Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:42:57 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: ./NaClO4.save/ 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 58 48 13 1758 1313 196 Max 59 49 14 1763 1333 200 Sum 2095 1735 499 63375 47591 7119 bravais-lattice index = 14 lattice parameter (alat) = 9.6877 a.u. unit-cell volume = 642.9105 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.687726 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 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= 293 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 2) = ( 0.0113636 -0.0065608 0.0092784), wk = 0.0034130 k( 3) = ( 0.0227273 -0.0131216 0.0185567), wk = 0.0034130 k( 4) = ( 0.0340909 -0.0196824 0.0278351), wk = 0.0034130 k( 5) = ( 0.0454546 -0.0262432 0.0371135), wk = 0.0034130 k( 6) = ( 0.0568182 -0.0328040 0.0463918), wk = 0.0034130 k( 7) = ( 0.0681818 -0.0393648 0.0556702), wk = 0.0034130 k( 8) = ( 0.0795455 -0.0459256 0.0649486), wk = 0.0034130 k( 9) = ( 0.0909091 -0.0524864 0.0742270), wk = 0.0034130 k( 10) = ( 0.1022727 -0.0590472 0.0835053), wk = 0.0034130 k( 11) = ( 0.1136364 -0.0656080 0.0927837), wk = 0.0034130 k( 12) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0034130 k( 13) = ( 0.1363636 -0.0787296 0.1113404), wk = 0.0034130 k( 14) = ( 0.1477273 -0.0852904 0.1206188), wk = 0.0034130 k( 15) = ( 0.1590909 -0.0918512 0.1298972), wk = 0.0034130 k( 16) = ( 0.1704546 -0.0984120 0.1391756), wk = 0.0034130 k( 17) = ( 0.1818182 -0.1049728 0.1484539), wk = 0.0034130 k( 18) = ( 0.1931818 -0.1115336 0.1577323), wk = 0.0034130 k( 19) = ( 0.2045454 -0.1180944 0.1670107), wk = 0.0034130 k( 20) = ( 0.2159091 -0.1246552 0.1762890), wk = 0.0034130 k( 21) = ( 0.2272727 -0.1312160 0.1855674), wk = 0.0034130 k( 22) = ( 0.2386364 -0.1377768 0.1948458), wk = 0.0034130 k( 23) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0034130 k( 24) = ( 0.2613636 -0.1508984 0.2134025), wk = 0.0034130 k( 25) = ( 0.2727273 -0.1574592 0.2226809), wk = 0.0034130 k( 26) = ( 0.2840909 -0.1640200 0.2319593), wk = 0.0034130 k( 27) = ( 0.2954545 -0.1705808 0.2412376), wk = 0.0034130 k( 28) = ( 0.3068182 -0.1771416 0.2505160), wk = 0.0034130 k( 29) = ( 0.3181818 -0.1837024 0.2597944), wk = 0.0034130 k( 30) = ( 0.3295455 -0.1902632 0.2690727), wk = 0.0034130 k( 31) = ( 0.3409091 -0.1968240 0.2783511), wk = 0.0034130 k( 32) = ( 0.3522727 -0.2033848 0.2876295), wk = 0.0034130 k( 33) = ( 0.3636364 -0.2099456 0.2969078), wk = 0.0034130 k( 34) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0034130 k( 35) = ( 0.3863636 -0.2230672 0.3154646), wk = 0.0034130 k( 36) = ( 0.3977273 -0.2296279 0.3247430), wk = 0.0034130 k( 37) = ( 0.4090909 -0.2361887 0.3340213), wk = 0.0034130 k( 38) = ( 0.4204545 -0.2427495 0.3432997), wk = 0.0034130 k( 39) = ( 0.4318182 -0.2493103 0.3525781), wk = 0.0034130 k( 40) = ( 0.4431818 -0.2558711 0.3618564), wk = 0.0034130 k( 41) = ( 0.4545455 -0.2624319 0.3711348), wk = 0.0034130 k( 42) = ( 0.4659091 -0.2689927 0.3804132), wk = 0.0034130 k( 43) = ( 0.4772727 -0.2755535 0.3896916), wk = 0.0034130 k( 44) = ( 0.4886364 -0.2821143 0.3989699), wk = 0.0034130 k( 45) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034130 k( 46) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034130 k( 47) = ( 0.5000000 -0.2755535 0.4175267), wk = 0.0034130 k( 48) = ( 0.5000000 -0.2624319 0.4268050), wk = 0.0034130 k( 49) = ( 0.5000000 -0.2493103 0.4360834), wk = 0.0034130 k( 50) = ( 0.5000000 -0.2361887 0.4453618), wk = 0.0034130 k( 51) = ( 0.5000000 -0.2230672 0.4546401), wk = 0.0034130 k( 52) = ( 0.5000000 -0.2099456 0.4639185), wk = 0.0034130 k( 53) = ( 0.5000000 -0.1968240 0.4731969), wk = 0.0034130 k( 54) = ( 0.5000000 -0.1837024 0.4824753), wk = 0.0034130 k( 55) = ( 0.5000000 -0.1705808 0.4917536), wk = 0.0034130 k( 56) = ( 0.5000000 -0.1574592 0.5010320), wk = 0.0034130 k( 57) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0034130 k( 58) = ( 0.5000000 -0.1312160 0.5195887), wk = 0.0034130 k( 59) = ( 0.5000000 -0.1180944 0.5288671), wk = 0.0034130 k( 60) = ( 0.5000000 -0.1049728 0.5381455), wk = 0.0034130 k( 61) = ( 0.5000000 -0.0918512 0.5474238), wk = 0.0034130 k( 62) = ( 0.5000000 -0.0787296 0.5567022), wk = 0.0034130 k( 63) = ( 0.5000000 -0.0656080 0.5659806), wk = 0.0034130 k( 64) = ( 0.5000000 -0.0524864 0.5752590), wk = 0.0034130 k( 65) = ( 0.5000000 -0.0393648 0.5845373), wk = 0.0034130 k( 66) = ( 0.5000000 -0.0262432 0.5938157), wk = 0.0034130 k( 67) = ( 0.5000000 -0.0131216 0.6030941), wk = 0.0034130 k( 68) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034130 k( 69) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034130 k( 70) = ( 0.4921875 0.0135316 0.6123724), wk = 0.0034130 k( 71) = ( 0.4843750 0.0270633 0.6123724), wk = 0.0034130 k( 72) = ( 0.4765625 0.0405949 0.6123724), wk = 0.0034130 k( 73) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0034130 k( 74) = ( 0.4609375 0.0676582 0.6123724), wk = 0.0034130 k( 75) = ( 0.4531250 0.0811899 0.6123724), wk = 0.0034130 k( 76) = ( 0.4453125 0.0947215 0.6123724), wk = 0.0034130 k( 77) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0034130 k( 78) = ( 0.4296875 0.1217848 0.6123724), wk = 0.0034130 k( 79) = ( 0.4218750 0.1353165 0.6123724), wk = 0.0034130 k( 80) = ( 0.4140625 0.1488481 0.6123724), wk = 0.0034130 k( 81) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0034130 k( 82) = ( 0.3984375 0.1759114 0.6123724), wk = 0.0034130 k( 83) = ( 0.3906250 0.1894431 0.6123724), wk = 0.0034130 k( 84) = ( 0.3828125 0.2029747 0.6123724), wk = 0.0034130 k( 85) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034130 k( 86) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034130 k( 87) = ( 0.3668478 0.2117997 0.5990600), wk = 0.0034130 k( 88) = ( 0.3586956 0.2070930 0.5857475), wk = 0.0034130 k( 89) = ( 0.3505435 0.2023864 0.5724351), wk = 0.0034130 k( 90) = ( 0.3423913 0.1976797 0.5591227), wk = 0.0034130 k( 91) = ( 0.3342391 0.1929731 0.5458102), wk = 0.0034130 k( 92) = ( 0.3260870 0.1882664 0.5324978), wk = 0.0034130 k( 93) = ( 0.3179348 0.1835597 0.5191853), wk = 0.0034130 k( 94) = ( 0.3097826 0.1788531 0.5058729), wk = 0.0034130 k( 95) = ( 0.3016304 0.1741464 0.4925604), wk = 0.0034130 k( 96) = ( 0.2934783 0.1694398 0.4792480), wk = 0.0034130 k( 97) = ( 0.2853261 0.1647331 0.4659355), wk = 0.0034130 k( 98) = ( 0.2771739 0.1600264 0.4526231), wk = 0.0034130 k( 99) = ( 0.2690217 0.1553198 0.4393107), wk = 0.0034130 k( 100) = ( 0.2608696 0.1506131 0.4259982), wk = 0.0034130 k( 101) = ( 0.2527174 0.1459065 0.4126858), wk = 0.0034130 k( 102) = ( 0.2445652 0.1411998 0.3993733), wk = 0.0034130 k( 103) = ( 0.2364130 0.1364931 0.3860609), wk = 0.0034130 k( 104) = ( 0.2282609 0.1317865 0.3727484), wk = 0.0034130 k( 105) = ( 0.2201087 0.1270798 0.3594360), wk = 0.0034130 k( 106) = ( 0.2119565 0.1223732 0.3461235), wk = 0.0034130 k( 107) = ( 0.2038043 0.1176665 0.3328111), wk = 0.0034130 k( 108) = ( 0.1956522 0.1129598 0.3194987), wk = 0.0034130 k( 109) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0034130 k( 110) = ( 0.1793478 0.1035465 0.2928738), wk = 0.0034130 k( 111) = ( 0.1711957 0.0988399 0.2795613), wk = 0.0034130 k( 112) = ( 0.1630435 0.0941332 0.2662489), wk = 0.0034130 k( 113) = ( 0.1548913 0.0894265 0.2529364), wk = 0.0034130 k( 114) = ( 0.1467391 0.0847199 0.2396240), wk = 0.0034130 k( 115) = ( 0.1385870 0.0800132 0.2263115), wk = 0.0034130 k( 116) = ( 0.1304348 0.0753066 0.2129991), wk = 0.0034130 k( 117) = ( 0.1222826 0.0705999 0.1996867), wk = 0.0034130 k( 118) = ( 0.1141304 0.0658932 0.1863742), wk = 0.0034130 k( 119) = ( 0.1059783 0.0611866 0.1730618), wk = 0.0034130 k( 120) = ( 0.0978261 0.0564799 0.1597493), wk = 0.0034130 k( 121) = ( 0.0896739 0.0517733 0.1464369), wk = 0.0034130 k( 122) = ( 0.0815217 0.0470666 0.1331244), wk = 0.0034130 k( 123) = ( 0.0733696 0.0423599 0.1198120), wk = 0.0034130 k( 124) = ( 0.0652174 0.0376533 0.1064996), wk = 0.0034130 k( 125) = ( 0.0570652 0.0329466 0.0931871), wk = 0.0034130 k( 126) = ( 0.0489130 0.0282400 0.0798747), wk = 0.0034130 k( 127) = ( 0.0407609 0.0235333 0.0665622), wk = 0.0034130 k( 128) = ( 0.0326087 0.0188266 0.0532498), wk = 0.0034130 k( 129) = ( 0.0244565 0.0141200 0.0399373), wk = 0.0034130 k( 130) = ( 0.0163043 0.0094133 0.0266249), wk = 0.0034130 k( 131) = ( 0.0081522 0.0047067 0.0133125), wk = 0.0034130 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 134) = ( 0.0131579 0.0075967 0.0053717), wk = 0.0034130 k( 135) = ( 0.0263158 0.0151934 0.0107434), wk = 0.0034130 k( 136) = ( 0.0394737 0.0227901 0.0161151), wk = 0.0034130 k( 137) = ( 0.0526316 0.0303869 0.0214868), wk = 0.0034130 k( 138) = ( 0.0657895 0.0379836 0.0268584), wk = 0.0034130 k( 139) = ( 0.0789474 0.0455803 0.0322301), wk = 0.0034130 k( 140) = ( 0.0921053 0.0531770 0.0376018), wk = 0.0034130 k( 141) = ( 0.1052632 0.0607737 0.0429735), wk = 0.0034130 k( 142) = ( 0.1184210 0.0683704 0.0483452), wk = 0.0034130 k( 143) = ( 0.1315790 0.0759671 0.0537169), wk = 0.0034130 k( 144) = ( 0.1447368 0.0835639 0.0590886), wk = 0.0034130 k( 145) = ( 0.1578947 0.0911606 0.0644603), wk = 0.0034130 k( 146) = ( 0.1710526 0.0987573 0.0698319), wk = 0.0034130 k( 147) = ( 0.1842105 0.1063540 0.0752036), wk = 0.0034130 k( 148) = ( 0.1973684 0.1139507 0.0805753), wk = 0.0034130 k( 149) = ( 0.2105263 0.1215474 0.0859470), wk = 0.0034130 k( 150) = ( 0.2236842 0.1291441 0.0913187), wk = 0.0034130 k( 151) = ( 0.2368421 0.1367409 0.0966904), wk = 0.0034130 k( 152) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0034130 k( 153) = ( 0.2631579 0.1519343 0.1074338), wk = 0.0034130 k( 154) = ( 0.2763158 0.1595310 0.1128054), wk = 0.0034130 k( 155) = ( 0.2894737 0.1671277 0.1181771), wk = 0.0034130 k( 156) = ( 0.3026316 0.1747244 0.1235488), wk = 0.0034130 k( 157) = ( 0.3157895 0.1823211 0.1289205), wk = 0.0034130 k( 158) = ( 0.3289474 0.1899179 0.1342922), wk = 0.0034130 k( 159) = ( 0.3421053 0.1975146 0.1396639), wk = 0.0034130 k( 160) = ( 0.3552632 0.2051113 0.1450356), wk = 0.0034130 k( 161) = ( 0.3684211 0.2127080 0.1504073), wk = 0.0034130 k( 162) = ( 0.3815789 0.2203047 0.1557790), wk = 0.0034130 k( 163) = ( 0.3947368 0.2279014 0.1611506), wk = 0.0034130 k( 164) = ( 0.4078947 0.2354981 0.1665223), wk = 0.0034130 k( 165) = ( 0.4210526 0.2430948 0.1718940), wk = 0.0034130 k( 166) = ( 0.4342105 0.2506916 0.1772657), wk = 0.0034130 k( 167) = ( 0.4473684 0.2582883 0.1826374), wk = 0.0034130 k( 168) = ( 0.4605263 0.2658850 0.1880091), wk = 0.0034130 k( 169) = ( 0.4736842 0.2734817 0.1933808), wk = 0.0034130 k( 170) = ( 0.4868421 0.2810784 0.1987525), wk = 0.0034130 k( 171) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034130 k( 172) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034130 k( 173) = ( 0.5046296 0.2753105 0.2116843), wk = 0.0034130 k( 174) = ( 0.5092593 0.2619460 0.2192445), wk = 0.0034130 k( 175) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0034130 k( 176) = ( 0.5185185 0.2352168 0.2343648), wk = 0.0034130 k( 177) = ( 0.5231482 0.2218522 0.2419249), wk = 0.0034130 k( 178) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0034130 k( 179) = ( 0.5324074 0.1951230 0.2570452), wk = 0.0034130 k( 180) = ( 0.5370370 0.1817584 0.2646054), wk = 0.0034130 k( 181) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0034130 k( 182) = ( 0.5462963 0.1550292 0.2797257), wk = 0.0034130 k( 183) = ( 0.5509259 0.1416646 0.2872858), wk = 0.0034130 k( 184) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0034130 k( 185) = ( 0.5601852 0.1149355 0.3024061), wk = 0.0034130 k( 186) = ( 0.5648148 0.1015709 0.3099663), wk = 0.0034130 k( 187) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0034130 k( 188) = ( 0.5740741 0.0748417 0.3250866), wk = 0.0034130 k( 189) = ( 0.5787037 0.0614771 0.3326468), wk = 0.0034130 k( 190) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0034130 k( 191) = ( 0.5879630 0.0347479 0.3477671), wk = 0.0034130 k( 192) = ( 0.5925926 0.0213833 0.3553272), wk = 0.0034130 k( 193) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0034130 k( 194) = ( 0.6018518 -0.0053458 0.3704475), wk = 0.0034130 k( 195) = ( 0.6064815 -0.0187104 0.3780077), wk = 0.0034130 k( 196) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0034130 k( 197) = ( 0.6157407 -0.0454396 0.3931280), wk = 0.0034130 k( 198) = ( 0.6203704 -0.0588042 0.4006881), wk = 0.0034130 k( 199) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034130 k( 200) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034130 k( 201) = ( 0.6171875 -0.0676582 0.4210060), wk = 0.0034130 k( 202) = ( 0.6093750 -0.0631477 0.4337638), wk = 0.0034130 k( 203) = ( 0.6015625 -0.0586371 0.4465216), wk = 0.0034130 k( 204) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0034130 k( 205) = ( 0.5859375 -0.0496160 0.4720371), wk = 0.0034130 k( 206) = ( 0.5781250 -0.0451055 0.4847948), wk = 0.0034130 k( 207) = ( 0.5703125 -0.0405949 0.4975526), wk = 0.0034130 k( 208) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0034130 k( 209) = ( 0.5546875 -0.0315738 0.5230681), wk = 0.0034130 k( 210) = ( 0.5468750 -0.0270633 0.5358259), wk = 0.0034130 k( 211) = ( 0.5390625 -0.0225527 0.5485836), wk = 0.0034130 k( 212) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0034130 k( 213) = ( 0.5234375 -0.0135316 0.5740992), wk = 0.0034130 k( 214) = ( 0.5156250 -0.0090211 0.5868569), wk = 0.0034130 k( 215) = ( 0.5078125 -0.0045105 0.5996147), wk = 0.0034130 k( 216) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034130 k( 217) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034130 k( 218) = ( 0.5000000 0.0093121 0.5992031), wk = 0.0034130 k( 219) = ( 0.5000000 0.0186242 0.5860338), wk = 0.0034130 k( 220) = ( 0.5000000 0.0279363 0.5728645), wk = 0.0034130 k( 221) = ( 0.5000000 0.0372484 0.5596952), wk = 0.0034130 k( 222) = ( 0.5000000 0.0465605 0.5465259), wk = 0.0034130 k( 223) = ( 0.5000000 0.0558726 0.5333566), wk = 0.0034130 k( 224) = ( 0.5000000 0.0651847 0.5201873), wk = 0.0034130 k( 225) = ( 0.5000000 0.0744968 0.5070180), wk = 0.0034130 k( 226) = ( 0.5000000 0.0838089 0.4938487), wk = 0.0034130 k( 227) = ( 0.5000000 0.0931210 0.4806794), wk = 0.0034130 k( 228) = ( 0.5000000 0.1024331 0.4675101), wk = 0.0034130 k( 229) = ( 0.5000000 0.1117452 0.4543408), wk = 0.0034130 k( 230) = ( 0.5000000 0.1210573 0.4411715), wk = 0.0034130 k( 231) = ( 0.5000000 0.1303694 0.4280022), wk = 0.0034130 k( 232) = ( 0.5000000 0.1396815 0.4148329), wk = 0.0034130 k( 233) = ( 0.5000000 0.1489936 0.4016636), wk = 0.0034130 k( 234) = ( 0.5000000 0.1583057 0.3884943), wk = 0.0034130 k( 235) = ( 0.5000000 0.1676178 0.3753250), wk = 0.0034130 k( 236) = ( 0.5000000 0.1769299 0.3621557), wk = 0.0034130 k( 237) = ( 0.5000000 0.1862420 0.3489864), wk = 0.0034130 k( 238) = ( 0.5000000 0.1955541 0.3358171), wk = 0.0034130 k( 239) = ( 0.5000000 0.2048662 0.3226479), wk = 0.0034130 k( 240) = ( 0.5000000 0.2141783 0.3094785), wk = 0.0034130 k( 241) = ( 0.5000000 0.2234904 0.2963092), wk = 0.0034130 k( 242) = ( 0.5000000 0.2328025 0.2831399), wk = 0.0034130 k( 243) = ( 0.5000000 0.2421146 0.2699706), wk = 0.0034130 k( 244) = ( 0.5000000 0.2514267 0.2568013), wk = 0.0034130 k( 245) = ( 0.5000000 0.2607388 0.2436320), wk = 0.0034130 k( 246) = ( 0.5000000 0.2700509 0.2304627), wk = 0.0034130 k( 247) = ( 0.5000000 0.2793630 0.2172935), wk = 0.0034130 k( 248) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034130 k( 249) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034130 k( 250) = ( 0.4953704 0.2860022 0.2192445), wk = 0.0034130 k( 251) = ( 0.4907407 0.2833293 0.2343648), wk = 0.0034130 k( 252) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0034130 k( 253) = ( 0.4814815 0.2779835 0.2646054), wk = 0.0034130 k( 254) = ( 0.4768519 0.2753105 0.2797257), wk = 0.0034130 k( 255) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0034130 k( 256) = ( 0.4675926 0.2699647 0.3099663), wk = 0.0034130 k( 257) = ( 0.4629630 0.2672918 0.3250866), wk = 0.0034130 k( 258) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0034130 k( 259) = ( 0.4537037 0.2619460 0.3553272), wk = 0.0034130 k( 260) = ( 0.4490741 0.2592730 0.3704475), wk = 0.0034130 k( 261) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0034130 k( 262) = ( 0.4398148 0.2539272 0.4006881), wk = 0.0034130 k( 263) = ( 0.4351852 0.2512543 0.4158084), wk = 0.0034130 k( 264) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0034130 k( 265) = ( 0.4259259 0.2459085 0.4460491), wk = 0.0034130 k( 266) = ( 0.4212963 0.2432355 0.4611694), wk = 0.0034130 k( 267) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0034130 k( 268) = ( 0.4120370 0.2378897 0.4914100), wk = 0.0034130 k( 269) = ( 0.4074074 0.2352168 0.5065303), wk = 0.0034130 k( 270) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0034130 k( 271) = ( 0.3981481 0.2298709 0.5367709), wk = 0.0034130 k( 272) = ( 0.3935185 0.2271980 0.5518912), wk = 0.0034130 k( 273) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0034130 k( 274) = ( 0.3842593 0.2218522 0.5821318), wk = 0.0034130 k( 275) = ( 0.3796296 0.2191793 0.5972521), wk = 0.0034130 k( 276) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034130 k( 277) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034130 k( 278) = ( 0.6171875 -0.0857004 0.4082483), wk = 0.0034130 k( 279) = ( 0.6093750 -0.0992321 0.4082483), wk = 0.0034130 k( 280) = ( 0.6015625 -0.1127637 0.4082483), wk = 0.0034130 k( 281) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0034130 k( 282) = ( 0.5859375 -0.1398270 0.4082483), wk = 0.0034130 k( 283) = ( 0.5781250 -0.1533587 0.4082483), wk = 0.0034130 k( 284) = ( 0.5703125 -0.1668903 0.4082483), wk = 0.0034130 k( 285) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0034130 k( 286) = ( 0.5546875 -0.1939536 0.4082483), wk = 0.0034130 k( 287) = ( 0.5468750 -0.2074853 0.4082483), wk = 0.0034130 k( 288) = ( 0.5390625 -0.2210169 0.4082483), wk = 0.0034130 k( 289) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0034130 k( 290) = ( 0.5234375 -0.2480802 0.4082483), wk = 0.0034130 k( 291) = ( 0.5156250 -0.2616118 0.4082483), wk = 0.0034130 k( 292) = ( 0.5078125 -0.2751435 0.4082483), wk = 0.0034130 k( 293) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034130 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 2) = ( 0.0113636 -0.0000000 0.0113636), wk = 0.0034130 k( 3) = ( 0.0227273 -0.0000000 0.0227273), wk = 0.0034130 k( 4) = ( 0.0340909 -0.0000000 0.0340909), wk = 0.0034130 k( 5) = ( 0.0454546 -0.0000000 0.0454546), wk = 0.0034130 k( 6) = ( 0.0568182 -0.0000000 0.0568182), wk = 0.0034130 k( 7) = ( 0.0681818 -0.0000000 0.0681818), wk = 0.0034130 k( 8) = ( 0.0795455 -0.0000000 0.0795455), wk = 0.0034130 k( 9) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0034130 k( 10) = ( 0.1022727 -0.0000000 0.1022727), wk = 0.0034130 k( 11) = ( 0.1136364 -0.0000000 0.1136364), wk = 0.0034130 k( 12) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0034130 k( 13) = ( 0.1363636 -0.0000000 0.1363636), wk = 0.0034130 k( 14) = ( 0.1477273 0.0000000 0.1477273), wk = 0.0034130 k( 15) = ( 0.1590909 -0.0000000 0.1590909), wk = 0.0034130 k( 16) = ( 0.1704546 -0.0000000 0.1704546), wk = 0.0034130 k( 17) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0034130 k( 18) = ( 0.1931818 -0.0000000 0.1931818), wk = 0.0034130 k( 19) = ( 0.2045454 -0.0000000 0.2045455), wk = 0.0034130 k( 20) = ( 0.2159091 -0.0000000 0.2159091), wk = 0.0034130 k( 21) = ( 0.2272727 -0.0000000 0.2272727), wk = 0.0034130 k( 22) = ( 0.2386364 -0.0000000 0.2386364), wk = 0.0034130 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0034130 k( 24) = ( 0.2613636 -0.0000000 0.2613636), wk = 0.0034130 k( 25) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0034130 k( 26) = ( 0.2840909 -0.0000000 0.2840909), wk = 0.0034130 k( 27) = ( 0.2954545 -0.0000000 0.2954545), wk = 0.0034130 k( 28) = ( 0.3068182 -0.0000000 0.3068182), wk = 0.0034130 k( 29) = ( 0.3181818 -0.0000000 0.3181818), wk = 0.0034130 k( 30) = ( 0.3295455 -0.0000000 0.3295455), wk = 0.0034130 k( 31) = ( 0.3409091 -0.0000000 0.3409091), wk = 0.0034130 k( 32) = ( 0.3522727 -0.0000000 0.3522727), wk = 0.0034130 k( 33) = ( 0.3636364 -0.0000000 0.3636364), wk = 0.0034130 k( 34) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0034130 k( 35) = ( 0.3863636 -0.0000000 0.3863636), wk = 0.0034130 k( 36) = ( 0.3977273 -0.0000000 0.3977273), wk = 0.0034130 k( 37) = ( 0.4090909 -0.0000000 0.4090909), wk = 0.0034130 k( 38) = ( 0.4204545 -0.0000000 0.4204546), wk = 0.0034130 k( 39) = ( 0.4318182 -0.0000000 0.4318182), wk = 0.0034130 k( 40) = ( 0.4431818 -0.0000000 0.4431818), wk = 0.0034130 k( 41) = ( 0.4545455 -0.0000000 0.4545455), wk = 0.0034130 k( 42) = ( 0.4659091 -0.0000000 0.4659091), wk = 0.0034130 k( 43) = ( 0.4772727 -0.0000000 0.4772727), wk = 0.0034130 k( 44) = ( 0.4886364 -0.0000000 0.4886364), wk = 0.0034130 k( 45) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034130 k( 46) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034130 k( 47) = ( 0.5000000 0.0113636 0.5113636), wk = 0.0034130 k( 48) = ( 0.5000000 0.0227273 0.5227273), wk = 0.0034130 k( 49) = ( 0.5000000 0.0340909 0.5340909), wk = 0.0034130 k( 50) = ( 0.5000000 0.0454545 0.5454545), wk = 0.0034130 k( 51) = ( 0.5000000 0.0568182 0.5568182), wk = 0.0034130 k( 52) = ( 0.5000000 0.0681818 0.5681818), wk = 0.0034130 k( 53) = ( 0.5000000 0.0795454 0.5795455), wk = 0.0034130 k( 54) = ( 0.5000000 0.0909091 0.5909091), wk = 0.0034130 k( 55) = ( 0.5000000 0.1022727 0.6022727), wk = 0.0034130 k( 56) = ( 0.5000000 0.1136364 0.6136364), wk = 0.0034130 k( 57) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0034130 k( 58) = ( 0.5000000 0.1363636 0.6363636), wk = 0.0034130 k( 59) = ( 0.5000000 0.1477273 0.6477273), wk = 0.0034130 k( 60) = ( 0.5000000 0.1590909 0.6590909), wk = 0.0034130 k( 61) = ( 0.5000000 0.1704545 0.6704545), wk = 0.0034130 k( 62) = ( 0.5000000 0.1818182 0.6818182), wk = 0.0034130 k( 63) = ( 0.5000000 0.1931818 0.6931818), wk = 0.0034130 k( 64) = ( 0.5000000 0.2045454 0.7045455), wk = 0.0034130 k( 65) = ( 0.5000000 0.2159091 0.7159091), wk = 0.0034130 k( 66) = ( 0.5000000 0.2272727 0.7272727), wk = 0.0034130 k( 67) = ( 0.5000000 0.2386364 0.7386364), wk = 0.0034130 k( 68) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034130 k( 69) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034130 k( 70) = ( 0.4921875 0.2578125 0.7500000), wk = 0.0034130 k( 71) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0034130 k( 72) = ( 0.4765625 0.2734375 0.7500000), wk = 0.0034130 k( 73) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0034130 k( 74) = ( 0.4609375 0.2890625 0.7500000), wk = 0.0034130 k( 75) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0034130 k( 76) = ( 0.4453125 0.3046875 0.7500000), wk = 0.0034130 k( 77) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0034130 k( 78) = ( 0.4296875 0.3203125 0.7500000), wk = 0.0034130 k( 79) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0034130 k( 80) = ( 0.4140625 0.3359375 0.7500000), wk = 0.0034130 k( 81) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0034130 k( 82) = ( 0.3984375 0.3515625 0.7500000), wk = 0.0034130 k( 83) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0034130 k( 84) = ( 0.3828125 0.3671875 0.7500000), wk = 0.0034130 k( 85) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034130 k( 86) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034130 k( 87) = ( 0.3668478 0.3668478 0.7336957), wk = 0.0034130 k( 88) = ( 0.3586956 0.3586956 0.7173913), wk = 0.0034130 k( 89) = ( 0.3505435 0.3505435 0.7010870), wk = 0.0034130 k( 90) = ( 0.3423913 0.3423913 0.6847826), wk = 0.0034130 k( 91) = ( 0.3342391 0.3342391 0.6684783), wk = 0.0034130 k( 92) = ( 0.3260870 0.3260870 0.6521739), wk = 0.0034130 k( 93) = ( 0.3179348 0.3179348 0.6358696), wk = 0.0034130 k( 94) = ( 0.3097826 0.3097826 0.6195652), wk = 0.0034130 k( 95) = ( 0.3016304 0.3016304 0.6032609), wk = 0.0034130 k( 96) = ( 0.2934783 0.2934783 0.5869565), wk = 0.0034130 k( 97) = ( 0.2853261 0.2853261 0.5706522), wk = 0.0034130 k( 98) = ( 0.2771739 0.2771739 0.5543478), wk = 0.0034130 k( 99) = ( 0.2690217 0.2690217 0.5380435), wk = 0.0034130 k( 100) = ( 0.2608696 0.2608696 0.5217391), wk = 0.0034130 k( 101) = ( 0.2527174 0.2527174 0.5054348), wk = 0.0034130 k( 102) = ( 0.2445652 0.2445652 0.4891304), wk = 0.0034130 k( 103) = ( 0.2364130 0.2364130 0.4728261), wk = 0.0034130 k( 104) = ( 0.2282609 0.2282609 0.4565217), wk = 0.0034130 k( 105) = ( 0.2201087 0.2201087 0.4402174), wk = 0.0034130 k( 106) = ( 0.2119565 0.2119565 0.4239130), wk = 0.0034130 k( 107) = ( 0.2038043 0.2038043 0.4076087), wk = 0.0034130 k( 108) = ( 0.1956522 0.1956522 0.3913044), wk = 0.0034130 k( 109) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0034130 k( 110) = ( 0.1793478 0.1793478 0.3586957), wk = 0.0034130 k( 111) = ( 0.1711957 0.1711957 0.3423913), wk = 0.0034130 k( 112) = ( 0.1630435 0.1630435 0.3260870), wk = 0.0034130 k( 113) = ( 0.1548913 0.1548913 0.3097826), wk = 0.0034130 k( 114) = ( 0.1467391 0.1467391 0.2934783), wk = 0.0034130 k( 115) = ( 0.1385870 0.1385870 0.2771739), wk = 0.0034130 k( 116) = ( 0.1304348 0.1304348 0.2608696), wk = 0.0034130 k( 117) = ( 0.1222826 0.1222826 0.2445652), wk = 0.0034130 k( 118) = ( 0.1141304 0.1141304 0.2282609), wk = 0.0034130 k( 119) = ( 0.1059783 0.1059783 0.2119565), wk = 0.0034130 k( 120) = ( 0.0978261 0.0978261 0.1956522), wk = 0.0034130 k( 121) = ( 0.0896739 0.0896739 0.1793478), wk = 0.0034130 k( 122) = ( 0.0815217 0.0815217 0.1630435), wk = 0.0034130 k( 123) = ( 0.0733696 0.0733696 0.1467391), wk = 0.0034130 k( 124) = ( 0.0652174 0.0652174 0.1304348), wk = 0.0034130 k( 125) = ( 0.0570652 0.0570652 0.1141304), wk = 0.0034130 k( 126) = ( 0.0489130 0.0489130 0.0978261), wk = 0.0034130 k( 127) = ( 0.0407609 0.0407609 0.0815217), wk = 0.0034130 k( 128) = ( 0.0326087 0.0326087 0.0652174), wk = 0.0034130 k( 129) = ( 0.0244565 0.0244565 0.0489130), wk = 0.0034130 k( 130) = ( 0.0163043 0.0163043 0.0326087), wk = 0.0034130 k( 131) = ( 0.0081522 0.0081522 0.0163043), wk = 0.0034130 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 134) = ( 0.0131579 0.0131579 0.0131579), wk = 0.0034130 k( 135) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0034130 k( 136) = ( 0.0394737 0.0394737 0.0394737), wk = 0.0034130 k( 137) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0034130 k( 138) = ( 0.0657895 0.0657895 0.0657895), wk = 0.0034130 k( 139) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0034130 k( 140) = ( 0.0921053 0.0921053 0.0921053), wk = 0.0034130 k( 141) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0034130 k( 142) = ( 0.1184210 0.1184210 0.1184211), wk = 0.0034130 k( 143) = ( 0.1315790 0.1315790 0.1315790), wk = 0.0034130 k( 144) = ( 0.1447368 0.1447368 0.1447368), wk = 0.0034130 k( 145) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0034130 k( 146) = ( 0.1710526 0.1710526 0.1710526), wk = 0.0034130 k( 147) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0034130 k( 148) = ( 0.1973684 0.1973684 0.1973684), wk = 0.0034130 k( 149) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0034130 k( 150) = ( 0.2236842 0.2236842 0.2236842), wk = 0.0034130 k( 151) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0034130 k( 152) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034130 k( 153) = ( 0.2631579 0.2631579 0.2631579), wk = 0.0034130 k( 154) = ( 0.2763158 0.2763158 0.2763158), wk = 0.0034130 k( 155) = ( 0.2894737 0.2894737 0.2894737), wk = 0.0034130 k( 156) = ( 0.3026316 0.3026316 0.3026316), wk = 0.0034130 k( 157) = ( 0.3157895 0.3157895 0.3157895), wk = 0.0034130 k( 158) = ( 0.3289474 0.3289474 0.3289474), wk = 0.0034130 k( 159) = ( 0.3421053 0.3421053 0.3421053), wk = 0.0034130 k( 160) = ( 0.3552632 0.3552632 0.3552632), wk = 0.0034130 k( 161) = ( 0.3684211 0.3684210 0.3684211), wk = 0.0034130 k( 162) = ( 0.3815789 0.3815789 0.3815790), wk = 0.0034130 k( 163) = ( 0.3947368 0.3947368 0.3947368), wk = 0.0034130 k( 164) = ( 0.4078947 0.4078947 0.4078947), wk = 0.0034130 k( 165) = ( 0.4210526 0.4210526 0.4210526), wk = 0.0034130 k( 166) = ( 0.4342105 0.4342105 0.4342105), wk = 0.0034130 k( 167) = ( 0.4473684 0.4473684 0.4473684), wk = 0.0034130 k( 168) = ( 0.4605263 0.4605263 0.4605263), wk = 0.0034130 k( 169) = ( 0.4736842 0.4736842 0.4736842), wk = 0.0034130 k( 170) = ( 0.4868421 0.4868421 0.4868421), wk = 0.0034130 k( 171) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034130 k( 172) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034130 k( 173) = ( 0.5046296 0.4907407 0.5046296), wk = 0.0034130 k( 174) = ( 0.5092593 0.4814815 0.5092593), wk = 0.0034130 k( 175) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0034130 k( 176) = ( 0.5185185 0.4629630 0.5185185), wk = 0.0034130 k( 177) = ( 0.5231482 0.4537037 0.5231482), wk = 0.0034130 k( 178) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0034130 k( 179) = ( 0.5324074 0.4351852 0.5324074), wk = 0.0034130 k( 180) = ( 0.5370370 0.4259259 0.5370370), wk = 0.0034130 k( 181) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0034130 k( 182) = ( 0.5462963 0.4074074 0.5462963), wk = 0.0034130 k( 183) = ( 0.5509259 0.3981481 0.5509259), wk = 0.0034130 k( 184) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0034130 k( 185) = ( 0.5601852 0.3796296 0.5601852), wk = 0.0034130 k( 186) = ( 0.5648148 0.3703704 0.5648148), wk = 0.0034130 k( 187) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0034130 k( 188) = ( 0.5740741 0.3518518 0.5740741), wk = 0.0034130 k( 189) = ( 0.5787037 0.3425926 0.5787037), wk = 0.0034130 k( 190) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0034130 k( 191) = ( 0.5879630 0.3240741 0.5879630), wk = 0.0034130 k( 192) = ( 0.5925926 0.3148148 0.5925926), wk = 0.0034130 k( 193) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0034130 k( 194) = ( 0.6018518 0.2962963 0.6018519), wk = 0.0034130 k( 195) = ( 0.6064815 0.2870370 0.6064815), wk = 0.0034130 k( 196) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0034130 k( 197) = ( 0.6157407 0.2685185 0.6157407), wk = 0.0034130 k( 198) = ( 0.6203704 0.2592593 0.6203704), wk = 0.0034130 k( 199) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034130 k( 200) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034130 k( 201) = ( 0.6171875 0.2500000 0.6328125), wk = 0.0034130 k( 202) = ( 0.6093750 0.2500000 0.6406250), wk = 0.0034130 k( 203) = ( 0.6015625 0.2500000 0.6484375), wk = 0.0034130 k( 204) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0034130 k( 205) = ( 0.5859375 0.2500000 0.6640625), wk = 0.0034130 k( 206) = ( 0.5781250 0.2500000 0.6718750), wk = 0.0034130 k( 207) = ( 0.5703125 0.2500000 0.6796875), wk = 0.0034130 k( 208) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0034130 k( 209) = ( 0.5546875 0.2500000 0.6953125), wk = 0.0034130 k( 210) = ( 0.5468750 0.2500000 0.7031250), wk = 0.0034130 k( 211) = ( 0.5390625 0.2500000 0.7109375), wk = 0.0034130 k( 212) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0034130 k( 213) = ( 0.5234375 0.2500000 0.7265625), wk = 0.0034130 k( 214) = ( 0.5156250 0.2500000 0.7343750), wk = 0.0034130 k( 215) = ( 0.5078125 0.2500000 0.7421875), wk = 0.0034130 k( 216) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034130 k( 217) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034130 k( 218) = ( 0.5000000 0.2580645 0.7419355), wk = 0.0034130 k( 219) = ( 0.5000000 0.2661290 0.7338710), wk = 0.0034130 k( 220) = ( 0.5000000 0.2741936 0.7258064), wk = 0.0034130 k( 221) = ( 0.5000000 0.2822581 0.7177419), wk = 0.0034130 k( 222) = ( 0.5000000 0.2903226 0.7096774), wk = 0.0034130 k( 223) = ( 0.5000000 0.2983871 0.7016129), wk = 0.0034130 k( 224) = ( 0.5000000 0.3064516 0.6935484), wk = 0.0034130 k( 225) = ( 0.5000000 0.3145161 0.6854839), wk = 0.0034130 k( 226) = ( 0.5000000 0.3225807 0.6774194), wk = 0.0034130 k( 227) = ( 0.5000000 0.3306452 0.6693548), wk = 0.0034130 k( 228) = ( 0.5000000 0.3387097 0.6612903), wk = 0.0034130 k( 229) = ( 0.5000000 0.3467742 0.6532258), wk = 0.0034130 k( 230) = ( 0.5000000 0.3548387 0.6451613), wk = 0.0034130 k( 231) = ( 0.5000000 0.3629032 0.6370968), wk = 0.0034130 k( 232) = ( 0.5000000 0.3709677 0.6290323), wk = 0.0034130 k( 233) = ( 0.5000000 0.3790323 0.6209677), wk = 0.0034130 k( 234) = ( 0.5000000 0.3870968 0.6129032), wk = 0.0034130 k( 235) = ( 0.5000000 0.3951613 0.6048387), wk = 0.0034130 k( 236) = ( 0.5000000 0.4032258 0.5967742), wk = 0.0034130 k( 237) = ( 0.5000000 0.4112903 0.5887097), wk = 0.0034130 k( 238) = ( 0.5000000 0.4193548 0.5806452), wk = 0.0034130 k( 239) = ( 0.5000000 0.4274193 0.5725807), wk = 0.0034130 k( 240) = ( 0.5000000 0.4354839 0.5645161), wk = 0.0034130 k( 241) = ( 0.5000000 0.4435484 0.5564516), wk = 0.0034130 k( 242) = ( 0.5000000 0.4516129 0.5483871), wk = 0.0034130 k( 243) = ( 0.5000000 0.4596774 0.5403226), wk = 0.0034130 k( 244) = ( 0.5000000 0.4677419 0.5322581), wk = 0.0034130 k( 245) = ( 0.5000000 0.4758064 0.5241936), wk = 0.0034130 k( 246) = ( 0.5000000 0.4838710 0.5161290), wk = 0.0034130 k( 247) = ( 0.5000000 0.4919355 0.5080645), wk = 0.0034130 k( 248) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034130 k( 249) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034130 k( 250) = ( 0.4953704 0.4953704 0.5092593), wk = 0.0034130 k( 251) = ( 0.4907407 0.4907407 0.5185185), wk = 0.0034130 k( 252) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0034130 k( 253) = ( 0.4814815 0.4814815 0.5370370), wk = 0.0034130 k( 254) = ( 0.4768519 0.4768518 0.5462963), wk = 0.0034130 k( 255) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0034130 k( 256) = ( 0.4675926 0.4675926 0.5648148), wk = 0.0034130 k( 257) = ( 0.4629630 0.4629630 0.5740741), wk = 0.0034130 k( 258) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0034130 k( 259) = ( 0.4537037 0.4537037 0.5925926), wk = 0.0034130 k( 260) = ( 0.4490741 0.4490741 0.6018518), wk = 0.0034130 k( 261) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0034130 k( 262) = ( 0.4398148 0.4398148 0.6203704), wk = 0.0034130 k( 263) = ( 0.4351852 0.4351852 0.6296296), wk = 0.0034130 k( 264) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0034130 k( 265) = ( 0.4259259 0.4259259 0.6481482), wk = 0.0034130 k( 266) = ( 0.4212963 0.4212963 0.6574074), wk = 0.0034130 k( 267) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0034130 k( 268) = ( 0.4120370 0.4120370 0.6759259), wk = 0.0034130 k( 269) = ( 0.4074074 0.4074074 0.6851852), wk = 0.0034130 k( 270) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0034130 k( 271) = ( 0.3981481 0.3981481 0.7037037), wk = 0.0034130 k( 272) = ( 0.3935185 0.3935185 0.7129630), wk = 0.0034130 k( 273) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0034130 k( 274) = ( 0.3842593 0.3842593 0.7314815), wk = 0.0034130 k( 275) = ( 0.3796296 0.3796296 0.7407407), wk = 0.0034130 k( 276) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034130 k( 277) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034130 k( 278) = ( 0.6171875 0.2343750 0.6171875), wk = 0.0034130 k( 279) = ( 0.6093750 0.2187500 0.6093750), wk = 0.0034130 k( 280) = ( 0.6015625 0.2031250 0.6015625), wk = 0.0034130 k( 281) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0034130 k( 282) = ( 0.5859375 0.1718750 0.5859375), wk = 0.0034130 k( 283) = ( 0.5781250 0.1562500 0.5781250), wk = 0.0034130 k( 284) = ( 0.5703125 0.1406250 0.5703125), wk = 0.0034130 k( 285) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0034130 k( 286) = ( 0.5546875 0.1093750 0.5546875), wk = 0.0034130 k( 287) = ( 0.5468750 0.0937500 0.5468750), wk = 0.0034130 k( 288) = ( 0.5390625 0.0781250 0.5390625), wk = 0.0034130 k( 289) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0034130 k( 290) = ( 0.5234375 0.0468750 0.5234375), wk = 0.0034130 k( 291) = ( 0.5156250 0.0312500 0.5156250), wk = 0.0034130 k( 292) = ( 0.5078125 0.0156250 0.5078125), wk = 0.0034130 k( 293) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034130 Dense grid: 63375 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 47591 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 330, 48) NL pseudopotentials 0.26 Mb ( 165, 104) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1763) G-vector shells 0.00 Mb ( 471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.97 Mb ( 330, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.15 Mb ( 104, 2, 48) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./NaClO4.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 4.1 secs Computing kpt #: 4 total cpu time spent up to now is 5.2 secs Computing kpt #: 5 total cpu time spent up to now is 6.1 secs Computing kpt #: 6 total cpu time spent up to now is 7.1 secs Computing kpt #: 7 total cpu time spent up to now is 8.0 secs Computing kpt #: 8 total cpu time spent up to now is 9.1 secs Computing kpt #: 9 total cpu time spent up to now is 10.1 secs Computing kpt #: 10 total cpu time spent up to now is 11.0 secs Computing kpt #: 11 total cpu time spent up to now is 11.9 secs Computing kpt #: 12 total cpu time spent up to now is 12.7 secs Computing kpt #: 13 total cpu time spent up to now is 13.6 secs Computing kpt #: 14 total cpu time spent up to now is 14.6 secs Computing kpt #: 15 total cpu time spent up to now is 15.6 secs Computing kpt #: 16 total cpu time spent up to now is 16.6 secs Computing kpt #: 17 total cpu time spent up to now is 17.7 secs Computing kpt #: 18 total cpu time spent up to now is 18.7 secs Computing kpt #: 19 total cpu time spent up to now is 19.6 secs Computing kpt #: 20 total cpu time spent up to now is 20.6 secs Computing kpt #: 21 total cpu time spent up to now is 21.6 secs Computing kpt #: 22 total cpu time spent up to now is 22.6 secs Computing kpt #: 23 total cpu time spent up to now is 23.5 secs Computing kpt #: 24 total cpu time spent up to now is 24.5 secs Computing kpt #: 25 total cpu time spent up to now is 25.5 secs Computing kpt #: 26 total cpu time spent up to now is 26.5 secs Computing kpt #: 27 total cpu time spent up to now is 27.4 secs Computing kpt #: 28 total cpu time spent up to now is 28.3 secs Computing kpt #: 29 total cpu time spent up to now is 29.3 secs Computing kpt #: 30 total cpu time spent up to now is 30.2 secs Computing kpt #: 31 total cpu time spent up to now is 31.2 secs Computing kpt #: 32 total cpu time spent up to now is 32.2 secs Computing kpt #: 33 total cpu time spent up to now is 33.1 secs Computing kpt #: 34 total cpu time spent up to now is 34.0 secs Computing kpt #: 35 total cpu time spent up to now is 34.7 secs Computing kpt #: 36 total cpu time spent up to now is 35.4 secs Computing kpt #: 37 total cpu time spent up to now is 36.0 secs Computing kpt #: 38 total cpu time spent up to now is 36.6 secs Computing kpt #: 39 total cpu time spent up to now is 37.2 secs Computing kpt #: 40 total cpu time spent up to now is 37.8 secs Computing kpt #: 41 total cpu time spent up to now is 38.4 secs Computing kpt #: 42 total cpu time spent up to now is 39.0 secs Computing kpt #: 43 total cpu time spent up to now is 39.6 secs Computing kpt #: 44 total cpu time spent up to now is 40.2 secs Computing kpt #: 45 total cpu time spent up to now is 40.8 secs Computing kpt #: 46 total cpu time spent up to now is 41.4 secs Computing kpt #: 47 total cpu time spent up to now is 42.0 secs Computing kpt #: 48 total cpu time spent up to now is 42.6 secs Computing kpt #: 49 total cpu time spent up to now is 43.2 secs Computing kpt #: 50 total cpu time spent up to now is 43.8 secs Computing kpt #: 51 total cpu time spent up to now is 44.4 secs Computing kpt #: 52 total cpu time spent up to now is 45.0 secs Computing kpt #: 53 total cpu time spent up to now is 45.6 secs Computing kpt #: 54 total cpu time spent up to now is 46.3 secs Computing kpt #: 55 total cpu time spent up to now is 46.9 secs Computing kpt #: 56 total cpu time spent up to now is 47.5 secs Computing kpt #: 57 total cpu time spent up to now is 48.0 secs Computing kpt #: 58 total cpu time spent up to now is 48.7 secs Computing kpt #: 59 total cpu time spent up to now is 49.3 secs Computing kpt #: 60 total cpu time spent up to now is 49.8 secs Computing kpt #: 61 total cpu time spent up to now is 50.5 secs Computing kpt #: 62 total cpu time spent up to now is 51.0 secs Computing kpt #: 63 total cpu time spent up to now is 51.6 secs Computing kpt #: 64 total cpu time spent up to now is 52.2 secs Computing kpt #: 65 total cpu time spent up to now is 52.8 secs Computing kpt #: 66 total cpu time spent up to now is 53.4 secs Computing kpt #: 67 total cpu time spent up to now is 54.0 secs Computing kpt #: 68 total cpu time spent up to now is 54.6 secs Computing kpt #: 69 total cpu time spent up to now is 55.2 secs Computing kpt #: 70 total cpu time spent up to now is 55.8 secs Computing kpt #: 71 total cpu time spent up to now is 56.4 secs Computing kpt #: 72 total cpu time spent up to now is 57.0 secs Computing kpt #: 73 total cpu time spent up to now is 57.6 secs Computing kpt #: 74 total cpu time spent up to now is 58.2 secs Computing kpt #: 75 total cpu time spent up to now is 58.8 secs Computing kpt #: 76 total cpu time spent up to now is 59.5 secs Computing kpt #: 77 total cpu time spent up to now is 60.1 secs Computing kpt #: 78 total cpu time spent up to now is 60.7 secs Computing kpt #: 79 total cpu time spent up to now is 61.3 secs Computing kpt #: 80 total cpu time spent up to now is 61.9 secs Computing kpt #: 81 total cpu time spent up to now is 62.5 secs Computing kpt #: 82 total cpu time spent up to now is 63.1 secs Computing kpt #: 83 total cpu time spent up to now is 63.7 secs Computing kpt #: 84 total cpu time spent up to now is 64.3 secs Computing kpt #: 85 total cpu time spent up to now is 64.9 secs Computing kpt #: 86 total cpu time spent up to now is 65.5 secs Computing kpt #: 87 total cpu time spent up to now is 66.1 secs Computing kpt #: 88 total cpu time spent up to now is 66.7 secs Computing kpt #: 89 total cpu time spent up to now is 67.2 secs Computing kpt #: 90 total cpu time spent up to now is 68.1 secs Computing kpt #: 91 total cpu time spent up to now is 68.9 secs Computing kpt #: 92 total cpu time spent up to now is 69.6 secs Computing kpt #: 93 total cpu time spent up to now is 70.2 secs Computing kpt #: 94 total cpu time spent up to now is 70.8 secs Computing kpt #: 95 total cpu time spent up to now is 71.5 secs Computing kpt #: 96 total cpu time spent up to now is 72.1 secs Computing kpt #: 97 total cpu time spent up to now is 72.8 secs Computing kpt #: 98 total cpu time spent up to now is 73.5 secs Computing kpt #: 99 total cpu time spent up to now is 74.1 secs Computing kpt #: 100 total cpu time spent up to now is 74.9 secs Computing kpt #: 101 total cpu time spent up to now is 75.5 secs Computing kpt #: 102 total cpu time spent up to now is 76.1 secs Computing kpt #: 103 total cpu time spent up to now is 77.1 secs Computing kpt #: 104 total cpu time spent up to now is 78.0 secs Computing kpt #: 105 total cpu time spent up to now is 78.9 secs Computing kpt #: 106 total cpu time spent up to now is 79.9 secs Computing kpt #: 107 total cpu time spent up to now is 80.8 secs Computing kpt #: 108 total cpu time spent up to now is 81.7 secs Computing kpt #: 109 total cpu time spent up to now is 82.6 secs Computing kpt #: 110 total cpu time spent up to now is 83.6 secs Computing kpt #: 111 total cpu time spent up to now is 84.5 secs Computing kpt #: 112 total cpu time spent up to now is 85.4 secs Computing kpt #: 113 total cpu time spent up to now is 86.3 secs Computing kpt #: 114 total cpu time spent up to now is 87.3 secs Computing kpt #: 115 total cpu time spent up to now is 88.4 secs Computing kpt #: 116 total cpu time spent up to now is 89.3 secs Computing kpt #: 117 total cpu time spent up to now is 90.2 secs Computing kpt #: 118 total cpu time spent up to now is 91.2 secs Computing kpt #: 119 total cpu time spent up to now is 92.1 secs Computing kpt #: 120 total cpu time spent up to now is 93.0 secs Computing kpt #: 121 total cpu time spent up to now is 93.9 secs Computing kpt #: 122 total cpu time spent up to now is 94.8 secs Computing kpt #: 123 total cpu time spent up to now is 95.8 secs Computing kpt #: 124 total cpu time spent up to now is 96.8 secs Computing kpt #: 125 total cpu time spent up to now is 97.7 secs Computing kpt #: 126 total cpu time spent up to now is 98.7 secs Computing kpt #: 127 total cpu time spent up to now is 99.7 secs Computing kpt #: 128 total cpu time spent up to now is 100.9 secs Computing kpt #: 129 total cpu time spent up to now is 101.8 secs Computing kpt #: 130 total cpu time spent up to now is 102.8 secs Computing kpt #: 131 total cpu time spent up to now is 103.5 secs Computing kpt #: 132 total cpu time spent up to now is 104.1 secs Computing kpt #: 133 total cpu time spent up to now is 104.8 secs Computing kpt #: 134 total cpu time spent up to now is 105.5 secs Computing kpt #: 135 total cpu time spent up to now is 106.4 secs Computing kpt #: 136 total cpu time spent up to now is 107.4 secs Computing kpt #: 137 total cpu time spent up to now is 108.3 secs Computing kpt #: 138 total cpu time spent up to now is 109.4 secs Computing kpt #: 139 total cpu time spent up to now is 110.4 secs Computing kpt #: 140 total cpu time spent up to now is 111.4 secs Computing kpt #: 141 total cpu time spent up to now is 112.5 secs Computing kpt #: 142 total cpu time spent up to now is 113.5 secs Computing kpt #: 143 total cpu time spent up to now is 114.6 secs Computing kpt #: 144 total cpu time spent up to now is 115.6 secs Computing kpt #: 145 total cpu time spent up to now is 116.5 secs Computing kpt #: 146 total cpu time spent up to now is 117.6 secs Computing kpt #: 147 total cpu time spent up to now is 118.6 secs Computing kpt #: 148 total cpu time spent up to now is 119.5 secs Computing kpt #: 149 total cpu time spent up to now is 120.5 secs Computing kpt #: 150 total cpu time spent up to now is 121.4 secs Computing kpt #: 151 total cpu time spent up to now is 122.3 secs Computing kpt #: 152 total cpu time spent up to now is 123.2 secs Computing kpt #: 153 total cpu time spent up to now is 124.2 secs Computing kpt #: 154 total cpu time spent up to now is 125.1 secs Computing kpt #: 155 total cpu time spent up to now is 126.1 secs Computing kpt #: 156 total cpu time spent up to now is 127.0 secs Computing kpt #: 157 total cpu time spent up to now is 128.0 secs Computing kpt #: 158 total cpu time spent up to now is 129.0 secs Computing kpt #: 159 total cpu time spent up to now is 130.0 secs Computing kpt #: 160 total cpu time spent up to now is 131.0 secs Computing kpt #: 161 total cpu time spent up to now is 131.9 secs Computing kpt #: 162 total cpu time spent up to now is 132.8 secs Computing kpt #: 163 total cpu time spent up to now is 133.4 secs Computing kpt #: 164 total cpu time spent up to now is 134.1 secs Computing kpt #: 165 total cpu time spent up to now is 134.7 secs Computing kpt #: 166 total cpu time spent up to now is 135.3 secs Computing kpt #: 167 total cpu time spent up to now is 136.0 secs Computing kpt #: 168 total cpu time spent up to now is 136.6 secs Computing kpt #: 169 total cpu time spent up to now is 137.2 secs Computing kpt #: 170 total cpu time spent up to now is 137.8 secs Computing kpt #: 171 total cpu time spent up to now is 138.5 secs Computing kpt #: 172 total cpu time spent up to now is 139.1 secs Computing kpt #: 173 total cpu time spent up to now is 139.7 secs Computing kpt #: 174 total cpu time spent up to now is 140.3 secs Computing kpt #: 175 total cpu time spent up to now is 140.9 secs Computing kpt #: 176 total cpu time spent up to now is 141.6 secs Computing kpt #: 177 total cpu time spent up to now is 142.3 secs Computing kpt #: 178 total cpu time spent up to now is 142.9 secs Computing kpt #: 179 total cpu time spent up to now is 143.5 secs Computing kpt #: 180 total cpu time spent up to now is 144.2 secs Computing kpt #: 181 total cpu time spent up to now is 144.9 secs Computing kpt #: 182 total cpu time spent up to now is 145.5 secs Computing kpt #: 183 total cpu time spent up to now is 146.1 secs Computing kpt #: 184 total cpu time spent up to now is 146.8 secs Computing kpt #: 185 total cpu time spent up to now is 147.5 secs Computing kpt #: 186 total cpu time spent up to now is 148.1 secs Computing kpt #: 187 total cpu time spent up to now is 148.7 secs Computing kpt #: 188 total cpu time spent up to now is 149.3 secs Computing kpt #: 189 total cpu time spent up to now is 149.9 secs Computing kpt #: 190 total cpu time spent up to now is 150.5 secs Computing kpt #: 191 total cpu time spent up to now is 151.1 secs Computing kpt #: 192 total cpu time spent up to now is 151.8 secs Computing kpt #: 193 total cpu time spent up to now is 152.4 secs Computing kpt #: 194 total cpu time spent up to now is 153.0 secs Computing kpt #: 195 total cpu time spent up to now is 153.6 secs Computing kpt #: 196 total cpu time spent up to now is 154.2 secs Computing kpt #: 197 total cpu time spent up to now is 154.8 secs Computing kpt #: 198 total cpu time spent up to now is 155.5 secs Computing kpt #: 199 total cpu time spent up to now is 156.1 secs Computing kpt #: 200 total cpu time spent up to now is 156.7 secs Computing kpt #: 201 total cpu time spent up to now is 157.3 secs Computing kpt #: 202 total cpu time spent up to now is 157.9 secs Computing kpt #: 203 total cpu time spent up to now is 158.5 secs Computing kpt #: 204 total cpu time spent up to now is 159.1 secs Computing kpt #: 205 total cpu time spent up to now is 159.7 secs Computing kpt #: 206 total cpu time spent up to now is 160.3 secs Computing kpt #: 207 total cpu time spent up to now is 160.9 secs Computing kpt #: 208 total cpu time spent up to now is 161.5 secs Computing kpt #: 209 total cpu time spent up to now is 162.1 secs Computing kpt #: 210 total cpu time spent up to now is 162.7 secs Computing kpt #: 211 total cpu time spent up to now is 163.3 secs Computing kpt #: 212 total cpu time spent up to now is 163.9 secs Computing kpt #: 213 total cpu time spent up to now is 164.5 secs Computing kpt #: 214 total cpu time spent up to now is 165.1 secs Computing kpt #: 215 total cpu time spent up to now is 165.7 secs Computing kpt #: 216 total cpu time spent up to now is 166.3 secs Computing kpt #: 217 total cpu time spent up to now is 166.9 secs Computing kpt #: 218 total cpu time spent up to now is 167.5 secs Computing kpt #: 219 total cpu time spent up to now is 168.1 secs Computing kpt #: 220 total cpu time spent up to now is 168.7 secs Computing kpt #: 221 total cpu time spent up to now is 169.3 secs Computing kpt #: 222 total cpu time spent up to now is 169.9 secs Computing kpt #: 223 total cpu time spent up to now is 170.6 secs Computing kpt #: 224 total cpu time spent up to now is 171.2 secs Computing kpt #: 225 total cpu time spent up to now is 171.8 secs Computing kpt #: 226 total cpu time spent up to now is 172.4 secs Computing kpt #: 227 total cpu time spent up to now is 173.0 secs Computing kpt #: 228 total cpu time spent up to now is 173.7 secs Computing kpt #: 229 total cpu time spent up to now is 174.3 secs Computing kpt #: 230 total cpu time spent up to now is 174.9 secs Computing kpt #: 231 total cpu time spent up to now is 175.5 secs Computing kpt #: 232 total cpu time spent up to now is 176.1 secs Computing kpt #: 233 total cpu time spent up to now is 176.8 secs Computing kpt #: 234 total cpu time spent up to now is 177.4 secs Computing kpt #: 235 total cpu time spent up to now is 178.1 secs Computing kpt #: 236 total cpu time spent up to now is 178.7 secs Computing kpt #: 237 total cpu time spent up to now is 179.4 secs Computing kpt #: 238 total cpu time spent up to now is 180.0 secs Computing kpt #: 239 total cpu time spent up to now is 180.6 secs Computing kpt #: 240 total cpu time spent up to now is 181.3 secs Computing kpt #: 241 total cpu time spent up to now is 181.9 secs Computing kpt #: 242 total cpu time spent up to now is 182.5 secs Computing kpt #: 243 total cpu time spent up to now is 183.1 secs Computing kpt #: 244 total cpu time spent up to now is 183.7 secs Computing kpt #: 245 total cpu time spent up to now is 184.3 secs Computing kpt #: 246 total cpu time spent up to now is 184.9 secs Computing kpt #: 247 total cpu time spent up to now is 185.5 secs Computing kpt #: 248 total cpu time spent up to now is 186.1 secs Computing kpt #: 249 total cpu time spent up to now is 186.7 secs Computing kpt #: 250 total cpu time spent up to now is 187.3 secs Computing kpt #: 251 total cpu time spent up to now is 187.9 secs Computing kpt #: 252 total cpu time spent up to now is 188.5 secs Computing kpt #: 253 total cpu time spent up to now is 189.1 secs Computing kpt #: 254 total cpu time spent up to now is 189.7 secs Computing kpt #: 255 total cpu time spent up to now is 190.4 secs Computing kpt #: 256 total cpu time spent up to now is 191.0 secs Computing kpt #: 257 total cpu time spent up to now is 191.7 secs Computing kpt #: 258 total cpu time spent up to now is 192.3 secs Computing kpt #: 259 total cpu time spent up to now is 192.9 secs Computing kpt #: 260 total cpu time spent up to now is 193.6 secs Computing kpt #: 261 total cpu time spent up to now is 194.2 secs Computing kpt #: 262 total cpu time spent up to now is 194.8 secs Computing kpt #: 263 total cpu time spent up to now is 195.5 secs Computing kpt #: 264 total cpu time spent up to now is 196.1 secs Computing kpt #: 265 total cpu time spent up to now is 196.7 secs Computing kpt #: 266 total cpu time spent up to now is 197.3 secs Computing kpt #: 267 total cpu time spent up to now is 198.0 secs Computing kpt #: 268 total cpu time spent up to now is 198.6 secs Computing kpt #: 269 total cpu time spent up to now is 199.2 secs Computing kpt #: 270 total cpu time spent up to now is 199.9 secs Computing kpt #: 271 total cpu time spent up to now is 200.5 secs Computing kpt #: 272 total cpu time spent up to now is 201.1 secs Computing kpt #: 273 total cpu time spent up to now is 201.7 secs Computing kpt #: 274 total cpu time spent up to now is 202.3 secs Computing kpt #: 275 total cpu time spent up to now is 202.9 secs Computing kpt #: 276 total cpu time spent up to now is 203.5 secs Computing kpt #: 277 total cpu time spent up to now is 204.2 secs Computing kpt #: 278 total cpu time spent up to now is 204.8 secs Computing kpt #: 279 total cpu time spent up to now is 205.5 secs Computing kpt #: 280 total cpu time spent up to now is 206.1 secs Computing kpt #: 281 total cpu time spent up to now is 206.7 secs Computing kpt #: 282 total cpu time spent up to now is 207.3 secs Computing kpt #: 283 total cpu time spent up to now is 207.9 secs Computing kpt #: 284 total cpu time spent up to now is 208.5 secs Computing kpt #: 285 total cpu time spent up to now is 209.1 secs Computing kpt #: 286 total cpu time spent up to now is 209.7 secs Computing kpt #: 287 total cpu time spent up to now is 210.3 secs Computing kpt #: 288 total cpu time spent up to now is 210.9 secs Computing kpt #: 289 total cpu time spent up to now is 211.5 secs Computing kpt #: 290 total cpu time spent up to now is 212.1 secs Computing kpt #: 291 total cpu time spent up to now is 212.7 secs Computing kpt #: 292 total cpu time spent up to now is 213.3 secs Computing kpt #: 293 total cpu time spent up to now is 213.9 secs ethr = 2.50E-08, avg # of iterations = 20.7 total cpu time spent up to now is 213.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6279 -22.6279 -20.9100 -20.9100 -20.7309 -20.7309 -20.7309 -20.7309 -17.1127 -17.1127 -17.0911 -17.0911 -17.0911 -17.0911 -10.7196 -10.7196 -5.6694 -5.6694 -5.6177 -5.6177 -5.6177 -5.6177 -1.3468 -1.3468 -1.3468 -1.3468 -0.3529 -0.3529 -0.3188 -0.3188 -0.3188 -0.3188 1.3046 1.3046 1.3243 1.3243 1.3244 1.3244 3.6903 3.6903 6.0557 6.0557 6.2065 6.2065 6.2735 6.2735 k = 0.0114-0.0066 0.0093 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6278 -22.6278 -20.9100 -20.9100 -20.7309 -20.7309 -20.7309 -20.7309 -17.1129 -17.1129 -17.0915 -17.0915 -17.0911 -17.0911 -10.7183 -10.7183 -5.6693 -5.6693 -5.6181 -5.6181 -5.6172 -5.6172 -1.3472 -1.3472 -1.3462 -1.3462 -0.3542 -0.3542 -0.3207 -0.3207 -0.3195 -0.3195 1.3036 1.3036 1.3233 1.3233 1.3235 1.3235 3.6933 3.6933 6.0572 6.0572 6.2079 6.2079 6.2746 6.2750 k = 0.0227-0.0131 0.0186 ( 5965 PWs) bands (ev): -48.8896 -48.8896 -22.6276 -22.6276 -20.9100 -20.9100 -20.7309 -20.7309 -20.7309 -20.7309 -17.1135 -17.1135 -17.0924 -17.0924 -17.0912 -17.0912 -10.7142 -10.7142 -5.6693 -5.6693 -5.6191 -5.6191 -5.6155 -5.6155 -1.3482 -1.3482 -1.3444 -1.3444 -0.3584 -0.3584 -0.3260 -0.3260 -0.3217 -0.3217 1.3008 1.3008 1.3203 1.3204 1.3207 1.3208 3.7021 3.7021 6.0616 6.0616 6.2120 6.2120 6.2775 6.2775 k = 0.0341-0.0197 0.0278 ( 5965 PWs) bands (ev): -48.8896 -48.8896 -22.6271 -22.6271 -20.9100 -20.9100 -20.7310 -20.7310 -20.7309 -20.7309 -17.1146 -17.1146 -17.0940 -17.0940 -17.0914 -17.0914 -10.7075 -10.7075 -5.6695 -5.6695 -5.6205 -5.6205 -5.6128 -5.6128 -1.3498 -1.3498 -1.3414 -1.3414 -0.3660 -0.3660 -0.3338 -0.3338 -0.3253 -0.3253 1.2960 1.2960 1.3155 1.3155 1.3161 1.3161 3.7166 3.7166 6.0688 6.0688 6.2188 6.2188 6.2826 6.2826 k = 0.0455-0.0262 0.0371 ( 5969 PWs) bands (ev): -48.8896 -48.8896 -22.6265 -22.6265 -20.9100 -20.9100 -20.7310 -20.7310 -20.7309 -20.7309 -17.1163 -17.1163 -17.0959 -17.0959 -17.0916 -17.0916 -10.6982 -10.6982 -5.6707 -5.6707 -5.6217 -5.6217 -5.6090 -5.6090 -1.3521 -1.3521 -1.3372 -1.3372 -0.3783 -0.3783 -0.3430 -0.3430 -0.3303 -0.3303 1.2895 1.2895 1.3088 1.3088 1.3097 1.3097 3.7368 3.7368 6.0785 6.0785 6.2282 6.2282 6.2902 6.2905 k = 0.0568-0.0328 0.0464 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6258 -22.6258 -20.9100 -20.9100 -20.7310 -20.7310 -20.7308 -20.7308 -17.1188 -17.1188 -17.0980 -17.0980 -17.0918 -17.0918 -10.6862 -10.6862 -5.6736 -5.6736 -5.6217 -5.6217 -5.6042 -5.6042 -1.3550 -1.3550 -1.3318 -1.3318 -0.3960 -0.3960 -0.3525 -0.3525 -0.3368 -0.3368 1.2812 1.2812 1.3003 1.3003 1.3015 1.3015 3.7623 3.7623 6.0906 6.0906 6.2402 6.2402 6.3000 6.3000 k = 0.0682-0.0394 0.0557 ( 5953 PWs) bands (ev): -48.8896 -48.8896 -22.6248 -22.6248 -20.9100 -20.9100 -20.7310 -20.7310 -20.7308 -20.7308 -17.1223 -17.1223 -17.1000 -17.1000 -17.0922 -17.0922 -10.6716 -10.6716 -5.6790 -5.6789 -5.6200 -5.6200 -5.5983 -5.5983 -1.3585 -1.3585 -1.3252 -1.3252 -0.4188 -0.4188 -0.3624 -0.3624 -0.3447 -0.3447 1.2712 1.2712 1.2902 1.2902 1.2916 1.2916 3.7929 3.7929 6.1045 6.1045 6.2549 6.2549 6.3128 6.3131 k = 0.0795-0.0459 0.0649 ( 5958 PWs) bands (ev): -48.8896 -48.8896 -22.6237 -22.6237 -20.9100 -20.9100 -20.7310 -20.7310 -20.7308 -20.7308 -17.1271 -17.1271 -17.1018 -17.1018 -17.0925 -17.0925 -10.6545 -10.6545 -5.6870 -5.6870 -5.6163 -5.6163 -5.5914 -5.5914 -1.3627 -1.3627 -1.3175 -1.3175 -0.4461 -0.4461 -0.3729 -0.3729 -0.3540 -0.3540 1.2596 1.2596 1.2785 1.2785 1.2801 1.2801 3.8283 3.8283 6.1197 6.1197 6.2724 6.2724 6.3285 6.3285 k = 0.0909-0.0525 0.0742 ( 5958 PWs) bands (ev): -48.8896 -48.8896 -22.6225 -22.6225 -20.9099 -20.9099 -20.7310 -20.7310 -20.7307 -20.7307 -17.1329 -17.1329 -17.1034 -17.1034 -17.0930 -17.0930 -10.6350 -10.6350 -5.6976 -5.6976 -5.6107 -5.6107 -5.5834 -5.5834 -1.3674 -1.3674 -1.3085 -1.3085 -0.4773 -0.4773 -0.3845 -0.3844 -0.3648 -0.3648 1.2465 1.2465 1.2654 1.2654 1.2669 1.2670 3.8682 3.8682 6.1355 6.1355 6.2931 6.2932 6.3473 6.3473 k = 0.1023-0.0590 0.0835 ( 5962 PWs) bands (ev): -48.8896 -48.8896 -22.6211 -22.6211 -20.9099 -20.9099 -20.7310 -20.7310 -20.7307 -20.7307 -17.1399 -17.1399 -17.1047 -17.1047 -17.0934 -17.0934 -10.6130 -10.6130 -5.7105 -5.7105 -5.6035 -5.6035 -5.5746 -5.5746 -1.3728 -1.3728 -1.2985 -1.2985 -0.5119 -0.5119 -0.3972 -0.3972 -0.3771 -0.3771 1.2321 1.2321 1.2509 1.2509 1.2524 1.2524 3.9122 3.9122 6.1513 6.1513 6.3175 6.3176 6.3692 6.3694 k = 0.1136-0.0656 0.0928 ( 5962 PWs) bands (ev): -48.8896 -48.8896 -22.6196 -22.6196 -20.9099 -20.9099 -20.7311 -20.7311 -20.7307 -20.7307 -17.1478 -17.1478 -17.1058 -17.1058 -17.0940 -17.0940 -10.5888 -10.5888 -5.7255 -5.7255 -5.5949 -5.5949 -5.5647 -5.5647 -1.3787 -1.3787 -1.2873 -1.2873 -0.5493 -0.5493 -0.4111 -0.4111 -0.3908 -0.3908 1.2164 1.2164 1.2351 1.2351 1.2367 1.2368 3.9598 3.9598 6.1665 6.1665 6.3460 6.3460 6.3941 6.3944 k = 0.1250-0.0722 0.1021 ( 5962 PWs) bands (ev): -48.8896 -48.8896 -22.6179 -22.6179 -20.9099 -20.9099 -20.7311 -20.7311 -20.7306 -20.7306 -17.1565 -17.1565 -17.1068 -17.1068 -17.0945 -17.0945 -10.5623 -10.5623 -5.7424 -5.7424 -5.5851 -5.5851 -5.5539 -5.5539 -1.3852 -1.3852 -1.2749 -1.2749 -0.5891 -0.5891 -0.4264 -0.4264 -0.4060 -0.4060 1.1996 1.1996 1.2178 1.2179 1.2203 1.2203 4.0108 4.0108 6.1807 6.1807 6.3787 6.3787 6.4218 6.4219 k = 0.1364-0.0787 0.1113 ( 5970 PWs) bands (ev): -48.8896 -48.8896 -22.6161 -22.6161 -20.9099 -20.9099 -20.7311 -20.7311 -20.7306 -20.7306 -17.1660 -17.1660 -17.1078 -17.1078 -17.0951 -17.0951 -10.5336 -10.5336 -5.7612 -5.7612 -5.5742 -5.5742 -5.5423 -5.5423 -1.3923 -1.3923 -1.2615 -1.2615 -0.6310 -0.6310 -0.4430 -0.4430 -0.4225 -0.4225 1.1816 1.1816 1.1994 1.1994 1.2032 1.2032 4.0648 4.0648 6.1940 6.1940 6.4155 6.4155 6.4523 6.4523 k = 0.1477-0.0853 0.1206 ( 5970 PWs) bands (ev): -48.8896 -48.8896 -22.6141 -22.6141 -20.9099 -20.9099 -20.7312 -20.7312 -20.7306 -20.7306 -17.1762 -17.1762 -17.1087 -17.1087 -17.0958 -17.0958 -10.5029 -10.5029 -5.7816 -5.7816 -5.5624 -5.5624 -5.5299 -5.5299 -1.3998 -1.3998 -1.2470 -1.2470 -0.6745 -0.6745 -0.4609 -0.4609 -0.4405 -0.4405 1.1624 1.1624 1.1802 1.1802 1.1856 1.1856 4.1213 4.1213 6.2062 6.2062 6.4558 6.4558 6.4860 6.4860 k = 0.1591-0.0919 0.1299 ( 5974 PWs) bands (ev): -48.8896 -48.8896 -22.6121 -22.6121 -20.9100 -20.9100 -20.7312 -20.7312 -20.7306 -20.7306 -17.1869 -17.1869 -17.1096 -17.1096 -17.0965 -17.0965 -10.4702 -10.4702 -5.8037 -5.8037 -5.5496 -5.5496 -5.5166 -5.5166 -1.4078 -1.4078 -1.2314 -1.2314 -0.7194 -0.7194 -0.4801 -0.4801 -0.4598 -0.4598 1.1418 1.1418 1.1605 1.1605 1.1676 1.1676 4.1801 4.1801 6.2176 6.2176 6.4977 6.4977 6.5242 6.5242 k = 0.1705-0.0984 0.1392 ( 5962 PWs) bands (ev): -48.8896 -48.8896 -22.6099 -22.6099 -20.9099 -20.9099 -20.7312 -20.7312 -20.7305 -20.7305 -17.1981 -17.1981 -17.1104 -17.1104 -17.0972 -17.0972 -10.4357 -10.4357 -5.8273 -5.8273 -5.5361 -5.5361 -5.5026 -5.5026 -1.4163 -1.4163 -1.2148 -1.2148 -0.7651 -0.7651 -0.5006 -0.5006 -0.4804 -0.4804 1.1196 1.1196 1.1409 1.1409 1.1495 1.1495 4.2407 4.2407 6.2282 6.2282 6.5386 6.5386 6.5692 6.5692 k = 0.1818-0.1050 0.1485 ( 5962 PWs) bands (ev): -48.8896 -48.8896 -22.6077 -22.6077 -20.9099 -20.9099 -20.7312 -20.7312 -20.7305 -20.7305 -17.2097 -17.2097 -17.1113 -17.1113 -17.0979 -17.0979 -10.3995 -10.3995 -5.8524 -5.8524 -5.5218 -5.5218 -5.4879 -5.4879 -1.4252 -1.4252 -1.1972 -1.1972 -0.8115 -0.8115 -0.5222 -0.5222 -0.5023 -0.5023 1.0958 1.0958 1.1216 1.1216 1.1312 1.1312 4.3029 4.3029 6.2382 6.2382 6.5778 6.5778 6.6197 6.6197 k = 0.1932-0.1115 0.1577 ( 5958 PWs) bands (ev): -48.8896 -48.8896 -22.6053 -22.6053 -20.9099 -20.9099 -20.7313 -20.7313 -20.7305 -20.7305 -17.2217 -17.2217 -17.1122 -17.1122 -17.0987 -17.0987 -10.3617 -10.3617 -5.8789 -5.8789 -5.5068 -5.5068 -5.4726 -5.4726 -1.4344 -1.4344 -1.1786 -1.1786 -0.8582 -0.8582 -0.5451 -0.5451 -0.5253 -0.5253 1.0704 1.0704 1.1028 1.1028 1.1131 1.1131 4.3663 4.3663 6.2477 6.2477 6.6165 6.6165 6.6580 6.6580 k = 0.2045-0.1181 0.1670 ( 5958 PWs) bands (ev): -48.8896 -48.8896 -22.6029 -22.6029 -20.9100 -20.9100 -20.7313 -20.7313 -20.7305 -20.7305 -17.2339 -17.2339 -17.1131 -17.1131 -17.0995 -17.0995 -10.3224 -10.3224 -5.9068 -5.9068 -5.4913 -5.4913 -5.4567 -5.4567 -1.4440 -1.4440 -1.1591 -1.1591 -0.9050 -0.9050 -0.5690 -0.5690 -0.5495 -0.5495 1.0436 1.0436 1.0844 1.0844 1.0951 1.0951 4.4307 4.4307 6.2566 6.2566 6.6553 6.6553 6.6963 6.6963 k = 0.2159-0.1247 0.1763 ( 5966 PWs) bands (ev): -48.8896 -48.8896 -22.6005 -22.6005 -20.9100 -20.9100 -20.7314 -20.7314 -20.7306 -20.7306 -17.2463 -17.2463 -17.1140 -17.1140 -17.1003 -17.1003 -10.2819 -10.2819 -5.9359 -5.9359 -5.4752 -5.4752 -5.4404 -5.4404 -1.4539 -1.4539 -1.1387 -1.1387 -0.9515 -0.9515 -0.5940 -0.5940 -0.5747 -0.5747 1.0156 1.0156 1.0665 1.0665 1.0774 1.0774 4.4957 4.4957 6.2651 6.2651 6.6944 6.6944 6.7352 6.7352 k = 0.2273-0.1312 0.1856 ( 5958 PWs) bands (ev): -48.8896 -48.8896 -22.5979 -22.5979 -20.9100 -20.9100 -20.7314 -20.7314 -20.7306 -20.7306 -17.2589 -17.2589 -17.1148 -17.1148 -17.1011 -17.1011 -10.2401 -10.2401 -5.9661 -5.9661 -5.4587 -5.4587 -5.4236 -5.4236 -1.4640 -1.4640 -1.1174 -1.1174 -0.9975 -0.9975 -0.6198 -0.6198 -0.6008 -0.6008 0.9865 0.9865 1.0491 1.0491 1.0602 1.0602 4.5611 4.5611 6.2731 6.2731 6.7338 6.7338 6.7744 6.7744 k = 0.2386-0.1378 0.1948 ( 5970 PWs) bands (ev): -48.8896 -48.8896 -22.5954 -22.5954 -20.9101 -20.9101 -20.7315 -20.7315 -20.7307 -20.7307 -17.2715 -17.2715 -17.1157 -17.1157 -17.1019 -17.1019 -10.1974 -10.1974 -5.9975 -5.9975 -5.4419 -5.4419 -5.4064 -5.4064 -1.4743 -1.4743 -1.0953 -1.0953 -1.0428 -1.0428 -0.6463 -0.6463 -0.6277 -0.6277 0.9564 0.9564 1.0324 1.0324 1.0434 1.0434 4.6266 4.6266 6.2806 6.2806 6.7732 6.7732 6.8137 6.8137 k = 0.2500-0.1443 0.2041 ( 5982 PWs) bands (ev): -48.8896 -48.8896 -22.5928 -22.5928 -20.9102 -20.9102 -20.7315 -20.7315 -20.7308 -20.7308 -17.2841 -17.2841 -17.1166 -17.1166 -17.1028 -17.1028 -10.1539 -10.1539 -6.0298 -6.0298 -5.4247 -5.4247 -5.3890 -5.3890 -1.4848 -1.4848 -1.0873 -1.0873 -1.0725 -1.0725 -0.6736 -0.6736 -0.6552 -0.6552 0.9255 0.9255 1.0163 1.0163 1.0273 1.0273 4.6919 4.6919 6.2876 6.2876 6.8125 6.8125 6.8529 6.8529 k = 0.2614-0.1509 0.2134 ( 5974 PWs) bands (ev): -48.8896 -48.8896 -22.5902 -22.5902 -20.9102 -20.9102 -20.7315 -20.7315 -20.7309 -20.7309 -17.2966 -17.2966 -17.1175 -17.1175 -17.1036 -17.1036 -10.1097 -10.1097 -6.0629 -6.0629 -5.4074 -5.4074 -5.3713 -5.3713 -1.4954 -1.4954 -1.1306 -1.1306 -1.0490 -1.0490 -0.7013 -0.7013 -0.6832 -0.6832 0.8939 0.8939 1.0010 1.0010 1.0118 1.0118 4.7569 4.7569 6.2941 6.2941 6.8515 6.8515 6.8920 6.8920 k = 0.2727-0.1575 0.2227 ( 5966 PWs) bands (ev): -48.8896 -48.8896 -22.5876 -22.5876 -20.9103 -20.9103 -20.7315 -20.7315 -20.7310 -20.7310 -17.3090 -17.3090 -17.1183 -17.1183 -17.1044 -17.1044 -10.0651 -10.0651 -6.0967 -6.0967 -5.3899 -5.3899 -5.3536 -5.3536 -1.5060 -1.5060 -1.1727 -1.1727 -1.0248 -1.0248 -0.7293 -0.7293 -0.7116 -0.7116 0.8618 0.8618 0.9864 0.9864 0.9970 0.9970 4.8214 4.8214 6.2999 6.2999 6.8901 6.8901 6.9306 6.9306 k = 0.2841-0.1640 0.2320 ( 5966 PWs) bands (ev): -48.8896 -48.8896 -22.5850 -22.5850 -20.9103 -20.9103 -20.7316 -20.7316 -20.7311 -20.7311 -17.3212 -17.3212 -17.1192 -17.1192 -17.1052 -17.1052 -10.0201 -10.0201 -6.1311 -6.1311 -5.3724 -5.3724 -5.3358 -5.3358 -1.5166 -1.5166 -1.2135 -1.2135 -1.0001 -1.0001 -0.7576 -0.7576 -0.7401 -0.7401 0.8291 0.8291 0.9725 0.9725 0.9829 0.9829 4.8851 4.8851 6.3050 6.3051 6.9282 6.9282 6.9685 6.9685 k = 0.2955-0.1706 0.2412 ( 5966 PWs) bands (ev): -48.8896 -48.8896 -22.5824 -22.5824 -20.9104 -20.9104 -20.7316 -20.7316 -20.7312 -20.7312 -17.3332 -17.3332 -17.1200 -17.1200 -17.1060 -17.1060 -9.9752 -9.9752 -6.1658 -6.1658 -5.3549 -5.3549 -5.3181 -5.3181 -1.5271 -1.5271 -1.2526 -1.2526 -0.9749 -0.9749 -0.7858 -0.7858 -0.7686 -0.7686 0.7961 0.7961 0.9594 0.9594 0.9696 0.9696 4.9477 4.9477 6.3095 6.3095 6.9654 6.9654 7.0057 7.0057 k = 0.3068-0.1771 0.2505 ( 5974 PWs) bands (ev): -48.8896 -48.8896 -22.5799 -22.5799 -20.9105 -20.9105 -20.7317 -20.7317 -20.7314 -20.7314 -17.3448 -17.3448 -17.1208 -17.1208 -17.1068 -17.1068 -9.9303 -9.9303 -6.2008 -6.2008 -5.3376 -5.3376 -5.3006 -5.3006 -1.5376 -1.5376 -1.2901 -1.2901 -0.9494 -0.9494 -0.8139 -0.8139 -0.7970 -0.7970 0.7629 0.7629 0.9471 0.9471 0.9571 0.9571 5.0092 5.0092 6.3131 6.3131 7.0016 7.0016 7.0420 7.0420 k = 0.3182-0.1837 0.2598 ( 5958 PWs) bands (ev): -48.8896 -48.8896 -22.5774 -22.5774 -20.9106 -20.9106 -20.7316 -20.7316 -20.7315 -20.7315 -17.3561 -17.3561 -17.1216 -17.1216 -17.1076 -17.1076 -9.8859 -9.8859 -6.2359 -6.2359 -5.3206 -5.3206 -5.2833 -5.2833 -1.5478 -1.5478 -1.3258 -1.3258 -0.9235 -0.9235 -0.8416 -0.8416 -0.8250 -0.8250 0.7296 0.7296 0.9356 0.9356 0.9454 0.9454 5.0693 5.0693 6.3160 6.3160 7.0368 7.0368 7.0771 7.0771 k = 0.3295-0.1903 0.2691 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5750 -22.5750 -20.9106 -20.9106 -20.7317 -20.7317 -20.7316 -20.7316 -17.3669 -17.3669 -17.1223 -17.1223 -17.1083 -17.1083 -9.8421 -9.8421 -6.2707 -6.2707 -5.3039 -5.3039 -5.2663 -5.2663 -1.5577 -1.5577 -1.3597 -1.3597 -0.8976 -0.8976 -0.8688 -0.8688 -0.8525 -0.8525 0.6964 0.6964 0.9250 0.9250 0.9345 0.9345 5.1279 5.1279 6.3180 6.3180 7.0707 7.0707 7.1110 7.1110 k = 0.3409-0.1968 0.2784 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5726 -22.5726 -20.9107 -20.9107 -20.7317 -20.7317 -20.7317 -20.7317 -17.3773 -17.3773 -17.1230 -17.1230 -17.1090 -17.1090 -9.7991 -9.7991 -6.3052 -6.3052 -5.2877 -5.2877 -5.2499 -5.2499 -1.5673 -1.5673 -1.3916 -1.3916 -0.8956 -0.8956 -0.8794 -0.8794 -0.8712 -0.8712 0.6634 0.6634 0.9151 0.9151 0.9243 0.9243 5.1846 5.1846 6.3191 6.3191 7.1031 7.1031 7.1434 7.1434 k = 0.3523-0.2034 0.2876 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5704 -22.5704 -20.9108 -20.9108 -20.7319 -20.7319 -20.7317 -20.7317 -17.3871 -17.3871 -17.1237 -17.1237 -17.1097 -17.1097 -9.7573 -9.7573 -6.3390 -6.3390 -5.2721 -5.2721 -5.2340 -5.2340 -1.5765 -1.5765 -1.4217 -1.4217 -0.9212 -0.9212 -0.9052 -0.9052 -0.8454 -0.8454 0.6309 0.6309 0.9059 0.9059 0.9150 0.9150 5.2393 5.2393 6.3193 6.3193 7.1340 7.1340 7.1743 7.1743 k = 0.3636-0.2099 0.2969 ( 5966 PWs) bands (ev): -48.8896 -48.8896 -22.5683 -22.5683 -20.9109 -20.9109 -20.7321 -20.7321 -20.7318 -20.7318 -17.3964 -17.3964 -17.1244 -17.1244 -17.1103 -17.1103 -9.7169 -9.7169 -6.3720 -6.3720 -5.2571 -5.2571 -5.2188 -5.2188 -1.5853 -1.5853 -1.4496 -1.4496 -0.9459 -0.9459 -0.9301 -0.9301 -0.8198 -0.8198 0.5990 0.5990 0.8975 0.8975 0.9063 0.9063 5.2918 5.2918 6.3186 6.3186 7.1631 7.1631 7.2034 7.2034 k = 0.3750-0.2165 0.3062 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5663 -22.5663 -20.9110 -20.9110 -20.7322 -20.7322 -20.7318 -20.7318 -17.4051 -17.4051 -17.1250 -17.1250 -17.1109 -17.1109 -9.6782 -9.6782 -6.4037 -6.4037 -5.2428 -5.2428 -5.2043 -5.2043 -1.5935 -1.5935 -1.4755 -1.4755 -0.9692 -0.9692 -0.9536 -0.9536 -0.7947 -0.7947 0.5680 0.5680 0.8900 0.8900 0.8985 0.8985 5.3419 5.3419 6.3171 6.3171 7.1905 7.1905 7.2307 7.2307 k = 0.3864-0.2231 0.3155 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5644 -22.5644 -20.9111 -20.9111 -20.7323 -20.7323 -20.7318 -20.7318 -17.4132 -17.4132 -17.1256 -17.1256 -17.1115 -17.1115 -9.6415 -9.6415 -6.4341 -6.4341 -5.2294 -5.2294 -5.1907 -5.1907 -1.6012 -1.6012 -1.4993 -1.4993 -0.9912 -0.9912 -0.9758 -0.9758 -0.7702 -0.7702 0.5380 0.5380 0.8831 0.8831 0.8915 0.8915 5.3893 5.3893 6.3147 6.3147 7.2158 7.2158 7.2561 7.2561 k = 0.3977-0.2296 0.3247 ( 5930 PWs) bands (ev): -48.8896 -48.8896 -22.5627 -22.5627 -20.9111 -20.9111 -20.7324 -20.7324 -20.7318 -20.7318 -17.4206 -17.4206 -17.1261 -17.1261 -17.1120 -17.1120 -9.6071 -9.6071 -6.4627 -6.4627 -5.2170 -5.2170 -5.1780 -5.1780 -1.6083 -1.6083 -1.5210 -1.5210 -1.0117 -1.0117 -0.9963 -0.9963 -0.7466 -0.7466 0.5095 0.5095 0.8770 0.8770 0.8851 0.8851 5.4337 5.4337 6.3116 6.3116 7.2392 7.2392 7.2794 7.2794 k = 0.4091-0.2362 0.3340 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5611 -22.5611 -20.9112 -20.9112 -20.7326 -20.7326 -20.7319 -20.7319 -17.4273 -17.4273 -17.1266 -17.1266 -17.1125 -17.1125 -9.5753 -9.5753 -6.4894 -6.4894 -5.2056 -5.2056 -5.1665 -5.1665 -1.6147 -1.6147 -1.5405 -1.5405 -1.0304 -1.0304 -1.0152 -1.0152 -0.7243 -0.7243 0.4826 0.4826 0.8715 0.8715 0.8795 0.8795 5.4748 5.4748 6.3078 6.3078 7.2603 7.2603 7.3005 7.3005 k = 0.4205-0.2427 0.3433 ( 5934 PWs) bands (ev): -48.8896 -48.8896 -22.5597 -22.5597 -20.9113 -20.9113 -20.7327 -20.7327 -20.7319 -20.7319 -17.4333 -17.4333 -17.1270 -17.1270 -17.1129 -17.1129 -9.5464 -9.5464 -6.5137 -6.5137 -5.1953 -5.1953 -5.1560 -5.1560 -1.6202 -1.6202 -1.5580 -1.5580 -1.0473 -1.0473 -1.0321 -1.0321 -0.7034 -0.7034 0.4577 0.4577 0.8668 0.8668 0.8746 0.8746 5.5124 5.5124 6.3036 6.3036 7.2792 7.2792 7.3194 7.3194 k = 0.4318-0.2493 0.3526 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5584 -22.5584 -20.9114 -20.9114 -20.7329 -20.7329 -20.7319 -20.7319 -17.4385 -17.4385 -17.1274 -17.1274 -17.1133 -17.1133 -9.5206 -9.5206 -6.5355 -6.5355 -5.1862 -5.1862 -5.1468 -5.1468 -1.6250 -1.6250 -1.5733 -1.5733 -1.0622 -1.0622 -1.0471 -1.0471 -0.6844 -0.6844 0.4350 0.4350 0.8627 0.8627 0.8703 0.8703 5.5461 5.5461 6.2991 6.2991 7.2957 7.2957 7.3359 7.3359 k = 0.4432-0.2559 0.3619 ( 5950 PWs) bands (ev): -48.8896 -48.8896 -22.5574 -22.5574 -20.9114 -20.9114 -20.7330 -20.7330 -20.7320 -20.7320 -17.4430 -17.4430 -17.1277 -17.1277 -17.1136 -17.1136 -9.4983 -9.4983 -6.5545 -6.5545 -5.1784 -5.1784 -5.1388 -5.1388 -1.6289 -1.6289 -1.5864 -1.5864 -1.0751 -1.0751 -1.0600 -1.0600 -0.6675 -0.6675 0.4151 0.4151 0.8592 0.8592 0.8668 0.8668 5.5755 5.5755 6.2947 6.2947 7.3098 7.3098 7.3500 7.3500 k = 0.4545-0.2624 0.3711 ( 5938 PWs) bands (ev): -48.8896 -48.8896 -22.5565 -22.5565 -20.9114 -20.9114 -20.7330 -20.7330 -20.7320 -20.7320 -17.4467 -17.4467 -17.1279 -17.1279 -17.1138 -17.1138 -9.4796 -9.4796 -6.5704 -6.5704 -5.1719 -5.1719 -5.1323 -5.1323 -1.6318 -1.6318 -1.5975 -1.5975 -1.0857 -1.0857 -1.0707 -1.0707 -0.6531 -0.6531 0.3981 0.3981 0.8565 0.8565 0.8639 0.8639 5.6004 5.6004 6.2904 6.2904 7.3215 7.3215 7.3617 7.3617 k = 0.4659-0.2690 0.3804 ( 5938 PWs) bands (ev): -48.8896 -48.8896 -22.5558 -22.5558 -20.9115 -20.9115 -20.7331 -20.7331 -20.7320 -20.7320 -17.4495 -17.4495 -17.1282 -17.1282 -17.1140 -17.1140 -9.4649 -9.4649 -6.5830 -6.5830 -5.1668 -5.1668 -5.1271 -5.1271 -1.6338 -1.6338 -1.6063 -1.6063 -1.0941 -1.0941 -1.0791 -1.0791 -0.6414 -0.6414 0.3845 0.3845 0.8543 0.8543 0.8616 0.8616 5.6201 5.6201 6.2867 6.2867 7.3306 7.3306 7.3708 7.3708 k = 0.4773-0.2756 0.3897 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5553 -22.5553 -20.9115 -20.9115 -20.7332 -20.7332 -20.7320 -20.7320 -17.4516 -17.4516 -17.1283 -17.1283 -17.1142 -17.1142 -9.4542 -9.4542 -6.5921 -6.5921 -5.1631 -5.1631 -5.1234 -5.1234 -1.6349 -1.6349 -1.6130 -1.6130 -1.1001 -1.1001 -1.0851 -1.0851 -0.6329 -0.6329 0.3746 0.3746 0.8527 0.8527 0.8600 0.8600 5.6346 5.6346 6.2839 6.2839 7.3371 7.3371 7.3773 7.3773 k = 0.4886-0.2821 0.3990 ( 5954 PWs) bands (ev): -48.8896 -48.8896 -22.5550 -22.5550 -20.9116 -20.9116 -20.7332 -20.7332 -20.7320 -20.7320 -17.4528 -17.4528 -17.1284 -17.1284 -17.1143 -17.1143 -9.4478 -9.4478 -6.5976 -6.5976 -5.1609 -5.1609 -5.1211 -5.1211 -1.6354 -1.6354 -1.6173 -1.6173 -1.1037 -1.1037 -1.0888 -1.0888 -0.6277 -0.6277 0.3685 0.3685 0.8518 0.8518 0.8590 0.8590 5.6433 5.6433 6.2820 6.2820 7.3410 7.3410 7.3812 7.3812 k = 0.5000-0.2887 0.4082 ( 5962 PWs) bands (ev): -48.8896 -48.8896 -22.5549 -22.5549 -20.9116 -20.9116 -20.7333 -20.7333 -20.7320 -20.7320 -17.4532 -17.4532 -17.1284 -17.1284 -17.1143 -17.1143 -9.4456 -9.4456 -6.5995 -6.5995 -5.1602 -5.1602 -5.1204 -5.1204 -1.6355 -1.6355 -1.6188 -1.6188 -1.1049 -1.1049 -1.0900 -1.0900 -0.6260 -0.6260 0.3664 0.3664 0.8515 0.8515 0.8587 0.8587 5.6463 5.6463 6.2814 6.2814 7.3423 7.3423 7.3825 7.3825 k = 0.5000-0.2887 0.4082 ( 5962 PWs) bands (ev): -48.8896 -48.8896 -22.5549 -22.5549 -20.9116 -20.9116 -20.7333 -20.7333 -20.7320 -20.7320 -17.4532 -17.4532 -17.1284 -17.1284 -17.1143 -17.1143 -9.4456 -9.4456 -6.5995 -6.5995 -5.1602 -5.1602 -5.1204 -5.1204 -1.6355 -1.6355 -1.6188 -1.6188 -1.1049 -1.1049 -1.0900 -1.0900 -0.6260 -0.6260 0.3664 0.3664 0.8515 0.8515 0.8587 0.8587 5.6463 5.6463 6.2814 6.2814 7.3423 7.3423 7.3825 7.3825 k = 0.5000-0.2756 0.4175 ( 5954 PWs) bands (ev): -48.8896 -48.8896 -22.5549 -22.5549 -20.9116 -20.9115 -20.7333 -20.7332 -20.7320 -20.7320 -17.4537 -17.4528 -17.1290 -17.1279 -17.1143 -17.1143 -9.4456 -9.4456 -6.6005 -6.5982 -5.1617 -5.1591 -5.1206 -5.1205 -1.6348 -1.6343 -1.6201 -1.6199 -1.1050 -1.1040 -1.0897 -1.0894 -0.6251 -0.6248 0.3664 0.3667 0.8502 0.8509 0.8576 0.8579 5.6462 5.6466 6.2817 6.2836 7.3411 7.3423 7.3818 7.3820 k = 0.5000-0.2624 0.4268 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5549 -22.5549 -20.9116 -20.9115 -20.7333 -20.7332 -20.7320 -20.7320 -17.4541 -17.4523 -17.1295 -17.1274 -17.1143 -17.1143 -9.4456 -9.4455 -6.6011 -6.5965 -5.1636 -5.1584 -5.1213 -5.1210 -1.6324 -1.6314 -1.6238 -1.6233 -1.1044 -1.1025 -1.0882 -1.0875 -0.6223 -0.6217 0.3666 0.3672 0.8470 0.8484 0.8547 0.8553 5.6466 5.6474 6.2844 6.2883 7.3387 7.3411 7.3800 7.3804 k = 0.5000-0.2493 0.4361 ( 5932 PWs) bands (ev): -48.8896 -48.8896 -22.5549 -22.5549 -20.9116 -20.9114 -20.7333 -20.7331 -20.7319 -20.7319 -17.4546 -17.4518 -17.1300 -17.1270 -17.1144 -17.1144 -9.4455 -9.4454 -6.6014 -6.5945 -5.1661 -5.1581 -5.1225 -5.1218 -1.6309 -1.6300 -1.6270 -1.6257 -1.1040 -1.1014 -1.0850 -1.0838 -0.6176 -0.6167 0.3670 0.3679 0.8420 0.8441 0.8499 0.8508 5.6473 5.6485 6.2895 6.2954 7.3348 7.3387 7.3771 7.3778 k = 0.5000-0.2362 0.4454 ( 5948 PWs) bands (ev): -48.8896 -48.8896 -22.5549 -22.5549 -20.9116 -20.9114 -20.7333 -20.7331 -20.7319 -20.7319 -17.4550 -17.4514 -17.1306 -17.1265 -17.1144 -17.1144 -9.4454 -9.4453 -6.6014 -6.5923 -5.1690 -5.1581 -5.1241 -5.1228 -1.6382 -1.6373 -1.6216 -1.6197 -1.1045 -1.1013 -1.0798 -1.0779 -0.6109 -0.6097 0.3676 0.3688 0.8351 0.8380 0.8434 0.8445 5.6482 5.6498 6.2969 6.3049 7.3294 7.3349 7.3732 7.3744 k = 0.5000-0.2231 0.4546 ( 5948 PWs) bands (ev): -48.8896 -48.8896 -22.5550 -22.5550 -20.9116 -20.9113 -20.7334 -20.7330 -20.7319 -20.7319 -17.4554 -17.4509 -17.1312 -17.1261 -17.1145 -17.1145 -9.4452 -9.4451 -6.6011 -6.5898 -5.1725 -5.1585 -5.1260 -5.1240 -1.6478 -1.6466 -1.6140 -1.6116 -1.1058 -1.1020 -1.0728 -1.0703 -0.6023 -0.6009 0.3684 0.3700 0.8266 0.8301 0.8352 0.8366 5.6495 5.6515 6.3066 6.3166 7.3224 7.3297 7.3687 7.3705 k = 0.5000-0.2099 0.4639 ( 5954 PWs) bands (ev): -48.8896 -48.8896 -22.5550 -22.5550 -20.9116 -20.9113 -20.7334 -20.7330 -20.7319 -20.7318 -17.4557 -17.4504 -17.1317 -17.1257 -17.1146 -17.1145 -9.4450 -9.4449 -6.6005 -6.5870 -5.1766 -5.1594 -5.1281 -5.1253 -1.6586 -1.6573 -1.6049 -1.6019 -1.1078 -1.1035 -1.0647 -1.0616 -0.5918 -0.5902 0.3694 0.3714 0.8164 0.8207 0.8255 0.8271 5.6511 5.6535 6.3184 6.3305 7.3136 7.3228 7.3638 7.3663 k = 0.5000-0.1968 0.4732 ( 5954 PWs) bands (ev): -48.8896 -48.8896 -22.5551 -22.5550 -20.9116 -20.9112 -20.7334 -20.7329 -20.7318 -20.7318 -17.4561 -17.4500 -17.1323 -17.1254 -17.1147 -17.1146 -9.4448 -9.4447 -6.5997 -6.5840 -5.1811 -5.1607 -5.1304 -5.1265 -1.6703 -1.6689 -1.5943 -1.5907 -1.1104 -1.1055 -1.0559 -1.0522 -0.5795 -0.5778 0.3707 0.3730 0.8048 0.8098 0.8144 0.8164 5.6529 5.6556 6.3321 6.3464 7.3029 7.3141 7.3589 7.3620 k = 0.5000-0.1837 0.4825 ( 5948 PWs) bands (ev): -48.8896 -48.8896 -22.5551 -22.5551 -20.9116 -20.9111 -20.7334 -20.7328 -20.7318 -20.7317 -17.4564 -17.4495 -17.1328 -17.1250 -17.1148 -17.1147 -9.4446 -9.4444 -6.5986 -6.5809 -5.1861 -5.1624 -5.1326 -5.1277 -1.6826 -1.6811 -1.5826 -1.5783 -1.1135 -1.1079 -1.0468 -1.0427 -0.5655 -0.5637 0.3721 0.3748 0.7919 0.7976 0.8022 0.8045 5.6549 5.6580 6.3476 6.3642 7.2905 7.3037 7.3541 7.3577 k = 0.5000-0.1706 0.4918 ( 5948 PWs) bands (ev): -48.8896 -48.8896 -22.5552 -22.5551 -20.9116 -20.9111 -20.7335 -20.7327 -20.7317 -20.7316 -17.4568 -17.4491 -17.1333 -17.1247 -17.1149 -17.1148 -9.4444 -9.4442 -6.5974 -6.5776 -5.1914 -5.1647 -5.1347 -5.1289 -1.6951 -1.6936 -1.5698 -1.5647 -1.1171 -1.1108 -1.0377 -1.0333 -0.5501 -0.5482 0.3738 0.3768 0.7778 0.7842 0.7890 0.7916 5.6570 5.6604 6.3646 6.3836 7.2764 7.2915 7.3494 7.3534 k = 0.5000-0.1575 0.5010 ( 5948 PWs) bands (ev): -48.8896 -48.8896 -22.5552 -22.5552 -20.9116 -20.9110 -20.7335 -20.7327 -20.7317 -20.7315 -17.4570 -17.4486 -17.1338 -17.1245 -17.1150 -17.1148 -9.4441 -9.4439 -6.5960 -6.5743 -5.1971 -5.1675 -5.1367 -5.1299 -1.7075 -1.7060 -1.5561 -1.5503 -1.1212 -1.1140 -1.0290 -1.0243 -0.5334 -0.5315 0.3756 0.3791 0.7628 0.7699 0.7750 0.7781 5.6593 5.6630 6.3830 6.4043 7.2608 7.2780 7.3449 7.3492 k = 0.5000-0.1443 0.5103 ( 5934 PWs) bands (ev): -48.8896 -48.8896 -22.5553 -22.5553 -20.9115 -20.9109 -20.7334 -20.7326 -20.7316 -20.7314 -17.4573 -17.4482 -17.1343 -17.1242 -17.1152 -17.1149 -9.4439 -9.4436 -6.5945 -6.5709 -5.2029 -5.1706 -5.1383 -5.1309 -1.7197 -1.7182 -1.5419 -1.5352 -1.1257 -1.1177 -1.0208 -1.0159 -0.5157 -0.5139 0.3777 0.3816 0.7472 0.7548 0.7606 0.7641 5.6616 5.6656 6.4024 6.4263 7.2439 7.2632 7.3407 7.3452 k = 0.5000-0.1312 0.5196 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5553 -22.5553 -20.9115 -20.9109 -20.7335 -20.7325 -20.7316 -20.7313 -17.4576 -17.4479 -17.1348 -17.1240 -17.1153 -17.1150 -9.4436 -9.4434 -6.5929 -6.5676 -5.2087 -5.1742 -5.1397 -5.1318 -1.7315 -1.7299 -1.5273 -1.5196 -1.1306 -1.1216 -1.0132 -1.0081 -0.4974 -0.4957 0.3799 0.3843 0.7311 0.7392 0.7459 0.7499 5.6639 5.6681 6.4226 6.4491 7.2260 7.2475 7.3367 7.3413 k = 0.5000-0.1181 0.5289 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5554 -22.5554 -20.9115 -20.9108 -20.7335 -20.7325 -20.7315 -20.7312 -17.4578 -17.4475 -17.1352 -17.1239 -17.1154 -17.1151 -9.4434 -9.4431 -6.5913 -6.5644 -5.2145 -5.1779 -5.1409 -5.1326 -1.7425 -1.7409 -1.5126 -1.5039 -1.1359 -1.1258 -1.0064 -1.0011 -0.4788 -0.4773 0.3822 0.3872 0.7148 0.7235 0.7313 0.7359 5.6661 5.6707 6.4431 6.4725 7.2073 7.2312 7.3329 7.3377 k = 0.5000-0.1050 0.5381 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5554 -22.5554 -20.9115 -20.9108 -20.7335 -20.7324 -20.7315 -20.7311 -17.4580 -17.4472 -17.1356 -17.1237 -17.1155 -17.1151 -9.4431 -9.4429 -6.5897 -6.5613 -5.2200 -5.1816 -5.1418 -5.1333 -1.7528 -1.7512 -1.4981 -1.4883 -1.1415 -1.1303 -1.0003 -0.9949 -0.4604 -0.4591 0.3846 0.3901 0.6988 0.7080 0.7170 0.7221 5.6683 5.6730 6.4637 6.4960 7.1882 7.2146 7.3294 7.3343 k = 0.5000-0.0919 0.5474 ( 5948 PWs) bands (ev): -48.8896 -48.8896 -22.5555 -22.5555 -20.9114 -20.9107 -20.7336 -20.7324 -20.7315 -20.7311 -17.4582 -17.4469 -17.1360 -17.1236 -17.1157 -17.1152 -9.4429 -9.4426 -6.5882 -6.5585 -5.2253 -5.1852 -5.1426 -5.1339 -1.7621 -1.7605 -1.4840 -1.4731 -1.1472 -1.1348 -0.9949 -0.9895 -0.4426 -0.4415 0.3871 0.3932 0.6833 0.6930 0.7033 0.7090 5.6703 5.6753 6.4838 6.5191 7.1690 7.1981 7.3262 7.3311 k = 0.5000-0.0787 0.5567 ( 5952 PWs) bands (ev): -48.8896 -48.8896 -22.5555 -22.5555 -20.9114 -20.9107 -20.7336 -20.7323 -20.7314 -20.7310 -17.4583 -17.4466 -17.1363 -17.1235 -17.1158 -17.1152 -9.4427 -9.4424 -6.5868 -6.5559 -5.2300 -5.1887 -5.1433 -5.1344 -1.7704 -1.7688 -1.4708 -1.4587 -1.1529 -1.1393 -0.9903 -0.9849 -0.4259 -0.4250 0.3896 0.3962 0.6688 0.6789 0.6906 0.6969 5.6722 5.6773 6.5030 6.5415 7.1502 7.1822 7.3234 7.3283 k = 0.5000-0.0656 0.5660 ( 5948 PWs) bands (ev): -48.8896 -48.8896 -22.5556 -22.5556 -20.9114 -20.9106 -20.7336 -20.7323 -20.7314 -20.7309 -17.4584 -17.4464 -17.1366 -17.1234 -17.1158 -17.1153 -9.4425 -9.4422 -6.5856 -6.5536 -5.2343 -5.1917 -5.1438 -5.1348 -1.7775 -1.7759 -1.4588 -1.4454 -1.1585 -1.1436 -0.9865 -0.9810 -0.4107 -0.4100 0.3919 0.3991 0.6556 0.6661 0.6791 0.6859 5.6738 5.6791 6.5207 6.5624 7.1325 7.1673 7.3209 7.3259 k = 0.5000-0.0525 0.5753 ( 5950 PWs) bands (ev): -48.8896 -48.8896 -22.5556 -22.5556 -20.9114 -20.9106 -20.7336 -20.7323 -20.7313 -20.7309 -17.4586 -17.4462 -17.1368 -17.1234 -17.1159 -17.1153 -9.4423 -9.4420 -6.5845 -6.5516 -5.2379 -5.1944 -5.1442 -5.1352 -1.7835 -1.7818 -1.4483 -1.4336 -1.1637 -1.1476 -0.9834 -0.9779 -0.3975 -0.3970 0.3940 0.4018 0.6442 0.6550 0.6691 0.6765 5.6752 5.6806 6.5364 6.5812 7.1163 7.1540 7.3189 7.3238 k = 0.5000-0.0394 0.5845 ( 5954 PWs) bands (ev): -48.8896 -48.8896 -22.5556 -22.5556 -20.9114 -20.9106 -20.7336 -20.7323 -20.7313 -20.7308 -17.4586 -17.4461 -17.1370 -17.1233 -17.1160 -17.1153 -9.4422 -9.4419 -6.5836 -6.5501 -5.2407 -5.1965 -5.1445 -5.1355 -1.7881 -1.7865 -1.4396 -1.4238 -1.1683 -1.1510 -0.9810 -0.9755 -0.3867 -0.3863 0.3959 0.4041 0.6348 0.6459 0.6610 0.6687 5.6763 5.6818 6.5494 6.5970 7.1026 7.1429 7.3172 7.3222 k = 0.5000-0.0262 0.5938 ( 5952 PWs) bands (ev): -48.8896 -48.8896 -22.5557 -22.5556 -20.9114 -20.9105 -20.7336 -20.7322 -20.7313 -20.7308 -17.4587 -17.4460 -17.1371 -17.1233 -17.1160 -17.1153 -9.4421 -9.4418 -6.5830 -6.5489 -5.2428 -5.1981 -5.1447 -5.1357 -1.7915 -1.7899 -1.4331 -1.4164 -1.1718 -1.1536 -0.9793 -0.9738 -0.3788 -0.3785 0.3973 0.4059 0.6278 0.6393 0.6549 0.6631 5.6771 5.6827 6.5593 6.6092 7.0920 7.1345 7.3160 7.3210 k = 0.5000-0.0131 0.6031 ( 5944 PWs) bands (ev): -48.8896 -48.8896 -22.5557 -22.5556 -20.9113 -20.9105 -20.7336 -20.7322 -20.7312 -20.7308 -17.4587 -17.4459 -17.1372 -17.1233 -17.1161 -17.1153 -9.4421 -9.4418 -6.5826 -6.5483 -5.2441 -5.1991 -5.1448 -5.1358 -1.7935 -1.7919 -1.4291 -1.4118 -1.1740 -1.1553 -0.9783 -0.9728 -0.3738 -0.3736 0.3982 0.4070 0.6235 0.6351 0.6512 0.6596 5.6776 5.6832 6.5654 6.6168 7.0853 7.1292 7.3153 7.3203 k = 0.5000-0.0000 0.6124 ( 5940 PWs) bands (ev): -48.8896 -48.8896 -22.5557 -22.5556 -20.9113 -20.9105 -20.7336 -20.7322 -20.7312 -20.7308 -17.4587 -17.4459 -17.1372 -17.1233 -17.1161 -17.1153 -9.4421 -9.4417 -6.5825 -6.5480 -5.2445 -5.1994 -5.1449 -5.1358 -1.7942 -1.7926 -1.4278 -1.4103 -1.1748 -1.1558 -0.9780 -0.9725 -0.3722 -0.3720 0.3985 0.4074 0.6221 0.6337 0.6500 0.6584 5.6778 5.6834 6.5675 6.6194 7.0830 7.1275 7.3151 7.3201 k = 0.5000-0.0000 0.6124 ( 5940 PWs) bands (ev): -48.8896 -48.8896 -22.5557 -22.5556 -20.9113 -20.9105 -20.7336 -20.7322 -20.7312 -20.7308 -17.4587 -17.4459 -17.1372 -17.1233 -17.1161 -17.1153 -9.4421 -9.4417 -6.5825 -6.5480 -5.2445 -5.1994 -5.1449 -5.1358 -1.7942 -1.7926 -1.4278 -1.4103 -1.1748 -1.1558 -0.9780 -0.9725 -0.3722 -0.3720 0.3985 0.4074 0.6221 0.6337 0.6500 0.6584 5.6778 5.6834 6.5675 6.6194 7.0830 7.1275 7.3151 7.3201 k = 0.4922 0.0135 0.6124 ( 5947 PWs) bands (ev): -48.8896 -48.8896 -22.5557 -22.5557 -20.9113 -20.9105 -20.7336 -20.7322 -20.7312 -20.7308 -17.4586 -17.4458 -17.1372 -17.1233 -17.1161 -17.1153 -9.4426 -9.4423 -6.5820 -6.5476 -5.2445 -5.1994 -5.1452 -5.1359 -1.7940 -1.7924 -1.4280 -1.4106 -1.1749 -1.1562 -0.9769 -0.9715 -0.3733 -0.3730 0.3980 0.4069 0.6158 0.6257 0.6599 0.6669 5.6766 5.6822 6.5669 6.6186 7.0839 7.1281 7.3148 7.3199 k = 0.4844 0.0271 0.6124 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.5558 -22.5557 -20.9114 -20.9105 -20.7336 -20.7323 -20.7313 -20.7308 -17.4584 -17.4456 -17.1372 -17.1232 -17.1162 -17.1151 -9.4440 -9.4437 -6.5806 -6.5464 -5.2445 -5.1996 -5.1463 -5.1362 -1.7933 -1.7917 -1.4285 -1.4115 -1.1756 -1.1576 -0.9734 -0.9684 -0.3765 -0.3759 0.3966 0.4055 0.6031 0.6120 0.6794 0.6854 5.6732 5.6786 6.5655 6.6163 7.0864 7.1299 7.3142 7.3192 k = 0.4766 0.0406 0.6124 ( 5953 PWs) bands (ev): -48.8896 -48.8896 -22.5558 -22.5558 -20.9114 -20.9105 -20.7336 -20.7322 -20.7312 -20.7308 -17.4580 -17.4453 -17.1371 -17.1231 -17.1163 -17.1149 -9.4462 -9.4459 -6.5785 -6.5445 -5.2443 -5.1998 -5.1479 -5.1366 -1.7923 -1.7908 -1.4291 -1.4126 -1.1772 -1.1602 -0.9675 -0.9631 -0.3813 -0.3805 0.3947 0.4037 0.5889 0.5975 0.7029 0.7082 5.6678 5.6730 6.5633 6.6128 7.0904 7.1329 7.3132 7.3182 k = 0.4688 0.0541 0.6124 ( 5944 PWs) bands (ev): -48.8896 -48.8896 -22.5560 -22.5559 -20.9113 -20.9105 -20.7335 -20.7322 -20.7312 -20.7308 -17.4575 -17.4449 -17.1371 -17.1229 -17.1165 -17.1147 -9.4491 -9.4488 -6.5758 -6.5420 -5.2439 -5.2001 -5.1499 -5.1373 -1.7911 -1.7896 -1.4296 -1.4138 -1.1798 -1.1642 -0.9593 -0.9557 -0.3876 -0.3866 0.3928 0.4018 0.5744 0.5829 0.7286 0.7334 5.6606 5.6656 6.5606 6.6085 7.0956 7.1368 7.3120 7.3169 k = 0.4609 0.0677 0.6124 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5561 -22.5561 -20.9113 -20.9105 -20.7335 -20.7322 -20.7312 -20.7308 -17.4570 -17.4444 -17.1370 -17.1227 -17.1165 -17.1144 -9.4524 -9.4520 -6.5726 -6.5392 -5.2434 -5.2004 -5.1522 -5.1382 -1.7897 -1.7883 -1.4299 -1.4150 -1.1836 -1.1695 -0.9492 -0.9463 -0.3952 -0.3939 0.3910 0.4001 0.5599 0.5684 0.7555 0.7598 5.6520 5.6566 6.5576 6.6036 7.1017 7.1414 7.3106 7.3155 k = 0.4531 0.0812 0.6124 ( 5940 PWs) bands (ev): -48.8896 -48.8896 -22.5562 -22.5562 -20.9113 -20.9105 -20.7334 -20.7322 -20.7312 -20.7308 -17.4564 -17.4440 -17.1370 -17.1225 -17.1166 -17.1142 -9.4560 -9.4556 -6.5691 -6.5361 -5.2427 -5.2009 -5.1547 -5.1393 -1.7882 -1.7869 -1.4300 -1.4159 -1.1883 -1.1758 -0.9377 -0.9354 -0.4037 -0.4023 0.3896 0.3988 0.5457 0.5541 0.7828 0.7867 5.6422 5.6464 6.5545 6.5985 7.1083 7.1465 7.3092 7.3140 k = 0.4453 0.0947 0.6124 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5564 -22.5564 -20.9113 -20.9105 -20.7334 -20.7322 -20.7313 -20.7308 -17.4558 -17.4435 -17.1369 -17.1223 -17.1166 -17.1140 -9.4597 -9.4594 -6.5654 -6.5329 -5.2418 -5.2014 -5.1573 -5.1406 -1.7868 -1.7855 -1.4297 -1.4166 -1.1938 -1.1827 -0.9253 -0.9232 -0.4130 -0.4115 0.3889 0.3981 0.5317 0.5402 0.8097 0.8132 5.6316 5.6354 6.5514 6.5933 7.1151 7.1518 7.3078 7.3125 k = 0.4375 0.1083 0.6124 ( 5926 PWs) bands (ev): -48.8896 -48.8896 -22.5565 -22.5565 -20.9112 -20.9105 -20.7333 -20.7322 -20.7312 -20.7308 -17.4551 -17.4430 -17.1369 -17.1220 -17.1166 -17.1137 -9.4635 -9.4631 -6.5616 -6.5297 -5.2406 -5.2021 -5.1599 -5.1420 -1.7853 -1.7841 -1.4290 -1.4170 -1.1997 -1.1900 -0.9124 -0.9102 -0.4227 -0.4211 0.3890 0.3982 0.5182 0.5267 0.8356 0.8387 5.6207 5.6241 6.5485 6.5883 7.1220 7.1571 7.3064 7.3110 k = 0.4297 0.1218 0.6124 ( 5934 PWs) bands (ev): -48.8896 -48.8896 -22.5567 -22.5567 -20.9112 -20.9105 -20.7333 -20.7322 -20.7312 -20.7308 -17.4545 -17.4425 -17.1368 -17.1218 -17.1166 -17.1136 -9.4671 -9.4667 -6.5580 -6.5266 -5.2392 -5.2031 -5.1623 -5.1436 -1.7839 -1.7828 -1.4279 -1.4172 -1.2058 -1.1974 -0.8995 -0.8970 -0.4326 -0.4309 0.3898 0.3991 0.5052 0.5137 0.8598 0.8627 5.6098 5.6128 6.5458 6.5837 7.1285 7.1622 7.3052 7.3097 k = 0.4219 0.1353 0.6124 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5568 -22.5568 -20.9112 -20.9105 -20.7332 -20.7323 -20.7312 -20.7309 -17.4540 -17.4421 -17.1368 -17.1216 -17.1165 -17.1134 -9.4705 -9.4701 -6.5546 -6.5236 -5.2376 -5.2043 -5.1644 -5.1451 -1.7827 -1.7817 -1.4266 -1.4171 -1.2118 -1.2046 -0.8869 -0.8842 -0.4423 -0.4406 0.3916 0.4008 0.4927 0.5012 0.8819 0.8845 5.5993 5.6020 6.5435 6.5795 7.1345 7.1670 7.3041 7.3084 k = 0.4141 0.1488 0.6124 ( 5944 PWs) bands (ev): -48.8896 -48.8896 -22.5570 -22.5570 -20.9112 -20.9105 -20.7332 -20.7323 -20.7313 -20.7309 -17.4534 -17.4417 -17.1368 -17.1214 -17.1164 -17.1133 -9.4736 -9.4732 -6.5515 -6.5210 -5.2357 -5.2057 -5.1662 -5.1466 -1.7816 -1.7806 -1.4250 -1.4169 -1.2175 -1.2113 -0.8752 -0.8721 -0.4515 -0.4497 0.3943 0.4033 0.4810 0.4894 0.9014 0.9038 5.5898 5.5921 6.5414 6.5759 7.1399 7.1713 7.3032 7.3073 k = 0.4062 0.1624 0.6124 ( 5938 PWs) bands (ev): -48.8896 -48.8896 -22.5571 -22.5571 -20.9112 -20.9105 -20.7331 -20.7323 -20.7312 -20.7309 -17.4530 -17.4414 -17.1368 -17.1213 -17.1163 -17.1132 -9.4762 -9.4758 -6.5488 -6.5187 -5.2338 -5.2074 -5.1676 -5.1480 -1.7807 -1.7798 -1.4233 -1.4166 -1.2225 -1.2172 -0.8647 -0.8613 -0.4597 -0.4580 0.3978 0.4066 0.4701 0.4783 0.9179 0.9201 5.5814 5.5834 6.5397 6.5729 7.1444 7.1749 7.3025 7.3064 k = 0.3984 0.1759 0.6124 ( 5938 PWs) bands (ev): -48.8896 -48.8896 -22.5572 -22.5572 -20.9112 -20.9105 -20.7330 -20.7324 -20.7312 -20.7309 -17.4526 -17.4412 -17.1368 -17.1211 -17.1162 -17.1131 -9.4783 -9.4779 -6.5466 -6.5169 -5.2318 -5.2092 -5.1686 -5.1492 -1.7800 -1.7791 -1.4217 -1.4164 -1.2267 -1.2221 -0.8560 -0.8523 -0.4667 -0.4650 0.4020 0.4104 0.4603 0.4682 0.9311 0.9331 5.5745 5.5763 6.5384 6.5705 7.1480 7.1778 7.3020 7.3057 k = 0.3906 0.1894 0.6124 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5572 -22.5572 -20.9112 -20.9105 -20.7330 -20.7324 -20.7312 -20.7310 -17.4524 -17.4410 -17.1368 -17.1211 -17.1161 -17.1131 -9.4799 -9.4795 -6.5450 -6.5156 -5.2300 -5.2109 -5.1692 -5.1502 -1.7795 -1.7786 -1.4202 -1.4163 -1.2298 -1.2258 -0.8494 -0.8455 -0.4720 -0.4703 0.4066 0.4143 0.4522 0.4592 0.9407 0.9426 5.5695 5.5710 6.5375 6.5688 7.1506 7.1799 7.3017 7.3052 k = 0.3828 0.2030 0.6124 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5573 -22.5573 -20.9112 -20.9105 -20.7330 -20.7324 -20.7312 -20.7310 -17.4522 -17.4409 -17.1368 -17.1210 -17.1161 -17.1131 -9.4808 -9.4805 -6.5440 -6.5148 -5.2286 -5.2122 -5.1696 -5.1507 -1.7792 -1.7782 -1.4191 -1.4163 -1.2317 -1.2281 -0.8452 -0.8413 -0.4754 -0.4737 0.4110 0.4171 0.4469 0.4522 0.9466 0.9484 5.5664 5.5678 6.5370 6.5678 7.1522 7.1812 7.3015 7.3049 k = 0.3750 0.2165 0.6124 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5573 -22.5573 -20.9112 -20.9105 -20.7330 -20.7324 -20.7312 -20.7310 -17.4522 -17.4408 -17.1368 -17.1210 -17.1161 -17.1131 -9.4812 -9.4808 -6.5437 -6.5145 -5.2280 -5.2128 -5.1697 -5.1510 -1.7791 -1.7781 -1.4187 -1.4164 -1.2323 -1.2289 -0.8438 -0.8399 -0.4765 -0.4748 0.4132 0.4178 0.4454 0.4490 0.9486 0.9503 5.5653 5.5667 6.5368 6.5674 7.1527 7.1816 7.3014 7.3048 k = 0.3750 0.2165 0.6124 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5573 -22.5573 -20.9112 -20.9105 -20.7330 -20.7324 -20.7312 -20.7310 -17.4522 -17.4408 -17.1368 -17.1210 -17.1161 -17.1131 -9.4812 -9.4808 -6.5437 -6.5145 -5.2280 -5.2128 -5.1697 -5.1510 -1.7791 -1.7781 -1.4187 -1.4164 -1.2323 -1.2289 -0.8438 -0.8399 -0.4765 -0.4748 0.4132 0.4178 0.4454 0.4490 0.9486 0.9503 5.5653 5.5667 6.5368 6.5674 7.1527 7.1816 7.3014 7.3048 k = 0.3668 0.2118 0.5991 ( 5938 PWs) bands (ev): -48.8896 -48.8896 -22.5578 -22.5578 -20.9111 -20.9104 -20.7329 -20.7324 -20.7311 -20.7309 -17.4506 -17.4389 -17.1370 -17.1205 -17.1161 -17.1127 -9.4910 -9.4906 -6.5312 -6.5009 -5.2362 -5.2216 -5.1756 -5.1550 -1.7878 -1.7869 -1.3927 -1.3901 -1.2435 -1.2401 -0.8262 -0.8219 -0.4640 -0.4624 0.4107 0.4113 0.4267 0.4285 0.9593 0.9611 5.5458 5.5469 6.5618 6.5947 7.1323 7.1637 7.2909 7.2944 k = 0.3587 0.2071 0.5857 ( 5940 PWs) bands (ev): -48.8896 -48.8896 -22.5584 -22.5584 -20.9111 -20.9103 -20.7328 -20.7323 -20.7310 -20.7307 -17.4488 -17.4367 -17.1372 -17.1200 -17.1160 -17.1124 -9.5026 -9.5021 -6.5172 -6.4860 -5.2449 -5.2309 -5.1818 -5.1595 -1.7950 -1.7941 -1.3659 -1.3628 -1.2544 -1.2510 -0.8108 -0.8060 -0.4520 -0.4504 0.3802 0.3826 0.4350 0.4388 0.9703 0.9722 5.5242 5.5249 6.5852 6.6203 7.1123 7.1462 7.2794 7.2830 k = 0.3505 0.2024 0.5724 ( 5940 PWs) bands (ev): -48.8896 -48.8896 -22.5591 -22.5590 -20.9110 -20.9103 -20.7328 -20.7323 -20.7309 -20.7306 -17.4466 -17.4342 -17.1373 -17.1195 -17.1159 -17.1120 -9.5158 -9.5154 -6.5017 -6.4696 -5.2540 -5.2407 -5.1883 -5.1644 -1.8006 -1.7997 -1.3383 -1.3348 -1.2649 -1.2615 -0.7978 -0.7926 -0.4405 -0.4390 0.3528 0.3553 0.4465 0.4507 0.9816 0.9834 5.5005 5.5008 6.6065 6.6438 7.0928 7.1294 7.2668 7.2705 k = 0.3424 0.1977 0.5591 ( 5944 PWs) bands (ev): -48.8896 -48.8896 -22.5598 -22.5598 -20.9109 -20.9102 -20.7327 -20.7322 -20.7309 -20.7306 -17.4440 -17.4313 -17.1372 -17.1190 -17.1157 -17.1116 -9.5310 -9.5304 -6.4846 -6.4518 -5.2636 -5.2509 -5.1951 -5.1698 -1.8044 -1.8036 -1.3102 -1.3063 -1.2748 -1.2714 -0.7878 -0.7822 -0.4296 -0.4282 0.3294 0.3320 0.4594 0.4638 0.9930 0.9949 5.4746 5.4748 6.6250 6.6644 7.0743 7.1134 7.2530 7.2569 k = 0.3342 0.1930 0.5458 ( 5944 PWs) bands (ev): -48.8896 -48.8896 -22.5607 -22.5607 -20.9108 -20.9101 -20.7326 -20.7322 -20.7308 -20.7305 -17.4409 -17.4281 -17.1371 -17.1186 -17.1154 -17.1112 -9.5480 -9.5474 -6.4660 -6.4325 -5.2737 -5.2615 -5.2023 -5.1758 -1.8062 -1.8054 -1.2865 -1.2859 -1.2765 -1.2749 -0.7810 -0.7749 -0.4193 -0.4180 0.3106 0.3131 0.4736 0.4781 1.0046 1.0065 5.4464 5.4469 6.6404 6.6816 7.0572 7.0985 7.2381 7.2422 k = 0.3261 0.1883 0.5325 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5616 -22.5616 -20.9108 -20.9101 -20.7326 -20.7321 -20.7307 -20.7304 -17.4374 -17.4245 -17.1369 -17.1181 -17.1151 -17.1107 -9.5669 -9.5663 -6.4459 -6.4119 -5.2841 -5.2725 -5.2099 -5.1823 -1.8060 -1.8052 -1.2945 -1.2915 -1.2510 -1.2465 -0.7777 -0.7710 -0.4096 -0.4085 0.2969 0.2993 0.4890 0.4937 1.0163 1.0182 5.4163 5.4172 6.6521 6.6946 7.0418 7.0849 7.2220 7.2262 k = 0.3179 0.1836 0.5192 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5626 -22.5626 -20.9107 -20.9100 -20.7325 -20.7321 -20.7306 -20.7303 -17.4335 -17.4205 -17.1366 -17.1177 -17.1147 -17.1102 -9.5878 -9.5871 -6.4243 -6.3900 -5.2949 -5.2838 -5.2178 -5.1895 -1.8035 -1.8027 -1.3030 -1.2999 -1.2218 -1.2166 -0.7778 -0.7706 -0.4007 -0.3996 0.2885 0.2908 0.5057 0.5105 1.0281 1.0300 5.3842 5.3854 6.6600 6.7032 7.0284 7.0726 7.2047 7.2091 k = 0.3098 0.1789 0.5059 ( 5947 PWs) bands (ev): -48.8896 -48.8896 -22.5638 -22.5638 -20.9106 -20.9099 -20.7324 -20.7320 -20.7306 -20.7302 -17.4291 -17.4160 -17.1363 -17.1172 -17.1142 -17.1097 -9.6106 -9.6099 -6.4014 -6.3668 -5.3061 -5.2954 -5.2262 -5.1972 -1.7986 -1.7979 -1.3111 -1.3081 -1.1925 -1.1867 -0.7813 -0.7735 -0.3924 -0.3914 0.2856 0.2878 0.5236 0.5285 1.0400 1.0419 5.3503 5.3518 6.6638 6.7068 7.0170 7.0615 7.1861 7.1907 k = 0.3016 0.1741 0.4926 ( 5945 PWs) bands (ev): -48.8896 -48.8896 -22.5650 -22.5650 -20.9105 -20.9099 -20.7323 -20.7319 -20.7305 -20.7301 -17.4241 -17.4110 -17.1358 -17.1168 -17.1136 -17.1092 -9.6354 -9.6346 -6.3772 -6.3425 -5.3175 -5.3072 -5.2351 -5.2056 -1.7912 -1.7905 -1.3187 -1.3157 -1.1634 -1.1569 -0.7879 -0.7795 -0.3848 -0.3839 0.2881 0.2902 0.5427 0.5477 1.0518 1.0538 5.3145 5.3164 6.6637 6.7056 7.0075 7.0515 7.1663 7.1712 k = 0.2935 0.1694 0.4792 ( 5943 PWs) bands (ev): -48.8896 -48.8896 -22.5664 -22.5663 -20.9104 -20.9098 -20.7322 -20.7319 -20.7304 -20.7300 -17.4187 -17.4056 -17.1352 -17.1163 -17.1130 -17.1086 -9.6620 -9.6612 -6.3519 -6.3171 -5.3292 -5.3193 -5.2444 -5.2146 -1.7811 -1.7804 -1.3258 -1.3228 -1.1349 -1.1276 -0.7969 -0.7878 -0.3778 -0.3770 0.2959 0.2979 0.5630 0.5680 1.0637 1.0656 5.2771 5.2792 6.6598 6.6999 6.9995 7.0421 7.1453 7.1505 k = 0.2853 0.1647 0.4659 ( 5943 PWs) bands (ev): -48.8896 -48.8896 -22.5678 -22.5678 -20.9104 -20.9097 -20.7321 -20.7318 -20.7304 -20.7300 -17.4127 -17.3996 -17.1346 -17.1159 -17.1123 -17.1081 -9.6904 -9.6896 -6.3255 -6.2908 -5.3412 -5.3316 -5.2543 -5.2243 -1.7682 -1.7675 -1.3322 -1.3293 -1.1074 -1.0993 -0.8077 -0.7979 -0.3715 -0.3708 0.3085 0.3104 0.5843 0.5893 1.0755 1.0774 5.2379 5.2403 6.6526 6.6902 6.9922 7.0329 7.1232 7.1286 k = 0.2772 0.1600 0.4526 ( 5945 PWs) bands (ev): -48.8896 -48.8896 -22.5693 -22.5693 -20.9103 -20.9097 -20.7321 -20.7318 -20.7303 -20.7299 -17.4061 -17.3931 -17.1339 -17.1154 -17.1116 -17.1075 -9.7205 -9.7197 -6.2982 -6.2637 -5.3533 -5.3440 -5.2646 -5.2346 -1.7525 -1.7518 -1.3382 -1.3353 -1.0817 -1.0727 -0.8192 -0.8086 -0.3659 -0.3652 0.3256 0.3274 0.6066 0.6117 1.0872 1.0891 5.1971 5.1997 6.6424 6.6771 6.9850 7.0233 7.0999 7.1056 k = 0.2690 0.1553 0.4393 ( 5955 PWs) bands (ev): -48.8896 -48.8896 -22.5710 -22.5710 -20.9103 -20.9097 -20.7320 -20.7317 -20.7303 -20.7299 -17.3990 -17.3862 -17.1331 -17.1149 -17.1109 -17.1069 -9.7523 -9.7514 -6.2703 -6.2359 -5.3656 -5.3566 -5.2754 -5.2456 -1.7338 -1.7331 -1.3435 -1.3408 -1.0587 -1.0489 -0.8298 -0.8186 -0.3608 -0.3602 0.3466 0.3483 0.6299 0.6350 1.0988 1.1006 5.1548 5.1576 6.6298 6.6614 6.9769 7.0128 7.0756 7.0817 k = 0.2609 0.1506 0.4260 ( 5955 PWs) bands (ev): -48.8896 -48.8896 -22.5727 -22.5727 -20.9102 -20.9097 -20.7319 -20.7317 -20.7302 -20.7299 -17.3914 -17.3787 -17.1322 -17.1144 -17.1101 -17.1063 -9.7856 -9.7847 -6.2416 -6.2076 -5.3780 -5.3693 -5.2868 -5.2573 -1.7120 -1.7114 -1.3484 -1.3456 -1.0400 -1.0296 -0.8375 -0.8259 -0.3562 -0.3557 0.3712 0.3728 0.6542 0.6592 1.1103 1.1121 5.1109 5.1139 6.6150 6.6436 6.9675 7.0007 7.0505 7.0568 k = 0.2527 0.1459 0.4127 ( 5955 PWs) bands (ev): -48.8896 -48.8896 -22.5745 -22.5745 -20.9101 -20.9096 -20.7319 -20.7316 -20.7302 -20.7299 -17.3832 -17.3707 -17.1313 -17.1139 -17.1093 -17.1057 -9.8202 -9.8193 -6.2126 -6.1790 -5.3906 -5.3820 -5.2986 -5.2696 -1.6872 -1.6866 -1.3526 -1.3500 -1.0273 -1.0169 -0.8397 -0.8283 -0.3522 -0.3517 0.3989 0.4005 0.6792 0.6842 1.1216 1.1234 5.0657 5.0687 6.5987 6.6243 6.9560 6.9864 7.0250 7.0314 k = 0.2446 0.1412 0.3994 ( 5953 PWs) bands (ev): -48.8896 -48.8896 -22.5764 -22.5764 -20.9101 -20.9096 -20.7318 -20.7316 -20.7302 -20.7299 -17.3745 -17.3622 -17.1304 -17.1134 -17.1085 -17.1050 -9.8561 -9.8552 -6.1832 -6.1501 -5.4031 -5.3947 -5.3110 -5.2825 -1.6593 -1.6588 -1.3563 -1.3538 -1.0221 -1.0128 -0.8342 -0.8241 -0.3486 -0.3482 0.4293 0.4307 0.7049 0.7099 1.1328 1.1346 5.0190 5.0221 6.5810 6.6039 6.9418 6.9690 6.9997 7.0055 k = 0.2364 0.1365 0.3861 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.5784 -22.5784 -20.9101 -20.9096 -20.7317 -20.7315 -20.7302 -20.7299 -17.3653 -17.3532 -17.1294 -17.1128 -17.1077 -17.1044 -9.8931 -9.8922 -6.1537 -6.1212 -5.4157 -5.4074 -5.3238 -5.2960 -1.6283 -1.6279 -1.3596 -1.3571 -1.0244 -1.0168 -0.8211 -0.8130 -0.3455 -0.3451 0.4619 0.4632 0.7312 0.7362 1.1438 1.1455 4.9711 4.9742 6.5624 6.5827 6.9246 6.9474 6.9756 6.9796 k = 0.2283 0.1318 0.3727 ( 5959 PWs) bands (ev): -48.8896 -48.8896 -22.5805 -22.5805 -20.9100 -20.9096 -20.7316 -20.7315 -20.7302 -20.7299 -17.3557 -17.3438 -17.1283 -17.1123 -17.1068 -17.1037 -9.9311 -9.9302 -6.1242 -6.0923 -5.4282 -5.4201 -5.3370 -5.3100 -1.5943 -1.5939 -1.3623 -1.3599 -1.0327 -1.0269 -0.8021 -0.7961 -0.3427 -0.3425 0.4963 0.4976 0.7582 0.7630 1.1546 1.1562 4.9219 4.9250 6.5429 6.5609 6.9040 6.9217 6.9525 6.9538 k = 0.2201 0.1271 0.3594 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.5826 -22.5826 -20.9100 -20.9096 -20.7316 -20.7314 -20.7302 -20.7299 -17.3455 -17.3339 -17.1272 -17.1117 -17.1060 -17.1031 -9.9699 -9.9690 -6.0948 -6.0637 -5.4407 -5.4327 -5.3506 -5.3244 -1.5574 -1.5571 -1.3645 -1.3622 -1.0450 -1.0407 -0.7795 -0.7752 -0.3403 -0.3401 0.5323 0.5336 0.7855 0.7903 1.1651 1.1667 4.8716 4.8747 6.5230 6.5388 6.8801 6.8931 6.9282 6.9294 k = 0.2120 0.1224 0.3461 ( 5957 PWs) bands (ev): -48.8896 -48.8896 -22.5848 -22.5848 -20.9099 -20.9096 -20.7315 -20.7314 -20.7301 -20.7299 -17.3349 -17.3235 -17.1261 -17.1111 -17.1051 -17.1024 -10.0093 -10.0085 -6.0657 -6.0353 -5.4531 -5.4451 -5.3645 -5.3393 -1.5177 -1.5176 -1.3663 -1.3640 -1.0596 -1.0565 -0.7547 -0.7519 -0.3383 -0.3381 0.5696 0.5707 0.8133 0.8180 1.1754 1.1770 4.8202 4.8232 6.5026 6.5164 6.8533 6.8627 6.9025 6.9053 k = 0.2038 0.1177 0.3328 ( 5955 PWs) bands (ev): -48.8896 -48.8896 -22.5871 -22.5871 -20.9099 -20.9096 -20.7315 -20.7313 -20.7301 -20.7299 -17.3239 -17.3129 -17.1250 -17.1106 -17.1043 -17.1018 -10.0492 -10.0484 -6.0370 -6.0074 -5.4654 -5.4575 -5.3787 -5.3546 -1.4756 -1.4756 -1.3676 -1.3654 -1.0751 -1.0729 -0.7289 -0.7272 -0.3365 -0.3363 0.6078 0.6089 0.8413 0.8459 1.1854 1.1869 4.7678 4.7707 6.4820 6.4940 6.8244 6.8311 6.8762 6.8796 k = 0.1957 0.1130 0.3195 ( 5967 PWs) bands (ev): -48.8896 -48.8896 -22.5894 -22.5894 -20.9099 -20.9096 -20.7314 -20.7313 -20.7302 -20.7300 -17.3126 -17.3018 -17.1239 -17.1100 -17.1034 -17.1011 -10.0894 -10.0886 -6.0088 -5.9801 -5.4775 -5.4696 -5.3931 -5.3701 -1.4316 -1.4314 -1.3685 -1.3664 -1.0906 -1.0889 -0.7027 -0.7018 -0.3350 -0.3349 0.6468 0.6477 0.8694 0.8740 1.1952 1.1966 4.7145 4.7173 6.4613 6.4716 6.7938 6.7986 6.8489 6.8523 k = 0.1875 0.1083 0.3062 ( 5971 PWs) bands (ev): -48.8896 -48.8896 -22.5917 -22.5917 -20.9099 -20.9096 -20.7314 -20.7313 -20.7302 -20.7300 -17.3010 -17.2905 -17.1227 -17.1095 -17.1026 -17.1005 -10.1297 -10.1290 -5.9812 -5.9535 -5.4895 -5.4815 -5.4077 -5.3858 -1.3864 -1.3861 -1.3691 -1.3669 -1.1049 -1.1036 -0.6764 -0.6762 -0.3337 -0.3337 0.6863 0.6871 0.8976 0.9021 1.2046 1.2060 4.6604 4.6630 6.4406 6.4493 6.7622 6.7656 6.8204 6.8233 k = 0.1793 0.1035 0.2929 ( 5967 PWs) bands (ev): -48.8896 -48.8896 -22.5940 -22.5940 -20.9099 -20.9096 -20.7313 -20.7312 -20.7302 -20.7300 -17.2891 -17.2790 -17.1216 -17.1089 -17.1017 -17.0998 -10.1699 -10.1693 -5.9543 -5.9276 -5.5012 -5.4932 -5.4223 -5.4016 -1.3693 -1.3676 -1.3411 -1.3401 -1.1166 -1.1155 -0.6508 -0.6503 -0.3327 -0.3326 0.7260 0.7268 0.9258 0.9301 1.2138 1.2151 4.6056 4.6081 6.4198 6.4272 6.7299 6.7322 6.7907 6.7929 k = 0.1712 0.0988 0.2796 ( 5965 PWs) bands (ev): -48.8896 -48.8896 -22.5964 -22.5964 -20.9098 -20.9096 -20.7313 -20.7312 -20.7302 -20.7301 -17.2771 -17.2673 -17.1205 -17.1084 -17.1009 -17.0992 -10.2100 -10.2094 -5.9282 -5.9025 -5.5126 -5.5046 -5.4369 -5.4175 -1.3692 -1.3674 -1.2987 -1.2974 -1.1230 -1.1220 -0.6256 -0.6248 -0.3318 -0.3317 0.7659 0.7666 0.9538 0.9580 1.2226 1.2239 4.5503 4.5526 6.3992 6.4053 6.6972 6.6986 6.7599 6.7611 k = 0.1630 0.0941 0.2662 ( 5957 PWs) bands (ev): -48.8896 -48.8896 -22.5987 -22.5987 -20.9098 -20.9096 -20.7312 -20.7312 -20.7302 -20.7301 -17.2649 -17.2555 -17.1193 -17.1079 -17.1001 -17.0986 -10.2496 -10.2490 -5.9030 -5.8783 -5.5238 -5.5156 -5.4514 -5.4333 -1.3687 -1.3671 -1.2647 -1.2631 -1.1184 -1.1173 -0.6010 -0.5998 -0.3310 -0.3310 0.8057 0.8063 0.9816 0.9856 1.2311 1.2324 4.4945 4.4966 6.3787 6.3836 6.6644 6.6649 6.7281 6.7282 k = 0.1549 0.0894 0.2529 ( 5957 PWs) bands (ev): -48.8896 -48.8896 -22.6011 -22.6011 -20.9098 -20.9096 -20.7312 -20.7311 -20.7303 -20.7301 -17.2526 -17.2436 -17.1182 -17.1074 -17.0993 -17.0980 -10.2886 -10.2881 -5.8788 -5.8551 -5.5346 -5.5264 -5.4657 -5.4490 -1.3681 -1.3665 -1.2462 -1.2445 -1.0959 -1.0950 -0.5770 -0.5755 -0.3304 -0.3304 0.8453 0.8457 1.0090 1.0129 1.2393 1.2405 4.4384 4.4403 6.3584 6.3622 6.6313 6.6315 6.6944 6.6955 k = 0.1467 0.0847 0.2396 ( 5957 PWs) bands (ev): -48.8896 -48.8896 -22.6034 -22.6034 -20.9098 -20.9097 -20.7312 -20.7311 -20.7303 -20.7302 -17.2404 -17.2317 -17.1171 -17.1069 -17.0985 -17.0974 -10.3269 -10.3265 -5.8555 -5.8330 -5.5451 -5.5368 -5.4798 -5.4645 -1.3672 -1.3656 -1.2426 -1.2410 -1.0563 -1.0558 -0.5537 -0.5520 -0.3299 -0.3299 0.8844 0.8847 1.0359 1.0396 1.2471 1.2483 4.3822 4.3839 6.3382 6.3410 6.5978 6.5989 6.6599 6.6624 k = 0.1386 0.0800 0.2263 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6056 -22.6056 -20.9098 -20.9097 -20.7311 -20.7311 -20.7304 -20.7303 -17.2282 -17.2199 -17.1160 -17.1064 -17.0978 -17.0968 -10.3643 -10.3639 -5.8334 -5.8119 -5.5552 -5.5468 -5.4935 -5.4796 -1.3661 -1.3647 -1.2472 -1.2458 -1.0066 -1.0065 -0.5314 -0.5295 -0.3296 -0.3295 0.9228 0.9230 1.0622 1.0658 1.2546 1.2557 4.3261 4.3276 6.3183 6.3201 6.5647 6.5666 6.6249 6.6290 k = 0.1304 0.0753 0.2130 ( 5953 PWs) bands (ev): -48.8896 -48.8896 -22.6079 -22.6079 -20.9098 -20.9097 -20.7311 -20.7311 -20.7304 -20.7303 -17.2162 -17.2083 -17.1149 -17.1059 -17.0970 -17.0962 -10.4006 -10.4003 -5.8123 -5.7920 -5.5649 -5.5563 -5.5068 -5.4943 -1.3648 -1.3635 -1.2553 -1.2540 -0.9524 -0.9522 -0.5099 -0.5079 -0.3293 -0.3292 0.9606 0.9606 1.0879 1.0913 1.2617 1.2627 4.2702 4.2716 6.2985 6.2995 6.5319 6.5348 6.5896 6.5955 k = 0.1223 0.0706 0.1997 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6100 -22.6100 -20.9098 -20.9098 -20.7311 -20.7311 -20.7305 -20.7304 -17.2044 -17.1970 -17.1138 -17.1054 -17.0964 -17.0956 -10.4356 -10.4354 -5.7925 -5.7733 -5.5742 -5.5655 -5.5196 -5.5085 -1.3635 -1.3622 -1.2647 -1.2635 -0.8961 -0.8957 -0.4894 -0.4874 -0.3290 -0.3289 0.9972 0.9973 1.1127 1.1159 1.2684 1.2693 4.2149 4.2160 6.2788 6.2790 6.4995 6.5035 6.5543 6.5620 k = 0.1141 0.0659 0.1864 ( 5975 PWs) bands (ev): -48.8896 -48.8896 -22.6121 -22.6121 -20.9099 -20.9098 -20.7311 -20.7311 -20.7306 -20.7305 -17.1930 -17.1860 -17.1128 -17.1049 -17.0957 -17.0951 -10.4693 -10.4690 -5.7738 -5.7559 -5.5830 -5.5741 -5.5318 -5.5221 -1.3620 -1.3608 -1.2744 -1.2733 -0.8391 -0.8384 -0.4700 -0.4679 -0.3288 -0.3287 1.0327 1.0329 1.1365 1.1396 1.2747 1.2756 4.1603 4.1613 6.2588 6.2591 6.4675 6.4729 6.5193 6.5287 k = 0.1060 0.0612 0.1731 ( 5975 PWs) bands (ev): -48.8896 -48.8896 -22.6141 -22.6141 -20.9099 -20.9099 -20.7311 -20.7311 -20.7306 -20.7305 -17.1819 -17.1753 -17.1117 -17.1045 -17.0951 -17.0946 -10.5014 -10.5011 -5.7564 -5.7397 -5.5912 -5.5823 -5.5433 -5.5351 -1.3605 -1.3594 -1.2839 -1.2828 -0.7821 -0.7813 -0.4517 -0.4496 -0.3286 -0.3284 1.0670 1.0673 1.1594 1.1623 1.2806 1.2814 4.1068 4.1076 6.2386 6.2395 6.4358 6.4427 6.4852 6.4949 k = 0.0978 0.0565 0.1597 ( 5971 PWs) bands (ev): -48.8896 -48.8896 -22.6160 -22.6160 -20.9099 -20.9099 -20.7311 -20.7310 -20.7306 -20.7306 -17.1714 -17.1652 -17.1106 -17.1040 -17.0945 -17.0941 -10.5317 -10.5315 -5.7404 -5.7249 -5.5989 -5.5898 -5.5542 -5.5472 -1.3589 -1.3579 -1.2929 -1.2920 -0.7261 -0.7252 -0.4346 -0.4325 -0.3284 -0.3282 1.0998 1.1002 1.1811 1.1838 1.2862 1.2869 4.0547 4.0554 6.2186 6.2199 6.4046 6.4128 6.4526 6.4595 k = 0.0897 0.0518 0.1464 ( 5971 PWs) bands (ev): -48.8896 -48.8896 -22.6178 -22.6178 -20.9099 -20.9099 -20.7310 -20.7310 -20.7307 -20.7307 -17.1614 -17.1558 -17.1095 -17.1034 -17.0940 -17.0937 -10.5602 -10.5601 -5.7258 -5.7115 -5.6058 -5.5968 -5.5642 -5.5586 -1.3573 -1.3564 -1.3014 -1.3005 -0.6717 -0.6707 -0.4187 -0.4167 -0.3281 -0.3280 1.1310 1.1314 1.2016 1.2041 1.2914 1.2920 4.0044 4.0049 6.1988 6.2002 6.3742 6.3830 6.4226 6.4257 k = 0.0815 0.0471 0.1331 ( 5969 PWs) bands (ev): -48.8896 -48.8896 -22.6195 -22.6195 -20.9099 -20.9099 -20.7310 -20.7310 -20.7307 -20.7307 -17.1521 -17.1470 -17.1083 -17.1028 -17.0935 -17.0933 -10.5867 -10.5866 -5.7126 -5.6997 -5.6119 -5.6032 -5.5735 -5.5690 -1.3558 -1.3550 -1.3092 -1.3084 -0.6195 -0.6184 -0.4041 -0.4022 -0.3279 -0.3277 1.1604 1.1608 1.2207 1.2230 1.2961 1.2967 3.9563 3.9567 6.1791 6.1805 6.3455 6.3537 6.3955 6.3962 k = 0.0734 0.0424 0.1198 ( 5953 PWs) bands (ev): -48.8896 -48.8896 -22.6210 -22.6210 -20.9099 -20.9099 -20.7310 -20.7310 -20.7307 -20.7307 -17.1436 -17.1391 -17.1069 -17.1022 -17.0930 -17.0929 -10.6111 -10.6110 -5.7010 -5.6896 -5.6169 -5.6087 -5.5819 -5.5785 -1.3543 -1.3535 -1.3164 -1.3156 -0.5701 -0.5690 -0.3908 -0.3889 -0.3275 -0.3273 1.1877 1.1882 1.2384 1.2406 1.3005 1.3010 3.9107 3.9110 6.1597 6.1610 6.3190 6.3260 6.3711 6.3714 k = 0.0652 0.0377 0.1065 ( 5969 PWs) bands (ev): -48.8896 -48.8896 -22.6224 -22.6224 -20.9100 -20.9100 -20.7310 -20.7310 -20.7308 -20.7308 -17.1360 -17.1321 -17.1054 -17.1013 -17.0926 -17.0925 -10.6333 -10.6332 -5.6911 -5.6815 -5.6207 -5.6134 -5.5894 -5.5870 -1.3529 -1.3522 -1.3228 -1.3221 -0.5242 -0.5230 -0.3789 -0.3771 -0.3270 -0.3269 1.2128 1.2132 1.2546 1.2565 1.3045 1.3049 3.8682 3.8684 6.1409 6.1420 6.2952 6.3006 6.3496 6.3501 k = 0.0571 0.0329 0.0932 ( 5965 PWs) bands (ev): -48.8896 -48.8896 -22.6237 -22.6237 -20.9100 -20.9100 -20.7310 -20.7310 -20.7308 -20.7308 -17.1294 -17.1263 -17.1035 -17.1003 -17.0923 -17.0922 -10.6531 -10.6530 -5.6831 -5.6754 -5.6230 -5.6169 -5.5960 -5.5944 -1.3516 -1.3510 -1.3285 -1.3279 -0.4823 -0.4811 -0.3683 -0.3667 -0.3264 -0.3262 1.2353 1.2358 1.2692 1.2709 1.3082 1.3085 3.8292 3.8293 6.1231 6.1239 6.2743 6.2781 6.3312 6.3317 k = 0.0489 0.0282 0.0799 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6248 -22.6248 -20.9100 -20.9100 -20.7310 -20.7310 -20.7308 -20.7308 -17.1240 -17.1217 -17.1014 -17.0990 -17.0920 -17.0919 -10.6705 -10.6704 -5.6770 -5.6715 -5.6238 -5.6193 -5.6018 -5.6007 -1.3504 -1.3499 -1.3334 -1.3329 -0.4450 -0.4440 -0.3590 -0.3575 -0.3255 -0.3254 1.2552 1.2555 1.2822 1.2837 1.3116 1.3118 3.7941 3.7942 6.1066 6.1072 6.2563 6.2588 6.3156 6.3159 k = 0.0408 0.0235 0.0666 ( 5955 PWs) bands (ev): -48.8896 -48.8896 -22.6257 -22.6257 -20.9100 -20.9100 -20.7310 -20.7310 -20.7308 -20.7308 -17.1198 -17.1184 -17.0989 -17.0975 -17.0917 -17.0917 -10.6853 -10.6853 -5.6729 -5.6695 -5.6232 -5.6203 -5.6067 -5.6060 -1.3494 -1.3490 -1.3375 -1.3371 -0.4132 -0.4123 -0.3507 -0.3495 -0.3244 -0.3242 1.2718 1.2721 1.2937 1.2949 1.3146 1.3148 3.7635 3.7636 6.0919 6.0922 6.2412 6.2427 6.3026 6.3027 k = 0.0326 0.0188 0.0532 ( 5967 PWs) bands (ev): -48.8896 -48.8896 -22.6265 -22.6265 -20.9100 -20.9100 -20.7310 -20.7310 -20.7309 -20.7309 -17.1168 -17.1161 -17.0965 -17.0957 -17.0915 -17.0915 -10.6976 -10.6976 -5.6706 -5.6688 -5.6219 -5.6203 -5.6106 -5.6103 -1.3485 -1.3482 -1.3409 -1.3406 -0.3878 -0.3871 -0.3431 -0.3423 -0.3230 -0.3229 1.2849 1.2851 1.3036 1.3046 1.3175 1.3175 3.7378 3.7378 6.0793 6.0795 6.2287 6.2295 6.2920 6.2921 k = 0.0245 0.0141 0.0399 ( 5967 PWs) bands (ev): -48.8896 -48.8896 -22.6271 -22.6271 -20.9100 -20.9100 -20.7310 -20.7310 -20.7309 -20.7309 -17.1148 -17.1145 -17.0942 -17.0939 -17.0913 -17.0913 -10.7072 -10.7072 -5.6696 -5.6688 -5.6203 -5.6196 -5.6137 -5.6136 -1.3478 -1.3476 -1.3435 -1.3433 -0.3697 -0.3693 -0.3353 -0.3348 -0.3215 -0.3214 1.2943 1.2944 1.3120 1.3128 1.3201 1.3201 3.7173 3.7173 6.0691 6.0692 6.2191 6.2194 6.2838 6.2839 k = 0.0163 0.0094 0.0266 ( 5963 PWs) bands (ev): -48.8896 -48.8896 -22.6276 -22.6276 -20.9100 -20.9100 -20.7309 -20.7309 -20.7309 -20.7309 -17.1136 -17.1135 -17.0925 -17.0924 -17.0912 -17.0912 -10.7141 -10.7141 -5.6693 -5.6691 -5.6189 -5.6187 -5.6159 -5.6159 -1.3473 -1.3472 -1.3454 -1.3452 -0.3592 -0.3591 -0.3273 -0.3271 -0.3201 -0.3201 1.3004 1.3004 1.3186 1.3191 1.3222 1.3223 3.7024 3.7024 6.0617 6.0618 6.2121 6.2122 6.2780 6.2782 k = 0.0082 0.0047 0.0133 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6278 -22.6278 -20.9100 -20.9100 -20.7309 -20.7309 -20.7309 -20.7309 -17.1129 -17.1129 -17.0915 -17.0914 -17.0911 -17.0911 -10.7182 -10.7182 -5.6693 -5.6693 -5.6180 -5.6180 -5.6173 -5.6172 -1.3470 -1.3469 -1.3465 -1.3464 -0.3543 -0.3543 -0.3211 -0.3211 -0.3192 -0.3192 1.3036 1.3036 1.3228 1.3231 1.3238 1.3238 3.6933 3.6933 6.0572 6.0572 6.2079 6.2079 6.2746 6.2749 k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6279 -22.6279 -20.9100 -20.9100 -20.7309 -20.7309 -20.7309 -20.7309 -17.1127 -17.1127 -17.0911 -17.0911 -17.0911 -17.0911 -10.7196 -10.7196 -5.6694 -5.6694 -5.6177 -5.6177 -5.6177 -5.6177 -1.3468 -1.3468 -1.3468 -1.3468 -0.3529 -0.3529 -0.3188 -0.3188 -0.3188 -0.3188 1.3046 1.3046 1.3243 1.3243 1.3244 1.3244 3.6903 3.6903 6.0557 6.0557 6.2065 6.2065 6.2735 6.2735 k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6279 -22.6279 -20.9100 -20.9100 -20.7309 -20.7309 -20.7309 -20.7309 -17.1127 -17.1127 -17.0911 -17.0911 -17.0911 -17.0911 -10.7196 -10.7196 -5.6694 -5.6694 -5.6177 -5.6177 -5.6177 -5.6177 -1.3468 -1.3468 -1.3468 -1.3468 -0.3529 -0.3529 -0.3188 -0.3188 -0.3188 -0.3188 1.3046 1.3046 1.3243 1.3243 1.3244 1.3244 3.6903 3.6903 6.0557 6.0557 6.2065 6.2065 6.2735 6.2735 k = 0.0132 0.0076 0.0054 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6278 -22.6278 -20.9100 -20.9100 -20.7309 -20.7309 -20.7309 -20.7309 -17.1129 -17.1129 -17.0915 -17.0915 -17.0911 -17.0911 -10.7182 -10.7182 -5.6693 -5.6693 -5.6179 -5.6179 -5.6173 -5.6173 -1.3468 -1.3467 -1.3467 -1.3466 -0.3543 -0.3543 -0.3211 -0.3211 -0.3191 -0.3191 1.3036 1.3036 1.3228 1.3230 1.3239 1.3239 3.6933 3.6933 6.0572 6.0572 6.2079 6.2079 6.2747 6.2748 k = 0.0263 0.0152 0.0107 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6276 -22.6276 -20.9100 -20.9100 -20.7309 -20.7309 -20.7309 -20.7309 -17.1135 -17.1135 -17.0925 -17.0925 -17.0912 -17.0912 -10.7142 -10.7142 -5.6692 -5.6692 -5.6186 -5.6186 -5.6161 -5.6161 -1.3464 -1.3463 -1.3463 -1.3461 -0.3592 -0.3592 -0.3271 -0.3271 -0.3198 -0.3198 1.3004 1.3004 1.3183 1.3188 1.3228 1.3228 3.7021 3.7021 6.0616 6.0616 6.2120 6.2120 6.2783 6.2783 k = 0.0395 0.0228 0.0161 ( 5967 PWs) bands (ev): -48.8896 -48.8896 -22.6271 -22.6271 -20.9100 -20.9100 -20.7309 -20.7309 -20.7309 -20.7309 -17.1146 -17.1146 -17.0941 -17.0941 -17.0913 -17.0913 -10.7075 -10.7075 -5.6691 -5.6691 -5.6196 -5.6196 -5.6142 -5.6142 -1.3458 -1.3456 -1.3456 -1.3454 -0.3702 -0.3702 -0.3340 -0.3340 -0.3210 -0.3210 1.2945 1.2945 1.3110 1.3118 1.3216 1.3216 3.7166 3.7166 6.0689 6.0689 6.2190 6.2190 6.2844 6.2844 k = 0.0526 0.0304 0.0215 ( 5967 PWs) bands (ev): -48.8896 -48.8896 -22.6265 -22.6265 -20.9100 -20.9100 -20.7309 -20.7309 -20.7309 -20.7309 -17.1164 -17.1164 -17.0960 -17.0960 -17.0914 -17.0914 -10.6981 -10.6981 -5.6694 -5.6694 -5.6205 -5.6205 -5.6115 -5.6114 -1.3448 -1.3447 -1.3447 -1.3443 -0.3893 -0.3893 -0.3396 -0.3396 -0.3226 -0.3226 1.2856 1.2856 1.3009 1.3019 1.3207 1.3207 3.7366 3.7366 6.0789 6.0789 6.2287 6.2287 6.2929 6.2929 k = 0.0658 0.0380 0.0269 ( 5955 PWs) bands (ev): -48.8896 -48.8896 -22.6258 -22.6258 -20.9100 -20.9100 -20.7309 -20.7309 -20.7308 -20.7308 -17.1190 -17.1190 -17.0981 -17.0981 -17.0916 -17.0916 -10.6861 -10.6861 -5.6704 -5.6704 -5.6211 -5.6211 -5.6080 -5.6079 -1.3436 -1.3434 -1.3434 -1.3429 -0.4162 -0.4162 -0.3438 -0.3438 -0.3248 -0.3248 1.2738 1.2738 1.2882 1.2895 1.3200 1.3200 3.7616 3.7616 6.0914 6.0914 6.2413 6.2413 6.3040 6.3040 k = 0.0789 0.0456 0.0322 ( 5955 PWs) bands (ev): -48.8896 -48.8896 -22.6248 -22.6248 -20.9100 -20.9100 -20.7309 -20.7309 -20.7308 -20.7308 -17.1228 -17.1228 -17.1000 -17.1000 -17.0918 -17.0918 -10.6716 -10.6716 -5.6726 -5.6726 -5.6209 -5.6209 -5.6038 -5.6037 -1.3421 -1.3418 -1.3418 -1.3413 -0.4496 -0.4496 -0.3476 -0.3476 -0.3274 -0.3274 1.2591 1.2591 1.2729 1.2744 1.3197 1.3197 3.7913 3.7913 6.1061 6.1061 6.2567 6.2567 6.3178 6.3178 k = 0.0921 0.0532 0.0376 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6238 -22.6238 -20.9100 -20.9100 -20.7309 -20.7309 -20.7308 -20.7308 -17.1277 -17.1277 -17.1016 -17.1016 -17.0921 -17.0921 -10.6547 -10.6547 -5.6763 -5.6763 -5.6195 -5.6195 -5.5989 -5.5988 -1.3402 -1.3400 -1.3400 -1.3393 -0.4886 -0.4886 -0.3515 -0.3515 -0.3306 -0.3306 1.2419 1.2419 1.2552 1.2569 1.3195 1.3195 3.8250 3.8250 6.1228 6.1228 6.2750 6.2750 6.3344 6.3344 k = 0.1053 0.0608 0.0430 ( 5955 PWs) bands (ev): -48.8896 -48.8896 -22.6225 -22.6225 -20.9099 -20.9099 -20.7309 -20.7309 -20.7308 -20.7308 -17.1338 -17.1338 -17.1030 -17.1030 -17.0923 -17.0923 -10.6354 -10.6354 -5.6818 -5.6818 -5.6167 -5.6167 -5.5933 -5.5933 -1.3380 -1.3378 -1.3378 -1.3370 -0.5324 -0.5324 -0.3556 -0.3556 -0.3343 -0.3343 1.2223 1.2223 1.2353 1.2372 1.3195 1.3195 3.8624 3.8624 6.1411 6.1411 6.2962 6.2962 6.3540 6.3540 k = 0.1184 0.0684 0.0483 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6212 -22.6212 -20.9099 -20.9099 -20.7310 -20.7309 -20.7307 -20.7307 -17.1410 -17.1410 -17.1041 -17.1041 -17.0927 -17.0927 -10.6139 -10.6139 -5.6889 -5.6889 -5.6127 -5.6127 -5.5871 -5.5870 -1.3355 -1.3353 -1.3353 -1.3343 -0.5805 -0.5805 -0.3601 -0.3601 -0.3386 -0.3386 1.2007 1.2007 1.2133 1.2154 1.3195 1.3195 3.9029 3.9029 6.1607 6.1607 6.3200 6.3200 6.3768 6.3768 k = 0.1316 0.0760 0.0537 ( 5967 PWs) bands (ev): -48.8896 -48.8896 -22.6197 -22.6197 -20.9099 -20.9099 -20.7310 -20.7310 -20.7307 -20.7307 -17.1491 -17.1491 -17.1050 -17.1050 -17.0930 -17.0930 -10.5902 -10.5902 -5.6976 -5.6976 -5.6075 -5.6075 -5.5803 -5.5802 -1.3326 -1.3324 -1.3324 -1.3313 -0.6321 -0.6321 -0.3651 -0.3651 -0.3434 -0.3434 1.1771 1.1771 1.1895 1.1917 1.3196 1.3196 3.9458 3.9458 6.1813 6.1813 6.3461 6.3461 6.4003 6.4018 k = 0.1447 0.0836 0.0591 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6181 -22.6181 -20.9099 -20.9099 -20.7309 -20.7309 -20.7307 -20.7307 -17.1580 -17.1580 -17.1058 -17.1058 -17.0934 -17.0934 -10.5645 -10.5645 -5.7076 -5.7076 -5.6014 -5.6014 -5.5729 -5.5728 -1.3294 -1.3292 -1.3292 -1.3279 -0.6867 -0.6867 -0.3706 -0.3706 -0.3489 -0.3488 1.1518 1.1518 1.1640 1.1664 1.3197 1.3197 3.9907 3.9907 6.2027 6.2027 6.3739 6.3739 6.4247 6.4262 k = 0.1579 0.0912 0.0645 ( 5979 PWs) bands (ev): -48.8896 -48.8896 -22.6163 -22.6163 -20.9099 -20.9099 -20.7310 -20.7310 -20.7307 -20.7307 -17.1676 -17.1676 -17.1065 -17.1065 -17.0938 -17.0938 -10.5370 -10.5370 -5.7189 -5.7189 -5.5945 -5.5945 -5.5650 -5.5649 -1.3257 -1.3257 -1.3257 -1.3242 -0.7438 -0.7438 -0.3767 -0.3767 -0.3549 -0.3548 1.1251 1.1251 1.1372 1.1397 1.3199 1.3199 4.0369 4.0369 6.2249 6.2249 6.4027 6.4027 6.4505 6.4521 k = 0.1711 0.0988 0.0698 ( 5970 PWs) bands (ev): -48.8896 -48.8896 -22.6145 -22.6145 -20.9098 -20.9098 -20.7310 -20.7310 -20.7306 -20.7306 -17.1778 -17.1778 -17.1072 -17.1072 -17.0942 -17.0942 -10.5078 -10.5078 -5.7312 -5.7312 -5.5868 -5.5868 -5.5566 -5.5565 -1.3217 -1.3217 -1.3217 -1.3201 -0.8029 -0.8029 -0.3834 -0.3834 -0.3616 -0.3615 1.0973 1.0973 1.1091 1.1118 1.3201 1.3201 4.0840 4.0840 6.2477 6.2477 6.4321 6.4322 6.4776 6.4792 k = 0.1842 0.1064 0.0752 ( 5967 PWs) bands (ev): -48.8896 -48.8896 -22.6126 -22.6126 -20.9098 -20.9098 -20.7310 -20.7310 -20.7305 -20.7305 -17.1885 -17.1885 -17.1078 -17.1078 -17.0947 -17.0947 -10.4770 -10.4770 -5.7445 -5.7445 -5.5786 -5.5786 -5.5478 -5.5477 -1.3173 -1.3173 -1.3172 -1.3155 -0.8633 -0.8633 -0.3907 -0.3907 -0.3689 -0.3688 1.0685 1.0685 1.0802 1.0829 1.3203 1.3203 4.1314 4.1314 6.2711 6.2711 6.4620 6.4620 6.5057 6.5074 k = 0.1974 0.1140 0.0806 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6106 -22.6106 -20.9098 -20.9098 -20.7310 -20.7310 -20.7305 -20.7305 -17.1995 -17.1995 -17.1084 -17.1084 -17.0951 -17.0951 -10.4449 -10.4449 -5.7588 -5.7588 -5.5699 -5.5699 -5.5386 -5.5385 -1.3125 -1.3125 -1.3123 -1.3105 -0.9247 -0.9247 -0.3986 -0.3986 -0.3769 -0.3767 1.0389 1.0389 1.0505 1.0533 1.3205 1.3205 4.1787 4.1787 6.2952 6.2952 6.4921 6.4921 6.5346 6.5364 k = 0.2105 0.1215 0.0859 ( 5964 PWs) bands (ev): -48.8896 -48.8896 -22.6086 -22.6086 -20.9097 -20.9097 -20.7310 -20.7310 -20.7304 -20.7304 -17.2109 -17.2109 -17.1090 -17.1090 -17.0956 -17.0956 -10.4116 -10.4116 -5.7738 -5.7738 -5.5608 -5.5608 -5.5291 -5.5290 -1.3073 -1.3073 -1.3070 -1.3051 -0.9865 -0.9865 -0.4072 -0.4072 -0.3856 -0.3854 1.0089 1.0089 1.0204 1.0232 1.3208 1.3208 4.2255 4.2255 6.3200 6.3200 6.5224 6.5224 6.5642 6.5659 k = 0.2237 0.1291 0.0913 ( 5970 PWs) bands (ev): -48.8896 -48.8896 -22.6065 -22.6065 -20.9097 -20.9097 -20.7310 -20.7310 -20.7304 -20.7304 -17.2225 -17.2225 -17.1096 -17.1096 -17.0961 -17.0961 -10.3773 -10.3773 -5.7896 -5.7896 -5.5514 -5.5514 -5.5194 -5.5192 -1.3016 -1.3016 -1.3013 -1.2993 -1.0484 -1.0484 -0.4166 -0.4166 -0.3950 -0.3947 0.9786 0.9786 0.9900 0.9929 1.3210 1.3210 4.2715 4.2715 6.3454 6.3454 6.5529 6.5529 6.5942 6.5960 k = 0.2368 0.1367 0.0967 ( 5970 PWs) bands (ev): -48.8896 -48.8896 -22.6044 -22.6044 -20.9097 -20.9097 -20.7310 -20.7310 -20.7303 -20.7303 -17.2342 -17.2342 -17.1102 -17.1102 -17.0966 -17.0966 -10.3423 -10.3423 -5.8059 -5.8059 -5.5418 -5.5418 -5.5095 -5.5093 -1.2955 -1.2955 -1.2950 -1.2929 -1.1100 -1.1100 -0.4266 -0.4266 -0.4051 -0.4048 0.9484 0.9484 0.9597 0.9626 1.3213 1.3213 4.3162 4.3162 6.3715 6.3715 6.5833 6.5833 6.6244 6.6262 k = 0.2500 0.1443 0.1021 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.6022 -22.6022 -20.9096 -20.9096 -20.7310 -20.7310 -20.7302 -20.7302 -17.2459 -17.2459 -17.1107 -17.1107 -17.0971 -17.0971 -10.3067 -10.3067 -5.8228 -5.8228 -5.5320 -5.5320 -5.4994 -5.4993 -1.2889 -1.2889 -1.2883 -1.2861 -1.1707 -1.1707 -0.4372 -0.4372 -0.4159 -0.4155 0.9184 0.9184 0.9296 0.9325 1.3216 1.3216 4.3594 4.3594 6.3981 6.3981 6.6137 6.6137 6.6546 6.6564 k = 0.2632 0.1519 0.1074 ( 5970 PWs) bands (ev): -48.8896 -48.8896 -22.6001 -22.6001 -20.9096 -20.9096 -20.7310 -20.7310 -20.7302 -20.7302 -17.2576 -17.2576 -17.1113 -17.1113 -17.0975 -17.0975 -10.2708 -10.2708 -5.8401 -5.8401 -5.5221 -5.5221 -5.4893 -5.4892 -1.2819 -1.2819 -1.2812 -1.2790 -1.2303 -1.2303 -0.4486 -0.4486 -0.4274 -0.4270 0.8888 0.8888 0.8999 0.9028 1.3218 1.3218 4.4008 4.4008 6.4251 6.4251 6.6438 6.6438 6.6846 6.6863 k = 0.2763 0.1595 0.1128 ( 5970 PWs) bands (ev): -48.8896 -48.8896 -22.5979 -22.5979 -20.9096 -20.9096 -20.7310 -20.7310 -20.7301 -20.7301 -17.2692 -17.2692 -17.1118 -17.1118 -17.0980 -17.0980 -10.2348 -10.2348 -5.8576 -5.8576 -5.5122 -5.5122 -5.4793 -5.4791 -1.2888 -1.2888 -1.2741 -1.2741 -1.2736 -1.2713 -0.4607 -0.4607 -0.4396 -0.4391 0.8598 0.8598 0.8710 0.8738 1.3221 1.3221 4.4403 4.4403 6.4524 6.4524 6.6735 6.6735 6.7142 6.7159 k = 0.2895 0.1671 0.1182 ( 5970 PWs) bands (ev): -48.8896 -48.8896 -22.5958 -22.5958 -20.9096 -20.9096 -20.7310 -20.7310 -20.7300 -20.7300 -17.2806 -17.2806 -17.1124 -17.1124 -17.0985 -17.0985 -10.1989 -10.1989 -5.8754 -5.8754 -5.5024 -5.5024 -5.4693 -5.4692 -1.3451 -1.3451 -1.2665 -1.2665 -1.2655 -1.2632 -0.4733 -0.4733 -0.4524 -0.4519 0.8317 0.8317 0.8429 0.8457 1.3223 1.3223 4.4776 4.4776 6.4799 6.4799 6.7025 6.7025 6.7433 6.7450 k = 0.3026 0.1747 0.1235 ( 5970 PWs) bands (ev): -48.8896 -48.8896 -22.5937 -22.5937 -20.9095 -20.9095 -20.7310 -20.7310 -20.7300 -20.7300 -17.2917 -17.2917 -17.1129 -17.1129 -17.0990 -17.0990 -10.1635 -10.1635 -5.8932 -5.8932 -5.4927 -5.4927 -5.4595 -5.4594 -1.3994 -1.3994 -1.2582 -1.2582 -1.2571 -1.2548 -0.4865 -0.4865 -0.4658 -0.4652 0.8046 0.8046 0.8158 0.8185 1.3226 1.3226 4.5128 4.5128 6.5074 6.5074 6.7308 6.7308 6.7716 6.7732 k = 0.3158 0.1823 0.1289 ( 5984 PWs) bands (ev): -48.8896 -48.8896 -22.5917 -22.5917 -20.9095 -20.9095 -20.7311 -20.7311 -20.7300 -20.7300 -17.3025 -17.3025 -17.1134 -17.1134 -17.0994 -17.0994 -10.1286 -10.1286 -5.9109 -5.9109 -5.4833 -5.4833 -5.4499 -5.4498 -1.4515 -1.4515 -1.2496 -1.2496 -1.2483 -1.2460 -0.5003 -0.5003 -0.4798 -0.4791 0.7787 0.7787 0.7899 0.7925 1.3228 1.3228 4.5456 4.5456 6.5346 6.5346 6.7580 6.7580 6.7989 6.8005 k = 0.3289 0.1899 0.1343 ( 5990 PWs) bands (ev): -48.8896 -48.8896 -22.5898 -22.5898 -20.9095 -20.9095 -20.7311 -20.7311 -20.7299 -20.7299 -17.3128 -17.3128 -17.1138 -17.1138 -17.0999 -17.0999 -10.0947 -10.0947 -5.9284 -5.9284 -5.4741 -5.4741 -5.4406 -5.4405 -1.5011 -1.5011 -1.2406 -1.2406 -1.2392 -1.2369 -0.5144 -0.5144 -0.4941 -0.4934 0.7542 0.7542 0.7654 0.7679 1.3231 1.3231 4.5760 4.5760 6.5614 6.5614 6.7842 6.7842 6.8252 6.8267 k = 0.3421 0.1975 0.1397 ( 5990 PWs) bands (ev): -48.8896 -48.8896 -22.5879 -22.5879 -20.9095 -20.9095 -20.7311 -20.7311 -20.7299 -20.7299 -17.3227 -17.3227 -17.1143 -17.1143 -17.1003 -17.1003 -10.0620 -10.0620 -5.9455 -5.9455 -5.4652 -5.4652 -5.4317 -5.4316 -1.5478 -1.5478 -1.2314 -1.2314 -1.2298 -1.2275 -0.5288 -0.5288 -0.5087 -0.5079 0.7311 0.7311 0.7424 0.7448 1.3233 1.3233 4.6041 4.6041 6.5875 6.5875 6.8092 6.8092 6.8502 6.8516 k = 0.3553 0.2051 0.1450 ( 5969 PWs) bands (ev): -48.8896 -48.8896 -22.5861 -22.5861 -20.9094 -20.9094 -20.7311 -20.7311 -20.7297 -20.7297 -17.3319 -17.3319 -17.1147 -17.1147 -17.1007 -17.1007 -10.0306 -10.0306 -5.9620 -5.9620 -5.4568 -5.4568 -5.4232 -5.4231 -1.5914 -1.5914 -1.2220 -1.2220 -1.2202 -1.2180 -0.5433 -0.5433 -0.5234 -0.5226 0.7096 0.7096 0.7210 0.7232 1.3236 1.3236 4.6298 4.6298 6.6127 6.6127 6.8327 6.8327 6.8738 6.8751 k = 0.3684 0.2127 0.1504 ( 5957 PWs) bands (ev): -48.8896 -48.8896 -22.5845 -22.5845 -20.9094 -20.9094 -20.7310 -20.7310 -20.7296 -20.7296 -17.3406 -17.3406 -17.1151 -17.1151 -17.1011 -17.1011 -10.0009 -10.0009 -5.9778 -5.9778 -5.4489 -5.4489 -5.4152 -5.4151 -1.6320 -1.6320 -1.2125 -1.2125 -1.2105 -1.2084 -0.5579 -0.5579 -0.5382 -0.5373 0.6898 0.6898 0.7012 0.7033 1.3238 1.3238 4.6530 4.6530 6.6367 6.6367 6.8547 6.8547 6.8958 6.8970 k = 0.3816 0.2203 0.1558 ( 5957 PWs) bands (ev): -48.8896 -48.8896 -22.5829 -22.5829 -20.9093 -20.9093 -20.7310 -20.7310 -20.7296 -20.7296 -17.3487 -17.3487 -17.1155 -17.1155 -17.1014 -17.1014 -9.9732 -9.9732 -5.9928 -5.9928 -5.4415 -5.4415 -5.4077 -5.4076 -1.6691 -1.6691 -1.2031 -1.2031 -1.2009 -1.1988 -0.5722 -0.5722 -0.5527 -0.5518 0.6717 0.6717 0.6832 0.6851 1.3240 1.3240 4.6739 4.6739 6.6593 6.6593 6.8749 6.8749 6.9162 6.9173 k = 0.3947 0.2279 0.1612 ( 5963 PWs) bands (ev): -48.8896 -48.8896 -22.5815 -22.5815 -20.9093 -20.9093 -20.7310 -20.7310 -20.7296 -20.7296 -17.3560 -17.3560 -17.1158 -17.1158 -17.1017 -17.1017 -9.9476 -9.9476 -6.0067 -6.0067 -5.4347 -5.4347 -5.4009 -5.4008 -1.7028 -1.7028 -1.1939 -1.1939 -1.1915 -1.1895 -0.5862 -0.5862 -0.5668 -0.5659 0.6554 0.6554 0.6670 0.6687 1.3243 1.3243 4.6924 4.6924 6.6802 6.6802 6.8934 6.8934 6.9347 6.9357 k = 0.4079 0.2355 0.1665 ( 5966 PWs) bands (ev): -48.8896 -48.8896 -22.5802 -22.5802 -20.9093 -20.9093 -20.7310 -20.7310 -20.7296 -20.7296 -17.3626 -17.3626 -17.1161 -17.1161 -17.1020 -17.1020 -9.9244 -9.9244 -6.0195 -6.0195 -5.4286 -5.4286 -5.3947 -5.3946 -1.7328 -1.7328 -1.1850 -1.1850 -1.1825 -1.1806 -0.5994 -0.5994 -0.5802 -0.5793 0.6409 0.6409 0.6527 0.6542 1.3244 1.3244 4.7086 4.7086 6.6992 6.6992 6.9100 6.9100 6.9513 6.9522 k = 0.4211 0.2431 0.1719 ( 5969 PWs) bands (ev): -48.8896 -48.8896 -22.5791 -22.5791 -20.9093 -20.9093 -20.7310 -20.7310 -20.7295 -20.7295 -17.3683 -17.3683 -17.1163 -17.1163 -17.1023 -17.1023 -9.9038 -9.9038 -6.0309 -6.0309 -5.4233 -5.4233 -5.3893 -5.3892 -1.7590 -1.7590 -1.1767 -1.1767 -1.1739 -1.1723 -0.6117 -0.6117 -0.5925 -0.5917 0.6283 0.6283 0.6402 0.6415 1.3246 1.3246 4.7226 4.7226 6.7162 6.7162 6.9245 6.9245 6.9659 6.9667 k = 0.4342 0.2507 0.1773 ( 5975 PWs) bands (ev): -48.8896 -48.8896 -22.5781 -22.5781 -20.9093 -20.9093 -20.7311 -20.7311 -20.7295 -20.7295 -17.3733 -17.3733 -17.1166 -17.1166 -17.1025 -17.1025 -9.8860 -9.8860 -6.0408 -6.0408 -5.4186 -5.4186 -5.3846 -5.3845 -1.7814 -1.7814 -1.1691 -1.1691 -1.1662 -1.1647 -0.6227 -0.6227 -0.6037 -0.6030 0.6176 0.6176 0.6297 0.6308 1.3247 1.3247 4.7343 4.7343 6.7308 6.7308 6.9370 6.9370 6.9785 6.9791 k = 0.4474 0.2583 0.1826 ( 5975 PWs) bands (ev): -48.8896 -48.8896 -22.5774 -22.5774 -20.9093 -20.9093 -20.7311 -20.7311 -20.7295 -20.7295 -17.3774 -17.3774 -17.1167 -17.1167 -17.1027 -17.1027 -9.8712 -9.8712 -6.0491 -6.0491 -5.4148 -5.4148 -5.3807 -5.3807 -1.7998 -1.7998 -1.1625 -1.1625 -1.1594 -1.1582 -0.6323 -0.6323 -0.6133 -0.6127 0.6089 0.6089 0.6210 0.6219 1.3248 1.3248 4.7438 4.7438 6.7431 6.7431 6.9473 6.9473 6.9888 6.9894 k = 0.4605 0.2659 0.1880 ( 5963 PWs) bands (ev): -48.8896 -48.8896 -22.5767 -22.5767 -20.9092 -20.9092 -20.7310 -20.7310 -20.7294 -20.7294 -17.3806 -17.3806 -17.1169 -17.1169 -17.1028 -17.1028 -9.8596 -9.8596 -6.0557 -6.0557 -5.4117 -5.4117 -5.3777 -5.3776 -1.8142 -1.8142 -1.1571 -1.1571 -1.1538 -1.1528 -0.6401 -0.6401 -0.6211 -0.6206 0.6021 0.6021 0.6144 0.6151 1.3249 1.3249 4.7512 4.7512 6.7527 6.7527 6.9553 6.9553 6.9970 6.9974 k = 0.4737 0.2735 0.1934 ( 5966 PWs) bands (ev): -48.8896 -48.8896 -22.5763 -22.5763 -20.9093 -20.9093 -20.7311 -20.7311 -20.7294 -20.7294 -17.3829 -17.3829 -17.1170 -17.1170 -17.1029 -17.1029 -9.8511 -9.8511 -6.0605 -6.0605 -5.4095 -5.4095 -5.3755 -5.3754 -1.8245 -1.8245 -1.1530 -1.1530 -1.1495 -1.1489 -0.6459 -0.6459 -0.6268 -0.6265 0.5972 0.5972 0.6096 0.6101 1.3249 1.3249 4.7565 4.7565 6.7597 6.7597 6.9611 6.9611 7.0028 7.0031 k = 0.4868 0.2811 0.1988 ( 5954 PWs) bands (ev): -48.8896 -48.8896 -22.5760 -22.5760 -20.9092 -20.9092 -20.7310 -20.7310 -20.7294 -20.7294 -17.3843 -17.3843 -17.1171 -17.1171 -17.1030 -17.1030 -9.8461 -9.8461 -6.0634 -6.0634 -5.4082 -5.4082 -5.3741 -5.3741 -1.8307 -1.8307 -1.1505 -1.1505 -1.1469 -1.1465 -0.6494 -0.6494 -0.6303 -0.6301 0.5943 0.5943 0.6068 0.6071 1.3250 1.3250 4.7596 4.7596 6.7639 6.7639 6.9647 6.9647 7.0064 7.0066 k = 0.5000 0.2887 0.2041 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5759 -22.5759 -20.9092 -20.9092 -20.7310 -20.7310 -20.7294 -20.7294 -17.3847 -17.3847 -17.1171 -17.1171 -17.1030 -17.1030 -9.8443 -9.8443 -6.0643 -6.0643 -5.4078 -5.4078 -5.3736 -5.3736 -1.8328 -1.8328 -1.1497 -1.1497 -1.1458 -1.1458 -0.6506 -0.6506 -0.6314 -0.6314 0.5934 0.5934 0.6060 0.6060 1.3250 1.3250 4.7607 4.7607 6.7654 6.7654 6.9658 6.9658 7.0077 7.0077 k = 0.5000 0.2887 0.2041 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5759 -22.5759 -20.9092 -20.9092 -20.7310 -20.7310 -20.7294 -20.7294 -17.3847 -17.3847 -17.1171 -17.1171 -17.1030 -17.1030 -9.8443 -9.8443 -6.0643 -6.0643 -5.4078 -5.4078 -5.3736 -5.3736 -1.8328 -1.8328 -1.1497 -1.1497 -1.1458 -1.1458 -0.6506 -0.6506 -0.6314 -0.6314 0.5934 0.5934 0.6060 0.6060 1.3250 1.3250 4.7607 4.7607 6.7654 6.7654 6.9658 6.9658 7.0077 7.0077 k = 0.5046 0.2753 0.2117 ( 5962 PWs) bands (ev): -48.8896 -48.8896 -22.5759 -22.5759 -20.9093 -20.9092 -20.7310 -20.7310 -20.7294 -20.7294 -17.3854 -17.3844 -17.1177 -17.1166 -17.1030 -17.1030 -9.8435 -9.8434 -6.0678 -6.0639 -5.4092 -5.4050 -5.3730 -5.3730 -1.8327 -1.8327 -1.1502 -1.1502 -1.1464 -1.1464 -0.6502 -0.6500 -0.6310 -0.6310 0.5923 0.5923 0.6050 0.6050 1.3238 1.3238 4.7631 4.7634 6.7636 6.7669 6.9647 6.9679 7.0081 7.0082 k = 0.5093 0.2619 0.2192 ( 5966 PWs) bands (ev): -48.8896 -48.8896 -22.5757 -22.5757 -20.9093 -20.9092 -20.7311 -20.7311 -20.7295 -20.7294 -17.3863 -17.3843 -17.1184 -17.1161 -17.1032 -17.1032 -9.8407 -9.8405 -6.0743 -6.0666 -5.4093 -5.4011 -5.3710 -5.3708 -1.8325 -1.8324 -1.1519 -1.1519 -1.1482 -1.1482 -0.6488 -0.6485 -0.6295 -0.6295 0.5885 0.5887 0.6026 0.6028 1.3201 1.3201 4.7707 4.7713 6.7616 6.7682 6.9644 6.9711 7.0096 7.0098 k = 0.5139 0.2486 0.2268 ( 5966 PWs) bands (ev): -48.8896 -48.8896 -22.5755 -22.5755 -20.9093 -20.9092 -20.7311 -20.7311 -20.7295 -20.7294 -17.3876 -17.3846 -17.1192 -17.1158 -17.1034 -17.1034 -9.8361 -9.8358 -6.0837 -6.0723 -5.4079 -5.3963 -5.3678 -5.3669 -1.8320 -1.8319 -1.1546 -1.1546 -1.1510 -1.1510 -0.6467 -0.6462 -0.6271 -0.6269 0.5810 0.5814 0.6000 0.6004 1.3141 1.3141 4.7832 4.7841 6.7594 6.7692 6.9650 6.9753 7.0121 7.0127 k = 0.5185 0.2352 0.2344 ( 5966 PWs) bands (ev): -48.8896 -48.8896 -22.5751 -22.5751 -20.9094 -20.9092 -20.7311 -20.7311 -20.7296 -20.7294 -17.3891 -17.3852 -17.1200 -17.1155 -17.1037 -17.1036 -9.8296 -9.8293 -6.0957 -6.0809 -5.4052 -5.3910 -5.3634 -5.3613 -1.8314 -1.8313 -1.1584 -1.1583 -1.1549 -1.1549 -0.6442 -0.6433 -0.6235 -0.6231 0.5697 0.5704 0.5975 0.5981 1.3057 1.3058 4.8006 4.8018 6.7569 6.7698 6.9661 6.9803 7.0158 7.0171 k = 0.5231 0.2219 0.2419 ( 5964 PWs) bands (ev): -48.8896 -48.8896 -22.5747 -22.5747 -20.9095 -20.9092 -20.7311 -20.7311 -20.7297 -20.7294 -17.3909 -17.3861 -17.1210 -17.1154 -17.1042 -17.1039 -9.8214 -9.8211 -6.1101 -6.0922 -5.4012 -5.3853 -5.3578 -5.3540 -1.8306 -1.8304 -1.1631 -1.1629 -1.1598 -1.1596 -0.6416 -0.6404 -0.6186 -0.6179 0.5552 0.5562 0.5949 0.5958 1.2952 1.2954 4.8225 4.8240 6.7541 6.7701 6.9677 6.9858 7.0207 7.0230 k = 0.5278 0.2085 0.2495 ( 5963 PWs) bands (ev): -48.8896 -48.8896 -22.5741 -22.5741 -20.9095 -20.9093 -20.7312 -20.7312 -20.7297 -20.7295 -17.3930 -17.3872 -17.1220 -17.1153 -17.1047 -17.1043 -9.8115 -9.8111 -6.1266 -6.1061 -5.3962 -5.3794 -5.3511 -5.3452 -1.8296 -1.8294 -1.1688 -1.1684 -1.1655 -1.1651 -0.6394 -0.6377 -0.6124 -0.6115 0.5382 0.5393 0.5921 0.5932 1.2827 1.2829 4.8486 4.8503 6.7509 6.7699 6.9697 6.9917 7.0273 7.0305 k = 0.5324 0.1951 0.2570 ( 5969 PWs) bands (ev): -48.8896 -48.8896 -22.5735 -22.5735 -20.9096 -20.9093 -20.7312 -20.7312 -20.7298 -20.7295 -17.3953 -17.3887 -17.1231 -17.1152 -17.1053 -17.1047 -9.8001 -9.7995 -6.1451 -6.1221 -5.3902 -5.3732 -5.3434 -5.3351 -1.8285 -1.8283 -1.1754 -1.1747 -1.1719 -1.1711 -0.6377 -0.6357 -0.6050 -0.6038 0.5191 0.5205 0.5888 0.5901 1.2682 1.2685 4.8785 4.8804 6.7473 6.7691 6.9721 6.9977 7.0356 7.0396 k = 0.5370 0.1818 0.2646 ( 5963 PWs) bands (ev): -48.8896 -48.8896 -22.5728 -22.5728 -20.9097 -20.9093 -20.7313 -20.7312 -20.7299 -20.7296 -17.3979 -17.3905 -17.1242 -17.1152 -17.1059 -17.1052 -9.7870 -9.7865 -6.1651 -6.1401 -5.3835 -5.3666 -5.3349 -5.3241 -1.8273 -1.8270 -1.1829 -1.1817 -1.1787 -1.1775 -0.6368 -0.6345 -0.5964 -0.5951 0.4987 0.5002 0.5851 0.5866 1.2522 1.2525 4.9118 4.9139 6.7431 6.7676 6.9749 7.0036 7.0457 7.0502 k = 0.5417 0.1684 0.2722 ( 5955 PWs) bands (ev): -48.8896 -48.8896 -22.5721 -22.5721 -20.9097 -20.9094 -20.7313 -20.7313 -20.7300 -20.7296 -17.4006 -17.3925 -17.1254 -17.1153 -17.1066 -17.1056 -9.7726 -9.7720 -6.1865 -6.1598 -5.3761 -5.3596 -5.3255 -5.3124 -1.8259 -1.8256 -1.1912 -1.1896 -1.1858 -1.1842 -0.6369 -0.6343 -0.5869 -0.5855 0.4776 0.4793 0.5808 0.5824 1.2346 1.2350 4.9481 4.9503 6.7384 6.7653 6.9782 7.0096 7.0574 7.0622 k = 0.5463 0.1550 0.2797 ( 5951 PWs) bands (ev): -48.8896 -48.8896 -22.5712 -22.5712 -20.9098 -20.9094 -20.7314 -20.7313 -20.7301 -20.7297 -17.4036 -17.3948 -17.1265 -17.1154 -17.1074 -17.1061 -9.7569 -9.7563 -6.2090 -6.1809 -5.3682 -5.3522 -5.3156 -5.3003 -1.8244 -1.8241 -1.2001 -1.1982 -1.1930 -1.1911 -0.6382 -0.6353 -0.5768 -0.5753 0.4564 0.4582 0.5758 0.5777 1.2159 1.2163 4.9867 4.9891 6.7330 6.7621 6.9821 7.0157 7.0704 7.0754 k = 0.5509 0.1417 0.2873 ( 5956 PWs) bands (ev): -48.8896 -48.8896 -22.5704 -22.5703 -20.9099 -20.9095 -20.7315 -20.7314 -20.7302 -20.7297 -17.4067 -17.3973 -17.1277 -17.1156 -17.1082 -17.1066 -9.7401 -9.7395 -6.2324 -6.2030 -5.3599 -5.3443 -5.3052 -5.2879 -1.8228 -1.8225 -1.2097 -1.2075 -1.2001 -1.1980 -0.6409 -0.6378 -0.5662 -0.5646 0.4357 0.4377 0.5701 0.5722 1.1961 1.1967 5.0273 5.0298 6.7269 6.7580 6.9867 7.0221 7.0846 7.0896 k = 0.5556 0.1283 0.2948 ( 5950 PWs) bands (ev): -48.8896 -48.8896 -22.5694 -22.5694 -20.9100 -20.9095 -20.7316 -20.7314 -20.7302 -20.7298 -17.4100 -17.4000 -17.1288 -17.1158 -17.1090 -17.1071 -9.7224 -9.7217 -6.2564 -6.2261 -5.3512 -5.3361 -5.2945 -5.2755 -1.8211 -1.8208 -1.2198 -1.2173 -1.2072 -1.2048 -0.6452 -0.6419 -0.5552 -0.5536 0.4161 0.4183 0.5637 0.5660 1.1758 1.1764 5.0694 5.0718 6.7201 6.7528 6.9921 7.0289 7.0997 7.1046 k = 0.5602 0.1149 0.3024 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5685 -22.5684 -20.9101 -20.9096 -20.7317 -20.7315 -20.7303 -20.7299 -17.4134 -17.4029 -17.1300 -17.1160 -17.1098 -17.1076 -9.7038 -9.7031 -6.2807 -6.2497 -5.3422 -5.3275 -5.2836 -5.2633 -1.8194 -1.8189 -1.2303 -1.2277 -1.2140 -1.2115 -0.6513 -0.6478 -0.5442 -0.5425 0.3984 0.4007 0.5564 0.5590 1.1550 1.1558 5.1124 5.1148 6.7125 6.7466 6.9984 7.0362 7.1154 7.1202 k = 0.5648 0.1016 0.3100 ( 5947 PWs) bands (ev): -48.8896 -48.8896 -22.5675 -22.5675 -20.9102 -20.9096 -20.7318 -20.7316 -20.7304 -20.7300 -17.4169 -17.4059 -17.1310 -17.1163 -17.1106 -17.1081 -9.6846 -9.6839 -6.3053 -6.2737 -5.3330 -5.3186 -5.2727 -5.2513 -1.8175 -1.8171 -1.2414 -1.2386 -1.2205 -1.2178 -0.6593 -0.6555 -0.5332 -0.5315 0.3829 0.3852 0.5483 0.5511 1.1342 1.1351 5.1558 5.1582 6.7041 6.7392 7.0055 7.0440 7.1316 7.1362 k = 0.5694 0.0882 0.3175 ( 5945 PWs) bands (ev): -48.8896 -48.8896 -22.5665 -22.5665 -20.9103 -20.9097 -20.7319 -20.7317 -20.7305 -20.7300 -17.4204 -17.4091 -17.1320 -17.1166 -17.1114 -17.1086 -9.6650 -9.6642 -6.3298 -6.2978 -5.3236 -5.3095 -5.2619 -5.2396 -1.8156 -1.8151 -1.2528 -1.2499 -1.2265 -1.2237 -0.6691 -0.6652 -0.5224 -0.5207 0.3700 0.3725 0.5394 0.5424 1.1135 1.1146 5.1992 5.2014 6.6949 6.7308 7.0134 7.0524 7.1480 7.1525 k = 0.5741 0.0748 0.3251 ( 5952 PWs) bands (ev): -48.8896 -48.8896 -22.5655 -22.5654 -20.9104 -20.9098 -20.7320 -20.7318 -20.7306 -20.7301 -17.4240 -17.4123 -17.1329 -17.1169 -17.1121 -17.1091 -9.6451 -9.6444 -6.3540 -6.3217 -5.3141 -5.3003 -5.2513 -5.2283 -1.8136 -1.8131 -1.2648 -1.2617 -1.2321 -1.2291 -0.6808 -0.6767 -0.5120 -0.5103 0.3601 0.3627 0.5297 0.5328 1.0934 1.0945 5.2421 5.2441 6.6849 6.7213 7.0223 7.0613 7.1645 7.1689 k = 0.5787 0.0615 0.3326 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5645 -22.5644 -20.9105 -20.9099 -20.7321 -20.7318 -20.7306 -20.7302 -17.4275 -17.4156 -17.1338 -17.1173 -17.1128 -17.1096 -9.6253 -9.6246 -6.3778 -6.3453 -5.3047 -5.2909 -5.2409 -5.2176 -1.8115 -1.8109 -1.2771 -1.2740 -1.2369 -1.2339 -0.6941 -0.6899 -0.5021 -0.5005 0.3534 0.3561 0.5192 0.5225 1.0740 1.0752 5.2840 5.2858 6.6741 6.7108 7.0319 7.0708 7.1809 7.1851 k = 0.5833 0.0481 0.3402 ( 5943 PWs) bands (ev): -48.8896 -48.8896 -22.5635 -22.5635 -20.9106 -20.9099 -20.7322 -20.7319 -20.7307 -20.7303 -17.4309 -17.4189 -17.1345 -17.1177 -17.1135 -17.1100 -9.6058 -9.6051 -6.4009 -6.3684 -5.2953 -5.2816 -5.2310 -5.2074 -1.8093 -1.8087 -1.2898 -1.2867 -1.2411 -1.2379 -0.7088 -0.7045 -0.4930 -0.4914 0.3500 0.3527 0.5080 0.5115 1.0555 1.0569 5.3245 5.3260 6.6625 6.6993 7.0423 7.0809 7.1969 7.2010 k = 0.5880 0.0347 0.3478 ( 5943 PWs) bands (ev): -48.8896 -48.8896 -22.5625 -22.5625 -20.9107 -20.9100 -20.7323 -20.7320 -20.7307 -20.7304 -17.4343 -17.4221 -17.1352 -17.1180 -17.1140 -17.1105 -9.5867 -9.5860 -6.4230 -6.3906 -5.2860 -5.2724 -5.2216 -5.1979 -1.8070 -1.8063 -1.3030 -1.2998 -1.2444 -1.2412 -0.7246 -0.7201 -0.4849 -0.4832 0.3498 0.3525 0.4962 0.4999 1.0382 1.0397 5.3631 5.3644 6.6502 6.6869 7.0534 7.0914 7.2124 7.2165 k = 0.5926 0.0214 0.3553 ( 5939 PWs) bands (ev): -48.8896 -48.8896 -22.5616 -22.5616 -20.9107 -20.9101 -20.7324 -20.7321 -20.7308 -20.7304 -17.4375 -17.4253 -17.1357 -17.1184 -17.1145 -17.1109 -9.5683 -9.5677 -6.4441 -6.4118 -5.2770 -5.2634 -5.2126 -5.1891 -1.8045 -1.8038 -1.3166 -1.3134 -1.2467 -1.2435 -0.7410 -0.7365 -0.4779 -0.4763 0.3528 0.3555 0.4842 0.4879 1.0221 1.0237 5.3996 5.4005 6.6373 6.6737 7.0651 7.1024 7.2273 7.2313 k = 0.5972 0.0080 0.3629 ( 5939 PWs) bands (ev): -48.8896 -48.8896 -22.5608 -22.5607 -20.9108 -20.9101 -20.7325 -20.7321 -20.7309 -20.7305 -17.4405 -17.4283 -17.1362 -17.1188 -17.1150 -17.1113 -9.5510 -9.5504 -6.4638 -6.4318 -5.2683 -5.2546 -5.2043 -5.1810 -1.8019 -1.8011 -1.3305 -1.3274 -1.2482 -1.2448 -0.7578 -0.7532 -0.4722 -0.4706 0.3588 0.3615 0.4720 0.4759 1.0075 1.0091 5.4335 5.4341 6.6238 6.6598 7.0773 7.1137 7.2414 7.2453 k = 0.6019-0.0053 0.3704 ( 5939 PWs) bands (ev): -48.8896 -48.8896 -22.5600 -22.5599 -20.9109 -20.9102 -20.7326 -20.7322 -20.7309 -20.7306 -17.4432 -17.4311 -17.1365 -17.1192 -17.1153 -17.1117 -9.5348 -9.5343 -6.4820 -6.4503 -5.2601 -5.2462 -5.1966 -5.1738 -1.7990 -1.7982 -1.3449 -1.3418 -1.2485 -1.2452 -0.7743 -0.7698 -0.4680 -0.4664 0.3676 0.3702 0.4601 0.4639 0.9943 0.9960 5.4645 5.4647 6.6098 6.6453 7.0899 7.1252 7.2546 7.2583 k = 0.6065-0.0187 0.3780 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5592 -22.5592 -20.9110 -20.9103 -20.7327 -20.7323 -20.7310 -20.7307 -17.4457 -17.4337 -17.1367 -17.1196 -17.1156 -17.1120 -9.5202 -9.5197 -6.4985 -6.4671 -5.2523 -5.2382 -5.1897 -5.1674 -1.7959 -1.7950 -1.3595 -1.3565 -1.2477 -1.2444 -0.7904 -0.7859 -0.4656 -0.4640 0.3789 0.3814 0.4488 0.4525 0.9824 0.9842 5.4921 5.4923 6.5955 6.6302 7.1027 7.1368 7.2666 7.2703 k = 0.6111-0.0321 0.3856 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5586 -22.5586 -20.9111 -20.9104 -20.7328 -20.7323 -20.7311 -20.7308 -17.4479 -17.4360 -17.1369 -17.1200 -17.1158 -17.1123 -9.5073 -9.5068 -6.5131 -6.4822 -5.2452 -5.2308 -5.1834 -5.1619 -1.7924 -1.7915 -1.3743 -1.3715 -1.2458 -1.2424 -0.8056 -0.8012 -0.4651 -0.4635 0.3925 0.3948 0.4385 0.4420 0.9720 0.9738 5.5161 5.5166 6.5809 6.6148 7.1156 7.1485 7.2774 7.2810 k = 0.6157-0.0454 0.3931 ( 5938 PWs) bands (ev): -48.8896 -48.8896 -22.5581 -22.5580 -20.9111 -20.9104 -20.7329 -20.7324 -20.7311 -20.7308 -17.4498 -17.4380 -17.1369 -17.1204 -17.1159 -17.1126 -9.4963 -9.4959 -6.5256 -6.4952 -5.2387 -5.2240 -5.1780 -5.1573 -1.7885 -1.7876 -1.3892 -1.3865 -1.2426 -1.2392 -0.8198 -0.8154 -0.4667 -0.4651 0.4079 0.4094 0.4301 0.4328 0.9630 0.9648 5.5364 5.5373 6.5662 6.5991 7.1283 7.1599 7.2869 7.2904 k = 0.6204-0.0588 0.4007 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5576 -22.5576 -20.9111 -20.9105 -20.7329 -20.7324 -20.7311 -20.7309 -17.4512 -17.4396 -17.1369 -17.1207 -17.1160 -17.1128 -9.4876 -9.4872 -6.5358 -6.5060 -5.2329 -5.2180 -5.1734 -5.1537 -1.7841 -1.7832 -1.4040 -1.4016 -1.2381 -1.2347 -0.8325 -0.8284 -0.4704 -0.4688 0.4172 0.4218 0.4285 0.4319 0.9552 0.9570 5.5529 5.5540 6.5514 6.5833 7.1408 7.1710 7.2950 7.2984 k = 0.6250-0.0722 0.4082 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5573 -22.5573 -20.9112 -20.9105 -20.7330 -20.7324 -20.7312 -20.7310 -17.4522 -17.4408 -17.1368 -17.1210 -17.1160 -17.1130 -9.4812 -9.4808 -6.5437 -6.5145 -5.2280 -5.2127 -5.1697 -5.1510 -1.7791 -1.7781 -1.4187 -1.4164 -1.2324 -1.2289 -0.8438 -0.8399 -0.4765 -0.4748 0.4132 0.4179 0.4454 0.4489 0.9487 0.9504 5.5653 5.5667 6.5368 6.5674 7.1527 7.1816 7.3014 7.3048 k = 0.6250-0.0722 0.4082 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5573 -22.5573 -20.9112 -20.9105 -20.7330 -20.7324 -20.7312 -20.7310 -17.4522 -17.4408 -17.1368 -17.1210 -17.1160 -17.1130 -9.4812 -9.4808 -6.5437 -6.5145 -5.2280 -5.2127 -5.1697 -5.1510 -1.7791 -1.7781 -1.4187 -1.4164 -1.2324 -1.2289 -0.8438 -0.8399 -0.4765 -0.4748 0.4132 0.4179 0.4454 0.4489 0.9487 0.9504 5.5653 5.5667 6.5368 6.5674 7.1527 7.1816 7.3014 7.3048 k = 0.6172-0.0677 0.4210 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5573 -22.5573 -20.9112 -20.9105 -20.7330 -20.7324 -20.7312 -20.7310 -17.4523 -17.4409 -17.1368 -17.1210 -17.1160 -17.1130 -9.4808 -9.4805 -6.5440 -6.5148 -5.2285 -5.2122 -5.1696 -5.1508 -1.7792 -1.7782 -1.4191 -1.4163 -1.2317 -1.2282 -0.8452 -0.8413 -0.4754 -0.4737 0.4110 0.4171 0.4469 0.4521 0.9467 0.9484 5.5664 5.5678 6.5369 6.5678 7.1522 7.1812 7.3015 7.3049 k = 0.6094-0.0631 0.4338 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5572 -22.5572 -20.9112 -20.9105 -20.7330 -20.7324 -20.7312 -20.7310 -17.4524 -17.4410 -17.1368 -17.1211 -17.1161 -17.1130 -9.4799 -9.4795 -6.5450 -6.5156 -5.2299 -5.2108 -5.1692 -5.1502 -1.7795 -1.7786 -1.4202 -1.4162 -1.2298 -1.2258 -0.8494 -0.8455 -0.4720 -0.4703 0.4066 0.4143 0.4521 0.4592 0.9408 0.9427 5.5695 5.5710 6.5375 6.5688 7.1506 7.1799 7.3017 7.3052 k = 0.6016-0.0586 0.4465 ( 5938 PWs) bands (ev): -48.8896 -48.8896 -22.5572 -22.5572 -20.9112 -20.9105 -20.7330 -20.7324 -20.7312 -20.7309 -17.4527 -17.4412 -17.1368 -17.1211 -17.1162 -17.1131 -9.4783 -9.4779 -6.5466 -6.5169 -5.2318 -5.2091 -5.1686 -5.1493 -1.7800 -1.7791 -1.4217 -1.4163 -1.2267 -1.2221 -0.8560 -0.8523 -0.4667 -0.4650 0.4020 0.4104 0.4603 0.4681 0.9312 0.9332 5.5746 5.5763 6.5384 6.5705 7.1480 7.1778 7.3020 7.3057 k = 0.5938-0.0541 0.4593 ( 5938 PWs) bands (ev): -48.8896 -48.8896 -22.5571 -22.5571 -20.9112 -20.9105 -20.7331 -20.7323 -20.7312 -20.7309 -17.4530 -17.4414 -17.1368 -17.1212 -17.1163 -17.1131 -9.4762 -9.4758 -6.5488 -6.5188 -5.2337 -5.2073 -5.1676 -5.1480 -1.7807 -1.7798 -1.4233 -1.4166 -1.2225 -1.2172 -0.8647 -0.8613 -0.4597 -0.4580 0.3978 0.4066 0.4700 0.4783 0.9180 0.9202 5.5814 5.5834 6.5397 6.5729 7.1444 7.1749 7.3025 7.3064 k = 0.5859-0.0496 0.4720 ( 5944 PWs) bands (ev): -48.8896 -48.8896 -22.5570 -22.5570 -20.9112 -20.9105 -20.7332 -20.7323 -20.7313 -20.7309 -17.4535 -17.4418 -17.1368 -17.1214 -17.1164 -17.1132 -9.4736 -9.4732 -6.5515 -6.5210 -5.2357 -5.2057 -5.1662 -5.1467 -1.7816 -1.7806 -1.4250 -1.4169 -1.2175 -1.2113 -0.8752 -0.8721 -0.4515 -0.4497 0.3943 0.4033 0.4809 0.4893 0.9014 0.9038 5.5898 5.5921 6.5414 6.5759 7.1398 7.1712 7.3032 7.3073 k = 0.5781-0.0451 0.4848 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5568 -22.5568 -20.9112 -20.9105 -20.7332 -20.7323 -20.7312 -20.7309 -17.4540 -17.4421 -17.1368 -17.1216 -17.1165 -17.1134 -9.4705 -9.4701 -6.5546 -6.5237 -5.2375 -5.2042 -5.1644 -5.1451 -1.7827 -1.7817 -1.4266 -1.4171 -1.2118 -1.2046 -0.8869 -0.8842 -0.4423 -0.4406 0.3916 0.4008 0.4927 0.5012 0.8819 0.8846 5.5994 5.6020 6.5434 6.5795 7.1345 7.1670 7.3041 7.3084 k = 0.5703-0.0406 0.4976 ( 5934 PWs) bands (ev): -48.8896 -48.8896 -22.5567 -22.5567 -20.9112 -20.9105 -20.7333 -20.7322 -20.7312 -20.7308 -17.4545 -17.4426 -17.1369 -17.1218 -17.1166 -17.1135 -9.4671 -9.4667 -6.5580 -6.5266 -5.2392 -5.2030 -5.1623 -5.1436 -1.7839 -1.7828 -1.4279 -1.4172 -1.2058 -1.1974 -0.8995 -0.8970 -0.4326 -0.4309 0.3898 0.3990 0.5052 0.5137 0.8598 0.8627 5.6098 5.6128 6.5458 6.5837 7.1285 7.1622 7.3052 7.3097 k = 0.5625-0.0361 0.5103 ( 5926 PWs) bands (ev): -48.8896 -48.8896 -22.5565 -22.5565 -20.9112 -20.9105 -20.7333 -20.7322 -20.7312 -20.7308 -17.4551 -17.4430 -17.1369 -17.1220 -17.1167 -17.1137 -9.4635 -9.4631 -6.5617 -6.5297 -5.2406 -5.2021 -5.1599 -5.1421 -1.7853 -1.7841 -1.4290 -1.4170 -1.1997 -1.1900 -0.9124 -0.9102 -0.4227 -0.4211 0.3889 0.3982 0.5182 0.5267 0.8356 0.8388 5.6207 5.6241 6.5485 6.5883 7.1220 7.1571 7.3065 7.3111 k = 0.5547-0.0316 0.5231 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5564 -22.5564 -20.9113 -20.9105 -20.7334 -20.7322 -20.7313 -20.7308 -17.4558 -17.4435 -17.1369 -17.1222 -17.1167 -17.1139 -9.4597 -9.4594 -6.5654 -6.5329 -5.2418 -5.2014 -5.1573 -5.1406 -1.7868 -1.7855 -1.4297 -1.4166 -1.1938 -1.1827 -0.9253 -0.9232 -0.4130 -0.4115 0.3889 0.3981 0.5317 0.5402 0.8097 0.8132 5.6316 5.6354 6.5514 6.5933 7.1151 7.1518 7.3078 7.3125 k = 0.5469-0.0271 0.5358 ( 5940 PWs) bands (ev): -48.8896 -48.8896 -22.5562 -22.5562 -20.9113 -20.9105 -20.7334 -20.7322 -20.7312 -20.7308 -17.4564 -17.4440 -17.1370 -17.1225 -17.1166 -17.1141 -9.4560 -9.4556 -6.5691 -6.5362 -5.2427 -5.2009 -5.1547 -5.1393 -1.7882 -1.7869 -1.4300 -1.4159 -1.1883 -1.1758 -0.9377 -0.9354 -0.4038 -0.4024 0.3896 0.3988 0.5456 0.5541 0.7829 0.7867 5.6422 5.6464 6.5545 6.5984 7.1083 7.1465 7.3092 7.3140 k = 0.5391-0.0226 0.5486 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5561 -22.5561 -20.9113 -20.9105 -20.7335 -20.7322 -20.7312 -20.7308 -17.4570 -17.4445 -17.1370 -17.1227 -17.1166 -17.1144 -9.4524 -9.4520 -6.5726 -6.5392 -5.2434 -5.2004 -5.1522 -5.1382 -1.7897 -1.7883 -1.4299 -1.4149 -1.1836 -1.1695 -0.9492 -0.9463 -0.3952 -0.3940 0.3910 0.4001 0.5599 0.5684 0.7556 0.7599 5.6520 5.6566 6.5576 6.6036 7.1017 7.1414 7.3107 7.3155 k = 0.5312-0.0180 0.5613 ( 5944 PWs) bands (ev): -48.8896 -48.8896 -22.5560 -22.5559 -20.9113 -20.9105 -20.7335 -20.7322 -20.7312 -20.7308 -17.4575 -17.4449 -17.1371 -17.1229 -17.1165 -17.1146 -9.4491 -9.4487 -6.5758 -6.5420 -5.2439 -5.2001 -5.1499 -5.1373 -1.7911 -1.7896 -1.4296 -1.4138 -1.1798 -1.1642 -0.9593 -0.9557 -0.3876 -0.3866 0.3927 0.4018 0.5743 0.5829 0.7287 0.7334 5.6606 5.6656 6.5606 6.6085 7.0956 7.1368 7.3120 7.3169 k = 0.5234-0.0135 0.5741 ( 5953 PWs) bands (ev): -48.8896 -48.8896 -22.5558 -22.5558 -20.9114 -20.9105 -20.7336 -20.7322 -20.7312 -20.7308 -17.4580 -17.4453 -17.1371 -17.1231 -17.1164 -17.1149 -9.4462 -9.4459 -6.5785 -6.5445 -5.2443 -5.1998 -5.1479 -5.1366 -1.7923 -1.7908 -1.4291 -1.4126 -1.1772 -1.1602 -0.9675 -0.9631 -0.3813 -0.3805 0.3947 0.4037 0.5888 0.5975 0.7029 0.7083 5.6678 5.6730 6.5633 6.6128 7.0904 7.1329 7.3132 7.3182 k = 0.5156-0.0090 0.5869 ( 5961 PWs) bands (ev): -48.8896 -48.8896 -22.5558 -22.5557 -20.9114 -20.9105 -20.7336 -20.7323 -20.7313 -20.7308 -17.4584 -17.4456 -17.1372 -17.1232 -17.1163 -17.1151 -9.4440 -9.4437 -6.5806 -6.5464 -5.2445 -5.1996 -5.1463 -5.1362 -1.7933 -1.7917 -1.4285 -1.4115 -1.1756 -1.1576 -0.9734 -0.9684 -0.3765 -0.3759 0.3966 0.4055 0.6031 0.6120 0.6795 0.6854 5.6732 5.6787 6.5655 6.6163 7.0864 7.1299 7.3142 7.3192 k = 0.5078-0.0045 0.5996 ( 5947 PWs) bands (ev): -48.8896 -48.8896 -22.5557 -22.5557 -20.9113 -20.9105 -20.7336 -20.7322 -20.7312 -20.7308 -17.4587 -17.4458 -17.1372 -17.1233 -17.1161 -17.1153 -9.4426 -9.4423 -6.5820 -6.5476 -5.2445 -5.1994 -5.1452 -5.1359 -1.7940 -1.7924 -1.4280 -1.4106 -1.1749 -1.1562 -0.9769 -0.9715 -0.3733 -0.3730 0.3979 0.4069 0.6158 0.6257 0.6599 0.6669 5.6766 5.6822 6.5669 6.6186 7.0839 7.1281 7.3148 7.3199 k = 0.5000-0.0000 0.6124 ( 5940 PWs) bands (ev): -48.8896 -48.8896 -22.5557 -22.5556 -20.9113 -20.9105 -20.7336 -20.7322 -20.7312 -20.7308 -17.4587 -17.4459 -17.1372 -17.1233 -17.1161 -17.1153 -9.4421 -9.4417 -6.5825 -6.5480 -5.2445 -5.1994 -5.1449 -5.1358 -1.7942 -1.7926 -1.4278 -1.4103 -1.1748 -1.1558 -0.9780 -0.9725 -0.3722 -0.3720 0.3985 0.4074 0.6221 0.6337 0.6500 0.6584 5.6778 5.6834 6.5675 6.6194 7.0830 7.1275 7.3151 7.3201 k = 0.5000-0.0000 0.6124 ( 5940 PWs) bands (ev): -48.8896 -48.8896 -22.5557 -22.5556 -20.9113 -20.9105 -20.7336 -20.7322 -20.7312 -20.7308 -17.4587 -17.4459 -17.1372 -17.1233 -17.1161 -17.1153 -9.4421 -9.4417 -6.5825 -6.5480 -5.2445 -5.1994 -5.1449 -5.1358 -1.7942 -1.7926 -1.4278 -1.4103 -1.1748 -1.1558 -0.9780 -0.9725 -0.3722 -0.3720 0.3985 0.4074 0.6221 0.6337 0.6500 0.6584 5.6778 5.6834 6.5675 6.6194 7.0830 7.1275 7.3151 7.3201 k = 0.5000 0.0093 0.5992 ( 5948 PWs) bands (ev): -48.8896 -48.8896 -22.5557 -22.5557 -20.9113 -20.9105 -20.7336 -20.7322 -20.7312 -20.7308 -17.4586 -17.4457 -17.1372 -17.1232 -17.1162 -17.1152 -9.4432 -9.4429 -6.5813 -6.5468 -5.2450 -5.1998 -5.1457 -5.1361 -1.7943 -1.7927 -1.4269 -1.4095 -1.1757 -1.1570 -0.9754 -0.9701 -0.3729 -0.3725 0.3976 0.4066 0.6107 0.6205 0.6650 0.6719 5.6754 5.6810 6.5684 6.6202 7.0826 7.1270 7.3143 7.3193 k = 0.5000 0.0186 0.5860 ( 5948 PWs) bands (ev): -48.8896 -48.8896 -22.5559 -22.5559 -20.9113 -20.9105 -20.7336 -20.7322 -20.7312 -20.7308 -17.4580 -17.4451 -17.1372 -17.1231 -17.1164 -17.1149 -9.4466 -9.4463 -6.5776 -6.5432 -5.2462 -5.2012 -5.1481 -5.1369 -1.7947 -1.7932 -1.4244 -1.4071 -1.1780 -1.1601 -0.9679 -0.9633 -0.3751 -0.3742 0.3950 0.4042 0.5932 0.6028 0.6891 0.6954 5.6684 5.6737 6.5711 6.6227 7.0813 7.1257 7.3120 7.3170 k = 0.5000 0.0279 0.5729 ( 5944 PWs) bands (ev): -48.8896 -48.8896 -22.5561 -22.5561 -20.9113 -20.9105 -20.7335 -20.7322 -20.7312 -20.7307 -17.4571 -17.4442 -17.1372 -17.1228 -17.1166 -17.1145 -9.4522 -9.4519 -6.5717 -6.5372 -5.2483 -5.2034 -5.1518 -5.1384 -1.7954 -1.7939 -1.4202 -1.4032 -1.1815 -1.1648 -0.9560 -0.9525 -0.3785 -0.3772 0.3907 0.4001 0.5771 0.5870 0.7155 0.7213 5.6568 5.6616 6.5755 6.6266 7.0792 7.1236 7.3081 7.3131 k = 0.5000 0.0372 0.5597 ( 5950 PWs) bands (ev): -48.8896 -48.8896 -22.5565 -22.5565 -20.9113 -20.9104 -20.7335 -20.7322 -20.7312 -20.7307 -17.4558 -17.4429 -17.1372 -17.1224 -17.1167 -17.1141 -9.4600 -9.4596 -6.5634 -6.5290 -5.2511 -5.2065 -5.1567 -5.1409 -1.7962 -1.7948 -1.4145 -1.3979 -1.1857 -1.1704 -0.9405 -0.9381 -0.3831 -0.3814 0.3849 0.3944 0.5638 0.5738 0.7432 0.7486 5.6407 5.6451 6.5815 6.6320 7.0763 7.1207 7.3028 7.3077 k = 0.5000 0.0466 0.5465 ( 5944 PWs) bands (ev): -48.8896 -48.8896 -22.5569 -22.5569 -20.9112 -20.9104 -20.7334 -20.7321 -20.7312 -20.7307 -17.4541 -17.4412 -17.1371 -17.1219 -17.1169 -17.1137 -9.4697 -9.4693 -6.5529 -6.5185 -5.2548 -5.2104 -5.1625 -5.1442 -1.7973 -1.7960 -1.4074 -1.3912 -1.1903 -1.1763 -0.9222 -0.9209 -0.3889 -0.3868 0.3777 0.3872 0.5535 0.5634 0.7719 0.7769 5.6205 5.6243 6.5888 6.6386 7.0726 7.1170 7.2960 7.3009 k = 0.5000 0.0559 0.5334 ( 5940 PWs) bands (ev): -48.8896 -48.8896 -22.5575 -22.5575 -20.9112 -20.9103 -20.7333 -20.7321 -20.7311 -20.7306 -17.4522 -17.4393 -17.1370 -17.1214 -17.1170 -17.1132 -9.4814 -9.4810 -6.5404 -6.5060 -5.2591 -5.2152 -5.1693 -5.1485 -1.7985 -1.7974 -1.3990 -1.3833 -1.1947 -1.1820 -0.9016 -0.9013 -0.3958 -0.3933 0.3697 0.3790 0.5462 0.5559 0.8012 0.8058 5.5964 5.5996 6.5972 6.6461 7.0683 7.1127 7.2877 7.2926 k = 0.5000 0.0652 0.5202 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5581 -22.5581 -20.9111 -20.9103 -20.7332 -20.7320 -20.7311 -20.7306 -17.4499 -17.4371 -17.1368 -17.1208 -17.1170 -17.1128 -9.4948 -9.4944 -6.5258 -6.4914 -5.2642 -5.2208 -5.1767 -5.1538 -1.7999 -1.7989 -1.3894 -1.3744 -1.1988 -1.1874 -0.8800 -0.8793 -0.4038 -0.4009 0.3613 0.3703 0.5415 0.5508 0.8309 0.8352 5.5687 5.5712 6.6064 6.6545 7.0634 7.1077 7.2782 7.2830 k = 0.5000 0.0745 0.5070 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5588 -22.5588 -20.9110 -20.9103 -20.7331 -20.7320 -20.7311 -20.7305 -17.4474 -17.4345 -17.1366 -17.1201 -17.1169 -17.1123 -9.5099 -9.5094 -6.5095 -6.4751 -5.2699 -5.2272 -5.1849 -5.1599 -1.8015 -1.8005 -1.3788 -1.3644 -1.2024 -1.1921 -0.8574 -0.8559 -0.4128 -0.4095 0.3533 0.3618 0.5391 0.5478 0.8609 0.8648 5.5376 5.5395 6.6163 6.6636 7.0579 7.1021 7.2674 7.2722 k = 0.5000 0.0838 0.4938 ( 5944 PWs) bands (ev): -48.8896 -48.8896 -22.5596 -22.5596 -20.9110 -20.9102 -20.7330 -20.7319 -20.7310 -20.7305 -17.4446 -17.4318 -17.1363 -17.1194 -17.1168 -17.1118 -9.5263 -9.5257 -6.4914 -6.4571 -5.2761 -5.2344 -5.1936 -5.1669 -1.8031 -1.8022 -1.3673 -1.3537 -1.2053 -1.1962 -0.8340 -0.8318 -0.4228 -0.4190 0.3461 0.3541 0.5384 0.5466 0.8909 0.8946 5.5036 5.5049 6.6267 6.6730 7.0520 7.0961 7.2554 7.2602 k = 0.5000 0.0931 0.4807 ( 5948 PWs) bands (ev): -48.8896 -48.8896 -22.5605 -22.5605 -20.9109 -20.9101 -20.7329 -20.7319 -20.7310 -20.7304 -17.4416 -17.4289 -17.1360 -17.1188 -17.1166 -17.1113 -9.5439 -9.5433 -6.4719 -6.4376 -5.2829 -5.2423 -5.2029 -5.1748 -1.8048 -1.8040 -1.3551 -1.3422 -1.2075 -1.1994 -0.8104 -0.8075 -0.4335 -0.4294 0.3405 0.3480 0.5392 0.5468 0.9209 0.9243 5.4668 5.4677 6.6373 6.6826 7.0457 7.0896 7.2423 7.2471 k = 0.5000 0.1024 0.4675 ( 5940 PWs) bands (ev): -48.8896 -48.8896 -22.5614 -22.5614 -20.9108 -20.9100 -20.7327 -20.7318 -20.7309 -20.7304 -17.4384 -17.4258 -17.1355 -17.1181 -17.1163 -17.1108 -9.5624 -9.5618 -6.4510 -6.4169 -5.2901 -5.2508 -5.2125 -5.1834 -1.8066 -1.8059 -1.3424 -1.3302 -1.2088 -1.2017 -0.7871 -0.7836 -0.4450 -0.4405 0.3370 0.3439 0.5410 0.5481 0.9508 0.9538 5.4277 5.4284 6.6479 6.6922 7.0391 7.0829 7.2284 7.2331 k = 0.5000 0.1117 0.4543 ( 5944 PWs) bands (ev): -48.8896 -48.8896 -22.5623 -22.5623 -20.9107 -20.9100 -20.7326 -20.7317 -20.7308 -20.7303 -17.4350 -17.4226 -17.1350 -17.1176 -17.1157 -17.1103 -9.5818 -9.5811 -6.4289 -6.3950 -5.2978 -5.2599 -5.2225 -5.1927 -1.8084 -1.8077 -1.3292 -1.3177 -1.2094 -1.2032 -0.7644 -0.7603 -0.4572 -0.4523 0.3358 0.3423 0.5437 0.5502 0.9803 0.9831 5.3864 5.3874 6.6584 6.7017 7.0325 7.0759 7.2136 7.2183 k = 0.5000 0.1211 0.4412 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5633 -22.5633 -20.9106 -20.9099 -20.7325 -20.7317 -20.7307 -20.7302 -17.4316 -17.4193 -17.1344 -17.1173 -17.1150 -17.1098 -9.6017 -9.6010 -6.4059 -6.3722 -5.3056 -5.2694 -5.2328 -5.2027 -1.8102 -1.8096 -1.3156 -1.3050 -1.2092 -1.2039 -0.7429 -0.7383 -0.4698 -0.4646 0.3375 0.3435 0.5470 0.5529 1.0093 1.0118 5.3435 5.3448 6.6687 6.7109 7.0257 7.0688 7.1981 7.2029 k = 0.5000 0.1304 0.4280 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5643 -22.5643 -20.9105 -20.9099 -20.7323 -20.7316 -20.7307 -20.7302 -17.4280 -17.4160 -17.1337 -17.1170 -17.1142 -17.1093 -9.6219 -9.6212 -6.3821 -6.3486 -5.3138 -5.2792 -5.2433 -5.2133 -1.8121 -1.8115 -1.3019 -1.2921 -1.2082 -1.2037 -0.7230 -0.7179 -0.4829 -0.4773 0.3422 0.3477 0.5506 0.5561 1.0378 1.0401 5.2994 5.3010 6.6787 6.7198 7.0191 7.0616 7.1821 7.1869 k = 0.5000 0.1397 0.4148 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5653 -22.5653 -20.9104 -20.9098 -20.7322 -20.7316 -20.7306 -20.7301 -17.4244 -17.4126 -17.1328 -17.1167 -17.1133 -17.1088 -9.6423 -9.6416 -6.3577 -6.3246 -5.3220 -5.2893 -5.2540 -5.2245 -1.8139 -1.8134 -1.2881 -1.2791 -1.2064 -1.2027 -0.7050 -0.6994 -0.4963 -0.4903 0.3500 0.3551 0.5546 0.5596 1.0656 1.0676 5.2545 5.2564 6.6882 6.7281 7.0126 7.0545 7.1658 7.1707 k = 0.5000 0.1490 0.4017 ( 5938 PWs) bands (ev): -48.8896 -48.8896 -22.5664 -22.5663 -20.9103 -20.9097 -20.7320 -20.7315 -20.7305 -20.7300 -17.4208 -17.4094 -17.1319 -17.1164 -17.1124 -17.1083 -9.6625 -9.6618 -6.3330 -6.3003 -5.3303 -5.2995 -5.2648 -5.2361 -1.8157 -1.8153 -1.2744 -1.2661 -1.2039 -1.2010 -0.6892 -0.6832 -0.5098 -0.5036 0.3610 0.3657 0.5587 0.5634 1.0927 1.0945 5.2091 5.2112 6.6972 6.7358 7.0063 7.0475 7.1493 7.1542 k = 0.5000 0.1583 0.3885 ( 5944 PWs) bands (ev): -48.8896 -48.8896 -22.5674 -22.5674 -20.9102 -20.9096 -20.7319 -20.7314 -20.7304 -20.7299 -17.4172 -17.4062 -17.1310 -17.1162 -17.1114 -17.1078 -9.6825 -9.6818 -6.3080 -6.2759 -5.3385 -5.3097 -5.2756 -5.2481 -1.8176 -1.8171 -1.2608 -1.2533 -1.2008 -1.1986 -0.6758 -0.6693 -0.5234 -0.5169 0.3749 0.3791 0.5630 0.5672 1.1188 1.1204 5.1636 5.1659 6.7056 6.7427 7.0004 7.0406 7.1328 7.1378 k = 0.5000 0.1676 0.3753 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5684 -22.5684 -20.9101 -20.9096 -20.7318 -20.7314 -20.7303 -20.7299 -17.4137 -17.4031 -17.1299 -17.1159 -17.1104 -17.1073 -9.7021 -9.7014 -6.2831 -6.2516 -5.3467 -5.3197 -5.2864 -5.2605 -1.8194 -1.8190 -1.2475 -1.2407 -1.1971 -1.1956 -0.6647 -0.6579 -0.5369 -0.5302 0.3914 0.3953 0.5672 0.5711 1.1440 1.1453 5.1186 5.1209 6.7134 6.7490 6.9949 7.0339 7.1165 7.1216 k = 0.5000 0.1769 0.3622 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5694 -22.5693 -20.9100 -20.9095 -20.7316 -20.7313 -20.7302 -20.7298 -17.4103 -17.4002 -17.1288 -17.1157 -17.1095 -17.1069 -9.7209 -9.7202 -6.2584 -6.2278 -5.3547 -5.3295 -5.2971 -5.2730 -1.8211 -1.8207 -1.2345 -1.2284 -1.1929 -1.1920 -0.6559 -0.6489 -0.5501 -0.5432 0.4102 0.4137 0.5713 0.5749 1.1680 1.1692 5.0742 5.0767 6.7206 6.7544 6.9899 7.0275 7.1007 7.1059 k = 0.5000 0.1862 0.3490 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5703 -22.5703 -20.9099 -20.9094 -20.7315 -20.7313 -20.7302 -20.7297 -17.4070 -17.3974 -17.1277 -17.1156 -17.1086 -17.1064 -9.7389 -9.7383 -6.2341 -6.2045 -5.3625 -5.3390 -5.3076 -5.2857 -1.8227 -1.8224 -1.2221 -1.2167 -1.1885 -1.1879 -0.6494 -0.6422 -0.5630 -0.5560 0.4307 0.4339 0.5754 0.5785 1.1908 1.1918 5.0312 5.0336 6.7272 6.7589 6.9853 7.0213 7.0855 7.0907 k = 0.5000 0.1956 0.3358 ( 5944 PWs) bands (ev): -48.8896 -48.8896 -22.5712 -22.5712 -20.9098 -20.9094 -20.7314 -20.7312 -20.7300 -20.7296 -17.4038 -17.3949 -17.1265 -17.1154 -17.1077 -17.1060 -9.7560 -9.7553 -6.2105 -6.1821 -5.3701 -5.3480 -5.3176 -5.2983 -1.8243 -1.8240 -1.2103 -1.2055 -1.1839 -1.1831 -0.6448 -0.6376 -0.5752 -0.5682 0.4523 0.4552 0.5792 0.5821 1.2123 1.2131 4.9897 4.9921 6.7331 6.7627 6.9813 7.0153 7.0711 7.0764 k = 0.5000 0.2049 0.3226 ( 5950 PWs) bands (ev): -48.8896 -48.8896 -22.5720 -22.5720 -20.9097 -20.9093 -20.7314 -20.7312 -20.7300 -20.7296 -17.4008 -17.3926 -17.1254 -17.1153 -17.1069 -17.1055 -9.7718 -9.7712 -6.1877 -6.1608 -5.3773 -5.3565 -5.3272 -5.3107 -1.8258 -1.8256 -1.1993 -1.1949 -1.1793 -1.1781 -0.6420 -0.6350 -0.5866 -0.5798 0.4744 0.4769 0.5828 0.5854 1.2323 1.2329 4.9504 4.9526 6.7383 6.7656 6.9778 7.0095 7.0579 7.0630 k = 0.5000 0.2142 0.3095 ( 5954 PWs) bands (ev): -48.8896 -48.8896 -22.5728 -22.5728 -20.9096 -20.9093 -20.7313 -20.7312 -20.7299 -20.7295 -17.3980 -17.3905 -17.1242 -17.1152 -17.1061 -17.1051 -9.7864 -9.7858 -6.1661 -6.1410 -5.3842 -5.3645 -5.3362 -5.3226 -1.8272 -1.8270 -1.1891 -1.1852 -1.1746 -1.1729 -0.6407 -0.6340 -0.5970 -0.5906 0.4963 0.4985 0.5862 0.5885 1.2506 1.2511 4.9136 4.9157 6.7430 6.7677 6.9747 7.0037 7.0461 7.0509 k = 0.5000 0.2235 0.2963 ( 5964 PWs) bands (ev): -48.8896 -48.8896 -22.5735 -22.5735 -20.9096 -20.9093 -20.7312 -20.7312 -20.7298 -20.7295 -17.3954 -17.3888 -17.1231 -17.1152 -17.1054 -17.1047 -9.7995 -9.7990 -6.1459 -6.1228 -5.3905 -5.3719 -5.3444 -5.3339 -1.8284 -1.8283 -1.1799 -1.1763 -1.1699 -1.1678 -0.6406 -0.6345 -0.6061 -0.6004 0.5173 0.5193 0.5894 0.5913 1.2673 1.2676 4.8799 4.8818 6.7472 6.7691 6.9720 6.9978 7.0359 7.0401 k = 0.5000 0.2328 0.2831 ( 5960 PWs) bands (ev): -48.8896 -48.8896 -22.5741 -22.5741 -20.9095 -20.9092 -20.7312 -20.7311 -20.7297 -20.7295 -17.3931 -17.3873 -17.1220 -17.1153 -17.1047 -17.1043 -9.8112 -9.8107 -6.1272 -6.1066 -5.3963 -5.3786 -5.3517 -5.3443 -1.8296 -1.8294 -1.1719 -1.1684 -1.1654 -1.1628 -0.6413 -0.6364 -0.6138 -0.6090 0.5369 0.5386 0.5922 0.5938 1.2821 1.2823 4.8496 4.8513 6.7508 6.7699 6.9697 6.9919 7.0275 7.0309 k = 0.5000 0.2421 0.2700 ( 5970 PWs) bands (ev): -48.8896 -48.8896 -22.5747 -22.5746 -20.9095 -20.9093 -20.7312 -20.7311 -20.7297 -20.7295 -17.3910 -17.3861 -17.1210 -17.1154 -17.1042 -17.1039 -9.8212 -9.8208 -6.1105 -6.0926 -5.4012 -5.3849 -5.3581 -5.3534 -1.8305 -1.8304 -1.1650 -1.1616 -1.1612 -1.1582 -0.6429 -0.6392 -0.6197 -0.6163 0.5544 0.5557 0.5948 0.5962 1.2948 1.2950 4.8232 4.8247 6.7540 6.7701 6.9678 6.9860 7.0209 7.0232 k = 0.5000 0.2514 0.2568 ( 5962 PWs) bands (ev): -48.8896 -48.8896 -22.5751 -22.5751 -20.9094 -20.9092 -20.7311 -20.7311 -20.7296 -20.7294 -17.3892 -17.3852 -17.1200 -17.1155 -17.1038 -17.1036 -9.8295 -9.8291 -6.0960 -6.0811 -5.4051 -5.3908 -5.3635 -5.3609 -1.8314 -1.8312 -1.1594 -1.1574 -1.1559 -1.1541 -0.6448 -0.6426 -0.6242 -0.6221 0.5692 0.5702 0.5973 0.5983 1.3055 1.3056 4.8011 4.8023 6.7569 6.7698 6.9662 6.9804 7.0158 7.0172 k = 0.5000 0.2607 0.2436 ( 5964 PWs) bands (ev): -48.8896 -48.8896 -22.5754 -22.5754 -20.9093 -20.9092 -20.7311 -20.7311 -20.7295 -20.7294 -17.3876 -17.3846 -17.1192 -17.1158 -17.1034 -17.1034 -9.8360 -9.8357 -6.0839 -6.0724 -5.4079 -5.3962 -5.3679 -5.3667 -1.8320 -1.8319 -1.1551 -1.1542 -1.1515 -1.1507 -0.6469 -0.6458 -0.6274 -0.6264 0.5807 0.5814 0.5998 0.6004 1.3139 1.3140 4.7835 4.7844 6.7594 6.7692 6.9650 6.9754 7.0122 7.0128 k = 0.5000 0.2701 0.2305 ( 5964 PWs) bands (ev): -48.8896 -48.8896 -22.5757 -22.5757 -20.9093 -20.9092 -20.7311 -20.7311 -20.7295 -20.7294 -17.3864 -17.3843 -17.1184 -17.1161 -17.1032 -17.1032 -9.8406 -9.8405 -6.0744 -6.0666 -5.4093 -5.4010 -5.3710 -5.3707 -1.8325 -1.8324 -1.1520 -1.1518 -1.1483 -1.1481 -0.6488 -0.6484 -0.6296 -0.6293 0.5884 0.5887 0.6025 0.6028 1.3200 1.3201 4.7708 4.7714 6.7616 6.7682 6.9645 6.9712 7.0096 7.0098 k = 0.5000 0.2794 0.2173 ( 5960 PWs) bands (ev): -48.8896 -48.8896 -22.5759 -22.5759 -20.9093 -20.9092 -20.7310 -20.7310 -20.7294 -20.7294 -17.3854 -17.3844 -17.1177 -17.1166 -17.1030 -17.1030 -9.8434 -9.8434 -6.0679 -6.0639 -5.4093 -5.4050 -5.3730 -5.3729 -1.8327 -1.8327 -1.1503 -1.1502 -1.1465 -1.1464 -0.6501 -0.6500 -0.6310 -0.6309 0.5923 0.5923 0.6050 0.6050 1.3237 1.3238 4.7631 4.7635 6.7636 6.7669 6.9647 6.9680 7.0082 7.0082 k = 0.5000 0.2887 0.2041 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5759 -22.5759 -20.9092 -20.9092 -20.7310 -20.7310 -20.7294 -20.7294 -17.3847 -17.3847 -17.1171 -17.1171 -17.1030 -17.1030 -9.8443 -9.8443 -6.0643 -6.0643 -5.4078 -5.4078 -5.3736 -5.3736 -1.8328 -1.8328 -1.1497 -1.1497 -1.1458 -1.1458 -0.6506 -0.6506 -0.6314 -0.6314 0.5934 0.5934 0.6060 0.6060 1.3250 1.3250 4.7607 4.7607 6.7654 6.7654 6.9658 6.9658 7.0077 7.0077 k = 0.5000 0.2887 0.2041 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5759 -22.5759 -20.9092 -20.9092 -20.7310 -20.7310 -20.7294 -20.7294 -17.3847 -17.3847 -17.1171 -17.1171 -17.1030 -17.1030 -9.8443 -9.8443 -6.0643 -6.0643 -5.4078 -5.4078 -5.3736 -5.3736 -1.8328 -1.8328 -1.1497 -1.1497 -1.1458 -1.1458 -0.6506 -0.6506 -0.6314 -0.6314 0.5934 0.5934 0.6060 0.6060 1.3250 1.3250 4.7607 4.7607 6.7654 6.7654 6.9658 6.9658 7.0077 7.0077 k = 0.4954 0.2860 0.2192 ( 5962 PWs) bands (ev): -48.8896 -48.8896 -22.5759 -22.5759 -20.9093 -20.9092 -20.7310 -20.7310 -20.7294 -20.7294 -17.3854 -17.3844 -17.1177 -17.1166 -17.1030 -17.1030 -9.8435 -9.8434 -6.0678 -6.0639 -5.4092 -5.4050 -5.3730 -5.3730 -1.8327 -1.8327 -1.1502 -1.1502 -1.1464 -1.1464 -0.6502 -0.6500 -0.6310 -0.6310 0.5923 0.5923 0.6050 0.6050 1.3238 1.3238 4.7631 4.7634 6.7636 6.7669 6.9647 6.9679 7.0081 7.0082 k = 0.4907 0.2833 0.2344 ( 5966 PWs) bands (ev): -48.8896 -48.8896 -22.5757 -22.5757 -20.9093 -20.9092 -20.7311 -20.7311 -20.7295 -20.7294 -17.3863 -17.3843 -17.1184 -17.1161 -17.1032 -17.1032 -9.8407 -9.8405 -6.0743 -6.0666 -5.4093 -5.4011 -5.3710 -5.3707 -1.8325 -1.8324 -1.1519 -1.1519 -1.1482 -1.1482 -0.6488 -0.6485 -0.6295 -0.6295 0.5885 0.5887 0.6026 0.6028 1.3201 1.3201 4.7707 4.7713 6.7616 6.7682 6.9645 6.9711 7.0096 7.0098 k = 0.4861 0.2807 0.2495 ( 5966 PWs) bands (ev): -48.8896 -48.8896 -22.5755 -22.5755 -20.9093 -20.9092 -20.7311 -20.7311 -20.7295 -20.7294 -17.3876 -17.3846 -17.1191 -17.1158 -17.1034 -17.1034 -9.8361 -9.8358 -6.0837 -6.0723 -5.4079 -5.3963 -5.3678 -5.3669 -1.8320 -1.8319 -1.1546 -1.1546 -1.1510 -1.1510 -0.6467 -0.6461 -0.6271 -0.6269 0.5810 0.5815 0.5999 0.6003 1.3141 1.3141 4.7832 4.7841 6.7594 6.7692 6.9650 6.9753 7.0121 7.0127 k = 0.4815 0.2780 0.2646 ( 5966 PWs) bands (ev): -48.8896 -48.8896 -22.5751 -22.5751 -20.9094 -20.9092 -20.7311 -20.7311 -20.7296 -20.7294 -17.3891 -17.3852 -17.1200 -17.1156 -17.1037 -17.1036 -9.8296 -9.8293 -6.0957 -6.0809 -5.4052 -5.3910 -5.3634 -5.3613 -1.8314 -1.8313 -1.1584 -1.1583 -1.1549 -1.1549 -0.6442 -0.6433 -0.6235 -0.6231 0.5698 0.5705 0.5974 0.5981 1.3057 1.3058 4.8006 4.8018 6.7569 6.7698 6.9661 6.9803 7.0158 7.0171 k = 0.4769 0.2753 0.2797 ( 5964 PWs) bands (ev): -48.8896 -48.8896 -22.5747 -22.5747 -20.9095 -20.9092 -20.7311 -20.7311 -20.7297 -20.7294 -17.3909 -17.3861 -17.1210 -17.1154 -17.1042 -17.1040 -9.8214 -9.8211 -6.1101 -6.0922 -5.4012 -5.3854 -5.3578 -5.3540 -1.8306 -1.8304 -1.1631 -1.1629 -1.1598 -1.1596 -0.6416 -0.6404 -0.6186 -0.6180 0.5553 0.5562 0.5949 0.5957 1.2952 1.2954 4.8225 4.8240 6.7541 6.7701 6.9677 6.9859 7.0207 7.0230 k = 0.4722 0.2726 0.2948 ( 5963 PWs) bands (ev): -48.8896 -48.8896 -22.5741 -22.5741 -20.9095 -20.9093 -20.7312 -20.7312 -20.7297 -20.7295 -17.3930 -17.3872 -17.1220 -17.1153 -17.1047 -17.1043 -9.8115 -9.8111 -6.1266 -6.1061 -5.3962 -5.3795 -5.3511 -5.3452 -1.8296 -1.8294 -1.1688 -1.1684 -1.1655 -1.1651 -0.6394 -0.6377 -0.6124 -0.6115 0.5382 0.5394 0.5920 0.5931 1.2827 1.2828 4.8486 4.8503 6.7509 6.7699 6.9697 6.9917 7.0273 7.0305 k = 0.4676 0.2700 0.3100 ( 5969 PWs) bands (ev): -48.8896 -48.8896 -22.5735 -22.5735 -20.9096 -20.9093 -20.7312 -20.7312 -20.7298 -20.7295 -17.3953 -17.3887 -17.1231 -17.1152 -17.1053 -17.1047 -9.8001 -9.7995 -6.1451 -6.1221 -5.3902 -5.3732 -5.3434 -5.3351 -1.8285 -1.8283 -1.1755 -1.1747 -1.1719 -1.1711 -0.6377 -0.6357 -0.6050 -0.6038 0.5192 0.5205 0.5888 0.5901 1.2682 1.2685 4.8785 4.8804 6.7473 6.7691 6.9721 6.9977 7.0356 7.0396 k = 0.4630 0.2673 0.3251 ( 5963 PWs) bands (ev): -48.8896 -48.8896 -22.5728 -22.5728 -20.9097 -20.9093 -20.7313 -20.7312 -20.7299 -20.7296 -17.3979 -17.3905 -17.1242 -17.1152 -17.1059 -17.1052 -9.7870 -9.7865 -6.1651 -6.1401 -5.3835 -5.3667 -5.3349 -5.3241 -1.8273 -1.8270 -1.1829 -1.1817 -1.1787 -1.1775 -0.6368 -0.6345 -0.5964 -0.5951 0.4988 0.5003 0.5850 0.5865 1.2522 1.2524 4.9118 4.9139 6.7431 6.7676 6.9749 7.0036 7.0457 7.0502 k = 0.4583 0.2646 0.3402 ( 5955 PWs) bands (ev): -48.8896 -48.8896 -22.5721 -22.5721 -20.9097 -20.9094 -20.7313 -20.7313 -20.7300 -20.7296 -17.4006 -17.3925 -17.1253 -17.1153 -17.1066 -17.1056 -9.7726 -9.7720 -6.1865 -6.1598 -5.3761 -5.3596 -5.3255 -5.3123 -1.8259 -1.8256 -1.1912 -1.1896 -1.1858 -1.1842 -0.6369 -0.6342 -0.5870 -0.5855 0.4777 0.4793 0.5807 0.5824 1.2346 1.2350 4.9481 4.9503 6.7384 6.7653 6.9782 7.0096 7.0573 7.0622 k = 0.4537 0.2619 0.3553 ( 5951 PWs) bands (ev): -48.8896 -48.8896 -22.5712 -22.5712 -20.9098 -20.9094 -20.7314 -20.7313 -20.7301 -20.7297 -17.4036 -17.3948 -17.1265 -17.1154 -17.1074 -17.1061 -9.7569 -9.7563 -6.2090 -6.1808 -5.3682 -5.3522 -5.3156 -5.3002 -1.8244 -1.8241 -1.2002 -1.1982 -1.1930 -1.1911 -0.6382 -0.6353 -0.5768 -0.5753 0.4564 0.4583 0.5757 0.5776 1.2158 1.2163 4.9867 4.9891 6.7330 6.7621 6.9821 7.0157 7.0704 7.0754 k = 0.4491 0.2593 0.3704 ( 5956 PWs) bands (ev): -48.8896 -48.8896 -22.5704 -22.5703 -20.9099 -20.9095 -20.7315 -20.7314 -20.7302 -20.7297 -17.4067 -17.3973 -17.1277 -17.1156 -17.1082 -17.1066 -9.7401 -9.7395 -6.2324 -6.2030 -5.3599 -5.3444 -5.3052 -5.2879 -1.8228 -1.8225 -1.2097 -1.2075 -1.2001 -1.1980 -0.6409 -0.6378 -0.5662 -0.5646 0.4357 0.4377 0.5701 0.5722 1.1961 1.1967 5.0273 5.0298 6.7269 6.7580 6.9867 7.0221 7.0846 7.0895 k = 0.4444 0.2566 0.3856 ( 5950 PWs) bands (ev): -48.8896 -48.8896 -22.5694 -22.5694 -20.9100 -20.9095 -20.7316 -20.7314 -20.7302 -20.7298 -17.4100 -17.4000 -17.1288 -17.1158 -17.1090 -17.1071 -9.7224 -9.7217 -6.2563 -6.2261 -5.3512 -5.3361 -5.2945 -5.2755 -1.8211 -1.8208 -1.2198 -1.2174 -1.2072 -1.2048 -0.6452 -0.6419 -0.5552 -0.5536 0.4162 0.4184 0.5636 0.5660 1.1758 1.1764 5.0694 5.0718 6.7201 6.7528 6.9922 7.0289 7.0997 7.1045 k = 0.4398 0.2539 0.4007 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5685 -22.5684 -20.9101 -20.9096 -20.7317 -20.7315 -20.7303 -20.7299 -17.4134 -17.4029 -17.1299 -17.1160 -17.1098 -17.1076 -9.7038 -9.7031 -6.2807 -6.2497 -5.3422 -5.3276 -5.2836 -5.2632 -1.8194 -1.8189 -1.2304 -1.2277 -1.2140 -1.2115 -0.6513 -0.6478 -0.5442 -0.5425 0.3984 0.4007 0.5564 0.5589 1.1550 1.1558 5.1124 5.1148 6.7125 6.7466 6.9984 7.0362 7.1154 7.1202 k = 0.4352 0.2513 0.4158 ( 5947 PWs) bands (ev): -48.8896 -48.8896 -22.5675 -22.5675 -20.9102 -20.9096 -20.7318 -20.7316 -20.7304 -20.7300 -17.4169 -17.4059 -17.1310 -17.1163 -17.1106 -17.1081 -9.6846 -9.6839 -6.3053 -6.2737 -5.3330 -5.3187 -5.2727 -5.2512 -1.8175 -1.8171 -1.2414 -1.2386 -1.2205 -1.2178 -0.6593 -0.6555 -0.5332 -0.5315 0.3829 0.3853 0.5483 0.5511 1.1342 1.1351 5.1558 5.1582 6.7041 6.7392 7.0055 7.0440 7.1316 7.1362 k = 0.4306 0.2486 0.4309 ( 5945 PWs) bands (ev): -48.8896 -48.8896 -22.5665 -22.5665 -20.9103 -20.9097 -20.7319 -20.7317 -20.7305 -20.7300 -17.4204 -17.4091 -17.1320 -17.1166 -17.1114 -17.1086 -9.6650 -9.6643 -6.3298 -6.2978 -5.3236 -5.3096 -5.2619 -5.2395 -1.8156 -1.8151 -1.2529 -1.2499 -1.2265 -1.2237 -0.6691 -0.6652 -0.5224 -0.5207 0.3701 0.3726 0.5394 0.5424 1.1135 1.1145 5.1992 5.2014 6.6949 6.7308 7.0134 7.0524 7.1480 7.1525 k = 0.4259 0.2459 0.4460 ( 5952 PWs) bands (ev): -48.8896 -48.8896 -22.5655 -22.5654 -20.9104 -20.9098 -20.7320 -20.7318 -20.7306 -20.7301 -17.4240 -17.4123 -17.1329 -17.1169 -17.1122 -17.1091 -9.6451 -9.6444 -6.3540 -6.3217 -5.3141 -5.3003 -5.2512 -5.2283 -1.8136 -1.8131 -1.2648 -1.2618 -1.2320 -1.2291 -0.6808 -0.6767 -0.5120 -0.5103 0.3602 0.3627 0.5296 0.5328 1.0933 1.0945 5.2421 5.2441 6.6849 6.7213 7.0223 7.0613 7.1645 7.1689 k = 0.4213 0.2432 0.4612 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5645 -22.5644 -20.9105 -20.9099 -20.7321 -20.7318 -20.7306 -20.7302 -17.4275 -17.4156 -17.1337 -17.1173 -17.1129 -17.1096 -9.6253 -9.6246 -6.3778 -6.3453 -5.3047 -5.2910 -5.2409 -5.2175 -1.8115 -1.8109 -1.2771 -1.2740 -1.2369 -1.2339 -0.6941 -0.6899 -0.5021 -0.5005 0.3535 0.3561 0.5191 0.5225 1.0739 1.0752 5.2840 5.2858 6.6741 6.7108 7.0319 7.0708 7.1808 7.1851 k = 0.4167 0.2406 0.4763 ( 5943 PWs) bands (ev): -48.8896 -48.8896 -22.5635 -22.5635 -20.9106 -20.9099 -20.7322 -20.7319 -20.7307 -20.7303 -17.4309 -17.4189 -17.1345 -17.1176 -17.1135 -17.1101 -9.6058 -9.6051 -6.4008 -6.3684 -5.2953 -5.2817 -5.2310 -5.2074 -1.8093 -1.8087 -1.2898 -1.2867 -1.2410 -1.2379 -0.7088 -0.7045 -0.4930 -0.4914 0.3501 0.3527 0.5079 0.5115 1.0555 1.0568 5.3245 5.3260 6.6625 6.6993 7.0423 7.0809 7.1969 7.2010 k = 0.4120 0.2379 0.4914 ( 5943 PWs) bands (ev): -48.8896 -48.8896 -22.5625 -22.5625 -20.9107 -20.9100 -20.7323 -20.7320 -20.7307 -20.7304 -17.4343 -17.4221 -17.1351 -17.1180 -17.1141 -17.1105 -9.5867 -9.5860 -6.4230 -6.3906 -5.2860 -5.2724 -5.2215 -5.1979 -1.8070 -1.8063 -1.3030 -1.2998 -1.2443 -1.2411 -0.7246 -0.7201 -0.4849 -0.4832 0.3499 0.3526 0.4962 0.4999 1.0381 1.0396 5.3631 5.3644 6.6502 6.6870 7.0534 7.0914 7.2124 7.2164 k = 0.4074 0.2352 0.5065 ( 5939 PWs) bands (ev): -48.8896 -48.8896 -22.5616 -22.5616 -20.9107 -20.9101 -20.7324 -20.7321 -20.7308 -20.7304 -17.4375 -17.4253 -17.1357 -17.1184 -17.1146 -17.1109 -9.5683 -9.5677 -6.4441 -6.4118 -5.2770 -5.2634 -5.2126 -5.1891 -1.8045 -1.8038 -1.3166 -1.3134 -1.2467 -1.2435 -0.7410 -0.7365 -0.4779 -0.4763 0.3529 0.3556 0.4841 0.4879 1.0221 1.0237 5.3996 5.4005 6.6373 6.6738 7.0651 7.1024 7.2273 7.2312 k = 0.4028 0.2325 0.5217 ( 5939 PWs) bands (ev): -48.8896 -48.8896 -22.5608 -22.5607 -20.9108 -20.9101 -20.7325 -20.7321 -20.7309 -20.7305 -17.4405 -17.4283 -17.1361 -17.1188 -17.1150 -17.1113 -9.5510 -9.5504 -6.4638 -6.4317 -5.2684 -5.2546 -5.2043 -5.1810 -1.8019 -1.8011 -1.3306 -1.3274 -1.2481 -1.2448 -0.7578 -0.7532 -0.4722 -0.4706 0.3589 0.3616 0.4720 0.4758 1.0074 1.0091 5.4335 5.4341 6.6238 6.6598 7.0773 7.1137 7.2414 7.2452 k = 0.3981 0.2299 0.5368 ( 5939 PWs) bands (ev): -48.8896 -48.8896 -22.5600 -22.5599 -20.9109 -20.9102 -20.7326 -20.7322 -20.7309 -20.7306 -17.4432 -17.4311 -17.1365 -17.1192 -17.1153 -17.1117 -9.5348 -9.5343 -6.4820 -6.4503 -5.2601 -5.2462 -5.1966 -5.1738 -1.7990 -1.7982 -1.3449 -1.3418 -1.2485 -1.2451 -0.7743 -0.7698 -0.4680 -0.4664 0.3676 0.3703 0.4601 0.4639 0.9942 0.9959 5.4645 5.4647 6.6099 6.6453 7.0899 7.1252 7.2546 7.2583 k = 0.3935 0.2272 0.5519 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5592 -22.5592 -20.9110 -20.9103 -20.7327 -20.7323 -20.7310 -20.7307 -17.4457 -17.4337 -17.1367 -17.1196 -17.1156 -17.1121 -9.5202 -9.5197 -6.4985 -6.4671 -5.2524 -5.2383 -5.1896 -5.1674 -1.7959 -1.7950 -1.3595 -1.3566 -1.2477 -1.2443 -0.7904 -0.7859 -0.4656 -0.4640 0.3790 0.3815 0.4487 0.4525 0.9824 0.9841 5.4921 5.4923 6.5955 6.6302 7.1027 7.1369 7.2666 7.2703 k = 0.3889 0.2245 0.5670 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5586 -22.5586 -20.9111 -20.9104 -20.7328 -20.7323 -20.7311 -20.7308 -17.4479 -17.4360 -17.1369 -17.1200 -17.1158 -17.1124 -9.5073 -9.5068 -6.5130 -6.4821 -5.2452 -5.2309 -5.1834 -5.1619 -1.7924 -1.7915 -1.3743 -1.3715 -1.2458 -1.2424 -0.8056 -0.8012 -0.4651 -0.4635 0.3925 0.3948 0.4384 0.4420 0.9720 0.9737 5.5161 5.5166 6.5809 6.6148 7.1156 7.1485 7.2774 7.2810 k = 0.3843 0.2219 0.5821 ( 5938 PWs) bands (ev): -48.8896 -48.8896 -22.5581 -22.5580 -20.9111 -20.9104 -20.7329 -20.7324 -20.7311 -20.7308 -17.4497 -17.4380 -17.1369 -17.1204 -17.1160 -17.1126 -9.4963 -9.4959 -6.5255 -6.4951 -5.2387 -5.2241 -5.1780 -5.1573 -1.7885 -1.7876 -1.3892 -1.3866 -1.2426 -1.2392 -0.8198 -0.8154 -0.4667 -0.4651 0.4080 0.4094 0.4301 0.4327 0.9629 0.9647 5.5364 5.5373 6.5662 6.5991 7.1283 7.1600 7.2869 7.2904 k = 0.3796 0.2192 0.5973 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5576 -22.5576 -20.9111 -20.9105 -20.7329 -20.7324 -20.7311 -20.7309 -17.4512 -17.4396 -17.1369 -17.1207 -17.1160 -17.1129 -9.4876 -9.4872 -6.5358 -6.5060 -5.2330 -5.2180 -5.1734 -5.1536 -1.7841 -1.7831 -1.4041 -1.4016 -1.2381 -1.2347 -0.8325 -0.8284 -0.4704 -0.4688 0.4172 0.4218 0.4285 0.4320 0.9552 0.9569 5.5528 5.5540 6.5514 6.5833 7.1408 7.1711 7.2949 7.2984 k = 0.3750 0.2165 0.6124 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5573 -22.5573 -20.9112 -20.9105 -20.7330 -20.7324 -20.7312 -20.7310 -17.4522 -17.4408 -17.1368 -17.1210 -17.1161 -17.1131 -9.4812 -9.4808 -6.5437 -6.5145 -5.2280 -5.2128 -5.1697 -5.1510 -1.7791 -1.7781 -1.4187 -1.4164 -1.2323 -1.2289 -0.8438 -0.8399 -0.4765 -0.4748 0.4132 0.4178 0.4454 0.4490 0.9486 0.9503 5.5653 5.5667 6.5368 6.5674 7.1527 7.1816 7.3014 7.3048 k = 0.6250-0.0722 0.4082 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5573 -22.5573 -20.9112 -20.9105 -20.7330 -20.7324 -20.7312 -20.7310 -17.4522 -17.4408 -17.1368 -17.1210 -17.1160 -17.1130 -9.4812 -9.4808 -6.5437 -6.5145 -5.2280 -5.2127 -5.1697 -5.1510 -1.7791 -1.7781 -1.4187 -1.4164 -1.2324 -1.2289 -0.8438 -0.8399 -0.4765 -0.4748 0.4132 0.4179 0.4454 0.4489 0.9487 0.9504 5.5653 5.5667 6.5368 6.5674 7.1527 7.1816 7.3014 7.3048 k = 0.6172-0.0857 0.4082 ( 5924 PWs) bands (ev): -48.8896 -48.8896 -22.5568 -22.5568 -20.9112 -20.9106 -20.7330 -20.7325 -20.7312 -20.7310 -17.4534 -17.4424 -17.1365 -17.1215 -17.1160 -17.1133 -9.4732 -9.4728 -6.5542 -6.5262 -5.2206 -5.2048 -5.1643 -5.1475 -1.7695 -1.7686 -1.4426 -1.4406 -1.2214 -1.2179 -0.8623 -0.8586 -0.4888 -0.4870 0.4058 0.4099 0.4794 0.4826 0.9387 0.9404 5.5819 5.5836 6.5118 6.5404 7.1723 7.1989 7.3106 7.3139 k = 0.6094-0.0992 0.4082 ( 5928 PWs) bands (ev): -48.8896 -48.8896 -22.5565 -22.5565 -20.9113 -20.9106 -20.7331 -20.7325 -20.7313 -20.7311 -17.4543 -17.4438 -17.1361 -17.1220 -17.1159 -17.1135 -9.4665 -9.4662 -6.5635 -6.5367 -5.2137 -5.1973 -5.1591 -5.1443 -1.7590 -1.7580 -1.4656 -1.4639 -1.2102 -1.2068 -0.8820 -0.8786 -0.5014 -0.4996 0.3989 0.4027 0.5149 0.5179 0.9291 0.9307 5.5965 5.5985 6.4864 6.5130 7.1916 7.2160 7.3190 7.3221 k = 0.6016-0.1128 0.4082 ( 5928 PWs) bands (ev): -48.8896 -48.8896 -22.5562 -22.5562 -20.9113 -20.9107 -20.7331 -20.7326 -20.7314 -20.7312 -17.4550 -17.4451 -17.1357 -17.1224 -17.1158 -17.1137 -9.4610 -9.4607 -6.5715 -6.5461 -5.2073 -5.1905 -5.1542 -5.1414 -1.7475 -1.7465 -1.4874 -1.4860 -1.1989 -1.1956 -0.9025 -0.8995 -0.5141 -0.5122 0.3929 0.3964 0.5511 0.5540 0.9199 0.9214 5.6091 5.6113 6.4610 6.4856 7.2105 7.2328 7.3266 7.3296 k = 0.5938-0.1263 0.4082 ( 5932 PWs) bands (ev): -48.8896 -48.8896 -22.5559 -22.5559 -20.9114 -20.9108 -20.7332 -20.7326 -20.7315 -20.7313 -17.4555 -17.4461 -17.1352 -17.1229 -17.1156 -17.1139 -9.4566 -9.4564 -6.5783 -6.5544 -5.2013 -5.1843 -5.1496 -5.1387 -1.7354 -1.7343 -1.5080 -1.5068 -1.1877 -1.1844 -0.9236 -0.9208 -0.5268 -0.5250 0.3876 0.3909 0.5875 0.5902 0.9111 0.9125 5.6197 5.6221 6.4361 6.4589 7.2288 7.2490 7.3335 7.3364 k = 0.5859-0.1398 0.4082 ( 5934 PWs) bands (ev): -48.8896 -48.8896 -22.5557 -22.5557 -20.9115 -20.9109 -20.7332 -20.7327 -20.7316 -20.7314 -17.4558 -17.4471 -17.1347 -17.1234 -17.1155 -17.1140 -9.4532 -9.4530 -6.5841 -6.5618 -5.1958 -5.1786 -5.1452 -5.1362 -1.7227 -1.7216 -1.5273 -1.5263 -1.1765 -1.1733 -0.9448 -0.9423 -0.5395 -0.5376 0.3831 0.3862 0.6233 0.6259 0.9027 0.9041 5.6283 5.6308 6.4122 6.4331 7.2462 7.2645 7.3399 7.3426 k = 0.5781-0.1534 0.4082 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5555 -22.5555 -20.9115 -20.9110 -20.7333 -20.7328 -20.7316 -20.7316 -17.4560 -17.4479 -17.1341 -17.1238 -17.1153 -17.1142 -9.4506 -9.4504 -6.5888 -6.5682 -5.1907 -5.1737 -5.1411 -5.1340 -1.7097 -1.7086 -1.5452 -1.5445 -1.1656 -1.1624 -0.9659 -0.9637 -0.5519 -0.5501 0.3794 0.3821 0.6582 0.6606 0.8949 0.8962 5.6351 5.6377 6.3896 6.4086 7.2626 7.2790 7.3457 7.3482 k = 0.5703-0.1669 0.4082 ( 5928 PWs) bands (ev): -48.8896 -48.8896 -22.5553 -22.5553 -20.9115 -20.9110 -20.7332 -20.7328 -20.7317 -20.7316 -17.4560 -17.4486 -17.1335 -17.1243 -17.1151 -17.1143 -9.4487 -9.4485 -6.5926 -6.5738 -5.1860 -5.1695 -5.1374 -5.1318 -1.6966 -1.6955 -1.5616 -1.5611 -1.1549 -1.1519 -0.9866 -0.9846 -0.5639 -0.5621 0.3762 0.3787 0.6916 0.6938 0.8878 0.8889 5.6402 5.6428 6.3687 6.3858 7.2777 7.2923 7.3511 7.3533 k = 0.5625-0.1804 0.4082 ( 5936 PWs) bands (ev): -48.8896 -48.8896 -22.5552 -22.5552 -20.9116 -20.9111 -20.7333 -20.7329 -20.7317 -20.7317 -17.4560 -17.4493 -17.1329 -17.1247 -17.1150 -17.1143 -9.4473 -9.4472 -6.5956 -6.5787 -5.1817 -5.1660 -5.1339 -5.1297 -1.6837 -1.6825 -1.5766 -1.5762 -1.1448 -1.1418 -1.0065 -1.0048 -0.5754 -0.5737 0.3736 0.3759 0.7229 0.7249 0.8812 0.8822 5.6438 5.6463 6.3497 6.3650 7.2915 7.3042 7.3562 7.3581 k = 0.5547-0.1940 0.4082 ( 5946 PWs) bands (ev): -48.8896 -48.8896 -22.5551 -22.5551 -20.9116 -20.9112 -20.7333 -20.7329 -20.7318 -20.7318 -17.4558 -17.4498 -17.1323 -17.1252 -17.1148 -17.1143 -9.4464 -9.4463 -6.5979 -6.5829 -5.1778 -5.1631 -5.1308 -5.1278 -1.6711 -1.6700 -1.5898 -1.5897 -1.1353 -1.1325 -1.0252 -1.0238 -0.5862 -0.5846 0.3715 0.3735 0.7517 0.7535 0.8753 0.8762 5.6460 5.6483 6.3329 6.3462 7.3037 7.3146 7.3611 7.3626 k = 0.5469-0.2075 0.4082 ( 5940 PWs) bands (ev): -48.8896 -48.8896 -22.5550 -22.5550 -20.9116 -20.9113 -20.7333 -20.7329 -20.7318 -20.7318 -17.4556 -17.4504 -17.1317 -17.1256 -17.1147 -17.1144 -9.4459 -9.4458 -6.5996 -6.5866 -5.1742 -5.1610 -5.1281 -5.1260 -1.6593 -1.6581 -1.6015 -1.6014 -1.1265 -1.1239 -1.0424 -1.0414 -0.5960 -0.5945 0.3699 0.3716 0.7776 0.7793 0.8701 0.8708 5.6472 5.6493 6.3183 6.3298 7.3142 7.3232 7.3658 7.3668 k = 0.5391-0.2210 0.4082 ( 5940 PWs) bands (ev): -48.8896 -48.8896 -22.5550 -22.5550 -20.9116 -20.9113 -20.7333 -20.7330 -20.7319 -20.7319 -17.4553 -17.4509 -17.1312 -17.1261 -17.1146 -17.1144 -9.4456 -9.4455 -6.6006 -6.5897 -5.1710 -5.1595 -5.1258 -5.1244 -1.6486 -1.6472 -1.6116 -1.6112 -1.1189 -1.1164 -1.0576 -1.0570 -0.6048 -0.6035 0.3686 0.3700 0.8003 0.8017 0.8657 0.8663 5.6475 5.6494 6.3062 6.3158 7.3229 7.3300 7.3702 7.3708 k = 0.5312-0.2345 0.4082 ( 5940 PWs) bands (ev): -48.8896 -48.8896 -22.5549 -22.5549 -20.9116 -20.9114 -20.7333 -20.7330 -20.7319 -20.7319 -17.4549 -17.4514 -17.1306 -17.1265 -17.1145 -17.1144 -9.4455 -9.4455 -6.6012 -6.5924 -5.1681 -5.1586 -5.1239 -5.1230 -1.6394 -1.6377 -1.6200 -1.6190 -1.1126 -1.1103 -1.0705 -1.0703 -0.6122 -0.6111 0.3677 0.3688 0.8192 0.8205 0.8622 0.8625 5.6474 5.6489 6.2964 6.3041 7.3299 7.3352 7.3743 7.3745 k = 0.5234-0.2481 0.4082 ( 5934 PWs) bands (ev): -48.8896 -48.8896 -22.5549 -22.5549 -20.9116 -20.9114 -20.7333 -20.7331 -20.7319 -20.7319 -17.4545 -17.4519 -17.1300 -17.1270 -17.1144 -17.1143 -9.4455 -9.4455 -6.6013 -6.5947 -5.1656 -5.1583 -5.1224 -5.1218 -1.6332 -1.6301 -1.6262 -1.6236 -1.1079 -1.1058 -1.0805 -1.0803 -0.6182 -0.6174 0.3670 0.3679 0.8342 0.8353 0.8596 0.8596 5.6469 5.6481 6.2891 6.2949 7.3351 7.3389 7.3777 7.3778 k = 0.5156-0.2616 0.4082 ( 5942 PWs) bands (ev): -48.8896 -48.8896 -22.5549 -22.5549 -20.9116 -20.9115 -20.7333 -20.7331 -20.7320 -20.7320 -17.4541 -17.4523 -17.1295 -17.1274 -17.1143 -17.1143 -9.4456 -9.4455 -6.6010 -6.5966 -5.1634 -5.1585 -5.1213 -5.1210 -1.6330 -1.6315 -1.6236 -1.6225 -1.1055 -1.1037 -1.0870 -1.0866 -0.6226 -0.6220 0.3666 0.3672 0.8446 0.8456 0.8579 0.8581 5.6465 5.6473 6.2842 6.2880 7.3388 7.3412 7.3802 7.3804 k = 0.5078-0.2751 0.4082 ( 5954 PWs) bands (ev): -48.8896 -48.8896 -22.5549 -22.5549 -20.9116 -20.9115 -20.7333 -20.7332 -20.7320 -20.7320 -17.4537 -17.4528 -17.1289 -17.1279 -17.1143 -17.1143 -9.4456 -9.4456 -6.6004 -6.5982 -5.1616 -5.1591 -5.1206 -5.1205 -1.6349 -1.6344 -1.6201 -1.6198 -1.1050 -1.1041 -1.0896 -1.0893 -0.6252 -0.6249 0.3664 0.3667 0.8500 0.8507 0.8580 0.8582 5.6462 5.6466 6.2816 6.2835 7.3412 7.3423 7.3819 7.3820 k = 0.5000-0.2887 0.4082 ( 5962 PWs) bands (ev): -48.8896 -48.8896 -22.5549 -22.5549 -20.9116 -20.9116 -20.7333 -20.7333 -20.7320 -20.7320 -17.4532 -17.4532 -17.1284 -17.1284 -17.1143 -17.1143 -9.4456 -9.4456 -6.5995 -6.5995 -5.1602 -5.1602 -5.1204 -5.1204 -1.6355 -1.6355 -1.6188 -1.6188 -1.1049 -1.1049 -1.0900 -1.0900 -0.6260 -0.6260 0.3664 0.3664 0.8515 0.8515 0.8587 0.8587 5.6463 5.6463 6.2814 6.2814 7.3423 7.3423 7.3825 7.3825 Writing output data file NaClO4.save init_run : 0.74s CPU 0.45s WALL ( 1 calls) electrons : 316.92s CPU 212.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.13s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 316.90s CPU 212.00s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.11s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.44s WALL ( 293 calls) cegterg : 283.12s CPU 192.11s WALL ( 387 calls) Called by sum_band: Called by *egterg: h_psi : 222.79s CPU 133.36s WALL ( 6756 calls) s_psi : 5.01s CPU 3.53s WALL ( 6756 calls) g_psi : 0.38s CPU 0.29s WALL ( 6076 calls) cdiaghg : 58.05s CPU 50.22s WALL ( 6369 calls) cegterg:over : 9.52s CPU 7.39s WALL ( 6076 calls) cegterg:upda : 8.94s CPU 7.08s WALL ( 6076 calls) cegterg:last : 3.38s CPU 3.12s WALL ( 1070 calls) cdiaghg:chol : 3.22s CPU 2.90s WALL ( 6369 calls) cdiaghg:inve : 2.12s CPU 1.86s WALL ( 6369 calls) cdiaghg:para : 3.24s CPU 2.82s WALL ( 12738 calls) Called by h_psi: h_psi:vloc : 208.94s CPU 123.54s WALL ( 6756 calls) h_psi:vnl : 13.49s CPU 9.54s WALL ( 6756 calls) add_vuspsi : 6.68s CPU 4.70s WALL ( 6756 calls) General routines calbec : 6.77s CPU 4.82s WALL ( 6756 calls) fft : 0.04s CPU 0.02s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 200.04s CPU 116.91s WALL ( 680388 calls) interpolate : 0.03s CPU 0.01s WALL ( 4 calls) davcio : 0.38s CPU 1.02s WALL ( 586 calls) Parallel routines fft_scatter : 59.71s CPU 40.36s WALL ( 680411 calls) PWSCF : 5m34.08s CPU 4m 4.51s WALL This run was terminated on: 15:47: 2 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=