1.3863 1.4109 3.0393 3.0479 4.4893 4.4963 8.7250 8.7255 11.3008 11.3127 13.5775 13.5813 13.9023 13.9440 k = 0.3427 0.1978 0.5596 ( 5756 PWs) bands (ev): -39.3047 -39.3047 -3.5268 -3.5235 -0.6778 -0.6301 -0.5801 -0.4330 -0.3624 -0.3264 -0.2379 -0.2119 0.0199 0.1125 1.3965 1.4217 3.0468 3.0548 4.5399 4.5471 8.7564 8.7575 11.4235 11.4382 13.4631 13.4668 13.8222 13.8698 k = 0.3362 0.1941 0.5490 ( 5750 PWs) bands (ev): -39.3047 -39.3047 -3.5401 -3.5369 -0.6770 -0.6342 -0.5785 -0.4355 -0.3622 -0.3291 -0.2366 -0.2135 0.0077 0.1014 1.4112 1.4368 3.0600 3.0675 4.5917 4.5992 8.7878 8.7894 11.5287 11.5463 13.3500 13.3537 13.7359 13.7865 k = 0.3297 0.1904 0.5385 ( 5750 PWs) bands (ev): -39.3047 -39.3047 -3.5549 -3.5517 -0.6763 -0.6383 -0.5775 -0.4383 -0.3619 -0.3318 -0.2355 -0.2152 -0.0066 0.0881 1.4305 1.4563 3.0786 3.0856 4.6448 4.6525 8.8192 8.8214 11.6137 11.6341 13.2381 13.2418 13.6431 13.6943 k = 0.3233 0.1866 0.5279 ( 5746 PWs) bands (ev): -39.3047 -39.3047 -3.5712 -3.5681 -0.6756 -0.6424 -0.5769 -0.4415 -0.3615 -0.3344 -0.2347 -0.2169 -0.0228 0.0728 1.4549 1.4806 3.1024 3.1089 4.6990 4.7069 8.8505 8.8532 11.6773 11.7000 13.1274 13.1311 13.5453 13.5958 k = 0.3168 0.1829 0.5173 ( 5746 PWs) bands (ev): -39.3047 -39.3047 -3.5890 -3.5860 -0.6750 -0.6464 -0.5770 -0.4451 -0.3611 -0.3368 -0.2344 -0.2188 -0.0406 0.0558 1.4843 1.5097 3.1310 3.1372 4.7541 4.7623 8.8817 8.8848 11.7196 11.7441 13.0176 13.0214 13.4441 13.4935 k = 0.3103 0.1792 0.5068 ( 5750 PWs) bands (ev): -39.3047 -39.3047 -3.6083 -3.6054 -0.6745 -0.6503 -0.5776 -0.4492 -0.3606 -0.3393 -0.2344 -0.2207 -0.0597 0.0376 1.5188 1.5437 3.1644 3.1702 4.8102 4.8186 8.9125 8.9162 11.7421 11.7679 12.9087 12.9125 13.3409 13.3891 k = 0.3039 0.1754 0.4962 ( 5750 PWs) bands (ev): -39.3047 -39.3047 -3.6292 -3.6265 -0.6741 -0.6541 -0.5788 -0.4537 -0.3601 -0.3416 -0.2348 -0.2228 -0.0795 0.0184 1.5584 1.5826 3.2021 3.2077 4.8670 4.8756 8.9429 8.9471 11.7475 11.7739 12.8005 12.8044 13.2367 13.2838 k = 0.2974 0.1717 0.4857 ( 5760 PWs) bands (ev): -39.3047 -39.3047 -3.6516 -3.6490 -0.6738 -0.6578 -0.5807 -0.4587 -0.3596 -0.3440 -0.2356 -0.2250 -0.0996 -0.0014 1.6030 1.6263 3.2440 3.2494 4.9245 4.9333 8.9727 8.9775 11.7389 11.7655 12.6929 12.6969 13.1321 13.1783 k = 0.2909 0.1680 0.4751 ( 5752 PWs) bands (ev): -39.3047 -39.3047 -3.6756 -3.6731 -0.6735 -0.6614 -0.5832 -0.4642 -0.3591 -0.3463 -0.2369 -0.2275 -0.1196 -0.0213 1.6525 1.6748 3.2898 3.2952 4.9825 4.9916 9.0018 9.0070 11.7195 11.7459 12.5859 12.5899 13.0276 13.0730 k = 0.2845 0.1642 0.4646 ( 5762 PWs) bands (ev): -39.3048 -39.3048 -3.7010 -3.6987 -0.6733 -0.6648 -0.5862 -0.4704 -0.3586 -0.3487 -0.2388 -0.2302 -0.1390 -0.0410 1.7067 1.7279 3.3394 3.3447 5.0410 5.0502 9.0298 9.0355 11.6921 11.7182 12.4794 12.4835 12.9234 12.9682 k = 0.2780 0.1605 0.4540 ( 5760 PWs) bands (ev): -39.3048 -39.3048 -3.7280 -3.7258 -0.6731 -0.6682 -0.5898 -0.4771 -0.3582 -0.3511 -0.2413 -0.2331 -0.1573 -0.0603 1.7655 1.7855 3.3926 3.3978 5.0997 5.1091 9.0565 9.0628 11.6593 11.6848 12.3735 12.3777 12.8198 12.8641 k = 0.2716 0.1568 0.4434 ( 5764 PWs) bands (ev): -39.3048 -39.3048 -3.7563 -3.7543 -0.6731 -0.6714 -0.5939 -0.4845 -0.3579 -0.3537 -0.2446 -0.2364 -0.1739 -0.0787 1.8288 1.8474 3.4492 3.4544 5.1585 5.1681 9.0818 9.0885 11.6230 11.6480 12.2683 12.2725 12.7169 12.7609 k = 0.2651 0.1530 0.4329 ( 5756 PWs) bands (ev): -39.3048 -39.3048 -3.7859 -3.7840 -0.6746 -0.6731 -0.5984 -0.4925 -0.3577 -0.3563 -0.2488 -0.2399 -0.1886 -0.0960 1.8963 1.9136 3.5090 3.5142 5.2174 5.2271 9.1052 9.1124 11.5852 11.6097 12.1638 12.1680 12.6148 12.6586 k = 0.2586 0.1493 0.4223 ( 5764 PWs) bands (ev): -39.3048 -39.3048 -3.8168 -3.8151 -0.6776 -0.6732 -0.6033 -0.5012 -0.3591 -0.3576 -0.2540 -0.2438 -0.2009 -0.1122 1.9680 1.9839 3.5719 3.5771 5.2761 5.2860 9.1264 9.1342 11.5472 11.5712 12.0601 12.0644 12.5136 12.5574 k = 0.2522 0.1456 0.4118 ( 5756 PWs) bands (ev): -39.3048 -39.3048 -3.8488 -3.8472 -0.6805 -0.6734 -0.6086 -0.5104 -0.3621 -0.3577 -0.2600 -0.2480 -0.2109 -0.1270 2.0436 2.0581 3.6376 3.6429 5.3345 5.3445 9.1452 9.1535 11.5102 11.5337 11.9574 11.9618 12.4135 12.4572 k = 0.2457 0.1418 0.4012 ( 5756 PWs) bands (ev): -39.3049 -39.3049 -3.8819 -3.8805 -0.6833 -0.6737 -0.6141 -0.5202 -0.3653 -0.3581 -0.2665 -0.2524 -0.2187 -0.1403 2.1232 2.1363 3.7061 3.7115 5.3925 5.4027 9.1613 9.1700 11.4750 11.4982 11.8559 11.8603 12.3144 12.3583 k = 0.2392 0.1381 0.3907 ( 5756 PWs) bands (ev): -39.3049 -39.3049 -3.9159 -3.9146 -0.6861 -0.6741 -0.6198 -0.5304 -0.3686 -0.3587 -0.2730 -0.2571 -0.2250 -0.1523 2.2065 2.2182 3.7773 3.7827 5.4499 5.4602 9.1743 9.1835 11.4425 11.4655 11.7557 11.7602 12.2164 12.2605 k = 0.2328 0.1344 0.3801 ( 5753 PWs) bands (ev): -39.3049 -39.3049 -3.9507 -3.9496 -0.6887 -0.6745 -0.6256 -0.5409 -0.3721 -0.3597 -0.2790 -0.2618 -0.2301 -0.1628 2.2934 2.3038 3.8509 3.8564 5.5067 5.5171 9.1840 9.1936 11.4130 11.4361 11.6569 11.6616 12.1195 12.1640 k = 0.2263 0.1307 0.3695 ( 5749 PWs) bands (ev): -39.3049 -39.3049 -3.9862 -3.9852 -0.6912 -0.6751 -0.6314 -0.5516 -0.3757 -0.3610 -0.2844 -0.2665 -0.2346 -0.1721 2.3839 2.3930 3.9268 3.9324 5.5625 5.5730 9.1901 9.2002 11.3869 11.4104 11.5598 11.5649 12.0239 12.0687 k = 0.2198 0.1269 0.3590 ( 5755 PWs) bands (ev): -39.3049 -39.3049 -4.0224 -4.0215 -0.6937 -0.6757 -0.6372 -0.5623 -0.3794 -0.3627 -0.2889 -0.2709 -0.2385 -0.1802 2.4778 2.4856 4.0050 4.0106 5.6174 5.6280 9.1925 9.2030 11.3637 11.3884 11.4644 11.4707 11.9294 11.9748 k = 0.2134 0.1232 0.3484 ( 5749 PWs) bands (ev): -39.3050 -39.3050 -4.0589 -4.0581 -0.6960 -0.6764 -0.6430 -0.5730 -0.3831 -0.3649 -0.2926 -0.2750 -0.2421 -0.1873 2.5751 2.5816 4.0852 4.0909 5.6712 5.6818 9.1911 9.2019 11.3389 11.3647 11.3765 11.3836 11.8363 11.8822 k = 0.2069 0.1195 0.3379 ( 5757 PWs) bands (ev): -39.3050 -39.3050 -4.0958 -4.0951 -0.6983 -0.6771 -0.6485 -0.5834 -0.3867 -0.3675 -0.2955 -0.2786 -0.2455 -0.1937 2.6756 2.6810 4.1673 4.1731 5.7237 5.7343 9.1859 9.1969 11.2758 11.2781 11.3403 11.3573 11.7444 11.7910 k = 0.2004 0.1157 0.3273 ( 5763 PWs) bands (ev): -39.3050 -39.3050 -4.1329 -4.1323 -0.7005 -0.6780 -0.6539 -0.5935 -0.3903 -0.3705 -0.2977 -0.2816 -0.2487 -0.1993 2.7793 2.7835 4.2513 4.2572 5.7748 5.7855 9.1768 9.1881 11.1886 11.1894 11.3254 11.3461 11.6539 11.7013 k = 0.1940 0.1120 0.3167 ( 5761 PWs) bands (ev): -39.3050 -39.3050 -4.1701 -4.1696 -0.7026 -0.6789 -0.6591 -0.6033 -0.3937 -0.3739 -0.2994 -0.2841 -0.2517 -0.2044 2.8861 2.8892 4.3369 4.3428 5.8244 5.8351 9.1640 9.1756 11.1011 11.1028 11.3151 11.3378 11.5649 11.6134 k = 0.1875 0.1083 0.3062 ( 5761 PWs) bands (ev): -39.3051 -39.3051 -4.2072 -4.2068 -0.7047 -0.6799 -0.6640 -0.6126 -0.3971 -0.3776 -0.3005 -0.2860 -0.2546 -0.2090 2.9959 2.9980 4.4240 4.4300 5.8724 5.8831 9.1478 9.1595 11.0157 11.0179 11.3063 11.3308 11.4779 11.5277 k = 0.1810 0.1045 0.2956 ( 5767 PWs) bands (ev): -39.3051 -39.3051 -4.2442 -4.2438 -0.7066 -0.6810 -0.6687 -0.6214 -0.4004 -0.3815 -0.3012 -0.2874 -0.2574 -0.2133 3.1085 3.1097 4.5124 4.5184 5.9188 5.9294 9.1283 9.1401 10.9327 10.9351 11.2963 11.3217 11.3955 11.4457 k = 0.1746 0.1008 0.2851 ( 5771 PWs) bands (ev): -39.3051 -39.3051 -4.2808 -4.2805 -0.7084 -0.6822 -0.6731 -0.6298 -0.4035 -0.3856 -0.3015 -0.2883 -0.2600 -0.2173 3.2240 3.2243 4.6020 4.6081 5.9633 5.9738 9.1058 9.1177 10.8521 10.8546 11.2781 11.2868 11.3402 11.3732 k = 0.1681 0.0971 0.2745 ( 5767 PWs) bands (ev): -39.3051 -39.3051 -4.3170 -4.3168 -0.7102 -0.6834 -0.6772 -0.6376 -0.4065 -0.3897 -0.3015 -0.2888 -0.2625 -0.2209 3.3417 3.3423 4.6927 4.6988 6.0059 6.0164 9.0806 9.0925 10.7739 10.7765 11.2112 11.2344 11.3256 11.3261 k = 0.1616 0.0933 0.2640 ( 5777 PWs) bands (ev): -39.3052 -39.3052 -4.3528 -4.3525 -0.7119 -0.6847 -0.6810 -0.6449 -0.4094 -0.3939 -0.3013 -0.2889 -0.2648 -0.2244 3.4618 3.4632 4.7842 4.7903 6.0467 6.0570 9.0529 9.0648 10.6982 10.7009 11.1299 11.1653 11.3029 11.3154 k = 0.1552 0.0896 0.2534 ( 5779 PWs) bands (ev): -39.3052 -39.3052 -4.3879 -4.3877 -0.7134 -0.6860 -0.6845 -0.6517 -0.4122 -0.3980 -0.3008 -0.2888 -0.2669 -0.2277 3.5846 3.5866 4.8763 4.8824 6.0855 6.0956 9.0232 9.0350 10.6251 10.6279 11.0486 11.0886 11.2843 11.3022 k = 0.1487 0.0859 0.2428 ( 5783 PWs) bands (ev): -39.3052 -39.3052 -4.4222 -4.4221 -0.7149 -0.6878 -0.6874 -0.6581 -0.4149 -0.4021 -0.3001 -0.2884 -0.2689 -0.2308 3.7098 3.7125 4.9689 4.9751 6.1222 6.1322 8.9916 9.0033 10.5546 10.5574 10.9682 11.0105 11.2625 11.2837 k = 0.1422 0.0821 0.2323 ( 5779 PWs) bands (ev): -39.3052 -39.3052 -4.4558 -4.4557 -0.7162 -0.6909 -0.6889 -0.6639 -0.4175 -0.4060 -0.2992 -0.2879 -0.2707 -0.2337 3.8374 3.8407 5.0618 5.0679 6.1570 6.1668 8.9583 8.9699 10.4867 10.4897 10.8890 10.9326 11.2344 11.2582 k = 0.1358 0.0784 0.2217 ( 5775 PWs) bands (ev): -39.3053 -39.3053 -4.4885 -4.4883 -0.7174 -0.6937 -0.6904 -0.6693 -0.4200 -0.4098 -0.2982 -0.2872 -0.2724 -0.2366 3.9673 3.9711 5.1547 5.1608 6.1897 6.1993 8.9237 8.9350 10.4215 10.4247 10.8109 10.8555 11.1982 11.2242 k = 0.1293 0.0747 0.2112 ( 5769 PWs) bands (ev): -39.3053 -39.3053 -4.5201 -4.5200 -0.7185 -0.6963 -0.6919 -0.6743 -0.4223 -0.4134 -0.2971 -0.2864 -0.2739 -0.2392 4.0994 4.1036 5.2475 5.2534 6.2204 6.2297 8.8877 8.8988 10.3591 10.3624 10.7341 10.7794 11.1526 11.1807 k = 0.1228 0.0709 0.2006 ( 5773 PWs) bands (ev): -39.3053 -39.3053 -4.5507 -4.5506 -0.7195 -0.6988 -0.6935 -0.6788 -0.4246 -0.4168 -0.2959 -0.2855 -0.2752 -0.2418 4.2334 4.2381 5.3397 5.3456 6.2492 6.2582 8.8506 8.8613 10.2995 10.3029 10.6587 10.7045 11.0968 11.1269 k = 0.1164 0.0672 0.1900 ( 5773 PWs) bands (ev): -39.3053 -39.3053 -4.5801 -4.5801 -0.7203 -0.7010 -0.6951 -0.6830 -0.4267 -0.4201 -0.2946 -0.2845 -0.2763 -0.2443 4.3693 4.3743 5.4312 5.4370 6.2759 6.2846 8.8123 8.8226 10.2426 10.2462 10.5847 10.6308 11.0307 11.0627 k = 0.1099 0.0635 0.1795 ( 5781 PWs) bands (ev): -39.3054 -39.3054 -4.6083 -4.6083 -0.7211 -0.7031 -0.6967 -0.6869 -0.4288 -0.4231 -0.2933 -0.2835 -0.2772 -0.2466 4.5069 4.5122 5.5216 5.5273 6.3007 6.3091 8.7728 8.7826 10.1886 10.1924 10.5122 10.5585 10.9547 10.9884 k = 0.1034 0.0597 0.1689 ( 5781 PWs) bands (ev): -39.3054 -39.3054 -4.6352 -4.6352 -0.7217 -0.7050 -0.6984 -0.6903 -0.4307 -0.4260 -0.2919 -0.2825 -0.2780 -0.2489 4.6460 4.6515 5.6107 5.6162 6.3237 6.3317 8.7320 8.7413 10.1374 10.1415 10.4413 10.4877 10.8697 10.9050 k = 0.0970 0.0560 0.1584 ( 5785 PWs) bands (ev): -39.3054 -39.3054 -4.6608 -4.6608 -0.7222 -0.7068 -0.7000 -0.6935 -0.4326 -0.4286 -0.2905 -0.2815 -0.2787 -0.2511 4.7862 4.7919 5.6981 5.7034 6.3448 6.3525 8.6898 8.6984 10.0891 10.0934 10.3722 10.4185 10.7770 10.8139 k = 0.0905 0.0523 0.1478 ( 5783 PWs) bands (ev): -39.3054 -39.3054 -4.6850 -4.6850 -0.7226 -0.7085 -0.7017 -0.6964 -0.4343 -0.4311 -0.2891 -0.2805 -0.2791 -0.2531 4.9274 4.9332 5.7833 5.7884 6.3642 6.3715 8.6458 8.6537 10.0436 10.0482 10.3050 10.3510 10.6784 10.7167 k = 0.0841 0.0485 0.1373 ( 5783 PWs) bands (ev): -39.3055 -39.3055 -4.7077 -4.7077 -0.7228 -0.7100 -0.7035 -0.6989 -0.4359 -0.4333 -0.2878 -0.2795 -0.2794 -0.2551 5.0692 5.0751 5.8660 5.8709 6.3818 6.3888 8.5998 8.6069 10.0009 10.0060 10.2400 10.2854 10.5760 10.6155 k = 0.0776 0.0448 0.1267 ( 5779 PWs) bands (ev): -39.3055 -39.3055 -4.7289 -4.7289 -0.7230 -0.7114 -0.7052 -0.7012 -0.4374 -0.4354 -0.2864 -0.2796 -0.2786 -0.2570 5.2113 5.2171 5.9457 5.9504 6.3979 6.4044 8.5513 8.5575 9.9611 9.9666 10.1774 10.2219 10.4718 10.5123 k = 0.0711 0.0411 0.1161 ( 5789 PWs) bands (ev): -39.3055 -39.3055 -4.7486 -4.7486 -0.7231 -0.7126 -0.7069 -0.7033 -0.4388 -0.4372 -0.2851 -0.2796 -0.2778 -0.2589 5.3530 5.3588 6.0219 6.0264 6.4124 6.4185 8.5001 8.5053 9.9240 9.9300 10.1175 10.1607 10.3683 10.4094 k = 0.0647 0.0373 0.1056 ( 5793 PWs) bands (ev): -39.3055 -39.3055 -4.7667 -4.7667 -0.7231 -0.7137 -0.7085 -0.7051 -0.4401 -0.4389 -0.2839 -0.2795 -0.2770 -0.2606 5.4939 5.4995 6.0942 6.0985 6.4254 6.4311 8.4455 8.4498 9.8896 9.8962 10.0608 10.1020 10.2677 10.3090 k = 0.0582 0.0336 0.0950 ( 5789 PWs) bands (ev): -39.3055 -39.3055 -4.7832 -4.7832 -0.7230 -0.7148 -0.7101 -0.7069 -0.4412 -0.4404 -0.2828 -0.2792 -0.2763 -0.2623 5.6330 5.6385 6.1620 6.1660 6.4371 6.4423 8.3874 8.3907 9.8577 9.8651 10.0077 10.0463 10.1724 10.2132 k = 0.0517 0.0299 0.0845 ( 5773 PWs) bands (ev): -39.3055 -39.3055 -4.7980 -4.7980 -0.7227 -0.7156 -0.7115 -0.7084 -0.4423 -0.4417 -0.2817 -0.2788 -0.2757 -0.2639 5.7695 5.7747 6.2248 6.2285 6.4474 6.4522 8.3256 8.3281 9.8281 9.8364 9.9589 9.9937 10.0847 10.1238 k = 0.0453 0.0261 0.0739 ( 5777 PWs) bands (ev): -39.3055 -39.3055 -4.8111 -4.8111 -0.7224 -0.7164 -0.7128 -0.7099 -0.4432 -0.4428 -0.2808 -0.2783 -0.2751 -0.2654 5.9020 5.9069 6.2819 6.2853 6.4565 6.4609 8.2605 8.2622 9.8007 9.8097 9.9150 9.9445 10.0068 10.0426 k = 0.0388 0.0224 0.0633 ( 5781 PWs) bands (ev): -39.3056 -39.3056 -4.8225 -4.8225 -0.7221 -0.7170 -0.7140 -0.7113 -0.4440 -0.4437 -0.2799 -0.2776 -0.2747 -0.2669 6.0287 6.0332 6.3327 6.3359 6.4645 6.4685 8.1930 8.1940 9.7750 9.7844 9.8768 9.8993 9.9410 9.9711 k = 0.0323 0.0187 0.0528 ( 5785 PWs) bands (ev): -39.3056 -39.3056 -4.8323 -4.8323 -0.7216 -0.7175 -0.7151 -0.7126 -0.4447 -0.4445 -0.2791 -0.2770 -0.2744 -0.2683 6.1473 6.1512 6.3768 6.3797 6.4715 6.4751 8.1247 8.1252 9.7509 9.7597 9.8449 9.8591 9.8884 9.9104 k = 0.0259 0.0149 0.0422 ( 5785 PWs) bands (ev): -39.3056 -39.3056 -4.8402 -4.8402 -0.7210 -0.7179 -0.7160 -0.7139 -0.4452 -0.4452 -0.2782 -0.2763 -0.2742 -0.2697 6.2544 6.2577 6.4135 6.4161 6.4779 6.4810 8.0584 8.0587 9.7287 9.7353 9.8195 9.8265 9.8479 9.8611 k = 0.0194 0.0112 0.0317 ( 5781 PWs) bands (ev): -39.3056 -39.3056 -4.8464 -4.8464 -0.7204 -0.7182 -0.7167 -0.7150 -0.4457 -0.4457 -0.2773 -0.2757 -0.2741 -0.2710 6.3453 6.3478 6.4427 6.4448 6.4841 6.4867 7.9981 7.9982 9.7091 9.7128 9.8006 9.8032 9.8174 9.8235 k = 0.0129 0.0075 0.0211 ( 5777 PWs) bands (ev): -39.3056 -39.3056 -4.8509 -4.8509 -0.7197 -0.7183 -0.7173 -0.7161 -0.4460 -0.4460 -0.2764 -0.2752 -0.2741 -0.2722 6.4129 6.4144 6.4660 6.4672 6.4905 6.4923 7.9489 7.9489 9.6935 9.6948 9.7876 9.7882 9.7955 9.7974 k = 0.0065 0.0037 0.0106 ( 5769 PWs) bands (ev): -39.3056 -39.3056 -4.8536 -4.8536 -0.7189 -0.7182 -0.7178 -0.7171 -0.4462 -0.4462 -0.2754 -0.2747 -0.2742 -0.2733 6.4475 6.4477 6.4880 6.4880 6.4962 6.4971 7.9162 7.9162 9.6833 9.6834 9.7800 9.7800 9.7820 9.7823 k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -39.3056 -39.3056 -4.8544 -4.8544 -0.7181 -0.7181 -0.7181 -0.7181 -0.4463 -0.4463 -0.2744 -0.2744 -0.2744 -0.2744 6.4554 6.4554 6.4988 6.4988 6.4988 6.4988 7.9047 7.9047 9.6796 9.6796 9.7774 9.7774 9.7774 9.7774 k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -39.3056 -39.3056 -4.8544 -4.8544 -0.7181 -0.7181 -0.7181 -0.7181 -0.4463 -0.4463 -0.2744 -0.2744 -0.2744 -0.2744 6.4554 6.4554 6.4988 6.4988 6.4988 6.4988 7.9047 7.9047 9.6796 9.6796 9.7774 9.7774 9.7774 9.7774 k = 0.0104 0.0060 0.0043 ( 5769 PWs) bands (ev): -39.3056 -39.3056 -4.8536 -4.8536 -0.7190 -0.7180 -0.7180 -0.7171 -0.4462 -0.4462 -0.2755 -0.2745 -0.2745 -0.2733 6.4476 6.4476 6.4882 6.4882 6.4967 6.4975 7.9159 7.9159 9.6833 9.6833 9.7802 9.7802 9.7817 9.7817 k = 0.0208 0.0120 0.0085 ( 5775 PWs) bands (ev): -39.3056 -39.3056 -4.8510 -4.8510 -0.7198 -0.7178 -0.7178 -0.7161 -0.4460 -0.4460 -0.2764 -0.2746 -0.2746 -0.2721 6.4114 6.4114 6.4705 6.4705 6.4910 6.4928 7.9475 7.9475 9.6940 9.6940 9.7885 9.7885 9.7949 9.7949 k = 0.0312 0.0180 0.0128 ( 5781 PWs) bands (ev): -39.3056 -39.3056 -4.8467 -4.8467 -0.7205 -0.7174 -0.7174 -0.7150 -0.4457 -0.4457 -0.2773 -0.2749 -0.2749 -0.2709 6.3402 6.3402 6.4575 6.4575 6.4820 6.4846 7.9948 7.9948 9.7113 9.7113 9.8022 9.8022 9.8174 9.8174 k = 0.0417 0.0241 0.0170 ( 5781 PWs) bands (ev): -39.3056 -39.3056 -4.8406 -4.8406 -0.7212 -0.7169 -0.7169 -0.7139 -0.4452 -0.4452 -0.2781 -0.2753 -0.2753 -0.2695 6.2445 6.2445 6.4441 6.4441 6.4698 6.4732 8.0520 8.0520 9.7345 9.7345 9.8211 9.8211 9.8500 9.8500 k = 0.0521 0.0301 0.0213 ( 5781 PWs) bands (ev): -39.3056 -39.3056 -4.8329 -4.8329 -0.7217 -0.7163 -0.7163 -0.7127 -0.4446 -0.4446 -0.2788 -0.2758 -0.2758 -0.2682 6.1315 6.1315 6.4284 6.4284 6.4544 6.4586 8.1136 8.1136 9.7627 9.7627 9.8449 9.8450 9.8937 9.8937 k = 0.0625 0.0361 0.0255 ( 5775 PWs) bands (ev): -39.3055 -39.3055 -4.8234 -4.8234 -0.7223 -0.7155 -0.7155 -0.7115 -0.4439 -0.4439 -0.2795 -0.2765 -0.2765 -0.2668 6.0060 6.0060 6.4101 6.4101 6.4362 6.4412 8.1755 8.1755 9.7949 9.7949 9.8734 9.8734 9.9488 9.9488 k = 0.0729 0.0421 0.0298 ( 5787 PWs) bands (ev): -39.3055 -39.3055 -4.8123 -4.8123 -0.7227 -0.7145 -0.7145 -0.7103 -0.4431 -0.4431 -0.2800 -0.2772 -0.2772 -0.2653 5.8711 5.8711 6.3893 6.3893 6.4153 6.4210 8.2347 8.2347 9.8308 9.8308 9.9061 9.9062 10.0156 10.0156 k = 0.0833 0.0481 0.0340 ( 5781 PWs) bands (ev): -39.3055 -39.3055 -4.7995 -4.7995 -0.7230 -0.7133 -0.7133 -0.7090 -0.4421 -0.4421 -0.2804 -0.2780 -0.2780 -0.2638 5.7295 5.7295 6.3662 6.3662 6.3920 6.3984 8.2892 8.2892 9.8698 9.8698 9.9426 9.9427 10.0935 10.0935 k = 0.0938 0.0541 0.0383 ( 5784 PWs) bands (ev): -39.3055 -39.3055 -4.7851 -4.7851 -0.7233 -0.7120 -0.7120 -0.7077 -0.4409 -0.4409 -0.2807 -0.2788 -0.2788 -0.2622 5.5828 5.5828 6.3408 6.3408 6.3665 6.3736 8.3378 8.3378 9.9115 9.9115 9.9824 9.9827 10.1819 10.1819 k = 0.1042 0.0601 0.0425 ( 5790 PWs) bands (ev): -39.3055 -39.3055 -4.7691 -4.7691 -0.7236 -0.7105 -0.7105 -0.7064 -0.4397 -0.4397 -0.2809 -0.2798 -0.2798 -0.2606 5.4324 5.4324 6.3136 6.3136 6.3391 6.3468 8.3802 8.3802 9.9555 9.9555 10.0249 10.0254 10.2795 10.2795 k = 0.1146 0.0662 0.0468 ( 5778 PWs) bands (ev): -39.3055 -39.3055 -4.7515 -4.7515 -0.7237 -0.7088 -0.7088 -0.7051 -0.4382 -0.4382 -0.2809 -0.2808 -0.2808 -0.2589 5.2793 5.2793 6.2848 6.2848 6.3101 6.3183 8.4165 8.4165 10.0015 10.0015 10.0697 10.0704 10.3854 10.3854 k = 0.1250 0.0722 0.0510 ( 5772 PWs) bands (ev): -39.3055 -39.3055 -4.7324 -4.7324 -0.7238 -0.7069 -0.7069 -0.7038 -0.4367 -0.4367 -0.2818 -0.2818 -0.2808 -0.2572 5.1244 5.1244 6.2545 6.2545 6.2796 6.2884 8.4468 8.4468 10.0489 10.0489 10.1162 10.1170 10.4981 10.4981 k = 0.1354 0.0782 0.0553 ( 5769 PWs) bands (ev): -39.3054 -39.3054 -4.7119 -4.7119 -0.7238 -0.7048 -0.7048 -0.7026 -0.4350 -0.4350 -0.2829 -0.2829 -0.2806 -0.2555 4.9682 4.9682 6.2231 6.2231 6.2481 6.2573 8.4718 8.4718 10.0971 10.0971 10.1636 10.1647 10.6165 10.6165 k = 0.1458 0.0842 0.0595 ( 5769 PWs) bands (ev): -39.3054 -39.3054 -4.6899 -4.6899 -0.7238 -0.7024 -0.7024 -0.7014 -0.4331 -0.4331 -0.2840 -0.2840 -0.2802 -0.2537 4.8113 4.8113 6.1907 6.1907 6.2156 6.2252 8.4921 8.4921 10.1456 10.1456 10.2114 10.2127 10.7394 10.7394 k = 0.1562 0.0902 0.0638 ( 5769 PWs) bands (ev): -39.3054 -39.3054 -4.6665 -4.6665 -0.7237 -0.7002 -0.6998 -0.6998 -0.4311 -0.4311 -0.2850 -0.2850 -0.2797 -0.2519 4.6542 4.6542 6.1577 6.1577 6.1824 6.1924 8.5081 8.5081 10.1938 10.1938 10.2589 10.2604 10.8656 10.8656 k = 0.1667 0.0962 0.0680 ( 5769 PWs) bands (ev): -39.3054 -39.3054 -4.6417 -4.6417 -0.7236 -0.6991 -0.6969 -0.6969 -0.4290 -0.4290 -0.2861 -0.2861 -0.2790 -0.2500 4.4972 4.4972 6.1241 6.1241 6.1487 6.1591 8.5206 8.5206 10.2409 10.2409 10.3054 10.3072 10.9943 10.9943 k = 0.1771 0.1022 0.0723 ( 5766 PWs) bands (ev): -39.3054 -39.3054 -4.6157 -4.6157 -0.7234 -0.6980 -0.6937 -0.6937 -0.4268 -0.4268 -0.2870 -0.2870 -0.2782 -0.2482 4.3406 4.3406 6.0903 6.0903 6.1148 6.1254 8.5298 8.5298 10.2865 10.2865 10.3503 10.3523 11.1246 11.1246 k = 0.1875 0.1083 0.0765 ( 5774 PWs) bands (ev): -39.3053 -39.3053 -4.5885 -4.5885 -0.7232 -0.6971 -0.6901 -0.6901 -0.4244 -0.4244 -0.2879 -0.2879 -0.2773 -0.2463 4.1847 4.1847 6.0563 6.0563 6.0808 6.0916 8.5364 8.5364 10.3297 10.3297 10.3929 10.3951 11.2556 11.2556 k = 0.1979 0.1143 0.0808 ( 5777 PWs) bands (ev): -39.3053 -39.3053 -4.5602 -4.5602 -0.7229 -0.6961 -0.6862 -0.6862 -0.4220 -0.4220 -0.2886 -0.2886 -0.2761 -0.2444 4.0298 4.0298 6.0224 6.0224 6.0468 6.0578 8.5406 8.5406 10.3702 10.3702 10.4325 10.4349 11.3867 11.3867 k = 0.2083 0.1203 0.0851 ( 5774 PWs) bands (ev): -39.3053 -39.3053 -4.5308 -4.5308 -0.7226 -0.6953 -0.6819 -0.6819 -0.4195 -0.4195 -0.2892 -0.2892 -0.2749 -0.2424 3.8760 3.8760 5.9886 5.9886 6.0130 6.0242 8.5429 8.5429 10.4072 10.4072 10.4687 10.4713 11.5173 11.5173 k = 0.2188 0.1263 0.0893 ( 5774 PWs) bands (ev): -39.3053 -39.3053 -4.5005 -4.5005 -0.7223 -0.6946 -0.6772 -0.6772 -0.4169 -0.4169 -0.2896 -0.2896 -0.2734 -0.2405 3.7237 3.7237 5.9552 5.9552 5.9796 5.9908 8.5435 8.5435 10.4404 10.4404 10.5010 10.5037 11.6468 11.6468 k = 0.2292 0.1323 0.0936 ( 5768 PWs) bands (ev): -39.3053 -39.3053 -4.4693 -4.4693 -0.7219 -0.6940 -0.6720 -0.6720 -0.4143 -0.4143 -0.2897 -0.2897 -0.2719 -0.2386 3.5730 3.5730 5.9223 5.9223 5.9466 5.9579 8.5427 8.5427 10.4694 10.4694 10.5289 10.5317 11.7749 11.7749 k = 0.2396 0.1383 0.0978 ( 5768 PWs) bands (ev): -39.3052 -39.3052 -4.4374 -4.4374 -0.7216 -0.6935 -0.6664 -0.6664 -0.4117 -0.4117 -0.2894 -0.2894 -0.2701 -0.2367 3.4240 3.4240 5.8899 5.8899 5.9142 5.9256 8.5407 8.5407 10.4939 10.4939 10.5523 10.5551 11.9009 11.9009 k = 0.2500 0.1443 0.1021 ( 5756 PWs) bands (ev): -39.3052 -39.3052 -4.4048 -4.4048 -0.7212 -0.6930 -0.6603 -0.6603 -0.4091 -0.4091 -0.2888 -0.2888 -0.2683 -0.2348 3.2771 3.2771 5.8581 5.8581 5.8825 5.8938 8.5376 8.5376 10.5137 10.5137 10.5711 10.5738 12.0245 12.0245 k = 0.2604 0.1504 0.1063 ( 5762 PWs) bands (ev): -39.3052 -39.3052 -4.3716 -4.3716 -0.7207 -0.6927 -0.6537 -0.6537 -0.4066 -0.4066 -0.2877 -0.2877 -0.2663 -0.2329 3.1322 3.1322 5.8272 5.8272 5.8516 5.8629 8.5338 8.5338 10.5290 10.5290 10.5851 10.5878 12.1453 12.1453 k = 0.2708 0.1564 0.1106 ( 5756 PWs) bands (ev): -39.3051 -39.3051 -4.3380 -4.3380 -0.7203 -0.6925 -0.6465 -0.6465 -0.4042 -0.4042 -0.2860 -0.2860 -0.2642 -0.2310 2.9897 2.9897 5.7970 5.7970 5.8216 5.8327 8.5292 8.5292 10.5398 10.5398 10.5946 10.5972 12.2630 12.2630 k = 0.2812 0.1624 0.1148 ( 5750 PWs) bands (ev): -39.3051 -39.3051 -4.3042 -4.3042 -0.7199 -0.6924 -0.6388 -0.6388 -0.4020 -0.4020 -0.2837 -0.2837 -0.2620 -0.2292 2.8496 2.8496 5.7678 5.7678 5.7925 5.8034 8.5241 8.5241 10.5463 10.5463 10.5998 10.6023 12.3772 12.3772 k = 0.2917 0.1684 0.1191 ( 5738 PWs) bands (ev): -39.3051 -39.3051 -4.2702 -4.2702 -0.7194 -0.6924 -0.6306 -0.6306 -0.3999 -0.3999 -0.2806 -0.2806 -0.2597 -0.2274 2.7121 2.7121 5.7396 5.7396 5.7644 5.7751 8.5186 8.5186 10.5489 10.5489 10.6011 10.6034 12.4876 12.4876 k = 0.3021 0.1744 0.1233 ( 5750 PWs) bands (ev): -39.3051 -39.3051 -4.2363 -4.2363 -0.7189 -0.6925 -0.6219 -0.6219 -0.3981 -0.3981 -0.2766 -0.2766 -0.2573 -0.2257 2.5775 2.5775 5.7125 5.7125 5.7374 5.7479 8.5128 8.5128 10.5479 10.5479 10.5989 10.6009 12.5938 12.5938 k = 0.3125 0.1804 0.1276 ( 5735 PWs) bands (ev): -39.3050 -39.3050 -4.2025 -4.2025 -0.7184 -0.6927 -0.6126 -0.6126 -0.3965 -0.3965 -0.2717 -0.2717 -0.2548 -0.2240 2.4458 2.4458 5.6865 5.6865 5.7115 5.7217 8.5067 8.5067 10.5438 10.5438 10.5935 10.5954 12.6956 12.6956 k = 0.3229 0.1864 0.1318 ( 5741 PWs) bands (ev): -39.3050 -39.3050 -4.1690 -4.1690 -0.7179 -0.6930 -0.6030 -0.6030 -0.3952 -0.3952 -0.2656 -0.2656 -0.2523 -0.2225 2.3173 2.3173 5.6616 5.6616 5.6868 5.6967 8.5006 8.5006 10.5370 10.5370 10.5856 10.5872 12.7927 12.7927 k = 0.3333 0.1925 0.1361 ( 5744 PWs) bands (ev): -39.3050 -39.3050 -4.1361 -4.1361 -0.7173 -0.6934 -0.5929 -0.5929 -0.3941 -0.3941 -0.2584 -0.2584 -0.2497 -0.2210 2.1921 2.1921 5.6379 5.6379 5.6634 5.6729 8.4944 8.4944 10.5281 10.5281 10.5755 10.5769 12.8849 12.8849 k = 0.3438 0.1985 0.1403 ( 5741 PWs) bands (ev): -39.3050 -39.3050 -4.1038 -4.1038 -0.7168 -0.6939 -0.5826 -0.5826 -0.3933 -0.3933 -0.2498 -0.2498 -0.2472 -0.2196 2.0705 2.0705 5.6155 5.6155 5.6412 5.6503 8.4882 8.4882 10.5175 10.5175 10.5638 10.5650 12.9719 12.9719 k = 0.3542 0.2045 0.1446 ( 5747 PWs) bands (ev): -39.3050 -39.3050 -4.0724 -4.0724 -0.7162 -0.6944 -0.5721 -0.5721 -0.3928 -0.3928 -0.2446 -0.2397 -0.2397 -0.2183 1.9527 1.9527 5.5944 5.5944 5.6203 5.6290 8.4822 8.4822 10.5056 10.5056 10.5508 10.5519 13.0537 13.0537 k = 0.3646 0.2105 0.1488 ( 5744 PWs) bands (ev): -39.3049 -39.3049 -4.0420 -4.0420 -0.7156 -0.6950 -0.5616 -0.5616 -0.3925 -0.3925 -0.2420 -0.2282 -0.2282 -0.2172 1.8389 1.8389 5.5747 5.5747 5.6008 5.6090 8.4763 8.4763 10.4929 10.4929 10.5371 10.5380 13.1299 13.1299 k = 0.3750 0.2165 0.1531 ( 5738 PWs) bands (ev): -39.3049 -39.3049 -4.0129 -4.0129 -0.7150 -0.6957 -0.5511 -0.5511 -0.3924 -0.3924 -0.2394 -0.2161 -0.2151 -0.2151 1.7294 1.7294 5.5562 5.5562 5.5826 5.5903 8.4706 8.4706 10.4796 10.4796 10.5230 10.5237 13.2005 13.2005 k = 0.3854 0.2225 0.1573 ( 5738 PWs) bands (ev): -39.3049 -39.3049 -3.9853 -3.9853 -0.7144 -0.6964 -0.5409 -0.5409 -0.3925 -0.3925 -0.2369 -0.2152 -0.2003 -0.2003 1.6246 1.6246 5.5392 5.5392 5.5658 5.5731 8.4652 8.4652 10.4663 10.4663 10.5088 10.5094 13.2654 13.2654 k = 0.3958 0.2285 0.1616 ( 5720 PWs) bands (ev): -39.3049 -39.3049 -3.9592 -3.9592 -0.7137 -0.6971 -0.5311 -0.5311 -0.3927 -0.3927 -0.2345 -0.2145 -0.1839 -0.1839 1.5247 1.5247 5.5235 5.5235 5.5505 5.5572 8.4601 8.4601 10.4532 10.4532 10.4949 10.4954 13.3245 13.3245 k = 0.4062 0.2345 0.1659 ( 5720 PWs) bands (ev): -39.3049 -39.3049 -3.9350 -3.9350 -0.7130 -0.6979 -0.5219 -0.5219 -0.3931 -0.3931 -0.2321 -0.2139 -0.1660 -0.1660 1.4303 1.4303 5.5093 5.5093 5.5366 5.5427 8.4554 8.4554 10.4405 10.4405 10.4816 10.4820 13.3779 13.3779 k = 0.4167 0.2406 0.1701 ( 5732 PWs) bands (ev): -39.3049 -39.3049 -3.9128 -3.9128 -0.7123 -0.6988 -0.5133 -0.5133 -0.3935 -0.3935 -0.2298 -0.2134 -0.1469 -0.1469 1.3419 1.3419 5.4966 5.4966 5.5241 5.5296 8.4511 8.4511 10.4286 10.4286 10.4690 10.4693 13.4255 13.4255 k = 0.4271 0.2466 0.1744 ( 5717 PWs) bands (ev): -39.3048 -39.3048 -3.8927 -3.8927 -0.7116 -0.6996 -0.5056 -0.5056 -0.3940 -0.3940 -0.2276 -0.2132 -0.1268 -0.1268 1.2601 1.2601 5.4853 5.4853 5.5132 5.5180 8.4472 8.4472 10.4175 10.4175 10.4574 10.4577 13.4673 13.4673 k = 0.4375 0.2526 0.1786 ( 5723 PWs) bands (ev): -39.3048 -39.3048 -3.8750 -3.8750 -0.7109 -0.7005 -0.4987 -0.4987 -0.3945 -0.3945 -0.2256 -0.2131 -0.1063 -0.1063 1.1857 1.1857 5.4755 5.4755 5.5037 5.5079 8.4438 8.4438 10.4077 10.4077 10.4471 10.4473 13.5034 13.5034 k = 0.4479 0.2586 0.1829 ( 5711 PWs) bands (ev): -39.3048 -39.3048 -3.8597 -3.8597 -0.7101 -0.7014 -0.4928 -0.4928 -0.3951 -0.3951 -0.2236 -0.2131 -0.0862 -0.0862 1.1197 1.1197 5.4671 5.4671 5.4957 5.4992 8.4409 8.4409 10.3990 10.3990 10.4381 10.4382 13.5338 13.5338 k = 0.4583 0.2646 0.1871 ( 5711 PWs) bands (ev): -39.3048 -39.3048 -3.8470 -3.8470 -0.7093 -0.7023 -0.4879 -0.4879 -0.3955 -0.3955 -0.2218 -0.2134 -0.0674 -0.0674 1.0630 1.0630 5.4603 5.4603 5.4892 5.4921 8.4384 8.4384 10.3918 10.3918 10.4305 10.4306 13.5587 13.5587 k = 0.4688 0.2706 0.1914 ( 5711 PWs) bands (ev): -39.3048 -39.3048 -3.8370 -3.8370 -0.7085 -0.7032 -0.4840 -0.4840 -0.3959 -0.3959 -0.2202 -0.2138 -0.0509 -0.0509 1.0170 1.0170 5.4550 5.4550 5.4843 5.4864 8.4365 8.4365 10.3861 10.3861 10.4246 10.4246 13.5779 13.5779 k = 0.4792 0.2766 0.1956 ( 5708 PWs) bands (ev): -39.3048 -39.3048 -3.8298 -3.8298 -0.7076 -0.7041 -0.4813 -0.4813 -0.3963 -0.3963 -0.2187 -0.2144 -0.0380 -0.0380 0.9829 0.9829 5.4512 5.4512 5.4808 5.4822 8.4352 8.4352 10.3820 10.3820 10.4202 10.4203 13.5916 13.5916 k = 0.4896 0.2827 0.1999 ( 5717 PWs) bands (ev): -39.3048 -39.3048 -3.8255 -3.8255 -0.7068 -0.7050 -0.4796 -0.4796 -0.3965 -0.3965 -0.2174 -0.2152 -0.0297 -0.0297 0.9619 0.9619 5.4489 5.4489 5.4789 5.4796 8.4343 8.4343 10.3795 10.3795 10.4176 10.4177 13.5998 13.5998 k = 0.5000 0.2887 0.2041 ( 5720 PWs) bands (ev): -39.3048 -39.3048 -3.8240 -3.8240 -0.7059 -0.7059 -0.4791 -0.4791 -0.3965 -0.3965 -0.2162 -0.2162 -0.0268 -0.0268 0.9548 0.9548 5.4481 5.4481 5.4785 5.4785 8.4341 8.4341 10.3786 10.3786 10.4168 10.4168 13.6026 13.6026 k = 0.5000 0.2887 0.2041 ( 5720 PWs) bands (ev): -39.3048 -39.3048 -3.8240 -3.8240 -0.7059 -0.7059 -0.4791 -0.4791 -0.3965 -0.3965 -0.2162 -0.2162 -0.0268 -0.0268 0.9548 0.9548 5.4481 5.4481 5.4785 5.4785 8.4341 8.4341 10.3786 10.3786 10.4168 10.4168 13.6026 13.6026 k = 0.5037 0.2781 0.2101 ( 5714 PWs) bands (ev): -39.3048 -39.3048 -3.8235 -3.8234 -0.7058 -0.7058 -0.4828 -0.4755 -0.3970 -0.3959 -0.2163 -0.2163 -0.0297 -0.0237 0.9555 0.9558 5.4422 5.4431 5.4734 5.4736 8.4405 8.4408 10.3805 10.3807 10.4191 10.4191 13.6047 13.6069 k = 0.5074 0.2674 0.2161 ( 5710 PWs) bands (ev): -39.3048 -39.3048 -3.8219 -3.8217 -0.7056 -0.7055 -0.4866 -0.4721 -0.3972 -0.3950 -0.2165 -0.2165 -0.0323 -0.0205 0.9580 0.9587 5.4224 5.4246 5.4612 5.4620 8.4598 8.4604 10.3847 10.3849 10.4278 10.4279 13.6132 13.6176 k = 0.5110 0.2568 0.2221 ( 5716 PWs) bands (ev): -39.3048 -39.3048 -3.8192 -3.8189 -0.7051 -0.7051 -0.4906 -0.4690 -0.3971 -0.3939 -0.2169 -0.2168 -0.0346 -0.0170 0.9622 0.9634 5.3857 5.3892 5.4462 5.4478 8.4907 8.4917 10.3879 10.3881 10.4465 10.4469 13.6273 13.6339 k = 0.5147 0.2462 0.2281 ( 5728 PWs) bands (ev): -39.3048 -39.3048 -3.8155 -3.8150 -0.7045 -0.7044 -0.4946 -0.4661 -0.3967 -0.3927 -0.2175 -0.2173 -0.0367 -0.0134 0.9683 0.9698 5.3335 5.3381 5.4287 5.4308 8.5316 8.5330 10.3898 10.3898 10.4761 10.4769 13.6463 13.6550 k = 0.5184 0.2356 0.2341 ( 5726 PWs) bands (ev): -39.3048 -39.3048 -3.8106 -3.8100 -0.7038 -0.7035 -0.4988 -0.4634 -0.3959 -0.3914 -0.2183 -0.2178 -0.0385 -0.0097 0.9760 0.9779 5.2681 5.2737 5.4080 5.4106 8.5803 8.5822 10.3918 10.3919 10.5159 10.5169 13.6686 13.6795 k = 0.5221 0.2250 0.2401 ( 5724 PWs) bands (ev): -39.3048 -39.3048 -3.8047 -3.8040 -0.7029 -0.7023 -0.5029 -0.4610 -0.3949 -0.3900 -0.2192 -0.2184 -0.0399 -0.0058 0.9853 0.9878 5.1918 5.1982 5.3839 5.3868 8.6344 8.6367 10.3959 10.3961 10.5650 10.5663 13.6925 13.7055 k = 0.5257 0.2144 0.2461 ( 5732 PWs) bands (ev): -39.3048 -39.3048 -3.7978 -3.7970 -0.7019 -0.7010 -0.5071 -0.4588 -0.3935 -0.3884 -0.2203 -0.2190 -0.0410 -0.0018 0.9963 0.9993 5.1063 5.1135 5.3563 5.3597 8.6911 8.6940 10.4038 10.4041 10.6229 10.6244 13.7158 13.7308 k = 0.5294 0.2038 0.2522 ( 5734 PWs) bands (ev): -39.3048 -39.3048 -3.7900 -3.7890 -0.7009 -0.6994 -0.5113 -0.4569 -0.3917 -0.3868 -0.2214 -0.2196 -0.0418 0.0022 1.0089 1.0124 5.0134 5.0212 5.3256 5.3293 8.7479 8.7514 10.4172 10.4176 10.6890 10.6907 13.7359 13.7529 k = 0.5331 0.1932 0.2582 ( 5725 PWs) bands (ev): -39.3048 -39.3048 -3.7811 -3.7801 -0.6997 -0.6976 -0.5155 -0.4552 -0.3896 -0.3852 -0.2228 -0.2202 -0.0422 0.0064 1.0229 1.0271 4.9145 4.9230 5.2920 5.2960 8.8021 8.8062 10.4378 10.4381 10.7630 10.7649 13.7501 13.7690 k = 0.5368 0.1825 0.2642 ( 5737 PWs) bands (ev): -39.3048 -39.3048 -3.7714 -3.7703 -0.6984 -0.6956 -0.5197 -0.4537 -0.3871 -0.3835 -0.2242 -0.2208 -0.0422 0.0106 1.0383 1.0432 4.8110 4.8200 5.2558 5.2602 8.8514 8.8561 10.4670 10.4672 10.8446 10.8466 13.7554 13.7761 k = 0.5404 0.1719 0.2702 ( 5741 PWs) bands (ev): -39.3048 -39.3048 -3.7609 -3.7596 -0.6971 -0.6934 -0.5239 -0.4524 -0.3844 -0.3818 -0.2256 -0.2213 -0.0419 0.0150 1.0550 1.0607 4.7042 4.7137 5.2173 5.2220 8.8940 8.8991 10.5059 10.5060 10.9333 10.9354 13.7492 13.7716 k = 0.5441 0.1613 0.2762 ( 5741 PWs) bands (ev): -39.3048 -39.3048 -3.7495 -3.7481 -0.6957 -0.6909 -0.5280 -0.4513 -0.3813 -0.3801 -0.2271 -0.2217 -0.0412 0.0194 1.0729 1.0794 4.5950 4.6049 5.1769 5.1819 8.9285 8.9338 10.5548 10.5554 11.0289 11.0310 13.7296 13.7536 k = 0.5478 0.1507 0.2822 ( 5743 PWs) bands (ev): -39.3048 -39.3048 -3.7375 -3.7359 -0.6943 -0.6882 -0.5320 -0.4502 -0.3784 -0.3781 -0.2286 -0.2220 -0.0402 0.0240 1.0919 1.0992 4.4844 4.4947 5.1349 5.1401 8.9542 8.9596 10.6138 10.6151 11.1309 11.1331 13.6961 13.7216 k = 0.5515 0.1401 0.2882 ( 5748 PWs) bands (ev): -39.3048 -39.3048 -3.7247 -3.7231 -0.6929 -0.6852 -0.5359 -0.4492 -0.3767 -0.3746 -0.2302 -0.2223 -0.0388 0.0287 1.1119 1.1201 4.3733 4.3839 5.0916 5.0970 8.9710 8.9764 10.6822 10.6844 11.2391 11.2413 13.6494 13.6763 k = 0.5551 0.1295 0.2942 ( 5750 PWs) bands (ev): -39.3048 -39.3048 -3.7114 -3.7096 -0.6915 -0.6821 -0.5398 -0.4483 -0.3751 -0.3710 -0.2316 -0.2224 -0.0369 0.0335 1.1326 1.1417 4.2625 4.2734 5.0472 5.0529 8.9793 8.9847 10.7583 10.7617 11.3531 11.3553 13.5916 13.6199 k = 0.5588 0.1189 0.3002 ( 5748 PWs) bands (ev): -39.3047 -39.3047 -3.6976 -3.6957 -0.6901 -0.6787 -0.5436 -0.4473 -0.3736 -0.3672 -0.2330 -0.2223 -0.0347 0.0385 1.1540 1.1640 4.1526 4.1637 5.0022 5.0080 8.9802 8.9853 10.8403 10.8452 11.4726 11.4748 13.5258 13.5555 k = 0.5625 0.1083 0.3062 ( 5744 PWs) bands (ev): -39.3047 -39.3047 -3.6833 -3.6813 -0.6888 -0.6752 -0.5473 -0.4463 -0.3721 -0.3634 -0.2344 -0.2221 -0.0321 0.0437 1.1757 1.1868 4.0445 4.0557 4.9567 4.9627 8.9745 8.9794 10.9258 10.9322 11.5973 11.5995 13.4558 13.4869 k = 0.5662 0.0976 0.3122 ( 5750 PWs) bands (ev): -39.3047 -39.3047 -3.6687 -3.6666 -0.6875 -0.6714 -0.5510 -0.4453 -0.3708 -0.3595 -0.2356 -0.2218 -0.0290 0.0491 1.1977 1.2098 3.9387 3.9501 4.9109 4.9171 8.9634 8.9679 11.0117 11.0199 11.7270 11.7291 13.3855 13.4181 k = 0.5699 0.0870 0.3182 ( 5749 PWs) bands (ev): -39.3047 -39.3047 -3.6539 -3.6516 -0.6863 -0.6675 -0.5545 -0.4442 -0.3695 -0.3556 -0.2368 -0.2212 -0.0256 0.0547 1.2197 1.2328 3.8359 3.8473 4.8652 4.8715 8.9479 8.9520 11.0949 11.1050 11.8614 11.8634 13.3194 13.3534 k = 0.5735 0.0764 0.3242 ( 5749 PWs) bands (ev): -39.3047 -39.3047 -3.6389 -3.6365 -0.6852 -0.6634 -0.5579 -0.4430 -0.3684 -0.3517 -0.2378 -0.2206 -0.0216 0.0605 1.2413 1.2555 3.7368 3.7482 4.8198 4.8262 8.9290 8.9327 11.1717 11.1836 12.0002 12.0020 13.2617 13.2972 k = 0.5772 0.0658 0.3302 ( 5741 PWs) bands (ev): -39.3047 -39.3047 -3.6239 -3.6214 -0.6842 -0.6592 -0.5612 -0.4418 -0.3674 -0.3478 -0.2387 -0.2197 -0.0173 0.0665 1.2623 1.2776 3.6420 3.6533 4.7748 4.7813 8.9074 8.9107 11.2380 11.2517 12.1432 12.1448 13.2173 13.2541 k = 0.5809 0.0552 0.3362 ( 5744 PWs) bands (ev): -39.3047 -39.3047 -3.6090 -3.6063 -0.6833 -0.6549 -0.5644 -0.4405 -0.3665 -0.3441 -0.2395 -0.2188 -0.0125 0.0727 1.2824 1.2987 3.5522 3.5634 4.7304 4.7370 8.8840 8.8868 11.2899 11.3049 12.2899 12.2913 13.1908 13.2283 k = 0.5846 0.0446 0.3422 ( 5748 PWs) bands (ev): -39.3047 -39.3047 -3.5942 -3.5915 -0.6825 -0.6506 -0.5675 -0.4391 -0.3657 -0.3405 -0.2402 -0.2177 -0.0073 0.0791 1.3012 1.3185 3.4680 3.4792 4.6869 4.6935 8.8592 8.8616 11.3238 11.3396 12.4403 12.4414 13.1860 13.2239 k = 0.5882 0.0340 0.3482 ( 5742 PWs) bands (ev): -39.3047 -39.3047 -3.5798 -3.5769 -0.6819 -0.6462 -0.5704 -0.4377 -0.3650 -0.3370 -0.2408 -0.2165 -0.0017 0.0857 1.3184 1.3367 3.3903 3.4012 4.6444 4.6510 8.8336 8.8356 11.3373 11.3533 12.5939 12.5947 13.2057 13.2431 k = 0.5919 0.0233 0.3542 ( 5740 PWs) bands (ev): -39.3047 -39.3047 -3.5657 -3.5628 -0.6814 -0.6418 -0.5732 -0.4362 -0.3645 -0.3337 -0.2414 -0.2153 0.0042 0.0923 1.3337 1.3529 3.3195 3.3303 4.6030 4.6096 8.8076 8.8092 11.3300 11.3453 12.7504 12.7508 13.2505 13.2866 k = 0.5956 0.0127 0.3602 ( 5744 PWs) bands (ev): -39.3047 -39.3047 -3.5523 -3.5492 -0.6810 -0.6374 -0.5759 -0.4347 -0.3640 -0.3306 -0.2419 -0.2140 0.0104 0.0989 1.3468 1.3668 3.2564 3.2671 4.5628 4.5695 8.7816 8.7828 11.3029 11.3170 12.9092 12.9093 13.3190 13.3533 k = 0.5993 0.0021 0.3662 ( 5753 PWs) bands (ev): -39.3047 -39.3047 -3.5395 -3.5364 -0.6808 -0.6333 -0.5784 -0.4332 -0.3636 -0.3276 -0.2425 -0.2126 0.0166 0.1055 1.3575 1.3782 3.2016 3.2121 4.5241 4.5307 8.7558 8.7566 11.2585 11.2711 13.0693 13.0699 13.4084 13.4404 k = 0.6029-0.0085 0.3722 ( 5759 PWs) bands (ev): -39.3047 -39.3047 -3.5275 -3.5243 -0.6807 -0.6293 -0.5807 -0.4318 -0.3633 -0.3248 -0.2430 -0.2113 0.0229 0.1118 1.3657 1.3869 3.1555 3.1659 4.4870 4.4935 8.7305 8.7309 11.2001 11.2110 13.2304 13.2316 13.5150 13.5445 k = 0.6066-0.0191 0.3782 ( 5757 PWs) bands (ev): -39.3047 -39.3047 -3.5165 -3.5132 -0.6807 -0.6256 -0.5827 -0.4304 -0.3631 -0.3222 -0.2436 -0.2100 0.0289 0.1176 1.3714 1.3931 3.1184 3.1288 4.4514 4.4579 8.7059 8.7059 11.1306 11.1399 13.3910 13.3928 13.6349 13.6620 k = 0.6103-0.0297 0.3842 ( 5756 PWs) bands (ev): -39.3046 -39.3046 -3.5065 -3.5032 -0.6808 -0.6224 -0.5844 -0.4291 -0.3628 -0.3198 -0.2443 -0.2087 0.0344 0.1229 1.3751 1.3969 3.0906 3.1011 4.4177 4.4241 8.6818 8.6822 11.0529 11.0607 13.5492 13.5518 13.7642 13.7889 k = 0.6140-0.0403 0.3902 ( 5752 PWs) bands (ev): -39.3046 -39.3046 -3.4977 -3.4944 -0.6811 -0.6198 -0.5856 -0.4280 -0.3627 -0.3176 -0.2451 -0.2076 0.0393 0.1272 1.3770 1.3987 3.0721 3.0826 4.3857 4.3921 8.6588 8.6596 10.9693 10.9757 13.7015 13.7049 13.8984 13.9206 k = 0.6176-0.0509 0.3962 ( 5748 PWs) bands (ev): -39.3046 -39.3046 -3.4902 -3.4869 -0.6815 -0.6178 -0.5864 -0.4270 -0.3625 -0.3155 -0.2461 -0.2065 0.0432 0.1304 1.3778 1.3993 3.0626 3.0733 4.3558 4.3620 8.6369 8.6381 10.8815 10.8868 13.8423 13.8464 14.0307 14.0502 k = 0.6213-0.0616 0.4022 ( 5748 PWs) bands (ev): -39.3046 -39.3046 -3.4841 -3.4808 -0.6819 -0.6167 -0.5866 -0.4263 -0.3624 -0.3136 -0.2472 -0.2055 0.0458 0.1322 1.3784 1.3994 3.0618 3.0728 4.3278 4.3339 8.6163 8.6179 10.7912 10.7954 13.9621 13.9668 14.1481 14.1645 k = 0.6250-0.0722 0.4082 ( 5752 PWs) bands (ev): -39.3046 -39.3046 -3.4796 -3.4763 -0.6825 -0.6164 -0.5862 -0.4258 -0.3623 -0.3119 -0.2485 -0.2047 0.0468 0.1322 1.3796 1.4000 3.0691 3.0806 4.3020 4.3079 8.5971 8.5990 10.6994 10.7027 14.0498 14.0549 14.2271 14.2399 k = 0.6250-0.0722 0.4082 ( 5752 PWs) bands (ev): -39.3046 -39.3046 -3.4796 -3.4763 -0.6825 -0.6164 -0.5862 -0.4258 -0.3623 -0.3119 -0.2485 -0.2047 0.0468 0.1322 1.3796 1.4000 3.0691 3.0806 4.3020 4.3079 8.5971 8.5990 10.6994 10.7027 14.0498 14.0549 14.2271 14.2399 k = 0.6188-0.0686 0.4185 ( 5748 PWs) bands (ev): -39.3046 -39.3046 -3.4794 -3.4761 -0.6823 -0.6164 -0.5863 -0.4259 -0.3621 -0.3118 -0.2485 -0.2048 0.0470 0.1324 1.3798 1.4002 3.0697 3.0812 4.2972 4.3033 8.6052 8.6074 10.6992 10.7025 13.9754 13.9979 14.2409 14.2579 k = 0.6125-0.0650 0.4287 ( 5756 PWs) bands (ev): -39.3046 -39.3046 -3.4789 -3.4755 -0.6819 -0.6163 -0.5865 -0.4262 -0.3617 -0.3115 -0.2486 -0.2050 0.0475 0.1331 1.3806 1.4009 3.0714 3.0830 4.2831 4.2897 8.6294 8.6324 10.6986 10.7020 13.8439 13.8712 14.2273 14.2377 k = 0.6062-0.0613 0.4389 ( 5760 PWs) bands (ev): -39.3046 -39.3046 -3.4780 -3.4746 -0.6811 -0.6161 -0.5870 -0.4267 -0.3611 -0.3110 -0.2488 -0.2055 0.0483 0.1342 1.3819 1.4021 3.0741 3.0860 4.2602 4.2674 8.6695 8.6734 10.6977 10.7012 13.6968 13.7256 14.1692 14.1732 k = 0.6000-0.0577 0.4491 ( 5769 PWs) bands (ev): -39.3046 -39.3046 -3.4767 -3.4733 -0.6800 -0.6159 -0.5875 -0.4273 -0.3603 -0.3102 -0.2490 -0.2061 0.0495 0.1358 1.3836 1.4036 3.0780 3.0902 4.2292 4.2371 8.7248 8.7296 10.6963 10.7000 13.5443 13.5737 14.0885 14.0903 k = 0.5938-0.0541 0.4593 ( 5763 PWs) bands (ev): -39.3046 -39.3046 -3.4751 -3.4717 -0.6786 -0.6157 -0.5883 -0.4280 -0.3595 -0.3091 -0.2493 -0.2068 0.0511 0.1378 1.3857 1.4055 3.0828 3.0955 4.1911 4.1998 8.7945 8.8000 10.6944 10.6983 13.3899 13.4198 13.9980 14.0012 k = 0.5875-0.0505 0.4695 ( 5764 PWs) bands (ev): -39.3046 -39.3046 -3.4733 -3.4698 -0.6769 -0.6154 -0.5892 -0.4288 -0.3586 -0.3078 -0.2496 -0.2077 0.0529 0.1401 1.3881 1.4077 3.0887 3.1019 4.1471 4.1564 8.8774 8.8835 10.6920 10.6961 13.2354 13.2656 13.9050 13.9097 k = 0.5813-0.0469 0.4797 ( 5756 PWs) bands (ev): -39.3046 -39.3046 -3.4712 -3.4676 -0.6749 -0.6152 -0.5901 -0.4296 -0.3579 -0.3061 -0.2501 -0.2086 0.0550 0.1429 1.3908 1.4101 3.0954 3.1093 4.0984 4.1081 8.9725 8.9790 10.6888 10.6932 13.0818 13.1123 13.8120 13.8179 k = 0.5750-0.0433 0.4899 ( 5760 PWs) bands (ev): -39.3046 -39.3046 -3.4688 -3.4652 -0.6728 -0.6150 -0.5912 -0.4303 -0.3573 -0.3040 -0.2506 -0.2097 0.0575 0.1460 1.3937 1.4126 3.1030 3.1176 4.0462 4.0563 9.0784 9.0851 10.6848 10.6896 12.9297 12.9606 13.7205 13.7275 k = 0.5687-0.0397 0.5001 ( 5755 PWs) bands (ev): -39.3046 -39.3046 -3.4663 -3.4627 -0.6704 -0.6148 -0.5922 -0.4310 -0.3568 -0.3016 -0.2512 -0.2109 0.0601 0.1494 1.3967 1.4151 3.1113 3.1268 3.9918 4.0020 9.1939 9.2006 10.6800 10.6850 12.7798 12.8110 13.6315 13.6395 k = 0.5625-0.0361 0.5103 ( 5755 PWs) bands (ev): -39.3046 -39.3046 -3.4636 -3.4599 -0.6678 -0.6149 -0.5933 -0.4316 -0.3566 -0.2990 -0.2519 -0.2121 0.0630 0.1530 1.3996 1.4176 3.1202 3.1366 3.9366 3.9466 9.3175 9.3240 10.6740 10.6795 12.6326 12.6643 13.5457 13.5546 k = 0.5563-0.0325 0.5205 ( 5743 PWs) bands (ev): -39.3046 -39.3046 -3.4609 -3.4571 -0.6651 -0.6150 -0.5943 -0.4321 -0.3566 -0.2961 -0.2527 -0.2133 0.0660 0.1569 1.4025 1.4199 3.1294 3.1469 3.8817 3.8914 9.4479 9.4539 10.6669 10.6727 12.4886 12.5208 13.4639 13.4735 k = 0.5500-0.0289 0.5307 ( 5746 PWs) bands (ev): -39.3046 -39.3046 -3.4581 -3.4543 -0.6624 -0.6154 -0.5952 -0.4325 -0.3567 -0.2930 -0.2536 -0.2145 0.0692 0.1608 1.4051 1.4220 3.1387 3.1575 3.8284 3.8376 9.5834 9.5886 10.6585 10.6646 12.3486 12.3814 13.3866 13.3970 k = 0.5437-0.0253 0.5409 ( 5750 PWs) bands (ev): -39.3046 -39.3046 -3.4554 -3.4515 -0.6596 -0.6160 -0.5960 -0.4327 -0.3569 -0.2898 -0.2546 -0.2157 0.0724 0.1648 1.4074 1.4237 3.1478 3.1680 3.7781 3.7864 9.7223 9.7264 10.6487 10.6551 12.2132 12.2468 13.3146 13.3257 k = 0.5375-0.0217 0.5511 ( 5739 PWs) bands (ev): -39.3046 -39.3046 -3.4528 -3.4488 -0.6568 -0.6168 -0.5965 -0.4329 -0.3572 -0.2865 -0.2556 -0.2168 0.0755 0.1687 1.4093 1.4249 3.1563 3.1780 3.7318 3.7391 9.8622 9.8647 10.6375 10.6442 12.0837 12.1183 13.2486 13.2603 k = 0.5312-0.0180 0.5613 ( 5739 PWs) bands (ev): -39.3046 -39.3046 -3.4503 -3.4464 -0.6542 -0.6178 -0.5969 -0.4330 -0.3576 -0.2834 -0.2567 -0.2179 0.0786 0.1724 1.4108 1.4258 3.1638 3.1871 3.6909 3.6969 10.0004 10.0007 10.6252 10.6319 11.9618 11.9975 13.1895 13.2017 k = 0.5250-0.0144 0.5715 ( 5737 PWs) bands (ev): -39.3046 -39.3046 -3.4482 -3.4441 -0.6517 -0.6189 -0.5972 -0.4330 -0.3580 -0.2805 -0.2579 -0.2188 0.0814 0.1758 1.4117 1.4261 3.1700 3.1948 3.6563 3.6610 10.1299 10.1325 10.6123 10.6189 11.8498 11.8869 13.1382 13.1507 k = 0.5188-0.0108 0.5818 ( 5740 PWs) bands (ev): -39.3046 -39.3046 -3.4463 -3.4423 -0.6495 -0.6200 -0.5973 -0.4330 -0.3583 -0.2780 -0.2589 -0.2196 0.0838 0.1788 1.4123 1.4261 3.1745 3.2007 3.6291 3.6324 10.2456 10.2521 10.6003 10.6066 11.7514 11.7903 13.0958 13.1084 k = 0.5125-0.0072 0.5920 ( 5740 PWs) bands (ev): -39.3046 -39.3046 -3.4449 -3.4408 -0.6479 -0.6210 -0.5974 -0.4329 -0.3586 -0.2760 -0.2597 -0.2201 0.0858 0.1811 1.4124 1.4259 3.1772 3.2045 3.6098 3.6118 10.3377 10.3490 10.5923 10.5981 11.6723 11.7130 13.0635 13.0761 k = 0.5062-0.0036 0.6022 ( 5740 PWs) bands (ev): -39.3046 -39.3046 -3.4440 -3.4399 -0.6468 -0.6216 -0.5974 -0.4329 -0.3588 -0.2747 -0.2603 -0.2205 0.0871 0.1826 1.4123 1.4255 3.1783 3.2064 3.5985 3.5997 10.3937 10.4092 10.5924 10.5979 11.6199 11.6620 13.0428 13.0553 k = 0.5000-0.0000 0.6124 ( 5708 PWs) bands (ev): -39.3046 -39.3046 -3.4437 -3.4396 -0.6464 -0.6218 -0.5974 -0.4329 -0.3588 -0.2743 -0.2604 -0.2206 0.0876 0.1832 1.4122 1.4253 3.1785 3.2068 3.5950 3.5957 10.4100 10.4269 10.5963 10.6016 11.6014 11.6442 13.0355 13.0479 k = 0.5000-0.0000 0.6124 ( 5708 PWs) bands (ev): -39.3046 -39.3046 -3.4437 -3.4396 -0.6464 -0.6218 -0.5974 -0.4329 -0.3588 -0.2743 -0.2604 -0.2206 0.0876 0.1832 1.4122 1.4253 3.1785 3.2068 3.5950 3.5957 10.4100 10.4269 10.5963 10.6016 11.6014 11.6442 13.0355 13.0479 k = 0.5000 0.0074 0.6019 ( 5732 PWs) bands (ev): -39.3046 -39.3046 -3.4444 -3.4403 -0.6465 -0.6222 -0.5971 -0.4329 -0.3589 -0.2751 -0.2598 -0.2206 0.0869 0.1825 1.4124 1.4258 3.1766 3.2045 3.6014 3.6028 10.3914 10.4068 10.6123 10.6178 11.6037 11.6464 13.0404 13.0533 k = 0.5000 0.0148 0.5914 ( 5736 PWs) bands (ev): -39.3046 -39.3046 -3.4464 -3.4423 -0.6467 -0.6232 -0.5964 -0.4330 -0.3590 -0.2773 -0.2581 -0.2207 0.0850 0.1804 1.4130 1.4269 3.1717 3.1984 3.6204 3.6232 10.3475 10.3608 10.6467 10.6533 11.6109 11.6533 13.0553 13.0693 k = 0.5000 0.0222 0.5810 ( 5736 PWs) bands (ev): -39.3046 -39.3046 -3.4498 -3.4458 -0.6471 -0.6247 -0.5953 -0.4331 -0.3592 -0.2802 -0.2560 -0.2209 0.0818 0.1771 1.4137 1.4286 3.1654 3.1905 3.6504 3.6547 10.2926 10.3044 10.6843 10.6922 11.6240 11.6657 13.0798 13.0953 k = 0.5000 0.0296 0.5705 ( 5740 PWs) bands (ev): -39.3046 -39.3046 -3.4545 -3.4505 -0.6477 -0.6267 -0.5939 -0.4333 -0.3595 -0.2836 -0.2538 -0.2211 0.0775 0.1725 1.4145 1.4303 3.1598 3.1832 3.6893 3.6953 10.2332 10.2439 10.7182 10.7274 11.6440 11.6848 13.1136 13.1309 k = 0.5000 0.0370 0.5600 ( 5746 PWs) bands (ev): -39.3046 -39.3046 -3.4605 -3.4566 -0.6484 -0.6291 -0.5923 -0.4336 -0.3598 -0.2872 -0.2516 -0.2214 0.0722 0.1669 1.4148 1.4318 3.1569 3.1785 3.7353 3.7429 10.1719 10.1818 10.7449 10.7556 11.6722 11.7117 13.1561 13.1752 k = 0.5000 0.0444 0.5496 ( 5750 PWs) bands (ev): -39.3046 -39.3046 -3.4678 -3.4638 -0.6492 -0.6317 -0.5905 -0.4339 -0.3602 -0.2911 -0.2496 -0.2217 0.0662 0.1605 1.4145 1.4324 3.1583 3.1783 3.7870 3.7960 10.1100 10.1193 10.7629 10.7753 11.7094 11.7472 13.2065 13.2275 k = 0.5000 0.0518 0.5391 ( 5746 PWs) bands (ev): -39.3046 -39.3046 -3.4761 -3.4723 -0.6503 -0.6346 -0.5886 -0.4344 -0.3606 -0.2951 -0.2476 -0.2221 0.0594 0.1533 1.4129 1.4317 3.1652 3.1837 3.8433 3.8535 10.0483 10.0572 10.7717 10.7860 11.7556 11.7914 13.2643 13.2870 k = 0.5000 0.0592 0.5286 ( 5748 PWs) bands (ev): -39.3046 -39.3046 -3.4856 -3.4819 -0.6515 -0.6376 -0.5866 -0.4349 -0.3611 -0.2993 -0.2458 -0.2226 0.0522 0.1457 1.4098 1.4293 3.1784 3.1956 3.9031 3.9144 9.9874 9.9958 10.7718 10.7882 11.8102 11.8440 13.3287 13.3529 k = 0.5000 0.0666 0.5182 ( 5748 PWs) bands (ev): -39.3046 -39.3046 -3.4961 -3.4925 -0.6528 -0.6407 -0.5845 -0.4355 -0.3616 -0.3035 -0.2441 -0.2231 0.0447 0.1377 1.4049 1.4248 3.1988 3.2148 3.9658 3.9780 9.9274 9.9355 10.7641 10.7828 11.8718 11.9037 13.3988 13.4246 k = 0.5000 0.0740 0.5077 ( 5752 PWs) bands (ev): -39.3046 -39.3046 -3.5076 -3.5040 -0.6543 -0.6440 -0.5823 -0.4362 -0.3622 -0.3079 -0.2425 -0.2236 0.0371 0.1294 1.3978 1.4179 3.2266 3.2415 4.0309 4.0439 9.8686 9.8765 10.7501 10.7708 11.9388 11.9689 13.4740 13.5014 k = 0.5000 0.0814 0.4972 ( 5744 PWs) bands (ev): -39.3046 -39.3046 -3.5198 -3.5164 -0.6560 -0.6473 -0.5800 -0.4370 -0.3627 -0.3123 -0.2411 -0.2242 0.0294 0.1212 1.3886 1.4086 3.2620 3.2761 4.0978 4.1114 9.8112 9.8188 10.7311 10.7538 12.0091 12.0375 13.5532 13.5823 k = 0.5000 0.0888 0.4868 ( 5740 PWs) bands (ev): -39.3046 -39.3046 -3.5329 -3.5295 -0.6578 -0.6506 -0.5776 -0.4378 -0.3633 -0.3168 -0.2398 -0.2248 0.0219 0.1130 1.3770 1.3968 3.3051 3.3184 4.1661 4.1803 9.7551 9.7627 10.7083 10.7328 12.0802 12.1072 13.6350 13.6663 k = 0.5000 0.0962 0.4763 ( 5744 PWs) bands (ev): -39.3047 -39.3047 -3.5465 -3.5433 -0.6598 -0.6539 -0.5751 -0.4387 -0.3639 -0.3213 -0.2387 -0.2253 0.0146 0.1049 1.3633 1.3826 3.3556 3.3683 4.2354 4.2501 9.7006 9.7080 10.6830 10.7090 12.1491 12.1749 13.7152 13.7504 k = 0.5000 0.1036 0.4658 ( 5746 PWs) bands (ev): -39.3047 -39.3047 -3.5607 -3.5576 -0.6619 -0.6573 -0.5725 -0.4396 -0.3645 -0.3259 -0.2375 -0.2259 0.0077 0.0970 1.3475 1.3662 3.4132 3.4256 4.3054 4.3204 9.6474 9.6547 10.6561 10.6833 12.2119 12.2364 13.7729 13.8195 k = 0.5000 0.1110 0.4554 ( 5746 PWs) bands (ev): -39.3047 -39.3047 -3.5754 -3.5724 -0.6642 -0.6605 -0.5698 -0.4406 -0.3653 -0.3304 -0.2365 -0.2265 0.0011 0.0894 1.3299 1.3479 3.4777 3.4899 4.3758 4.3910 9.5956 9.6028 10.6282 10.6566 12.2630 12.2860 13.7230 13.7788 k = 0.5000 0.1184 0.4449 ( 5742 PWs) bands (ev): -39.3047 -39.3047 -3.5903 -3.5875 -0.6665 -0.6638 -0.5670 -0.4415 -0.3660 -0.3350 -0.2356 -0.2269 -0.0050 0.0821 1.3108 1.3279 3.5486 3.5606 4.4462 4.4616 9.5451 9.5522 10.6002 10.6296 12.2951 12.3162 13.6057 13.6568 k = 0.5000 0.1258 0.4344 ( 5734 PWs) bands (ev): -39.3047 -39.3047 -3.6056 -3.6028 -0.6689 -0.6669 -0.5640 -0.4425 -0.3669 -0.3396 -0.2346 -0.2273 -0.0106 0.0751 1.2904 1.3066 3.6254 3.6374 4.5163 4.5319 9.4957 9.5027 10.5725 10.6026 12.2989 12.3174 13.5052 13.5528 k = 0.5000 0.1332 0.4240 ( 5738 PWs) bands (ev): -39.3047 -39.3047 -3.6209 -3.6183 -0.6714 -0.6700 -0.5609 -0.4434 -0.3678 -0.3441 -0.2338 -0.2276 -0.0158 0.0684 1.2690 1.2843 3.7076 3.7197 4.5859 4.6015 9.4472 9.4541 10.5457 10.5764 12.2665 12.2823 13.4418 13.4856 k = 0.5000 0.1406 0.4135 ( 5740 PWs) bands (ev): -39.3047 -39.3047 -3.6362 -3.6338 -0.6740 -0.6729 -0.5577 -0.4443 -0.3688 -0.3486 -0.2329 -0.2277 -0.0205 0.0620 1.2469 1.2612 3.7948 3.8069 4.6546 4.6701 9.3993 9.4062 10.5200 10.5511 12.1955 12.2100 13.4191 13.4587 k = 0.5000 0.1480 0.4030 ( 5740 PWs) bands (ev): -39.3047 -39.3047 -3.6515 -3.6492 -0.6767 -0.6757 -0.5544 -0.4452 -0.3700 -0.3530 -0.2321 -0.2277 -0.0246 0.0559 1.2244 1.2377 3.8864 3.8986 4.7222 4.7376 9.3518 9.3586 10.4959 10.5272 12.0915 12.1070 13.4305 13.4664 k = 0.5000 0.1554 0.3925 ( 5736 PWs) bands (ev): -39.3047 -39.3047 -3.6666 -3.6644 -0.6793 -0.6784 -0.5510 -0.4461 -0.3712 -0.3574 -0.2312 -0.2275 -0.0283 0.0501 1.2018 1.2140 3.9818 3.9941 4.7884 4.8035 9.3044 9.3111 10.4735 10.5049 11.9650 11.9827 13.4655 13.4984 k = 0.5000 0.1628 0.3821 ( 5740 PWs) bands (ev): -39.3047 -39.3047 -3.6814 -3.6794 -0.6820 -0.6810 -0.5474 -0.4469 -0.3726 -0.3616 -0.2304 -0.2271 -0.0315 0.0446 1.1792 1.1904 4.0806 4.0930 4.8529 4.8677 9.2567 9.2632 10.4532 10.4845 11.8259 11.8457 13.5140 13.5447 k = 0.5000 0.1702 0.3716 ( 5740 PWs) bands (ev): -39.3047 -39.3047 -3.6959 -3.6940 -0.6845 -0.6836 -0.5438 -0.4477 -0.3740 -0.3657 -0.2296 -0.2266 -0.0343 0.0392 1.1569 1.1671 4.1822 4.1946 4.9154 4.9299 9.2082 9.2146 10.4351 10.4660 11.6813 11.7029 13.5681 13.5971 k = 0.5000 0.1776 0.3611 ( 5740 PWs) bands (ev): -39.3048 -39.3048 -3.7099 -3.7081 -0.6869 -0.6860 -0.5400 -0.4485 -0.3756 -0.3697 -0.2287 -0.2259 -0.0366 0.0341 1.1352 1.1444 4.2860 4.2984 4.9757 4.9897 9.1586 9.1647 10.4193 10.4498 11.5361 11.5591 13.6216 13.6492 k = 0.5000 0.1850 0.3507 ( 5744 PWs) bands (ev): -39.3048 -39.3048 -3.7234 -3.7218 -0.6892 -0.6884 -0.5362 -0.4494 -0.3773 -0.3734 -0.2277 -0.2252 -0.0385 0.0292 1.1141 1.1224 4.3914 4.4036 5.0335 5.0469 9.1074 9.1133 10.4059 10.4357 11.3940 11.4179 13.6699 13.6962 k = 0.5000 0.1925 0.3402 ( 5746 PWs) bands (ev): -39.3048 -39.3048 -3.7363 -3.7348 -0.6914 -0.6906 -0.5322 -0.4503 -0.3792 -0.3767 -0.2266 -0.2244 -0.0400 0.0244 1.0938 1.1012 4.4976 4.5097 5.0885 5.1014 9.0544 9.0600 10.3951 10.4239 11.2574 11.2816 13.7094 13.7345 k = 0.5000 0.1999 0.3297 ( 5742 PWs) bands (ev): -39.3048 -39.3048 -3.7486 -3.7471 -0.6934 -0.6928 -0.5282 -0.4513 -0.3816 -0.3793 -0.2256 -0.2236 -0.0411 0.0198 1.0745 1.0810 4.6040 4.6159 5.1405 5.1527 8.9991 9.0045 10.3866 10.4144 11.1281 11.1524 13.7378 13.7616 k = 0.5000 0.2073 0.3193 ( 5750 PWs) bands (ev): -39.3048 -39.3048 -3.7601 -3.7588 -0.6954 -0.6948 -0.5241 -0.4524 -0.3843 -0.3814 -0.2244 -0.2227 -0.0419 0.0153 1.0563 1.0621 4.7097 4.7212 5.1894 5.2008 8.9417 8.9466 10.3806 10.4069 11.0078 11.0317 13.7541 13.7764 k = 0.5000 0.2147 0.3088 ( 5738 PWs) bands (ev): -39.3048 -39.3048 -3.7707 -3.7696 -0.6971 -0.6966 -0.5200 -0.4537 -0.3870 -0.3833 -0.2233 -0.2218 -0.0422 0.0109 1.0394 1.0444 4.8137 4.8248 5.2348 5.2454 8.8822 8.8867 10.3767 10.4015 10.8975 10.9206 13.7584 13.7791 k = 0.5000 0.2221 0.2983 ( 5742 PWs) bands (ev): -39.3048 -39.3048 -3.7806 -3.7795 -0.6987 -0.6984 -0.5158 -0.4551 -0.3894 -0.3850 -0.2221 -0.2210 -0.0422 0.0066 1.0238 1.0280 4.9150 4.9256 5.2766 5.2863 8.8211 8.8251 10.3748 10.3978 10.7981 10.8200 13.7522 13.7711 k = 0.5000 0.2295 0.2879 ( 5736 PWs) bands (ev): -39.3048 -39.3048 -3.7895 -3.7886 -0.7002 -0.6999 -0.5116 -0.4568 -0.3916 -0.3867 -0.2210 -0.2201 -0.0418 0.0025 1.0096 1.0132 5.0124 5.0223 5.3146 5.3234 8.7592 8.7627 10.3747 10.3957 10.7100 10.7303 13.7375 13.7546 k = 0.5000 0.2369 0.2774 ( 5730 PWs) bands (ev): -39.3048 -39.3048 -3.7975 -3.7967 -0.7015 -0.7013 -0.5073 -0.4587 -0.3934 -0.3883 -0.2200 -0.2193 -0.0410 -0.0016 0.9969 0.9999 5.1044 5.1136 5.3486 5.3565 8.6977 8.7007 10.3759 10.3946 10.6334 10.6519 13.7171 13.7322 k = 0.5000 0.2443 0.2669 ( 5728 PWs) bands (ev): -39.3048 -39.3048 -3.8045 -3.8038 -0.7027 -0.7025 -0.5031 -0.4609 -0.3948 -0.3899 -0.2190 -0.2186 -0.0399 -0.0056 0.9857 0.9882 5.1895 5.1978 5.3786 5.3855 8.6382 8.6406 10.3780 10.3943 10.5686 10.5847 13.6935 13.7066 k = 0.5000 0.2517 0.2565 ( 5726 PWs) bands (ev): -39.3048 -39.3048 -3.8104 -3.8099 -0.7036 -0.7036 -0.4989 -0.4633 -0.3959 -0.3914 -0.2182 -0.2179 -0.0385 -0.0095 0.9762 0.9782 5.2659 5.2731 5.4046 5.4103 8.5826 8.5845 10.3806 10.3942 10.5153 10.5288 13.6694 13.6803 k = 0.5000 0.2591 0.2460 ( 5728 PWs) bands (ev): -39.3048 -39.3048 -3.8153 -3.8149 -0.7045 -0.7044 -0.4948 -0.4660 -0.3967 -0.3927 -0.2175 -0.2173 -0.0368 -0.0133 0.9684 0.9700 5.3317 5.3376 5.4265 5.4311 8.5330 8.5344 10.3830 10.3935 10.4737 10.4842 13.6468 13.6557 k = 0.5000 0.2665 0.2355 ( 5718 PWs) bands (ev): -39.3048 -39.3048 -3.8192 -3.8188 -0.7051 -0.7051 -0.4907 -0.4689 -0.3971 -0.3939 -0.2169 -0.2169 -0.0347 -0.0169 0.9624 0.9635 5.3845 5.3889 5.4449 5.4481 8.4915 8.4924 10.3843 10.3911 10.4441 10.4509 13.6277 13.6343 k = 0.5000 0.2739 0.2251 ( 5712 PWs) bands (ev): -39.3048 -39.3048 -3.8219 -3.8217 -0.7055 -0.7055 -0.4867 -0.4721 -0.3972 -0.3950 -0.2165 -0.2165 -0.0323 -0.0204 0.9580 0.9588 5.4219 5.4244 5.4606 5.4622 8.4601 8.4607 10.3834 10.3862 10.4266 10.4295 13.6133 13.6178 k = 0.5000 0.2813 0.2146 ( 5712 PWs) bands (ev): -39.3048 -39.3048 -3.8235 -3.8234 -0.7058 -0.7058 -0.4828 -0.4755 -0.3970 -0.3958 -0.2163 -0.2163 -0.0297 -0.0237 0.9555 0.9559 5.4421 5.4430 5.4733 5.4736 8.4406 8.4409 10.3804 10.3809 10.4189 10.4193 13.6047 13.6070 k = 0.5000 0.2887 0.2041 ( 5720 PWs) bands (ev): -39.3048 -39.3048 -3.8240 -3.8240 -0.7059 -0.7059 -0.4791 -0.4791 -0.3965 -0.3965 -0.2162 -0.2162 -0.0268 -0.0268 0.9548 0.9548 5.4481 5.4481 5.4785 5.4785 8.4341 8.4341 10.3786 10.3786 10.4168 10.4168 13.6026 13.6026 k = 0.5000 0.2887 0.2041 ( 5720 PWs) bands (ev): -39.3048 -39.3048 -3.8240 -3.8240 -0.7059 -0.7059 -0.4791 -0.4791 -0.3965 -0.3965 -0.2162 -0.2162 -0.0268 -0.0268 0.9548 0.9548 5.4481 5.4481 5.4785 5.4785 8.4341 8.4341 10.3786 10.3786 10.4168 10.4168 13.6026 13.6026 k = 0.4963 0.2866 0.2161 ( 5714 PWs) bands (ev): -39.3048 -39.3048 -3.8235 -3.8234 -0.7058 -0.7058 -0.4828 -0.4755 -0.3970 -0.3959 -0.2163 -0.2163 -0.0297 -0.0237 0.9555 0.9558 5.4422 5.4431 5.4734 5.4736 8.4405 8.4408 10.3805 10.3807 10.4191 10.4191 13.6047 13.6069 k = 0.4926 0.2844 0.2281 ( 5710 PWs) bands (ev): -39.3048 -39.3048 -3.8219 -3.8217 -0.7056 -0.7055 -0.4866 -0.4721 -0.3972 -0.3950 -0.2165 -0.2165 -0.0323 -0.0205 0.9580 0.9587 5.4224 5.4246 5.4612 5.4620 8.4598 8.4604 10.3847 10.3849 10.4278 10.4279 13.6132 13.6176 k = 0.4890 0.2823 0.2401 ( 5716 PWs) bands (ev): -39.3048 -39.3048 -3.8192 -3.8189 -0.7051 -0.7051 -0.4906 -0.4690 -0.3971 -0.3939 -0.2169 -0.2168 -0.0346 -0.0170 0.9622 0.9634 5.3857 5.3892 5.4462 5.4478 8.4907 8.4917 10.3879 10.3881 10.4465 10.4469 13.6273 13.6339 k = 0.4853 0.2802 0.2522 ( 5728 PWs) bands (ev): -39.3048 -39.3048 -3.8155 -3.8150 -0.7045 -0.7044 -0.4946 -0.4661 -0.3967 -0.3927 -0.2175 -0.2173 -0.0367 -0.0134 0.9683 0.9698 5.3335 5.3381 5.4287 5.4308 8.5316 8.5330 10.3898 10.3898 10.4761 10.4769 13.6463 13.6550 k = 0.4816 0.2781 0.2642 ( 5726 PWs) bands (ev): -39.3048 -39.3048 -3.8106 -3.8100 -0.7038 -0.7035 -0.4988 -0.4634 -0.3959 -0.3914 -0.2183 -0.2178 -0.0385 -0.0097 0.9760 0.9779 5.2681 5.2737 5.4080 5.4106 8.5803 8.5822 10.3918 10.3919 10.5159 10.5169 13.6686 13.6795 k = 0.4779 0.2759 0.2762 ( 5724 PWs) bands (ev): -39.3048 -39.3048 -3.8047 -3.8040 -0.7029 -0.7023 -0.5029 -0.4610 -0.3949 -0.3900 -0.2192 -0.2184 -0.0399 -0.0058 0.9853 0.9878 5.1918 5.1982 5.3839 5.3868 8.6344 8.6367 10.3959 10.3961 10.5650 10.5663 13.6925 13.7055 k = 0.4743 0.2738 0.2882 ( 5732 PWs) bands (ev): -39.3048 -39.3048 -3.7978 -3.7970 -0.7019 -0.7010 -0.5071 -0.4588 -0.3935 -0.3884 -0.2203 -0.2190 -0.0410 -0.0018 0.9963 0.9993 5.1063 5.1135 5.3563 5.3597 8.6911 8.6940 10.4038 10.4041 10.6229 10.6244 13.7158 13.7308 k = 0.4706 0.2717 0.3002 ( 5734 PWs) bands (ev): -39.3048 -39.3048 -3.7900 -3.7890 -0.7009 -0.6994 -0.5113 -0.4569 -0.3917 -0.3868 -0.2214 -0.2196 -0.0418 0.0022 1.0089 1.0124 5.0134 5.0212 5.3256 5.3293 8.7479 8.7514 10.4172 10.4176 10.6890 10.6907 13.7359 13.7529 k = 0.4669 0.2696 0.3122 ( 5725 PWs) bands (ev): -39.3048 -39.3048 -3.7811 -3.7801 -0.6997 -0.6976 -0.5155 -0.4552 -0.3896 -0.3852 -0.2228 -0.2202 -0.0422 0.0064 1.0229 1.0271 4.9145 4.9230 5.2920 5.2960 8.8021 8.8062 10.4378 10.4381 10.7630 10.7649 13.7501 13.7690 k = 0.4632 0.2674 0.3242 ( 5737 PWs) bands (ev): -39.3048 -39.3048 -3.7714 -3.7703 -0.6984 -0.6956 -0.5197 -0.4537 -0.3871 -0.3835 -0.2242 -0.2208 -0.0422 0.0106 1.0383 1.0432 4.8110 4.8200 5.2558 5.2602 8.8514 8.8561 10.4670 10.4672 10.8446 10.8466 13.7554 13.7761 k = 0.4596 0.2653 0.3362 ( 5741 PWs) bands (ev): -39.3048 -39.3048 -3.7609 -3.7596 -0.6971 -0.6934 -0.5239 -0.4524 -0.3844 -0.3818 -0.2256 -0.2213 -0.0419 0.0150 1.0550 1.0607 4.7042 4.7137 5.2173 5.2220 8.8940 8.8991 10.5059 10.5060 10.9333 10.9354 13.7492 13.7716 k = 0.4559 0.2632 0.3482 ( 5741 PWs) bands (ev): -39.3048 -39.3048 -3.7495 -3.7481 -0.6957 -0.6909 -0.5280 -0.4513 -0.3813 -0.3801 -0.2271 -0.2217 -0.0412 0.0194 1.0729 1.0794 4.5950 4.6049 5.1769 5.1819 8.9285 8.9338 10.5548 10.5554 11.0289 11.0310 13.7296 13.7536 k = 0.4522 0.2611 0.3602 ( 5743 PWs) bands (ev): -39.3048 -39.3048 -3.7375 -3.7359 -0.6943 -0.6882 -0.5320 -0.4502 -0.3784 -0.3781 -0.2286 -0.2220 -0.0402 0.0240 1.0919 1.0992 4.4844 4.4947 5.1349 5.1401 8.9542 8.9596 10.6138 10.6151 11.1309 11.1331 13.6961 13.7216 k = 0.4485 0.2590 0.3722 ( 5748 PWs) bands (ev): -39.3048 -39.3048 -3.7247 -3.7231 -0.6929 -0.6852 -0.5359 -0.4492 -0.3767 -0.3746 -0.2302 -0.2223 -0.0388 0.0287 1.1119 1.1201 4.3733 4.3839 5.0916 5.0970 8.9710 8.9764 10.6822 10.6844 11.2391 11.2413 13.6494 13.6763 k = 0.4449 0.2568 0.3842 ( 5750 PWs) bands (ev): -39.3048 -39.3048 -3.7114 -3.7096 -0.6915 -0.6821 -0.5398 -0.4483 -0.3751 -0.3710 -0.2316 -0.2224 -0.0369 0.0335 1.1326 1.1417 4.2625 4.2734 5.0472 5.0529 8.9793 8.9847 10.7583 10.7617 11.3531 11.3553 13.5916 13.6199 k = 0.4412 0.2547 0.3962 ( 5748 PWs) bands (ev): -39.3047 -39.3047 -3.6976 -3.6957 -0.6901 -0.6787 -0.5436 -0.4473 -0.3736 -0.3672 -0.2330 -0.2223 -0.0347 0.0385 1.1540 1.1640 4.1526 4.1637 5.0022 5.0080 8.9802 8.9853 10.8403 10.8452 11.4726 11.4748 13.5258 13.5555 k = 0.4375 0.2526 0.4082 ( 5744 PWs) bands (ev): -39.3047 -39.3047 -3.6833 -3.6813 -0.6888 -0.6752 -0.5473 -0.4463 -0.3721 -0.3634 -0.2344 -0.2221 -0.0321 0.0437 1.1757 1.1868 4.0445 4.0557 4.9567 4.9627 8.9745 8.9794 10.9258 10.9322 11.5973 11.5995 13.4558 13.4869 k = 0.4338 0.2505 0.4203 ( 5750 PWs) bands (ev): -39.3047 -39.3047 -3.6687 -3.6666 -0.6875 -0.6714 -0.5510 -0.4453 -0.3708 -0.3595 -0.2356 -0.2218 -0.0290 0.0491 1.1977 1.2098 3.9387 3.9501 4.9109 4.9171 8.9634 8.9679 11.0117 11.0199 11.7270 11.7291 13.3855 13.4181 k = 0.4301 0.2483 0.4323 ( 5749 PWs) bands (ev): -39.3047 -39.3047 -3.6539 -3.6516 -0.6863 -0.6675 -0.5545 -0.4442 -0.3695 -0.3556 -0.2368 -0.2212 -0.0256 0.0547 1.2197 1.2328 3.8359 3.8473 4.8652 4.8715 8.9479 8.9520 11.0949 11.1050 11.8614 11.8634 13.3194 13.3534 k = 0.4265 0.2462 0.4443 ( 5749 PWs) bands (ev): -39.3047 -39.3047 -3.6389 -3.6365 -0.6852 -0.6634 -0.5579 -0.4430 -0.3684 -0.3517 -0.2378 -0.2206 -0.0216 0.0605 1.2413 1.2555 3.7368 3.7482 4.8198 4.8262 8.9290 8.9327 11.1717 11.1836 12.0002 12.0020 13.2617 13.2972 k = 0.4228 0.2441 0.4563 ( 5741 PWs) bands (ev): -39.3047 -39.3047 -3.6239 -3.6214 -0.6842 -0.6592 -0.5612 -0.4418 -0.3674 -0.3478 -0.2387 -0.2197 -0.0173 0.0665 1.2623 1.2776 3.6420 3.6533 4.7748 4.7813 8.9074 8.9107 11.2380 11.2517 12.1432 12.1448 13.2173 13.2541 k = 0.4191 0.2420 0.4683 ( 5744 PWs) bands (ev): -39.3047 -39.3047 -3.6090 -3.6063 -0.6833 -0.6549 -0.5644 -0.4405 -0.3665 -0.3441 -0.2395 -0.2188 -0.0125 0.0727 1.2824 1.2987 3.5522 3.5634 4.7304 4.7370 8.8840 8.8868 11.2899 11.3049 12.2899 12.2913 13.1908 13.2283 k = 0.4154 0.2399 0.4803 ( 5748 PWs) bands (ev): -39.3047 -39.3047 -3.5942 -3.5915 -0.6825 -0.6506 -0.5675 -0.4391 -0.3657 -0.3405 -0.2402 -0.2177 -0.0073 0.0791 1.3012 1.3185 3.4680 3.4792 4.6869 4.6935 8.8592 8.8616 11.3238 11.3396 12.4403 12.4414 13.1860 13.2239 k = 0.4118 0.2377 0.4923 ( 5742 PWs) bands (ev): -39.3047 -39.3047 -3.5798 -3.5769 -0.6819 -0.6462 -0.5704 -0.4377 -0.3650 -0.3370 -0.2408 -0.2165 -0.0017 0.0857 1.3184 1.3367 3.3903 3.4012 4.6444 4.6510 8.8336 8.8356 11.3373 11.3533 12.5939 12.5947 13.2057 13.2431 k = 0.4081 0.2356 0.5043 ( 5740 PWs) bands (ev): -39.3047 -39.3047 -3.5657 -3.5628 -0.6814 -0.6418 -0.5732 -0.4362 -0.3645 -0.3337 -0.2414 -0.2153 0.0042 0.0923 1.3337 1.3529 3.3195 3.3303 4.6030 4.6096 8.8076 8.8092 11.3300 11.3453 12.7504 12.7508 13.2505 13.2866 k = 0.4044 0.2335 0.5163 ( 5744 PWs) bands (ev): -39.3047 -39.3047 -3.5523 -3.5492 -0.6810 -0.6374 -0.5759 -0.4347 -0.3640 -0.3306 -0.2419 -0.2140 0.0104 0.0989 1.3468 1.3668 3.2564 3.2671 4.5628 4.5695 8.7816 8.7828 11.3029 11.3170 12.9092 12.9093 13.3190 13.3533 k = 0.4007 0.2314 0.5283 ( 5753 PWs) bands (ev): -39.3047 -39.3047 -3.5395 -3.5364 -0.6808 -0.6333 -0.5784 -0.4332 -0.3636 -0.3276 -0.2425 -0.2126 0.0166 0.1055 1.3575 1.3782 3.2016 3.2121 4.5241 4.5307 8.7558 8.7566 11.2585 11.2711 13.0693 13.0699 13.4084 13.4404 k = 0.3971 0.2292 0.5403 ( 5759 PWs) bands (ev): -39.3047 -39.3047 -3.5275 -3.5243 -0.6807 -0.6293 -0.5807 -0.4318 -0.3633 -0.3248 -0.2430 -0.2113 0.0229 0.1118 1.3657 1.3869 3.1555 3.1659 4.4870 4.4935 8.7305 8.7309 11.2001 11.2110 13.2304 13.2316 13.5150 13.5445 k = 0.3934 0.2271 0.5523 ( 5757 PWs) bands (ev): -39.3047 -39.3047 -3.5165 -3.5132 -0.6807 -0.6256 -0.5827 -0.4304 -0.3631 -0.3222 -0.2436 -0.2100 0.0289 0.1176 1.3714 1.3931 3.1184 3.1288 4.4514 4.4579 8.7059 8.7059 11.1306 11.1399 13.3910 13.3928 13.6349 13.6620 k = 0.3897 0.2250 0.5643 ( 5756 PWs) bands (ev): -39.3046 -39.3046 -3.5065 -3.5032 -0.6808 -0.6224 -0.5844 -0.4291 -0.3628 -0.3198 -0.2443 -0.2087 0.0344 0.1229 1.3751 1.3969 3.0906 3.1011 4.4177 4.4241 8.6818 8.6822 11.0529 11.0607 13.5492 13.5518 13.7642 13.7889 k = 0.3860 0.2229 0.5764 ( 5752 PWs) bands (ev): -39.3046 -39.3046 -3.4977 -3.4944 -0.6811 -0.6198 -0.5856 -0.4280 -0.3627 -0.3176 -0.2451 -0.2076 0.0393 0.1272 1.3770 1.3987 3.0721 3.0826 4.3857 4.3921 8.6588 8.6596 10.9693 10.9757 13.7015 13.7049 13.8984 13.9206 k = 0.3824 0.2208 0.5884 ( 5748 PWs) bands (ev): -39.3046 -39.3046 -3.4902 -3.4869 -0.6815 -0.6178 -0.5864 -0.4270 -0.3625 -0.3155 -0.2461 -0.2065 0.0432 0.1304 1.3778 1.3993 3.0626 3.0733 4.3558 4.3620 8.6369 8.6381 10.8815 10.8868 13.8423 13.8464 14.0307 14.0502 k = 0.3787 0.2186 0.6004 ( 5748 PWs) bands (ev): -39.3046 -39.3046 -3.4841 -3.4808 -0.6819 -0.6167 -0.5866 -0.4263 -0.3624 -0.3136 -0.2472 -0.2055 0.0458 0.1322 1.3784 1.3994 3.0618 3.0728 4.3278 4.3339 8.6163 8.6179 10.7912 10.7954 13.9621 13.9668 14.1481 14.1645 k = 0.3750 0.2165 0.6124 ( 5752 PWs) bands (ev): -39.3046 -39.3046 -3.4796 -3.4763 -0.6825 -0.6164 -0.5862 -0.4258 -0.3623 -0.3119 -0.2485 -0.2047 0.0468 0.1322 1.3796 1.4000 3.0691 3.0806 4.3020 4.3079 8.5971 8.5990 10.6994 10.7027 14.0498 14.0549 14.2271 14.2399 k = 0.6250-0.0722 0.4082 ( 5752 PWs) bands (ev): -39.3046 -39.3046 -3.4796 -3.4763 -0.6825 -0.6164 -0.5862 -0.4258 -0.3623 -0.3119 -0.2485 -0.2047 0.0468 0.1322 1.3796 1.4000 3.0691 3.0806 4.3020 4.3079 8.5971 8.5990 10.6994 10.7027 14.0498 14.0549 14.2271 14.2399 k = 0.6188-0.0830 0.4082 ( 5746 PWs) bands (ev): -39.3046 -39.3046 -3.4737 -3.4705 -0.6835 -0.6175 -0.5843 -0.4252 -0.3620 -0.3093 -0.2509 -0.2034 0.0463 0.1297 1.3835 1.4026 3.0912 3.1033 4.2607 4.2664 8.5654 8.5681 10.5418 10.5439 14.1674 14.1732 14.3172 14.3249 k = 0.6125-0.0938 0.4082 ( 5754 PWs) bands (ev): -39.3046 -39.3046 -3.4687 -3.4655 -0.6846 -0.6200 -0.5812 -0.4250 -0.3617 -0.3069 -0.2531 -0.2022 0.0445 0.1257 1.3885 1.4062 3.1188 3.1316 4.2211 4.2265 8.5333 8.5366 10.3841 10.3852 14.2863 14.2930 14.4125 14.4156 k = 0.6062-0.1046 0.4082 ( 5754 PWs) bands (ev): -39.3046 -39.3046 -3.4645 -3.4614 -0.6857 -0.6234 -0.5770 -0.4249 -0.3614 -0.3050 -0.2550 -0.2011 0.0417 0.1203 1.3941 1.4105 3.1519 3.1652 4.1833 4.1884 8.5003 8.5043 10.2279 10.2284 14.4063 14.4140 14.5112 14.5125 k = 0.6000-0.1155 0.4082 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4611 -3.4581 -0.6867 -0.6275 -0.5722 -0.4252 -0.3610 -0.3037 -0.2565 -0.2000 0.0381 0.1138 1.4001 1.4150 3.1900 3.2038 4.1472 4.1521 8.4663 8.4710 10.0750 10.0751 14.5271 14.5363 14.6112 14.6167 k = 0.5938-0.1263 0.4082 ( 5746 PWs) bands (ev): -39.3046 -39.3046 -3.4582 -3.4554 -0.6878 -0.6320 -0.5670 -0.4257 -0.3606 -0.3032 -0.2572 -0.1991 0.0339 0.1064 1.4059 1.4196 3.2328 3.2470 4.1131 4.1177 8.4308 8.4363 9.9268 9.9270 14.6485 14.6597 14.7148 14.7247 k = 0.5875-0.1371 0.4082 ( 5746 PWs) bands (ev): -39.3046 -39.3046 -3.4560 -3.4532 -0.6888 -0.6367 -0.5614 -0.4264 -0.3601 -0.3036 -0.2571 -0.1982 0.0293 0.0984 1.4116 1.4239 3.2796 3.2940 4.0809 4.0852 8.3935 8.3998 9.7851 9.7852 14.7701 14.7838 14.8214 14.8361 k = 0.5813-0.1479 0.4082 ( 5750 PWs) bands (ev): -39.3046 -39.3046 -3.4542 -3.4516 -0.6898 -0.6415 -0.5555 -0.4274 -0.3596 -0.3050 -0.2560 -0.1975 0.0247 0.0899 1.4168 1.4278 3.3298 3.3444 4.0507 4.0547 8.3539 8.3611 9.6511 9.6512 14.8913 14.9083 14.9307 14.9506 k = 0.5750-0.1588 0.4082 ( 5750 PWs) bands (ev): -39.3046 -39.3046 -3.4529 -3.4505 -0.6907 -0.6463 -0.5495 -0.4287 -0.3591 -0.3073 -0.2541 -0.1970 0.0200 0.0812 1.4215 1.4314 3.3827 3.3972 4.0226 4.0263 8.3118 8.3197 9.5262 9.5267 15.0119 15.0318 15.0432 15.0677 k = 0.5687-0.1696 0.4082 ( 5748 PWs) bands (ev): -39.3046 -39.3046 -3.4519 -3.4496 -0.6915 -0.6511 -0.5432 -0.4303 -0.3585 -0.3103 -0.2515 -0.1967 0.0156 0.0724 1.4257 1.4344 3.4373 3.4516 3.9965 3.9999 8.2668 8.2754 9.4117 9.4125 15.1314 15.1499 15.1622 15.1868 k = 0.5625-0.1804 0.4082 ( 5748 PWs) bands (ev): -39.3046 -39.3046 -3.4512 -3.4491 -0.6921 -0.6557 -0.5369 -0.4322 -0.3579 -0.3138 -0.2484 -0.1965 0.0114 0.0636 1.4293 1.4370 3.4929 3.5067 3.9726 3.9757 8.2190 8.2281 9.3086 9.3099 15.2498 15.2639 15.2854 15.3070 k = 0.5563-0.1912 0.4082 ( 5740 PWs) bands (ev): -39.3046 -39.3046 -3.4508 -3.4489 -0.6927 -0.6601 -0.5304 -0.4344 -0.3573 -0.3176 -0.2449 -0.1966 0.0076 0.0550 1.4324 1.4391 3.5482 3.5615 3.9508 3.9537 8.1689 8.1783 9.2176 9.2192 15.3667 15.3772 15.4080 15.4272 k = 0.5500-0.2021 0.4082 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4505 -3.4488 -0.6931 -0.6644 -0.5238 -0.4370 -0.3566 -0.3215 -0.2412 -0.1970 0.0044 0.0468 1.4350 1.4408 3.6023 3.6148 3.9313 3.9338 8.1171 8.1265 9.1389 9.1409 15.4820 15.4899 15.5284 15.5461 k = 0.5437-0.2129 0.4082 ( 5742 PWs) bands (ev): -39.3046 -39.3046 -3.4504 -3.4489 -0.6933 -0.6684 -0.5172 -0.4400 -0.3558 -0.3254 -0.2373 -0.1977 0.0017 0.0389 1.4371 1.4421 3.6541 3.6656 3.9140 3.9162 8.0651 8.0743 9.0725 9.0745 15.5950 15.6011 15.6453 15.6622 k = 0.5375-0.2237 0.4082 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4504 -3.4491 -0.6934 -0.6722 -0.5105 -0.4434 -0.3549 -0.3292 -0.2333 -0.1986 -0.0005 0.0316 1.4389 1.4430 3.7023 3.7126 3.8989 3.9008 8.0145 8.0231 9.0175 9.0196 15.7045 15.7097 15.7569 15.7737 k = 0.5312-0.2345 0.4082 ( 5728 PWs) bands (ev): -39.3046 -39.3046 -3.4504 -3.4493 -0.6932 -0.6756 -0.5039 -0.4472 -0.3540 -0.3328 -0.2294 -0.1999 -0.0019 0.0249 1.4404 1.4437 3.7458 3.7548 3.8862 3.8878 7.9674 7.9751 8.9733 8.9752 15.8089 15.8139 15.8611 15.8783 k = 0.5250-0.2454 0.4082 ( 5732 PWs) bands (ev): -39.3046 -39.3046 -3.4505 -3.4496 -0.6927 -0.6788 -0.4973 -0.4514 -0.3529 -0.3361 -0.2254 -0.2015 -0.0027 0.0188 1.4415 1.4442 3.7835 3.7909 3.8757 3.8770 7.9257 7.9323 8.9387 8.9404 15.9052 15.9108 15.9552 15.9730 k = 0.5188-0.2562 0.4082 ( 5730 PWs) bands (ev): -39.3046 -39.3046 -3.4505 -3.4498 -0.6920 -0.6816 -0.4908 -0.4561 -0.3516 -0.3392 -0.2216 -0.2035 -0.0027 0.0134 1.4424 1.4444 3.8143 3.8200 3.8676 3.8686 7.8914 7.8964 8.9129 8.9143 15.9894 15.9958 16.0362 16.0539 k = 0.5125-0.2670 0.4082 ( 5734 PWs) bands (ev): -39.3046 -39.3046 -3.4505 -3.4501 -0.6911 -0.6841 -0.4844 -0.4611 -0.3502 -0.3420 -0.2180 -0.2058 -0.0019 0.0088 1.4432 1.4445 3.8373 3.8412 3.8619 3.8626 7.8658 7.8693 8.8952 8.8961 16.0560 16.0621 16.1010 16.1161 k = 0.5062-0.2778 0.4082 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4505 -3.4502 -0.6898 -0.6863 -0.4782 -0.4665 -0.3486 -0.3445 -0.2145 -0.2084 -0.0004 0.0049 1.4437 1.4444 3.8518 3.8538 3.8585 3.8589 7.8504 7.8522 8.8849 8.8854 16.0994 16.1032 16.1454 16.1542 k = 0.5000-0.2887 0.4082 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4504 -3.4504 -0.6882 -0.6882 -0.4722 -0.4722 -0.3467 -0.3467 -0.2113 -0.2113 0.0018 0.0018 1.4441 1.4441 3.8572 3.8572 3.8577 3.8577 7.8458 7.8458 8.8816 8.8816 16.1157 16.1157 16.1642 16.1642 Writing output data file LiZnP.save init_run : 0.83s CPU 0.48s WALL ( 1 calls) electrons : 209.26s CPU 115.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.06s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 209.26s CPU 115.69s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.21s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.32s WALL ( 366 calls) cegterg : 183.22s CPU 100.10s WALL ( 381 calls) Called by sum_band: Called by *egterg: h_psi : 132.68s CPU 71.84s WALL ( 5917 calls) s_psi : 4.84s CPU 2.57s WALL ( 5917 calls) g_psi : 0.27s CPU 0.16s WALL ( 5170 calls) cdiaghg : 47.14s CPU 26.42s WALL ( 5536 calls) cegterg:over : 6.63s CPU 3.52s WALL ( 5170 calls) cegterg:upda : 6.18s CPU 3.36s WALL ( 5170 calls) cegterg:last : 2.97s CPU 1.64s WALL ( 1113 calls) cdiaghg:chol : 2.64s CPU 1.52s WALL ( 5536 calls) cdiaghg:inve : 0.81s CPU 0.46s WALL ( 5536 calls) cdiaghg:para : 2.85s CPU 1.58s WALL ( 11072 calls) Called by h_psi: h_psi:vloc : 121.49s CPU 65.76s WALL ( 5917 calls) h_psi:vnl : 10.96s CPU 5.95s WALL ( 5917 calls) add_vuspsi : 6.28s CPU 3.31s WALL ( 5917 calls) General routines calbec : 4.66s CPU 2.61s WALL ( 5917 calls) fft : 0.08s CPU 0.05s WALL ( 15 calls) fftw : 114.97s CPU 62.12s WALL ( 402144 calls) davcio : 0.58s CPU 0.86s WALL ( 732 calls) Parallel routines fft_scatter : 48.58s CPU 26.61s WALL ( 402159 calls) PWSCF : 3m43.26s CPU 2m24.52s WALL This run was terminated on: 4:15:59 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=