Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:10:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Ba2PCl.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 51 14 1489 1101 171 Max 63 52 15 1492 1115 174 Sum 2261 1857 539 53661 39901 6219 bravais-lattice index = 14 lattice parameter (alat) = 15.1713 a.u. unit-cell volume = 948.7954 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.171289 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.833631 celldm(5)= 0.833631 celldm(6)= 0.833631 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.833631 0.552322 0.000000 ) a(3) = ( 0.833631 0.251104 0.491941 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.509322 -0.924164 ) b(2) = ( 0.000000 1.810539 -0.924164 ) b(3) = ( 0.000000 0.000000 2.032764 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Cl 7.00 35.45300 Cl( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 268 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 2) = ( 0.0125000 -0.0188665 -0.0115520), wk = 0.0037313 k( 3) = ( 0.0250000 -0.0377330 -0.0231041), wk = 0.0037313 k( 4) = ( 0.0375000 -0.0565996 -0.0346561), wk = 0.0037313 k( 5) = ( 0.0500000 -0.0754661 -0.0462082), wk = 0.0037313 k( 6) = ( 0.0625000 -0.0943326 -0.0577602), wk = 0.0037313 k( 7) = ( 0.0750000 -0.1131991 -0.0693123), wk = 0.0037313 k( 8) = ( 0.0875000 -0.1320656 -0.0808643), wk = 0.0037313 k( 9) = ( 0.1000000 -0.1509322 -0.0924164), wk = 0.0037313 k( 10) = ( 0.1125000 -0.1697987 -0.1039684), wk = 0.0037313 k( 11) = ( 0.1250000 -0.1886652 -0.1155205), wk = 0.0037313 k( 12) = ( 0.1375000 -0.2075317 -0.1270725), wk = 0.0037313 k( 13) = ( 0.1500000 -0.2263982 -0.1386246), wk = 0.0037313 k( 14) = ( 0.1625000 -0.2452648 -0.1501766), wk = 0.0037313 k( 15) = ( 0.1750000 -0.2641313 -0.1617287), wk = 0.0037313 k( 16) = ( 0.1875000 -0.2829978 -0.1732807), wk = 0.0037313 k( 17) = ( 0.2000000 -0.3018643 -0.1848328), wk = 0.0037313 k( 18) = ( 0.2125000 -0.3207308 -0.1963848), wk = 0.0037313 k( 19) = ( 0.2250000 -0.3395974 -0.2079368), wk = 0.0037313 k( 20) = ( 0.2375000 -0.3584639 -0.2194889), wk = 0.0037313 k( 21) = ( 0.2500000 -0.3773304 -0.2310409), wk = 0.0037313 k( 22) = ( 0.2625000 -0.3961969 -0.2425930), wk = 0.0037313 k( 23) = ( 0.2750000 -0.4150634 -0.2541450), wk = 0.0037313 k( 24) = ( 0.2875000 -0.4339300 -0.2656971), wk = 0.0037313 k( 25) = ( 0.3000000 -0.4527965 -0.2772491), wk = 0.0037313 k( 26) = ( 0.3125000 -0.4716630 -0.2888012), wk = 0.0037313 k( 27) = ( 0.3250000 -0.4905295 -0.3003532), wk = 0.0037313 k( 28) = ( 0.3375000 -0.5093960 -0.3119053), wk = 0.0037313 k( 29) = ( 0.3500000 -0.5282626 -0.3234573), wk = 0.0037313 k( 30) = ( 0.3625000 -0.5471291 -0.3350094), wk = 0.0037313 k( 31) = ( 0.3750000 -0.5659956 -0.3465614), wk = 0.0037313 k( 32) = ( 0.3875000 -0.5848621 -0.3581135), wk = 0.0037313 k( 33) = ( 0.4000000 -0.6037286 -0.3696655), wk = 0.0037313 k( 34) = ( 0.4125000 -0.6225952 -0.3812176), wk = 0.0037313 k( 35) = ( 0.4250000 -0.6414617 -0.3927696), wk = 0.0037313 k( 36) = ( 0.4375000 -0.6603282 -0.4043216), wk = 0.0037313 k( 37) = ( 0.4500000 -0.6791947 -0.4158737), wk = 0.0037313 k( 38) = ( 0.4625000 -0.6980612 -0.4274257), wk = 0.0037313 k( 39) = ( 0.4750000 -0.7169278 -0.4389778), wk = 0.0037313 k( 40) = ( 0.4875000 -0.7357943 -0.4505298), wk = 0.0037313 k( 41) = ( 0.5000000 -0.7546608 -0.4620819), wk = 0.0037313 k( 42) = ( 0.5000000 -0.7546608 -0.4620819), wk = 0.0037313 k( 43) = ( 0.5000000 -0.7416069 -0.4834011), wk = 0.0037313 k( 44) = ( 0.5000000 -0.7285531 -0.5047204), wk = 0.0037313 k( 45) = ( 0.5000000 -0.7154992 -0.5260396), wk = 0.0037313 k( 46) = ( 0.5000000 -0.7024454 -0.5473588), wk = 0.0037313 k( 47) = ( 0.5000000 -0.6893915 -0.5686781), wk = 0.0037313 k( 48) = ( 0.5000000 -0.6763377 -0.5899973), wk = 0.0037313 k( 49) = ( 0.5000000 -0.6632838 -0.6113166), wk = 0.0037313 k( 50) = ( 0.5000000 -0.6502299 -0.6326358), wk = 0.0037313 k( 51) = ( 0.5000000 -0.6371761 -0.6539550), wk = 0.0037313 k( 52) = ( 0.5000000 -0.6241222 -0.6752743), wk = 0.0037313 k( 53) = ( 0.5000000 -0.6110684 -0.6965935), wk = 0.0037313 k( 54) = ( 0.5000000 -0.5980145 -0.7179127), wk = 0.0037313 k( 55) = ( 0.5000000 -0.5849607 -0.7392320), wk = 0.0037313 k( 56) = ( 0.5000000 -0.5719068 -0.7605512), wk = 0.0037313 k( 57) = ( 0.5000000 -0.5588529 -0.7818705), wk = 0.0037313 k( 58) = ( 0.5000000 -0.5457991 -0.8031897), wk = 0.0037313 k( 59) = ( 0.5000000 -0.5327452 -0.8245089), wk = 0.0037313 k( 60) = ( 0.5000000 -0.5196914 -0.8458282), wk = 0.0037313 k( 61) = ( 0.5000000 -0.5066375 -0.8671474), wk = 0.0037313 k( 62) = ( 0.5000000 -0.4935837 -0.8884667), wk = 0.0037313 k( 63) = ( 0.5000000 -0.4805298 -0.9097859), wk = 0.0037313 k( 64) = ( 0.5000000 -0.4674759 -0.9311052), wk = 0.0037313 k( 65) = ( 0.5000000 -0.4544221 -0.9524244), wk = 0.0037313 k( 66) = ( 0.5000000 -0.4413682 -0.9737436), wk = 0.0037313 k( 67) = ( 0.5000000 -0.4283144 -0.9950629), wk = 0.0037313 k( 68) = ( 0.5000000 -0.4152605 -1.0163821), wk = 0.0037313 k( 69) = ( 0.8125419 -0.3211174 -0.8319454), wk = 0.0037313 k( 70) = ( 0.8052734 -0.3101471 -0.8104532), wk = 0.0037313 k( 71) = ( 0.7980050 -0.2991767 -0.7889611), wk = 0.0037313 k( 72) = ( 0.7907366 -0.2882063 -0.7674689), wk = 0.0037313 k( 73) = ( 0.7834682 -0.2772359 -0.7459767), wk = 0.0037313 k( 74) = ( 0.7761998 -0.2662656 -0.7244845), wk = 0.0037313 k( 75) = ( 0.7689314 -0.2552952 -0.7029923), wk = 0.0037313 k( 76) = ( 0.7616629 -0.2443248 -0.6815002), wk = 0.0037313 k( 77) = ( 0.7543945 -0.2333544 -0.6600080), wk = 0.0037313 k( 78) = ( 0.7471261 -0.2223841 -0.6385158), wk = 0.0037313 k( 79) = ( 0.7398577 -0.2114137 -0.6170236), wk = 0.0037313 k( 80) = ( 0.7325893 -0.2004433 -0.5955314), wk = 0.0037313 k( 81) = ( 0.7253209 -0.1894729 -0.5740392), wk = 0.0037313 k( 82) = ( 0.7180525 -0.1785026 -0.5525471), wk = 0.0037313 k( 83) = ( 0.7107840 -0.1675322 -0.5310549), wk = 0.0037313 k( 84) = ( 0.7035156 -0.1565618 -0.5095627), wk = 0.0037313 k( 85) = ( 0.6962472 -0.1455914 -0.4880705), wk = 0.0037313 k( 86) = ( 0.6889788 -0.1346211 -0.4665784), wk = 0.0037313 k( 87) = ( 0.6817104 -0.1236507 -0.4450862), wk = 0.0037313 k( 88) = ( 0.6744420 -0.1126803 -0.4235940), wk = 0.0037313 k( 89) = ( 0.6671736 -0.1017099 -0.4021018), wk = 0.0037313 k( 90) = ( 0.6599051 -0.0907395 -0.3806096), wk = 0.0037313 k( 91) = ( 0.6526367 -0.0797692 -0.3591174), wk = 0.0037313 k( 92) = ( 0.6453683 -0.0687988 -0.3376253), wk = 0.0037313 k( 93) = ( 0.6380999 -0.0578284 -0.3161331), wk = 0.0037313 k( 94) = ( 0.6308315 -0.0468580 -0.2946409), wk = 0.0037313 k( 95) = ( 0.6235631 -0.0358877 -0.2731487), wk = 0.0037313 k( 96) = ( 0.6162947 -0.0249173 -0.2516566), wk = 0.0037313 k( 97) = ( 0.6090262 -0.0139469 -0.2301644), wk = 0.0037313 k( 98) = ( 0.6017578 -0.0029765 -0.2086722), wk = 0.0037313 k( 99) = ( 0.5944894 0.0079938 -0.1871800), wk = 0.0037313 k( 100) = ( 0.5872210 0.0189642 -0.1656878), wk = 0.0037313 k( 101) = ( 0.5799526 0.0299346 -0.1441957), wk = 0.0037313 k( 102) = ( 0.5726841 0.0409050 -0.1227035), wk = 0.0037313 k( 103) = ( 0.5654157 0.0518753 -0.1012113), wk = 0.0037313 k( 104) = ( 0.5581473 0.0628457 -0.0797191), wk = 0.0037313 k( 105) = ( 0.5508789 0.0738161 -0.0582269), wk = 0.0037313 k( 106) = ( 0.5436105 0.0847865 -0.0367347), wk = 0.0037313 k( 107) = ( 0.5363421 0.0957568 -0.0152426), wk = 0.0037313 k( 108) = ( 0.5290737 0.1067272 0.0062496), wk = 0.0037313 k( 109) = ( 0.5218052 0.1176976 0.0277418), wk = 0.0037313 k( 110) = ( 0.5145368 0.1286680 0.0492340), wk = 0.0037313 k( 111) = ( 0.5072684 0.1396383 0.0707261), wk = 0.0037313 k( 112) = ( 0.5000000 0.1506087 0.0922183), wk = 0.0037313 k( 113) = ( 0.5000000 0.1506087 0.0922183), wk = 0.0037313 k( 114) = ( 0.4761905 0.1434369 0.0878270), wk = 0.0037313 k( 115) = ( 0.4523810 0.1362650 0.0834356), wk = 0.0037313 k( 116) = ( 0.4285714 0.1290932 0.0790443), wk = 0.0037313 k( 117) = ( 0.4047619 0.1219214 0.0746529), wk = 0.0037313 k( 118) = ( 0.3809524 0.1147495 0.0702616), wk = 0.0037313 k( 119) = ( 0.3571429 0.1075777 0.0658702), wk = 0.0037313 k( 120) = ( 0.3333333 0.1004058 0.0614789), wk = 0.0037313 k( 121) = ( 0.3095238 0.0932340 0.0570875), wk = 0.0037313 k( 122) = ( 0.2857143 0.0860621 0.0526962), wk = 0.0037313 k( 123) = ( 0.2619048 0.0788903 0.0483048), wk = 0.0037313 k( 124) = ( 0.2380952 0.0717184 0.0439135), wk = 0.0037313 k( 125) = ( 0.2142857 0.0645466 0.0395221), wk = 0.0037313 k( 126) = ( 0.1904762 0.0573748 0.0351308), wk = 0.0037313 k( 127) = ( 0.1666667 0.0502029 0.0307394), wk = 0.0037313 k( 128) = ( 0.1428571 0.0430311 0.0263481), wk = 0.0037313 k( 129) = ( 0.1190476 0.0358592 0.0219567), wk = 0.0037313 k( 130) = ( 0.0952381 0.0286874 0.0175654), wk = 0.0037313 k( 131) = ( 0.0714286 0.0215155 0.0131740), wk = 0.0037313 k( 132) = ( 0.0476191 0.0143437 0.0087827), wk = 0.0037313 k( 133) = ( 0.0238095 0.0071718 0.0043913), wk = 0.0037313 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 136) = ( 0.0073134 -0.0110382 -0.0216251), wk = 0.0037313 k( 137) = ( 0.0146268 -0.0220765 -0.0432503), wk = 0.0037313 k( 138) = ( 0.0219401 -0.0331147 -0.0648754), wk = 0.0037313 k( 139) = ( 0.0292535 -0.0441530 -0.0865006), wk = 0.0037313 k( 140) = ( 0.0365669 -0.0551912 -0.1081257), wk = 0.0037313 k( 141) = ( 0.0438803 -0.0662295 -0.1297509), wk = 0.0037313 k( 142) = ( 0.0511937 -0.0772677 -0.1513761), wk = 0.0037313 k( 143) = ( 0.0585071 -0.0883060 -0.1730012), wk = 0.0037313 k( 144) = ( 0.0658205 -0.0993442 -0.1946264), wk = 0.0037313 k( 145) = ( 0.0731338 -0.1103825 -0.2162515), wk = 0.0037313 k( 146) = ( 0.0804472 -0.1214207 -0.2378767), wk = 0.0037313 k( 147) = ( 0.0877606 -0.1324590 -0.2595018), wk = 0.0037313 k( 148) = ( 0.0950740 -0.1434972 -0.2811270), wk = 0.0037313 k( 149) = ( 0.1023874 -0.1545355 -0.3027521), wk = 0.0037313 k( 150) = ( 0.1097008 -0.1655737 -0.3243773), wk = 0.0037313 k( 151) = ( 0.1170141 -0.1766120 -0.3460024), wk = 0.0037313 k( 152) = ( 0.1243275 -0.1876502 -0.3676276), wk = 0.0037313 k( 153) = ( 0.1316409 -0.1986885 -0.3892527), wk = 0.0037313 k( 154) = ( 0.1389543 -0.2097267 -0.4108779), wk = 0.0037313 k( 155) = ( 0.1462677 -0.2207650 -0.4325030), wk = 0.0037313 k( 156) = ( 0.1535811 -0.2318032 -0.4541282), wk = 0.0037313 k( 157) = ( 0.1608945 -0.2428415 -0.4757533), wk = 0.0037313 k( 158) = ( 0.1682078 -0.2538797 -0.4973785), wk = 0.0037313 k( 159) = ( 0.1755212 -0.2649180 -0.5190036), wk = 0.0037313 k( 160) = ( 0.1828346 -0.2759562 -0.5406288), wk = 0.0037313 k( 161) = ( 0.1901480 -0.2869945 -0.5622539), wk = 0.0037313 k( 162) = ( 0.1974614 -0.2980327 -0.5838791), wk = 0.0037313 k( 163) = ( 0.2047748 -0.3090710 -0.6055042), wk = 0.0037313 k( 164) = ( 0.2120882 -0.3201092 -0.6271294), wk = 0.0037313 k( 165) = ( 0.2194015 -0.3311475 -0.6487545), wk = 0.0037313 k( 166) = ( 0.2267149 -0.3421857 -0.6703797), wk = 0.0037313 k( 167) = ( 0.2340283 -0.3532240 -0.6920048), wk = 0.0037313 k( 168) = ( 0.2413417 -0.3642622 -0.7136300), wk = 0.0037313 k( 169) = ( 0.2486551 -0.3753005 -0.7352551), wk = 0.0037313 k( 170) = ( 0.2559685 -0.3863387 -0.7568803), wk = 0.0037313 k( 171) = ( 0.2632818 -0.3973770 -0.7785054), wk = 0.0037313 k( 172) = ( 0.2705952 -0.4084152 -0.8001306), wk = 0.0037313 k( 173) = ( 0.2779086 -0.4194535 -0.8217557), wk = 0.0037313 k( 174) = ( 0.2852220 -0.4304917 -0.8433809), wk = 0.0037313 k( 175) = ( 0.2925354 -0.4415300 -0.8650060), wk = 0.0037313 k( 176) = ( 0.2998488 -0.4525682 -0.8866312), wk = 0.0037313 k( 177) = ( 0.3071622 -0.4636065 -0.9082564), wk = 0.0037313 k( 178) = ( 0.3144755 -0.4746447 -0.9298815), wk = 0.0037313 k( 179) = ( 0.3217889 -0.4856830 -0.9515067), wk = 0.0037313 k( 180) = ( 0.3291023 -0.4967212 -0.9731318), wk = 0.0037313 k( 181) = ( 0.3364157 -0.5077595 -0.9947570), wk = 0.0037313 k( 182) = ( 0.3437291 -0.5187977 -1.0163821), wk = 0.0037313 k( 183) = ( 0.6562709 -0.3681890 -0.9241638), wk = 0.0037313 k( 184) = ( 0.6491677 -0.3446073 -0.9241638), wk = 0.0037313 k( 185) = ( 0.6420645 -0.3210255 -0.9241638), wk = 0.0037313 k( 186) = ( 0.6349613 -0.2974438 -0.9241638), wk = 0.0037313 k( 187) = ( 0.6278580 -0.2738621 -0.9241638), wk = 0.0037313 k( 188) = ( 0.6207548 -0.2502804 -0.9241638), wk = 0.0037313 k( 189) = ( 0.6136516 -0.2266987 -0.9241638), wk = 0.0037313 k( 190) = ( 0.6065484 -0.2031170 -0.9241638), wk = 0.0037313 k( 191) = ( 0.5994451 -0.1795353 -0.9241638), wk = 0.0037313 k( 192) = ( 0.5923419 -0.1559535 -0.9241638), wk = 0.0037313 k( 193) = ( 0.5852387 -0.1323718 -0.9241638), wk = 0.0037313 k( 194) = ( 0.5781355 -0.1087901 -0.9241638), wk = 0.0037313 k( 195) = ( 0.5710322 -0.0852084 -0.9241638), wk = 0.0037313 k( 196) = ( 0.5639290 -0.0616267 -0.9241638), wk = 0.0037313 k( 197) = ( 0.5568258 -0.0380450 -0.9241638), wk = 0.0037313 k( 198) = ( 0.5497226 -0.0144633 -0.9241638), wk = 0.0037313 k( 199) = ( 0.5426193 0.0091185 -0.9241638), wk = 0.0037313 k( 200) = ( 0.5355161 0.0327002 -0.9241638), wk = 0.0037313 k( 201) = ( 0.5284129 0.0562819 -0.9241638), wk = 0.0037313 k( 202) = ( 0.5213097 0.0798636 -0.9241638), wk = 0.0037313 k( 203) = ( 0.5142064 0.1034453 -0.9241638), wk = 0.0037313 k( 204) = ( 0.5071032 0.1270270 -0.9241638), wk = 0.0037313 k( 205) = ( 0.5000000 0.1506087 -0.9241638), wk = 0.0037313 k( 206) = ( 0.5000000 0.1506087 -0.9241638), wk = 0.0037313 k( 207) = ( 0.5195339 0.1564927 -0.9126365), wk = 0.0037313 k( 208) = ( 0.5390677 0.1623766 -0.9011092), wk = 0.0037313 k( 209) = ( 0.5586016 0.1682606 -0.8895819), wk = 0.0037313 k( 210) = ( 0.5781355 0.1741445 -0.8780546), wk = 0.0037313 k( 211) = ( 0.5976693 0.1800284 -0.8665273), wk = 0.0037313 k( 212) = ( 0.6172032 0.1859124 -0.8550000), wk = 0.0037313 k( 213) = ( 0.6367371 0.1917963 -0.8434727), wk = 0.0037313 k( 214) = ( 0.6562709 0.1976803 -0.8319454), wk = 0.0037313 k( 215) = ( 0.6562709 0.1976803 -0.8319454), wk = 0.0037313 k( 216) = ( 0.6520474 0.1964081 -0.8069680), wk = 0.0037313 k( 217) = ( 0.6478238 0.1951359 -0.7819906), wk = 0.0037313 k( 218) = ( 0.6436003 0.1938637 -0.7570132), wk = 0.0037313 k( 219) = ( 0.6393768 0.1925914 -0.7320358), wk = 0.0037313 k( 220) = ( 0.6351532 0.1913192 -0.7070584), wk = 0.0037313 k( 221) = ( 0.6309297 0.1900470 -0.6820810), wk = 0.0037313 k( 222) = ( 0.6267062 0.1887748 -0.6571036), wk = 0.0037313 k( 223) = ( 0.6224826 0.1875026 -0.6321262), wk = 0.0037313 k( 224) = ( 0.6182591 0.1862304 -0.6071488), wk = 0.0037313 k( 225) = ( 0.6140355 0.1849582 -0.5821714), wk = 0.0037313 k( 226) = ( 0.6098120 0.1836860 -0.5571940), wk = 0.0037313 k( 227) = ( 0.6055885 0.1824138 -0.5322166), wk = 0.0037313 k( 228) = ( 0.6013649 0.1811416 -0.5072392), wk = 0.0037313 k( 229) = ( 0.5971414 0.1798694 -0.4822618), wk = 0.0037313 k( 230) = ( 0.5929178 0.1785972 -0.4572844), wk = 0.0037313 k( 231) = ( 0.5886943 0.1773250 -0.4323070), wk = 0.0037313 k( 232) = ( 0.5844708 0.1760528 -0.4073296), wk = 0.0037313 k( 233) = ( 0.5802472 0.1747806 -0.3823522), wk = 0.0037313 k( 234) = ( 0.5760237 0.1735084 -0.3573748), wk = 0.0037313 k( 235) = ( 0.5718002 0.1722362 -0.3323974), wk = 0.0037313 k( 236) = ( 0.5675766 0.1709640 -0.3074201), wk = 0.0037313 k( 237) = ( 0.5633531 0.1696918 -0.2824426), wk = 0.0037313 k( 238) = ( 0.5591295 0.1684196 -0.2574652), wk = 0.0037313 k( 239) = ( 0.5549060 0.1671474 -0.2324878), wk = 0.0037313 k( 240) = ( 0.5506825 0.1658752 -0.2075104), wk = 0.0037313 k( 241) = ( 0.5464589 0.1646030 -0.1825330), wk = 0.0037313 k( 242) = ( 0.5422354 0.1633308 -0.1575557), wk = 0.0037313 k( 243) = ( 0.5380118 0.1620586 -0.1325783), wk = 0.0037313 k( 244) = ( 0.5337883 0.1607864 -0.1076009), wk = 0.0037313 k( 245) = ( 0.5295648 0.1595142 -0.0826235), wk = 0.0037313 k( 246) = ( 0.5253412 0.1582420 -0.0576460), wk = 0.0037313 k( 247) = ( 0.5211177 0.1569697 -0.0326687), wk = 0.0037313 k( 248) = ( 0.5168942 0.1556975 -0.0076912), wk = 0.0037313 k( 249) = ( 0.5126706 0.1544253 0.0172861), wk = 0.0037313 k( 250) = ( 0.5084471 0.1531531 0.0422635), wk = 0.0037313 k( 251) = ( 0.5042235 0.1518809 0.0672409), wk = 0.0037313 k( 252) = ( 0.5000000 0.1506087 0.0922183), wk = 0.0037313 k( 253) = ( 0.5000000 -0.7546608 -0.4620819), wk = 0.0037313 k( 254) = ( 0.5208361 -0.7446202 -0.4559340), wk = 0.0037313 k( 255) = ( 0.5416722 -0.7345796 -0.4497861), wk = 0.0037313 k( 256) = ( 0.5625084 -0.7245391 -0.4436382), wk = 0.0037313 k( 257) = ( 0.5833445 -0.7144985 -0.4374903), wk = 0.0037313 k( 258) = ( 0.6041806 -0.7044579 -0.4313424), wk = 0.0037313 k( 259) = ( 0.6250167 -0.6944173 -0.4251945), wk = 0.0037313 k( 260) = ( 0.6458529 -0.6843767 -0.4190467), wk = 0.0037313 k( 261) = ( 0.6666890 -0.6743361 -0.4128988), wk = 0.0037313 k( 262) = ( 0.6875251 -0.6642956 -0.4067509), wk = 0.0037313 k( 263) = ( 0.7083612 -0.6542550 -0.4006030), wk = 0.0037313 k( 264) = ( 0.7291974 -0.6442144 -0.3944551), wk = 0.0037313 k( 265) = ( 0.7500335 -0.6341738 -0.3883072), wk = 0.0037313 k( 266) = ( 0.7708696 -0.6241332 -0.3821593), wk = 0.0037313 k( 267) = ( 0.7917057 -0.6140926 -0.3760114), wk = 0.0037313 k( 268) = ( 0.8125419 -0.6040521 -0.3698635), wk = 0.0037313 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 2) = ( 0.0125000 -0.0000000 -0.0000000), wk = 0.0037313 k( 3) = ( 0.0250000 -0.0000000 -0.0000000), wk = 0.0037313 k( 4) = ( 0.0375000 -0.0000000 -0.0000000), wk = 0.0037313 k( 5) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0037313 k( 6) = ( 0.0625000 -0.0000000 -0.0000000), wk = 0.0037313 k( 7) = ( 0.0750000 -0.0000000 -0.0000000), wk = 0.0037313 k( 8) = ( 0.0875000 -0.0000000 -0.0000000), wk = 0.0037313 k( 9) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0037313 k( 10) = ( 0.1125000 -0.0000000 0.0000000), wk = 0.0037313 k( 11) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0037313 k( 12) = ( 0.1375000 -0.0000000 0.0000000), wk = 0.0037313 k( 13) = ( 0.1500000 -0.0000000 -0.0000000), wk = 0.0037313 k( 14) = ( 0.1625000 -0.0000000 -0.0000000), wk = 0.0037313 k( 15) = ( 0.1750000 -0.0000000 -0.0000000), wk = 0.0037313 k( 16) = ( 0.1875000 -0.0000000 -0.0000000), wk = 0.0037313 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0037313 k( 18) = ( 0.2125000 -0.0000000 -0.0000000), wk = 0.0037313 k( 19) = ( 0.2250000 -0.0000000 0.0000000), wk = 0.0037313 k( 20) = ( 0.2375000 -0.0000000 -0.0000000), wk = 0.0037313 k( 21) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0037313 k( 22) = ( 0.2625000 -0.0000000 -0.0000000), wk = 0.0037313 k( 23) = ( 0.2750000 -0.0000000 0.0000000), wk = 0.0037313 k( 24) = ( 0.2875000 -0.0000000 -0.0000000), wk = 0.0037313 k( 25) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0037313 k( 26) = ( 0.3125000 -0.0000000 -0.0000000), wk = 0.0037313 k( 27) = ( 0.3250000 -0.0000000 -0.0000000), wk = 0.0037313 k( 28) = ( 0.3375000 -0.0000000 0.0000000), wk = 0.0037313 k( 29) = ( 0.3500000 -0.0000000 -0.0000000), wk = 0.0037313 k( 30) = ( 0.3625000 -0.0000000 0.0000000), wk = 0.0037313 k( 31) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0037313 k( 32) = ( 0.3875000 -0.0000000 0.0000000), wk = 0.0037313 k( 33) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0037313 k( 34) = ( 0.4125000 -0.0000000 -0.0000000), wk = 0.0037313 k( 35) = ( 0.4250000 -0.0000000 -0.0000000), wk = 0.0037313 k( 36) = ( 0.4375000 -0.0000000 -0.0000000), wk = 0.0037313 k( 37) = ( 0.4500000 -0.0000000 0.0000000), wk = 0.0037313 k( 38) = ( 0.4625000 -0.0000000 0.0000000), wk = 0.0037313 k( 39) = ( 0.4750000 -0.0000000 -0.0000000), wk = 0.0037313 k( 40) = ( 0.4875000 -0.0000000 -0.0000000), wk = 0.0037313 k( 41) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0037313 k( 42) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0037313 k( 43) = ( 0.5000000 0.0072099 -0.0072099), wk = 0.0037313 k( 44) = ( 0.5000000 0.0144199 -0.0144199), wk = 0.0037313 k( 45) = ( 0.5000000 0.0216298 -0.0216298), wk = 0.0037313 k( 46) = ( 0.5000000 0.0288397 -0.0288397), wk = 0.0037313 k( 47) = ( 0.5000000 0.0360496 -0.0360496), wk = 0.0037313 k( 48) = ( 0.5000000 0.0432596 -0.0432596), wk = 0.0037313 k( 49) = ( 0.5000000 0.0504695 -0.0504695), wk = 0.0037313 k( 50) = ( 0.5000000 0.0576794 -0.0576794), wk = 0.0037313 k( 51) = ( 0.5000000 0.0648894 -0.0648894), wk = 0.0037313 k( 52) = ( 0.5000000 0.0720993 -0.0720993), wk = 0.0037313 k( 53) = ( 0.5000000 0.0793092 -0.0793092), wk = 0.0037313 k( 54) = ( 0.5000000 0.0865191 -0.0865191), wk = 0.0037313 k( 55) = ( 0.5000000 0.0937291 -0.0937291), wk = 0.0037313 k( 56) = ( 0.5000000 0.1009390 -0.1009390), wk = 0.0037313 k( 57) = ( 0.5000000 0.1081489 -0.1081489), wk = 0.0037313 k( 58) = ( 0.5000000 0.1153589 -0.1153589), wk = 0.0037313 k( 59) = ( 0.5000000 0.1225688 -0.1225688), wk = 0.0037313 k( 60) = ( 0.5000000 0.1297787 -0.1297787), wk = 0.0037313 k( 61) = ( 0.5000000 0.1369886 -0.1369886), wk = 0.0037313 k( 62) = ( 0.5000000 0.1441986 -0.1441986), wk = 0.0037313 k( 63) = ( 0.5000000 0.1514085 -0.1514085), wk = 0.0037313 k( 64) = ( 0.5000000 0.1586184 -0.1586184), wk = 0.0037313 k( 65) = ( 0.5000000 0.1658284 -0.1658284), wk = 0.0037313 k( 66) = ( 0.5000000 0.1730383 -0.1730383), wk = 0.0037313 k( 67) = ( 0.5000000 0.1802482 -0.1802482), wk = 0.0037313 k( 68) = ( 0.5000000 0.1874581 -0.1874581), wk = 0.0037313 k( 69) = ( 0.8125419 0.5000000 0.1874581), wk = 0.0037313 k( 70) = ( 0.8052734 0.5000000 0.1947266), wk = 0.0037313 k( 71) = ( 0.7980050 0.5000000 0.2019950), wk = 0.0037313 k( 72) = ( 0.7907366 0.5000000 0.2092634), wk = 0.0037313 k( 73) = ( 0.7834682 0.5000000 0.2165318), wk = 0.0037313 k( 74) = ( 0.7761998 0.5000000 0.2238002), wk = 0.0037313 k( 75) = ( 0.7689314 0.5000000 0.2310686), wk = 0.0037313 k( 76) = ( 0.7616629 0.5000000 0.2383370), wk = 0.0037313 k( 77) = ( 0.7543945 0.5000000 0.2456055), wk = 0.0037313 k( 78) = ( 0.7471261 0.5000000 0.2528739), wk = 0.0037313 k( 79) = ( 0.7398577 0.5000000 0.2601423), wk = 0.0037313 k( 80) = ( 0.7325893 0.5000000 0.2674107), wk = 0.0037313 k( 81) = ( 0.7253209 0.5000000 0.2746791), wk = 0.0037313 k( 82) = ( 0.7180525 0.5000000 0.2819475), wk = 0.0037313 k( 83) = ( 0.7107840 0.5000000 0.2892160), wk = 0.0037313 k( 84) = ( 0.7035156 0.5000000 0.2964844), wk = 0.0037313 k( 85) = ( 0.6962472 0.5000000 0.3037528), wk = 0.0037313 k( 86) = ( 0.6889788 0.5000000 0.3110212), wk = 0.0037313 k( 87) = ( 0.6817104 0.5000000 0.3182896), wk = 0.0037313 k( 88) = ( 0.6744420 0.5000000 0.3255580), wk = 0.0037313 k( 89) = ( 0.6671736 0.5000000 0.3328264), wk = 0.0037313 k( 90) = ( 0.6599051 0.5000000 0.3400949), wk = 0.0037313 k( 91) = ( 0.6526367 0.5000000 0.3473633), wk = 0.0037313 k( 92) = ( 0.6453683 0.5000000 0.3546317), wk = 0.0037313 k( 93) = ( 0.6380999 0.5000000 0.3619001), wk = 0.0037313 k( 94) = ( 0.6308315 0.5000000 0.3691685), wk = 0.0037313 k( 95) = ( 0.6235631 0.5000000 0.3764369), wk = 0.0037313 k( 96) = ( 0.6162947 0.5000000 0.3837053), wk = 0.0037313 k( 97) = ( 0.6090262 0.5000000 0.3909738), wk = 0.0037313 k( 98) = ( 0.6017578 0.5000000 0.3982422), wk = 0.0037313 k( 99) = ( 0.5944894 0.5000000 0.4055106), wk = 0.0037313 k( 100) = ( 0.5872210 0.5000000 0.4127790), wk = 0.0037313 k( 101) = ( 0.5799526 0.5000000 0.4200474), wk = 0.0037313 k( 102) = ( 0.5726841 0.5000000 0.4273158), wk = 0.0037313 k( 103) = ( 0.5654157 0.5000000 0.4345843), wk = 0.0037313 k( 104) = ( 0.5581473 0.5000000 0.4418527), wk = 0.0037313 k( 105) = ( 0.5508789 0.5000000 0.4491211), wk = 0.0037313 k( 106) = ( 0.5436105 0.5000000 0.4563895), wk = 0.0037313 k( 107) = ( 0.5363421 0.5000000 0.4636579), wk = 0.0037313 k( 108) = ( 0.5290737 0.5000000 0.4709263), wk = 0.0037313 k( 109) = ( 0.5218052 0.5000000 0.4781947), wk = 0.0037313 k( 110) = ( 0.5145368 0.5000000 0.4854632), wk = 0.0037313 k( 111) = ( 0.5072684 0.5000000 0.4927316), wk = 0.0037313 k( 112) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 k( 113) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 k( 114) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0037313 k( 115) = ( 0.4523810 0.4523809 0.4523809), wk = 0.0037313 k( 116) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0037313 k( 117) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0037313 k( 118) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0037313 k( 119) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0037313 k( 120) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0037313 k( 121) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0037313 k( 122) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0037313 k( 123) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0037313 k( 124) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0037313 k( 125) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0037313 k( 126) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0037313 k( 127) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0037313 k( 128) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0037313 k( 129) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0037313 k( 130) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0037313 k( 131) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0037313 k( 132) = ( 0.0476191 0.0476190 0.0476191), wk = 0.0037313 k( 133) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0037313 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 136) = ( 0.0073134 -0.0000000 -0.0073134), wk = 0.0037313 k( 137) = ( 0.0146268 -0.0000000 -0.0146268), wk = 0.0037313 k( 138) = ( 0.0219401 0.0000000 -0.0219401), wk = 0.0037313 k( 139) = ( 0.0292535 -0.0000000 -0.0292535), wk = 0.0037313 k( 140) = ( 0.0365669 -0.0000000 -0.0365669), wk = 0.0037313 k( 141) = ( 0.0438803 -0.0000000 -0.0438803), wk = 0.0037313 k( 142) = ( 0.0511937 -0.0000000 -0.0511937), wk = 0.0037313 k( 143) = ( 0.0585071 -0.0000000 -0.0585071), wk = 0.0037313 k( 144) = ( 0.0658205 -0.0000000 -0.0658205), wk = 0.0037313 k( 145) = ( 0.0731338 -0.0000000 -0.0731338), wk = 0.0037313 k( 146) = ( 0.0804472 -0.0000000 -0.0804472), wk = 0.0037313 k( 147) = ( 0.0877606 -0.0000000 -0.0877606), wk = 0.0037313 k( 148) = ( 0.0950740 -0.0000000 -0.0950740), wk = 0.0037313 k( 149) = ( 0.1023874 -0.0000000 -0.1023874), wk = 0.0037313 k( 150) = ( 0.1097008 -0.0000000 -0.1097008), wk = 0.0037313 k( 151) = ( 0.1170141 -0.0000000 -0.1170141), wk = 0.0037313 k( 152) = ( 0.1243275 -0.0000000 -0.1243275), wk = 0.0037313 k( 153) = ( 0.1316409 -0.0000000 -0.1316409), wk = 0.0037313 k( 154) = ( 0.1389543 -0.0000000 -0.1389543), wk = 0.0037313 k( 155) = ( 0.1462677 -0.0000000 -0.1462677), wk = 0.0037313 k( 156) = ( 0.1535811 -0.0000000 -0.1535811), wk = 0.0037313 k( 157) = ( 0.1608945 -0.0000000 -0.1608945), wk = 0.0037313 k( 158) = ( 0.1682078 -0.0000000 -0.1682078), wk = 0.0037313 k( 159) = ( 0.1755212 -0.0000000 -0.1755212), wk = 0.0037313 k( 160) = ( 0.1828346 -0.0000000 -0.1828346), wk = 0.0037313 k( 161) = ( 0.1901480 -0.0000000 -0.1901480), wk = 0.0037313 k( 162) = ( 0.1974614 -0.0000000 -0.1974614), wk = 0.0037313 k( 163) = ( 0.2047748 -0.0000000 -0.2047748), wk = 0.0037313 k( 164) = ( 0.2120882 -0.0000000 -0.2120882), wk = 0.0037313 k( 165) = ( 0.2194015 -0.0000000 -0.2194015), wk = 0.0037313 k( 166) = ( 0.2267149 -0.0000000 -0.2267149), wk = 0.0037313 k( 167) = ( 0.2340283 -0.0000000 -0.2340283), wk = 0.0037313 k( 168) = ( 0.2413417 -0.0000000 -0.2413417), wk = 0.0037313 k( 169) = ( 0.2486551 -0.0000000 -0.2486551), wk = 0.0037313 k( 170) = ( 0.2559685 -0.0000000 -0.2559685), wk = 0.0037313 k( 171) = ( 0.2632818 -0.0000000 -0.2632818), wk = 0.0037313 k( 172) = ( 0.2705952 -0.0000000 -0.2705952), wk = 0.0037313 k( 173) = ( 0.2779086 -0.0000000 -0.2779086), wk = 0.0037313 k( 174) = ( 0.2852220 -0.0000000 -0.2852220), wk = 0.0037313 k( 175) = ( 0.2925354 -0.0000000 -0.2925354), wk = 0.0037313 k( 176) = ( 0.2998488 -0.0000000 -0.2998488), wk = 0.0037313 k( 177) = ( 0.3071622 -0.0000000 -0.3071622), wk = 0.0037313 k( 178) = ( 0.3144755 -0.0000000 -0.3144755), wk = 0.0037313 k( 179) = ( 0.3217889 -0.0000000 -0.3217889), wk = 0.0037313 k( 180) = ( 0.3291023 -0.0000000 -0.3291023), wk = 0.0037313 k( 181) = ( 0.3364157 -0.0000000 -0.3364157), wk = 0.0037313 k( 182) = ( 0.3437291 -0.0000000 -0.3437291), wk = 0.0037313 k( 183) = ( 0.6562709 0.3437291 -0.0000000), wk = 0.0037313 k( 184) = ( 0.6491677 0.3508323 -0.0000000), wk = 0.0037313 k( 185) = ( 0.6420645 0.3579355 -0.0000000), wk = 0.0037313 k( 186) = ( 0.6349613 0.3650387 -0.0000000), wk = 0.0037313 k( 187) = ( 0.6278580 0.3721420 -0.0000000), wk = 0.0037313 k( 188) = ( 0.6207548 0.3792452 -0.0000000), wk = 0.0037313 k( 189) = ( 0.6136516 0.3863484 -0.0000000), wk = 0.0037313 k( 190) = ( 0.6065484 0.3934516 -0.0000000), wk = 0.0037313 k( 191) = ( 0.5994451 0.4005549 -0.0000000), wk = 0.0037313 k( 192) = ( 0.5923419 0.4076581 -0.0000000), wk = 0.0037313 k( 193) = ( 0.5852387 0.4147613 -0.0000000), wk = 0.0037313 k( 194) = ( 0.5781355 0.4218645 -0.0000000), wk = 0.0037313 k( 195) = ( 0.5710322 0.4289678 -0.0000000), wk = 0.0037313 k( 196) = ( 0.5639290 0.4360710 -0.0000000), wk = 0.0037313 k( 197) = ( 0.5568258 0.4431742 -0.0000000), wk = 0.0037313 k( 198) = ( 0.5497226 0.4502774 -0.0000000), wk = 0.0037313 k( 199) = ( 0.5426193 0.4573807 -0.0000000), wk = 0.0037313 k( 200) = ( 0.5355161 0.4644839 -0.0000000), wk = 0.0037313 k( 201) = ( 0.5284129 0.4715871 -0.0000000), wk = 0.0037313 k( 202) = ( 0.5213097 0.4786903 -0.0000000), wk = 0.0037313 k( 203) = ( 0.5142064 0.4857935 -0.0000000), wk = 0.0037313 k( 204) = ( 0.5071032 0.4928968 -0.0000000), wk = 0.0037313 k( 205) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037313 k( 206) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037313 k( 207) = ( 0.5195339 0.5195339 0.0234323), wk = 0.0037313 k( 208) = ( 0.5390677 0.5390677 0.0468645), wk = 0.0037313 k( 209) = ( 0.5586016 0.5586016 0.0702968), wk = 0.0037313 k( 210) = ( 0.5781355 0.5781355 0.0937291), wk = 0.0037313 k( 211) = ( 0.5976693 0.5976693 0.1171613), wk = 0.0037313 k( 212) = ( 0.6172032 0.6172032 0.1405936), wk = 0.0037313 k( 213) = ( 0.6367371 0.6367371 0.1640259), wk = 0.0037313 k( 214) = ( 0.6562709 0.6562709 0.1874581), wk = 0.0037313 k( 215) = ( 0.6562709 0.6562709 0.1874581), wk = 0.0037313 k( 216) = ( 0.6520474 0.6520474 0.1959052), wk = 0.0037313 k( 217) = ( 0.6478238 0.6478238 0.2043523), wk = 0.0037313 k( 218) = ( 0.6436003 0.6436003 0.2127994), wk = 0.0037313 k( 219) = ( 0.6393768 0.6393768 0.2212464), wk = 0.0037313 k( 220) = ( 0.6351532 0.6351532 0.2296935), wk = 0.0037313 k( 221) = ( 0.6309297 0.6309297 0.2381406), wk = 0.0037313 k( 222) = ( 0.6267062 0.6267062 0.2465877), wk = 0.0037313 k( 223) = ( 0.6224826 0.6224826 0.2550348), wk = 0.0037313 k( 224) = ( 0.6182591 0.6182591 0.2634818), wk = 0.0037313 k( 225) = ( 0.6140355 0.6140355 0.2719289), wk = 0.0037313 k( 226) = ( 0.6098120 0.6098120 0.2803760), wk = 0.0037313 k( 227) = ( 0.6055885 0.6055885 0.2888231), wk = 0.0037313 k( 228) = ( 0.6013649 0.6013649 0.2972702), wk = 0.0037313 k( 229) = ( 0.5971414 0.5971414 0.3057172), wk = 0.0037313 k( 230) = ( 0.5929178 0.5929178 0.3141643), wk = 0.0037313 k( 231) = ( 0.5886943 0.5886943 0.3226114), wk = 0.0037313 k( 232) = ( 0.5844708 0.5844708 0.3310585), wk = 0.0037313 k( 233) = ( 0.5802472 0.5802472 0.3395055), wk = 0.0037313 k( 234) = ( 0.5760237 0.5760237 0.3479526), wk = 0.0037313 k( 235) = ( 0.5718002 0.5718002 0.3563997), wk = 0.0037313 k( 236) = ( 0.5675766 0.5675766 0.3648468), wk = 0.0037313 k( 237) = ( 0.5633531 0.5633531 0.3732938), wk = 0.0037313 k( 238) = ( 0.5591295 0.5591295 0.3817409), wk = 0.0037313 k( 239) = ( 0.5549060 0.5549060 0.3901880), wk = 0.0037313 k( 240) = ( 0.5506825 0.5506825 0.3986351), wk = 0.0037313 k( 241) = ( 0.5464589 0.5464589 0.4070821), wk = 0.0037313 k( 242) = ( 0.5422354 0.5422354 0.4155292), wk = 0.0037313 k( 243) = ( 0.5380118 0.5380118 0.4239763), wk = 0.0037313 k( 244) = ( 0.5337883 0.5337883 0.4324234), wk = 0.0037313 k( 245) = ( 0.5295648 0.5295648 0.4408705), wk = 0.0037313 k( 246) = ( 0.5253412 0.5253412 0.4493175), wk = 0.0037313 k( 247) = ( 0.5211177 0.5211177 0.4577646), wk = 0.0037313 k( 248) = ( 0.5168942 0.5168942 0.4662117), wk = 0.0037313 k( 249) = ( 0.5126706 0.5126706 0.4746588), wk = 0.0037313 k( 250) = ( 0.5084471 0.5084471 0.4831058), wk = 0.0037313 k( 251) = ( 0.5042235 0.5042235 0.4915529), wk = 0.0037313 k( 252) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 k( 253) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0037313 k( 254) = ( 0.5208361 0.0229153 0.0229153), wk = 0.0037313 k( 255) = ( 0.5416722 0.0458305 0.0458305), wk = 0.0037313 k( 256) = ( 0.5625084 0.0687458 0.0687458), wk = 0.0037313 k( 257) = ( 0.5833445 0.0916611 0.0916611), wk = 0.0037313 k( 258) = ( 0.6041806 0.1145764 0.1145764), wk = 0.0037313 k( 259) = ( 0.6250167 0.1374916 0.1374916), wk = 0.0037313 k( 260) = ( 0.6458529 0.1604069 0.1604069), wk = 0.0037313 k( 261) = ( 0.6666890 0.1833222 0.1833222), wk = 0.0037313 k( 262) = ( 0.6875251 0.2062374 0.2062374), wk = 0.0037313 k( 263) = ( 0.7083612 0.2291527 0.2291527), wk = 0.0037313 k( 264) = ( 0.7291974 0.2520680 0.2520680), wk = 0.0037313 k( 265) = ( 0.7500335 0.2749833 0.2749833), wk = 0.0037313 k( 266) = ( 0.7708696 0.2978985 0.2978985), wk = 0.0037313 k( 267) = ( 0.7917057 0.3208138 0.3208138), wk = 0.0037313 k( 268) = ( 0.8125419 0.3437291 0.3437291), wk = 0.0037313 Dense grid: 53661 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 39901 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 302, 40) NL pseudopotentials 0.32 Mb ( 151, 138) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.01 Mb ( 1492) G-vector shells 0.01 Mb ( 1249) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 302, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 138, 2, 40) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Ba2PCl.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.8 secs Computing kpt #: 2 total cpu time spent up to now is 4.4 secs Computing kpt #: 3 total cpu time spent up to now is 5.1 secs Computing kpt #: 4 total cpu time spent up to now is 5.7 secs Computing kpt #: 5 total cpu time spent up to now is 6.3 secs Computing kpt #: 6 total cpu time spent up to now is 6.9 secs Computing kpt #: 7 total cpu time spent up to now is 7.5 secs Computing kpt #: 8 total cpu time spent up to now is 8.1 secs Computing kpt #: 9 total cpu time spent up to now is 8.7 secs Computing kpt #: 10 total cpu time spent up to now is 9.3 secs Computing kpt #: 11 total cpu time spent up to now is 10.0 secs Computing kpt #: 12 total cpu time spent up to now is 10.7 secs Computing kpt #: 13 total cpu time spent up to now is 11.3 secs Computing kpt #: 14 total cpu time spent up to now is 12.0 secs Computing kpt #: 15 total cpu time spent up to now is 12.7 secs Computing kpt #: 16 total cpu time spent up to now is 13.4 secs Computing kpt #: 17 total cpu time spent up to now is 14.1 secs Computing kpt #: 18 total cpu time spent up to now is 14.8 secs Computing kpt #: 19 total cpu time spent up to now is 15.5 secs Computing kpt #: 20 total cpu time spent up to now is 16.2 secs Computing kpt #: 21 total cpu time spent up to now is 16.8 secs Computing kpt #: 22 total cpu time spent up to now is 17.4 secs Computing kpt #: 23 total cpu time spent up to now is 18.0 secs Computing kpt #: 24 total cpu time spent up to now is 18.6 secs Computing kpt #: 25 total cpu time spent up to now is 19.2 secs Computing kpt #: 26 total cpu time spent up to now is 19.8 secs Computing kpt #: 27 total cpu time spent up to now is 20.4 secs Computing kpt #: 28 total cpu time spent up to now is 21.0 secs Computing kpt #: 29 total cpu time spent up to now is 21.6 secs Computing kpt #: 30 total cpu time spent up to now is 22.2 secs Computing kpt #: 31 total cpu time spent up to now is 22.8 secs Computing kpt #: 32 total cpu time spent up to now is 23.3 secs Computing kpt #: 33 total cpu time spent up to now is 23.9 secs Computing kpt #: 34 total cpu time spent up to now is 24.5 secs Computing kpt #: 35 total cpu time spent up to now is 25.1 secs Computing kpt #: 36 total cpu time spent up to now is 25.7 secs Computing kpt #: 37 total cpu time spent up to now is 26.3 secs Computing kpt #: 38 total cpu time spent up to now is 26.8 secs Computing kpt #: 39 total cpu time spent up to now is 27.4 secs Computing kpt #: 40 total cpu time spent up to now is 28.0 secs Computing kpt #: 41 total cpu time spent up to now is 28.5 secs Computing kpt #: 42 total cpu time spent up to now is 29.1 secs Computing kpt #: 43 total cpu time spent up to now is 29.7 secs Computing kpt #: 44 total cpu time spent up to now is 30.2 secs Computing kpt #: 45 total cpu time spent up to now is 30.8 secs Computing kpt #: 46 total cpu time spent up to now is 31.4 secs Computing kpt #: 47 total cpu time spent up to now is 31.9 secs Computing kpt #: 48 total cpu time spent up to now is 32.5 secs Computing kpt #: 49 total cpu time spent up to now is 33.1 secs Computing kpt #: 50 total cpu time spent up to now is 33.7 secs Computing kpt #: 51 total cpu time spent up to now is 34.2 secs Computing kpt #: 52 total cpu time spent up to now is 34.8 secs Computing kpt #: 53 total cpu time spent up to now is 35.4 secs Computing kpt #: 54 total cpu time spent up to now is 36.0 secs Computing kpt #: 55 total cpu time spent up to now is 36.5 secs Computing kpt #: 56 total cpu time spent up to now is 37.1 secs Computing kpt #: 57 total cpu time spent up to now is 37.7 secs Computing kpt #: 58 total cpu time spent up to now is 38.3 secs Computing kpt #: 59 total cpu time spent up to now is 38.8 secs Computing kpt #: 60 total cpu time spent up to now is 39.4 secs Computing kpt #: 61 total cpu time spent up to now is 40.0 secs Computing kpt #: 62 total cpu time spent up to now is 40.5 secs Computing kpt #: 63 total cpu time spent up to now is 41.1 secs Computing kpt #: 64 total cpu time spent up to now is 41.7 secs Computing kpt #: 65 total cpu time spent up to now is 42.3 secs Computing kpt #: 66 total cpu time spent up to now is 42.8 secs Computing kpt #: 67 total cpu time spent up to now is 43.4 secs Computing kpt #: 68 total cpu time spent up to now is 44.0 secs Computing kpt #: 69 total cpu time spent up to now is 44.6 secs Computing kpt #: 70 total cpu time spent up to now is 45.2 secs Computing kpt #: 71 total cpu time spent up to now is 45.9 secs Computing kpt #: 72 total cpu time spent up to now is 46.5 secs Computing kpt #: 73 total cpu time spent up to now is 47.1 secs Computing kpt #: 74 total cpu time spent up to now is 47.7 secs Computing kpt #: 75 total cpu time spent up to now is 48.3 secs Computing kpt #: 76 total cpu time spent up to now is 48.9 secs Computing kpt #: 77 total cpu time spent up to now is 49.5 secs Computing kpt #: 78 total cpu time spent up to now is 50.1 secs Computing kpt #: 79 total cpu time spent up to now is 50.7 secs Computing kpt #: 80 total cpu time spent up to now is 51.3 secs Computing kpt #: 81 total cpu time spent up to now is 52.0 secs Computing kpt #: 82 total cpu time spent up to now is 52.6 secs Computing kpt #: 83 total cpu time spent up to now is 53.2 secs Computing kpt #: 84 total cpu time spent up to now is 53.9 secs Computing kpt #: 85 total cpu time spent up to now is 54.5 secs Computing kpt #: 86 total cpu time spent up to now is 55.2 secs Computing kpt #: 87 total cpu time spent up to now is 55.9 secs Computing kpt #: 88 total cpu time spent up to now is 56.6 secs Computing kpt #: 89 total cpu time spent up to now is 57.3 secs Computing kpt #: 90 total cpu time spent up to now is 58.0 secs Computing kpt #: 91 total cpu time spent up to now is 58.7 secs Computing kpt #: 92 total cpu time spent up to now is 59.4 secs Computing kpt #: 93 total cpu time spent up to now is 60.1 secs Computing kpt #: 94 total cpu time spent up to now is 60.8 secs Computing kpt #: 95 total cpu time spent up to now is 61.6 secs Computing kpt #: 96 total cpu time spent up to now is 62.3 secs Computing kpt #: 97 total cpu time spent up to now is 63.1 secs Computing kpt #: 98 total cpu time spent up to now is 63.8 secs Computing kpt #: 99 total cpu time spent up to now is 64.5 secs Computing kpt #: 100 total cpu time spent up to now is 65.3 secs Computing kpt #: 101 total cpu time spent up to now is 66.0 secs Computing kpt #: 102 total cpu time spent up to now is 66.7 secs Computing kpt #: 103 total cpu time spent up to now is 67.4 secs Computing kpt #: 104 total cpu time spent up to now is 68.1 secs Computing kpt #: 105 total cpu time spent up to now is 68.8 secs Computing kpt #: 106 total cpu time spent up to now is 69.6 secs Computing kpt #: 107 total cpu time spent up to now is 70.3 secs Computing kpt #: 108 total cpu time spent up to now is 71.0 secs Computing kpt #: 109 total cpu time spent up to now is 71.7 secs Computing kpt #: 110 total cpu time spent up to now is 72.4 secs Computing kpt #: 111 total cpu time spent up to now is 73.1 secs Computing kpt #: 112 total cpu time spent up to now is 73.8 secs Computing kpt #: 113 total cpu time spent up to now is 74.5 secs Computing kpt #: 114 total cpu time spent up to now is 75.2 secs Computing kpt #: 115 total cpu time spent up to now is 75.9 secs Computing kpt #: 116 total cpu time spent up to now is 76.6 secs Computing kpt #: 117 total cpu time spent up to now is 77.1 secs Computing kpt #: 118 total cpu time spent up to now is 77.7 secs Computing kpt #: 119 total cpu time spent up to now is 78.4 secs Computing kpt #: 120 total cpu time spent up to now is 79.1 secs Computing kpt #: 121 total cpu time spent up to now is 79.7 secs Computing kpt #: 122 total cpu time spent up to now is 80.4 secs Computing kpt #: 123 total cpu time spent up to now is 81.0 secs Computing kpt #: 124 total cpu time spent up to now is 81.6 secs Computing kpt #: 125 total cpu time spent up to now is 82.2 secs Computing kpt #: 126 total cpu time spent up to now is 82.8 secs Computing kpt #: 127 total cpu time spent up to now is 83.4 secs Computing kpt #: 128 total cpu time spent up to now is 83.9 secs Computing kpt #: 129 total cpu time spent up to now is 84.6 secs Computing kpt #: 130 total cpu time spent up to now is 85.1 secs Computing kpt #: 131 total cpu time spent up to now is 85.7 secs Computing kpt #: 132 total cpu time spent up to now is 86.3 secs Computing kpt #: 133 total cpu time spent up to now is 87.0 secs Computing kpt #: 134 total cpu time spent up to now is 87.7 secs Computing kpt #: 135 total cpu time spent up to now is 88.3 secs Computing kpt #: 136 total cpu time spent up to now is 88.9 secs Computing kpt #: 137 total cpu time spent up to now is 89.6 secs Computing kpt #: 138 total cpu time spent up to now is 90.2 secs Computing kpt #: 139 total cpu time spent up to now is 90.8 secs Computing kpt #: 140 total cpu time spent up to now is 91.4 secs Computing kpt #: 141 total cpu time spent up to now is 92.0 secs Computing kpt #: 142 total cpu time spent up to now is 92.6 secs Computing kpt #: 143 total cpu time spent up to now is 93.2 secs Computing kpt #: 144 total cpu time spent up to now is 93.8 secs Computing kpt #: 145 total cpu time spent up to now is 94.4 secs Computing kpt #: 146 total cpu time spent up to now is 95.0 secs Computing kpt #: 147 total cpu time spent up to now is 95.6 secs Computing kpt #: 148 total cpu time spent up to now is 96.2 secs Computing kpt #: 149 total cpu time spent up to now is 96.8 secs Computing kpt #: 150 total cpu time spent up to now is 97.4 secs Computing kpt #: 151 total cpu time spent up to now is 98.0 secs Computing kpt #: 152 total cpu time spent up to now is 98.6 secs Computing kpt #: 153 total cpu time spent up to now is 99.2 secs Computing kpt #: 154 total cpu time spent up to now is 99.8 secs Computing kpt #: 155 total cpu time spent up to now is 100.4 secs Computing kpt #: 156 total cpu time spent up to now is 101.0 secs Computing kpt #: 157 total cpu time spent up to now is 101.6 secs Computing kpt #: 158 total cpu time spent up to now is 102.2 secs Computing kpt #: 159 total cpu time spent up to now is 102.8 secs Computing kpt #: 160 total cpu time spent up to now is 103.4 secs Computing kpt #: 161 total cpu time spent up to now is 104.0 secs Computing kpt #: 162 total cpu time spent up to now is 104.6 secs Computing kpt #: 163 total cpu time spent up to now is 105.2 secs Computing kpt #: 164 total cpu time spent up to now is 105.8 secs Computing kpt #: 165 total cpu time spent up to now is 106.4 secs Computing kpt #: 166 total cpu time spent up to now is 107.0 secs Computing kpt #: 167 total cpu time spent up to now is 107.6 secs Computing kpt #: 168 total cpu time spent up to now is 108.2 secs Computing kpt #: 169 total cpu time spent up to now is 108.7 secs Computing kpt #: 170 total cpu time spent up to now is 109.3 secs Computing kpt #: 171 total cpu time spent up to now is 109.9 secs Computing kpt #: 172 total cpu time spent up to now is 110.4 secs Computing kpt #: 173 total cpu time spent up to now is 111.0 secs Computing kpt #: 174 total cpu time spent up to now is 111.6 secs Computing kpt #: 175 total cpu time spent up to now is 112.2 secs Computing kpt #: 176 total cpu time spent up to now is 112.7 secs Computing kpt #: 177 total cpu time spent up to now is 113.3 secs Computing kpt #: 178 total cpu time spent up to now is 113.9 secs Computing kpt #: 179 total cpu time spent up to now is 114.5 secs Computing kpt #: 180 total cpu time spent up to now is 115.0 secs Computing kpt #: 181 total cpu time spent up to now is 115.6 secs Computing kpt #: 182 total cpu time spent up to now is 116.2 secs Computing kpt #: 183 total cpu time spent up to now is 116.8 secs Computing kpt #: 184 total cpu time spent up to now is 117.4 secs Computing kpt #: 185 total cpu time spent up to now is 118.0 secs Computing kpt #: 186 total cpu time spent up to now is 118.6 secs Computing kpt #: 187 total cpu time spent up to now is 119.2 secs Computing kpt #: 188 total cpu time spent up to now is 119.8 secs Computing kpt #: 189 total cpu time spent up to now is 120.5 secs Computing kpt #: 190 total cpu time spent up to now is 121.2 secs Computing kpt #: 191 total cpu time spent up to now is 122.0 secs Computing kpt #: 192 total cpu time spent up to now is 122.7 secs Computing kpt #: 193 total cpu time spent up to now is 123.4 secs Computing kpt #: 194 total cpu time spent up to now is 124.2 secs Computing kpt #: 195 total cpu time spent up to now is 124.9 secs Computing kpt #: 196 total cpu time spent up to now is 125.6 secs Computing kpt #: 197 total cpu time spent up to now is 126.4 secs Computing kpt #: 198 total cpu time spent up to now is 127.1 secs Computing kpt #: 199 total cpu time spent up to now is 127.8 secs Computing kpt #: 200 total cpu time spent up to now is 128.5 secs Computing kpt #: 201 total cpu time spent up to now is 129.3 secs Computing kpt #: 202 total cpu time spent up to now is 130.0 secs Computing kpt #: 203 total cpu time spent up to now is 130.8 secs Computing kpt #: 204 total cpu time spent up to now is 131.5 secs Computing kpt #: 205 total cpu time spent up to now is 132.3 secs Computing kpt #: 206 total cpu time spent up to now is 133.2 secs Computing kpt #: 207 total cpu time spent up to now is 133.9 secs Computing kpt #: 208 total cpu time spent up to now is 134.7 secs Computing kpt #: 209 total cpu time spent up to now is 135.5 secs Computing kpt #: 210 total cpu time spent up to now is 136.3 secs Computing kpt #: 211 total cpu time spent up to now is 137.1 secs Computing kpt #: 212 total cpu time spent up to now is 137.9 secs Computing kpt #: 213 total cpu time spent up to now is 138.7 secs Computing kpt #: 214 total cpu time spent up to now is 139.4 secs Computing kpt #: 215 total cpu time spent up to now is 140.1 secs Computing kpt #: 216 total cpu time spent up to now is 140.8 secs Computing kpt #: 217 total cpu time spent up to now is 141.6 secs Computing kpt #: 218 total cpu time spent up to now is 142.3 secs Computing kpt #: 219 total cpu time spent up to now is 143.1 secs Computing kpt #: 220 total cpu time spent up to now is 143.8 secs Computing kpt #: 221 total cpu time spent up to now is 144.6 secs Computing kpt #: 222 total cpu time spent up to now is 145.3 secs Computing kpt #: 223 total cpu time spent up to now is 146.1 secs Computing kpt #: 224 total cpu time spent up to now is 146.8 secs Computing kpt #: 225 total cpu time spent up to now is 147.5 secs Computing kpt #: 226 total cpu time spent up to now is 148.2 secs Computing kpt #: 227 total cpu time spent up to now is 149.0 secs Computing kpt #: 228 total cpu time spent up to now is 149.7 secs Computing kpt #: 229 total cpu time spent up to now is 150.4 secs Computing kpt #: 230 total cpu time spent up to now is 151.1 secs Computing kpt #: 231 total cpu time spent up to now is 151.8 secs Computing kpt #: 232 total cpu time spent up to now is 152.5 secs Computing kpt #: 233 total cpu time spent up to now is 153.2 secs Computing kpt #: 234 total cpu time spent up to now is 154.0 secs Computing kpt #: 235 total cpu time spent up to now is 154.7 secs Computing kpt #: 236 total cpu time spent up to now is 155.4 secs Computing kpt #: 237 total cpu time spent up to now is 156.1 secs Computing kpt #: 238 total cpu time spent up to now is 156.8 secs Computing kpt #: 239 total cpu time spent up to now is 157.5 secs Computing kpt #: 240 total cpu time spent up to now is 158.2 secs Computing kpt #: 241 total cpu time spent up to now is 158.9 secs Computing kpt #: 242 total cpu time spent up to now is 159.6 secs Computing kpt #: 243 total cpu time spent up to now is 160.3 secs Computing kpt #: 244 total cpu time spent up to now is 161.0 secs Computing kpt #: 245 total cpu time spent up to now is 161.7 secs Computing kpt #: 246 total cpu time spent up to now is 162.4 secs Computing kpt #: 247 total cpu time spent up to now is 163.1 secs Computing kpt #: 248 total cpu time spent up to now is 163.8 secs Computing kpt #: 249 total cpu time spent up to now is 164.5 secs Computing kpt #: 250 total cpu time spent up to now is 165.2 secs Computing kpt #: 251 total cpu time spent up to now is 165.9 secs Computing kpt #: 252 total cpu time spent up to now is 166.6 secs Computing kpt #: 253 total cpu time spent up to now is 167.2 secs Computing kpt #: 254 total cpu time spent up to now is 167.7 secs Computing kpt #: 255 total cpu time spent up to now is 168.3 secs Computing kpt #: 256 total cpu time spent up to now is 168.9 secs Computing kpt #: 257 total cpu time spent up to now is 169.4 secs Computing kpt #: 258 total cpu time spent up to now is 170.0 secs Computing kpt #: 259 total cpu time spent up to now is 170.6 secs Computing kpt #: 260 total cpu time spent up to now is 171.2 secs Computing kpt #: 261 total cpu time spent up to now is 171.8 secs Computing kpt #: 262 total cpu time spent up to now is 172.3 secs Computing kpt #: 263 total cpu time spent up to now is 172.9 secs Computing kpt #: 264 total cpu time spent up to now is 173.5 secs Computing kpt #: 265 total cpu time spent up to now is 174.1 secs Computing kpt #: 266 total cpu time spent up to now is 174.8 secs Computing kpt #: 267 total cpu time spent up to now is 175.8 secs Computing kpt #: 268 total cpu time spent up to now is 176.7 secs ethr = 3.13E-08, avg # of iterations = 21.5 total cpu time spent up to now is 176.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4933 PWs) bands (ev): -20.8405 -20.8405 -20.8063 -20.8063 -9.8824 -9.8824 -7.4505 -7.4505 -7.3747 -7.3747 -5.5929 -5.5929 -5.3496 -5.3496 -5.3350 -5.3350 -5.3134 -5.3134 -1.0129 -1.0129 1.7054 1.7054 1.8989 1.8989 1.9638 1.9638 5.6774 5.6774 6.4768 6.4768 6.5135 6.5135 8.1803 8.1803 9.0749 9.0749 9.0769 9.0769 9.1402 9.1402 k = 0.0125-0.0189-0.0116 ( 4954 PWs) bands (ev): -20.8405 -20.8405 -20.8063 -20.8063 -9.8823 -9.8823 -7.4508 -7.4508 -7.3747 -7.3747 -5.5932 -5.5932 -5.3501 -5.3501 -5.3350 -5.3350 -5.3135 -5.3135 -1.0128 -1.0128 1.7059 1.7059 1.8988 1.8988 1.9637 1.9637 5.6774 5.6774 6.4745 6.4745 6.5112 6.5112 8.1854 8.1854 9.0750 9.0750 9.0791 9.0791 9.1414 9.1414 k = 0.0250-0.0377-0.0231 ( 4981 PWs) bands (ev): -20.8403 -20.8403 -20.8062 -20.8062 -9.8822 -9.8822 -7.4518 -7.4518 -7.3746 -7.3746 -5.5941 -5.5941 -5.3515 -5.3515 -5.3350 -5.3350 -5.3138 -5.3138 -1.0124 -1.0124 1.7073 1.7073 1.8987 1.8987 1.9634 1.9634 5.6776 5.6776 6.4665 6.4665 6.5057 6.5057 8.2004 8.2004 9.0728 9.0728 9.0871 9.0871 9.1460 9.1460 k = 0.0375-0.0566-0.0347 ( 4997 PWs) bands (ev): -20.8401 -20.8401 -20.8061 -20.8061 -9.8819 -9.8819 -7.4533 -7.4533 -7.3745 -7.3745 -5.5956 -5.5956 -5.3537 -5.3537 -5.3350 -5.3350 -5.3142 -5.3142 -1.0119 -1.0119 1.7096 1.7096 1.8985 1.8985 1.9628 1.9628 5.6779 5.6779 6.4506 6.4506 6.5001 6.5001 8.2243 8.2243 9.0673 9.0673 9.1005 9.1005 9.1556 9.1556 k = 0.0500-0.0755-0.0462 ( 5007 PWs) bands (ev): -20.8398 -20.8398 -20.8060 -20.8060 -9.8816 -9.8816 -7.4555 -7.4555 -7.3744 -7.3744 -5.5976 -5.5976 -5.3567 -5.3567 -5.3352 -5.3352 -5.3149 -5.3149 -1.0111 -1.0111 1.7127 1.7127 1.8983 1.8983 1.9620 1.9620 5.6785 5.6785 6.4266 6.4266 6.4957 6.4957 8.2559 8.2559 9.0576 9.0576 9.1192 9.1192 9.1713 9.1713 k = 0.0625-0.0943-0.0578 ( 5011 PWs) bands (ev): -20.8394 -20.8394 -20.8058 -20.8058 -9.8812 -9.8812 -7.4581 -7.4581 -7.3744 -7.3744 -5.6002 -5.6002 -5.3604 -5.3604 -5.3356 -5.3356 -5.3157 -5.3157 -1.0099 -1.0099 1.7165 1.7165 1.8978 1.8978 1.9609 1.9609 5.6794 5.6794 6.3964 6.3964 6.4920 6.4920 8.2935 8.2935 9.0438 9.0438 9.1429 9.1429 9.1934 9.1934 k = 0.0750-0.1132-0.0693 ( 5017 PWs) bands (ev): -20.8389 -20.8389 -20.8057 -20.8057 -9.8807 -9.8807 -7.4612 -7.4612 -7.3745 -7.3745 -5.6032 -5.6032 -5.3648 -5.3648 -5.3363 -5.3363 -5.3166 -5.3166 -1.0085 -1.0085 1.7210 1.7210 1.8972 1.8972 1.9595 1.9595 5.6809 5.6809 6.3618 6.3618 6.4887 6.4887 8.3355 8.3355 9.0264 9.0264 9.1714 9.1714 9.2219 9.2219 k = 0.0875-0.1321-0.0809 ( 5021 PWs) bands (ev): -20.8383 -20.8383 -20.8054 -20.8054 -9.8801 -9.8801 -7.4647 -7.4647 -7.3748 -7.3748 -5.6066 -5.6066 -5.3698 -5.3698 -5.3374 -5.3374 -5.3178 -5.3178 -1.0067 -1.0067 1.7260 1.7260 1.8963 1.8963 1.9578 1.9578 5.6830 5.6830 6.3245 6.3245 6.4855 6.4855 8.3802 8.3802 9.0061 9.0061 9.2043 9.2043 9.2565 9.2565 k = 0.1000-0.1509-0.0924 ( 5011 PWs) bands (ev): -20.8377 -20.8377 -20.8052 -20.8052 -9.8794 -9.8794 -7.4684 -7.4684 -7.3752 -7.3752 -5.6103 -5.6103 -5.3755 -5.3755 -5.3387 -5.3387 -5.3192 -5.3192 -1.0044 -1.0044 1.7314 1.7314 1.8950 1.8950 1.9557 1.9557 5.6860 5.6860 6.2858 6.2858 6.4821 6.4821 8.4262 8.4262 8.9836 8.9836 9.2417 9.2417 9.2970 9.2970 k = 0.1125-0.1698-0.1040 ( 5019 PWs) bands (ev): -20.8369 -20.8369 -20.8049 -20.8049 -9.8786 -9.8786 -7.4724 -7.4724 -7.3759 -7.3759 -5.6143 -5.6143 -5.3817 -5.3817 -5.3404 -5.3404 -5.3207 -5.3207 -1.0017 -1.0017 1.7371 1.7371 1.8932 1.8932 1.9534 1.9534 5.6900 5.6900 6.2468 6.2468 6.4787 6.4787 8.4722 8.4722 8.9595 8.9595 9.2831 9.2831 9.3431 9.3431 k = 0.1250-0.1887-0.1155 ( 5016 PWs) bands (ev): -20.8361 -20.8361 -20.8046 -20.8046 -9.8778 -9.8778 -7.4765 -7.4765 -7.3769 -7.3769 -5.6185 -5.6185 -5.3884 -5.3884 -5.3424 -5.3424 -5.3225 -5.3225 -0.9986 -0.9986 1.7428 1.7428 1.8908 1.8908 1.9508 1.9508 5.6953 5.6953 6.2081 6.2081 6.4753 6.4753 8.5169 8.5169 8.9345 8.9345 9.3285 9.3285 9.3948 9.3948 k = 0.1375-0.2075-0.1271 ( 5021 PWs) bands (ev): -20.8353 -20.8353 -20.8043 -20.8043 -9.8770 -9.8770 -7.4807 -7.4807 -7.3781 -7.3781 -5.6228 -5.6228 -5.3957 -5.3957 -5.3447 -5.3447 -5.3246 -5.3246 -0.9950 -0.9950 1.7486 1.7486 1.8877 1.8877 1.9481 1.9481 5.7021 5.7021 6.1704 6.1704 6.4718 6.4718 8.5594 8.5594 8.9095 8.9095 9.3777 9.3777 9.4517 9.4517 k = 0.1500-0.2264-0.1386 ( 5029 PWs) bands (ev): -20.8343 -20.8343 -20.8040 -20.8040 -9.8761 -9.8761 -7.4850 -7.4850 -7.3797 -7.3797 -5.6272 -5.6272 -5.4034 -5.4034 -5.3474 -5.3474 -5.3269 -5.3269 -0.9908 -0.9908 1.7543 1.7543 1.8837 1.8837 1.9454 1.9454 5.7104 5.7104 6.1341 6.1341 6.4682 6.4682 8.5982 8.5982 8.8857 8.8857 9.4305 9.4305 9.5135 9.5135 k = 0.1625-0.2453-0.1502 ( 5027 PWs) bands (ev): -20.8333 -20.8333 -20.8036 -20.8036 -9.8751 -9.8751 -7.4893 -7.4893 -7.3815 -7.3815 -5.6316 -5.6316 -5.4116 -5.4116 -5.3503 -5.3503 -5.3295 -5.3295 -0.9862 -0.9862 1.7596 1.7596 1.8787 1.8787 1.9429 1.9429 5.7202 5.7202 6.0995 6.0995 6.4647 6.4647 8.6318 8.6318 8.8645 8.8645 9.4865 9.4865 9.5801 9.5801 k = 0.1750-0.2641-0.1617 ( 5026 PWs) bands (ev): -20.8323 -20.8323 -20.8033 -20.8033 -9.8741 -9.8741 -7.4936 -7.4936 -7.3837 -7.3837 -5.6359 -5.6359 -5.4201 -5.4201 -5.3534 -5.3534 -5.3324 -5.3324 -0.9812 -0.9812 1.7645 1.7645 1.8729 1.8729 1.9407 1.9407 5.7317 5.7317 6.0668 6.0668 6.4612 6.4612 8.6574 8.6574 8.8487 8.8487 9.5455 9.5455 9.6510 9.6510 k = 0.1875-0.2830-0.1733 ( 5022 PWs) bands (ev): -20.8312 -20.8312 -20.8029 -20.8029 -9.8731 -9.8731 -7.4979 -7.4979 -7.3861 -7.3861 -5.6402 -5.6402 -5.4289 -5.4289 -5.3567 -5.3567 -5.3356 -5.3356 -0.9757 -0.9757 1.7686 1.7686 1.8664 1.8664 1.9388 1.9388 5.7446 5.7446 6.0362 6.0362 6.4577 6.4577 8.6718 8.6718 8.8417 8.8417 9.6069 9.6069 9.7262 9.7262 k = 0.2000-0.3019-0.1848 ( 5021 PWs) bands (ev): -20.8300 -20.8300 -20.8026 -20.8026 -9.8721 -9.8721 -7.5020 -7.5020 -7.3889 -7.3889 -5.6444 -5.6444 -5.4380 -5.4380 -5.3602 -5.3602 -5.3392 -5.3392 -0.9699 -0.9699 1.7716 1.7716 1.8595 1.8595 1.9373 1.9373 5.7585 5.7585 6.0079 6.0079 6.4544 6.4544 8.6730 8.6730 8.8457 8.8457 9.6701 9.6701 9.8050 9.8050 k = 0.2125-0.3207-0.1964 ( 5022 PWs) bands (ev): -20.8288 -20.8288 -20.8022 -20.8022 -9.8711 -9.8711 -7.5060 -7.5060 -7.3919 -7.3919 -5.6484 -5.6484 -5.4471 -5.4471 -5.3639 -5.3639 -5.3431 -5.3431 -0.9638 -0.9638 1.7730 1.7730 1.8529 1.8529 1.9362 1.9362 5.7727 5.7727 5.9823 5.9823 6.4511 6.4511 8.6632 8.6632 8.8583 8.8583 9.7342 9.7342 9.8870 9.8870 k = 0.2250-0.3396-0.2079 ( 5023 PWs) bands (ev): -20.8276 -20.8276 -20.8018 -20.8018 -9.8700 -9.8700 -7.5098 -7.5098 -7.3952 -7.3952 -5.6523 -5.6523 -5.4564 -5.4564 -5.3677 -5.3677 -5.3473 -5.3473 -0.9576 -0.9576 1.7722 1.7722 1.8474 1.8474 1.9355 1.9355 5.7861 5.7861 5.9605 5.9605 6.4480 6.4480 8.6469 8.6469 8.8754 8.8754 9.7977 9.7977 9.9699 9.9699 k = 0.2375-0.3585-0.2195 ( 5025 PWs) bands (ev): -20.8263 -20.8263 -20.8015 -20.8015 -9.8690 -9.8690 -7.5135 -7.5135 -7.3988 -7.3988 -5.6561 -5.6561 -5.4656 -5.4656 -5.3716 -5.3716 -5.3518 -5.3518 -0.9512 -0.9512 1.7688 1.7688 1.8437 1.8437 1.9351 1.9351 5.7966 5.7966 5.9438 5.9438 6.4449 6.4449 8.6274 8.6274 8.8935 8.8935 9.8585 9.8585 10.0271 10.0271 k = 0.2500-0.3773-0.2310 ( 5029 PWs) bands (ev): -20.8251 -20.8251 -20.8011 -20.8011 -9.8680 -9.8680 -7.5170 -7.5170 -7.4025 -7.4025 -5.6597 -5.6597 -5.4747 -5.4747 -5.3755 -5.3755 -5.3566 -5.3566 -0.9449 -0.9449 1.7626 1.7626 1.8420 1.8420 1.9351 1.9351 5.8013 5.8013 5.9349 5.9349 6.4420 6.4420 8.6068 8.6068 8.9108 8.9108 9.9125 9.9125 10.0324 10.0324 k = 0.2625-0.3962-0.2426 ( 5029 PWs) bands (ev): -20.8238 -20.8238 -20.8008 -20.8008 -9.8670 -9.8670 -7.5203 -7.5203 -7.4064 -7.4064 -5.6632 -5.6632 -5.4836 -5.4836 -5.3795 -5.3795 -5.3616 -5.3616 -0.9386 -0.9386 1.7542 1.7542 1.8422 1.8422 1.9354 1.9354 5.7979 5.7979 5.9353 5.9353 6.4392 6.4392 8.5862 8.5862 8.9261 8.9261 9.9510 9.9510 10.0415 10.0415 k = 0.2750-0.4151-0.2541 ( 5030 PWs) bands (ev): -20.8225 -20.8225 -20.8005 -20.8005 -9.8660 -9.8660 -7.5233 -7.5233 -7.4105 -7.4105 -5.6665 -5.6665 -5.4921 -5.4921 -5.3834 -5.3834 -5.3669 -5.3669 -0.9325 -0.9325 1.7441 1.7441 1.8437 1.8437 1.9360 1.9360 5.7871 5.7871 5.9442 5.9442 6.4366 6.4366 8.5661 8.5661 8.9387 8.9387 9.9661 9.9661 10.0693 10.0693 k = 0.2875-0.4339-0.2657 ( 5026 PWs) bands (ev): -20.8212 -20.8212 -20.8002 -20.8002 -9.8651 -9.8651 -7.5262 -7.5262 -7.4146 -7.4146 -5.6698 -5.6698 -5.5003 -5.5003 -5.3874 -5.3874 -5.3724 -5.3724 -0.9268 -0.9268 1.7332 1.7332 1.8461 1.8461 1.9370 1.9370 5.7713 5.7713 5.9583 5.9583 6.4340 6.4340 8.5469 8.5469 8.9482 8.9482 9.9685 9.9685 10.1072 10.1072 k = 0.3000-0.4528-0.2772 ( 5026 PWs) bands (ev): -20.8199 -20.8199 -20.7999 -20.7999 -9.8642 -9.8642 -7.5288 -7.5288 -7.4189 -7.4189 -5.6729 -5.6729 -5.5079 -5.5079 -5.3913 -5.3913 -5.3780 -5.3780 -0.9213 -0.9213 1.7220 1.7220 1.8490 1.8490 1.9383 1.9383 5.7528 5.7528 5.9750 5.9750 6.4316 6.4316 8.5290 8.5290 8.9542 8.9542 9.9694 9.9694 10.1460 10.1460 k = 0.3125-0.4717-0.2888 ( 5026 PWs) bands (ev): -20.8186 -20.8186 -20.7997 -20.7997 -9.8633 -9.8633 -7.5312 -7.5312 -7.4231 -7.4231 -5.6760 -5.6760 -5.5148 -5.5148 -5.3952 -5.3952 -5.3838 -5.3838 -0.9164 -0.9164 1.7108 1.7108 1.8521 1.8521 1.9401 1.9401 5.7330 5.7330 5.9927 5.9927 6.4294 6.4294 8.5124 8.5124 8.9566 8.9566 9.9730 9.9730 10.1837 10.1837 k = 0.3250-0.4905-0.3004 ( 5027 PWs) bands (ev): -20.8173 -20.8173 -20.7995 -20.7995 -9.8625 -9.8625 -7.5334 -7.5334 -7.4274 -7.4274 -5.6792 -5.6792 -5.5211 -5.5211 -5.3990 -5.3990 -5.3896 -5.3896 -0.9119 -0.9119 1.7001 1.7001 1.8552 1.8552 1.9422 1.9422 5.7126 5.7126 6.0101 6.0101 6.4272 6.4272 8.4973 8.4973 8.9555 8.9555 9.9809 9.9809 10.2205 10.2205 k = 0.3375-0.5094-0.3119 ( 5026 PWs) bands (ev): -20.8160 -20.8160 -20.7994 -20.7994 -9.8617 -9.8617 -7.5354 -7.5354 -7.4316 -7.4316 -5.6823 -5.6823 -5.5266 -5.5266 -5.4029 -5.4029 -5.3953 -5.3953 -0.9079 -0.9079 1.6899 1.6899 1.8582 1.8582 1.9447 1.9447 5.6921 5.6921 6.0267 6.0267 6.4252 6.4252 8.4836 8.4836 8.9509 8.9509 9.9935 9.9935 10.2575 10.2575 k = 0.3500-0.5283-0.3235 ( 5015 PWs) bands (ev): -20.8148 -20.8148 -20.7993 -20.7993 -9.8610 -9.8610 -7.5371 -7.5371 -7.4357 -7.4357 -5.6854 -5.6854 -5.5312 -5.5312 -5.4070 -5.4070 -5.4007 -5.4007 -0.9044 -0.9044 1.6804 1.6804 1.8611 1.8611 1.9476 1.9476 5.6718 5.6718 6.0421 6.0421 6.4233 6.4233 8.4716 8.4716 8.9433 8.9433 10.0105 10.0105 10.2955 10.2955 k = 0.3625-0.5471-0.3350 ( 5016 PWs) bands (ev): -20.8136 -20.8136 -20.7992 -20.7992 -9.8603 -9.8603 -7.5387 -7.5387 -7.4397 -7.4397 -5.6885 -5.6885 -5.5350 -5.5350 -5.4116 -5.4116 -5.4054 -5.4054 -0.9015 -0.9015 1.6717 1.6717 1.8637 1.8637 1.9508 1.9508 5.6520 5.6520 6.0559 6.0559 6.4216 6.4216 8.4610 8.4610 8.9332 8.9332 10.0315 10.0315 10.3352 10.3352 k = 0.3750-0.5660-0.3466 ( 5009 PWs) bands (ev): -20.8124 -20.8124 -20.7992 -20.7992 -9.8597 -9.8597 -7.5400 -7.5400 -7.4435 -7.4435 -5.6916 -5.6916 -5.5380 -5.5380 -5.4168 -5.4168 -5.4092 -5.4092 -0.8991 -0.8991 1.6640 1.6640 1.8660 1.8660 1.9543 1.9543 5.6329 5.6329 6.0681 6.0681 6.4199 6.4199 8.4519 8.4519 8.9211 8.9211 10.0554 10.0554 10.3769 10.3769 k = 0.3875-0.5849-0.3581 ( 5013 PWs) bands (ev): -20.8113 -20.8113 -20.7992 -20.7992 -9.8591 -9.8591 -7.5412 -7.5412 -7.4471 -7.4471 -5.6946 -5.6946 -5.5402 -5.5402 -5.4223 -5.4223 -5.4124 -5.4124 -0.8972 -0.8972 1.6571 1.6571 1.8680 1.8680 1.9581 1.9581 5.6147 5.6147 6.0787 6.0787 6.4184 6.4184 8.4443 8.4443 8.9077 8.9077 10.0813 10.0813 10.4208 10.4208 k = 0.4000-0.6037-0.3697 ( 5021 PWs) bands (ev): -20.8102 -20.8102 -20.7993 -20.7993 -9.8586 -9.8586 -7.5422 -7.5422 -7.4505 -7.4505 -5.6975 -5.6975 -5.5416 -5.5416 -5.4278 -5.4278 -5.4152 -5.4152 -0.8957 -0.8957 1.6511 1.6511 1.8697 1.8697 1.9619 1.9619 5.5976 5.5976 6.0876 6.0876 6.4170 6.4170 8.4380 8.4380 8.8936 8.8936 10.1081 10.1081 10.4664 10.4664 k = 0.4125-0.6226-0.3812 ( 5015 PWs) bands (ev): -20.8092 -20.8092 -20.7994 -20.7994 -9.8582 -9.8582 -7.5430 -7.5430 -7.4535 -7.4535 -5.7003 -5.7003 -5.5424 -5.5424 -5.4331 -5.4331 -5.4176 -5.4176 -0.8946 -0.8946 1.6459 1.6459 1.8711 1.8711 1.9658 1.9658 5.5818 5.5818 6.0950 6.0950 6.4158 6.4158 8.4330 8.4330 8.8795 8.8795 10.1348 10.1348 10.5129 10.5129 k = 0.4250-0.6415-0.3928 ( 5008 PWs) bands (ev): -20.8082 -20.8082 -20.7996 -20.7996 -9.8578 -9.8578 -7.5437 -7.5437 -7.4563 -7.4563 -5.7029 -5.7029 -5.5426 -5.5426 -5.4381 -5.4381 -5.4197 -5.4197 -0.8939 -0.8939 1.6415 1.6415 1.8723 1.8723 1.9694 1.9694 5.5677 5.5677 6.1010 6.1010 6.4147 6.4147 8.4291 8.4291 8.8659 8.8659 10.1603 10.1603 10.5592 10.5592 k = 0.4375-0.6603-0.4043 ( 5004 PWs) bands (ev): -20.8073 -20.8073 -20.7998 -20.7998 -9.8574 -9.8574 -7.5443 -7.5443 -7.4586 -7.4586 -5.7051 -5.7051 -5.5424 -5.5424 -5.4427 -5.4427 -5.4214 -5.4214 -0.8933 -0.8933 1.6380 1.6380 1.8732 1.8732 1.9728 1.9728 5.5553 5.5553 6.1057 6.1057 6.4138 6.4138 8.4261 8.4261 8.8534 8.8534 10.1837 10.1837 10.6035 10.6035 k = 0.4500-0.6792-0.4159 ( 4998 PWs) bands (ev): -20.8065 -20.8065 -20.8000 -20.8000 -9.8572 -9.8572 -7.5447 -7.5447 -7.4606 -7.4606 -5.7071 -5.7071 -5.5419 -5.5419 -5.4468 -5.4468 -5.4228 -5.4228 -0.8930 -0.8930 1.6351 1.6351 1.8740 1.8740 1.9758 1.9758 5.5448 5.5448 6.1094 6.1094 6.4130 6.4130 8.4239 8.4239 8.8425 8.8425 10.2041 10.2041 10.6441 10.6441 k = 0.4625-0.6981-0.4274 ( 4998 PWs) bands (ev): -20.8058 -20.8058 -20.8003 -20.8003 -9.8570 -9.8570 -7.5451 -7.5451 -7.4622 -7.4622 -5.7087 -5.7087 -5.5413 -5.5413 -5.4501 -5.4501 -5.4240 -5.4240 -0.8928 -0.8928 1.6330 1.6330 1.8745 1.8745 1.9783 1.9783 5.5365 5.5365 6.1120 6.1120 6.4124 6.4124 8.4225 8.4225 8.8335 8.8335 10.2209 10.2209 10.6787 10.6787 k = 0.4750-0.7169-0.4390 ( 4992 PWs) bands (ev): -20.8053 -20.8053 -20.8005 -20.8005 -9.8568 -9.8568 -7.5453 -7.5453 -7.4633 -7.4633 -5.7098 -5.7098 -5.5408 -5.5408 -5.4526 -5.4526 -5.4248 -5.4248 -0.8927 -0.8927 1.6314 1.6314 1.8749 1.8749 1.9801 1.9801 5.5304 5.5304 6.1138 6.1138 6.4119 6.4119 8.4215 8.4215 8.8269 8.8269 10.2333 10.2333 10.7053 10.7053 k = 0.4875-0.7358-0.4505 ( 4988 PWs) bands (ev): -20.8049 -20.8049 -20.8007 -20.8007 -9.8567 -9.8567 -7.5454 -7.5454 -7.4640 -7.4640 -5.7105 -5.7105 -5.5404 -5.5404 -5.4542 -5.4542 -5.4252 -5.4252 -0.8926 -0.8926 1.6305 1.6305 1.8751 1.8751 1.9812 1.9812 5.5267 5.5267 6.1149 6.1149 6.4116 6.4116 8.4210 8.4210 8.8228 8.8228 10.2410 10.2410 10.7221 10.7221 k = 0.5000-0.7547-0.4621 ( 4992 PWs) bands (ev): -20.8048 -20.8048 -20.8008 -20.8008 -9.8567 -9.8567 -7.5455 -7.5455 -7.4642 -7.4642 -5.7108 -5.7108 -5.5402 -5.5402 -5.4547 -5.4547 -5.4254 -5.4254 -0.8926 -0.8926 1.6302 1.6302 1.8752 1.8752 1.9816 1.9816 5.5255 5.5255 6.1152 6.1152 6.4115 6.4115 8.4208 8.4208 8.8214 8.8214 10.2436 10.2436 10.7279 10.7279 k = 0.5000-0.7547-0.4621 ( 4992 PWs) bands (ev): -20.8048 -20.8048 -20.8008 -20.8008 -9.8567 -9.8567 -7.5455 -7.5455 -7.4642 -7.4642 -5.7108 -5.7108 -5.5402 -5.5402 -5.4547 -5.4547 -5.4254 -5.4254 -0.8926 -0.8926 1.6302 1.6302 1.8752 1.8752 1.9816 1.9816 5.5255 5.5255 6.1152 6.1152 6.4115 6.4115 8.4208 8.4208 8.8214 8.8214 10.2436 10.2436 10.7279 10.7279 k = 0.5000-0.7416-0.4834 ( 4986 PWs) bands (ev): -20.8047 -20.8047 -20.8007 -20.8007 -9.8567 -9.8567 -7.5455 -7.5455 -7.4643 -7.4643 -5.7107 -5.7107 -5.5404 -5.5404 -5.4555 -5.4555 -5.4249 -5.4249 -0.8924 -0.8924 1.6304 1.6304 1.8748 1.8748 1.9813 1.9813 5.5269 5.5269 6.1153 6.1153 6.4104 6.4104 8.4244 8.4244 8.8240 8.8240 10.2390 10.2390 10.7211 10.7211 k = 0.5000-0.7286-0.5047 ( 4984 PWs) bands (ev): -20.8047 -20.8047 -20.8007 -20.8007 -9.8566 -9.8566 -7.5456 -7.5456 -7.4644 -7.4644 -5.7104 -5.7104 -5.5410 -5.5410 -5.4576 -5.4576 -5.4235 -5.4235 -0.8916 -0.8916 1.6308 1.6308 1.8736 1.8736 1.9803 1.9803 5.5312 5.5312 6.1157 6.1157 6.4070 6.4070 8.4353 8.4353 8.8316 8.8316 10.2255 10.2255 10.7015 10.7015 k = 0.5000-0.7155-0.5260 ( 4978 PWs) bands (ev): -20.8046 -20.8046 -20.8007 -20.8007 -9.8565 -9.8565 -7.5458 -7.5458 -7.4647 -7.4647 -5.7100 -5.7100 -5.5419 -5.5419 -5.4607 -5.4607 -5.4215 -5.4215 -0.8903 -0.8903 1.6314 1.6314 1.8717 1.8717 1.9788 1.9788 5.5382 5.5382 6.1163 6.1163 6.4013 6.4013 8.4532 8.4532 8.8443 8.8443 10.2034 10.2034 10.6708 10.6708 k = 0.5000-0.7024-0.5474 ( 4984 PWs) bands (ev): -20.8045 -20.8045 -20.8007 -20.8007 -9.8564 -9.8564 -7.5460 -7.5460 -7.4651 -7.4651 -5.7094 -5.7094 -5.5432 -5.5432 -5.4645 -5.4645 -5.4193 -5.4193 -0.8885 -0.8885 1.6324 1.6324 1.8690 1.8690 1.9767 1.9767 5.5479 5.5479 6.1172 6.1172 6.3935 6.3935 8.4782 8.4782 8.8620 8.8620 10.1734 10.1734 10.6313 10.6313 k = 0.5000-0.6894-0.5687 ( 4988 PWs) bands (ev): -20.8044 -20.8044 -20.8006 -20.8006 -9.8562 -9.8562 -7.5463 -7.5463 -7.4655 -7.4655 -5.7087 -5.7087 -5.5448 -5.5448 -5.4689 -5.4689 -5.4169 -5.4169 -0.8863 -0.8863 1.6336 1.6336 1.8655 1.8655 1.9741 1.9741 5.5600 5.5600 6.1184 6.1184 6.3836 6.3836 8.5098 8.5098 8.8844 8.8844 10.1364 10.1364 10.5853 10.5853 k = 0.5000-0.6763-0.5900 ( 4980 PWs) bands (ev): -20.8042 -20.8042 -20.8005 -20.8005 -9.8560 -9.8560 -7.5466 -7.5466 -7.4660 -7.4660 -5.7079 -5.7079 -5.5467 -5.5467 -5.4735 -5.4735 -5.4147 -5.4147 -0.8838 -0.8838 1.6352 1.6352 1.8614 1.8614 1.9712 1.9712 5.5745 5.5745 6.1197 6.1197 6.3716 6.3716 8.5481 8.5481 8.9115 8.9115 10.0933 10.0933 10.5351 10.5351 k = 0.5000-0.6633-0.6113 ( 4978 PWs) bands (ev): -20.8041 -20.8041 -20.8005 -20.8005 -9.8558 -9.8558 -7.5470 -7.5470 -7.4666 -7.4666 -5.7069 -5.7069 -5.5487 -5.5487 -5.4784 -5.4784 -5.4125 -5.4125 -0.8809 -0.8809 1.6371 1.6371 1.8565 1.8565 1.9680 1.9680 5.5912 5.5912 6.1214 6.1214 6.3577 6.3577 8.5925 8.5925 8.9430 8.9430 10.0451 10.0451 10.4824 10.4824 k = 0.5000-0.6502-0.6326 ( 4982 PWs) bands (ev): -20.8039 -20.8039 -20.8004 -20.8004 -9.8556 -9.8556 -7.5475 -7.5475 -7.4673 -7.4673 -5.7059 -5.7059 -5.5510 -5.5510 -5.4834 -5.4834 -5.4106 -5.4106 -0.8779 -0.8779 1.6394 1.6394 1.8509 1.8509 1.9647 1.9647 5.6097 5.6097 6.1233 6.1233 6.3420 6.3420 8.6427 8.6427 8.9787 8.9787 9.9929 9.9929 10.4286 10.4286 k = 0.5000-0.6372-0.6540 ( 4982 PWs) bands (ev): -20.8036 -20.8036 -20.8003 -20.8003 -9.8553 -9.8553 -7.5480 -7.5480 -7.4679 -7.4679 -5.7049 -5.7049 -5.5533 -5.5533 -5.4884 -5.4884 -5.4089 -5.4089 -0.8747 -0.8747 1.6421 1.6421 1.8447 1.8447 1.9613 1.9613 5.6298 5.6298 6.1255 6.1255 6.3245 6.3245 8.6984 8.6984 9.0182 9.0182 9.9377 9.9377 10.3746 10.3746 k = 0.5000-0.6241-0.6753 ( 4984 PWs) bands (ev): -20.8034 -20.8034 -20.8002 -20.8002 -9.8551 -9.8551 -7.5485 -7.5485 -7.4687 -7.4687 -5.7038 -5.7038 -5.5558 -5.5558 -5.4933 -5.4933 -5.4075 -5.4075 -0.8715 -0.8715 1.6452 1.6452 1.8380 1.8380 1.9580 1.9580 5.6512 5.6512 6.1280 6.1280 6.3055 6.3055 8.7588 8.7588 9.0612 9.0612 9.8805 9.8805 10.3211 10.3211 k = 0.5000-0.6111-0.6966 ( 4986 PWs) bands (ev): -20.8032 -20.8032 -20.8001 -20.8001 -9.8548 -9.8548 -7.5491 -7.5491 -7.4694 -7.4694 -5.7028 -5.7028 -5.5583 -5.5583 -5.4980 -5.4980 -5.4064 -5.4064 -0.8684 -0.8684 1.6488 1.6488 1.8307 1.8307 1.9548 1.9548 5.6736 5.6736 6.1306 6.1306 6.2851 6.2851 8.8233 8.8233 9.1073 9.1073 9.8226 9.8226 10.2683 10.2683 k = 0.5000-0.5980-0.7179 ( 4988 PWs) bands (ev): -20.8029 -20.8029 -20.8001 -20.8001 -9.8546 -9.8546 -7.5498 -7.5498 -7.4701 -7.4701 -5.7019 -5.7019 -5.5608 -5.5608 -5.5024 -5.5024 -5.4056 -5.4056 -0.8653 -0.8653 1.6528 1.6528 1.8230 1.8230 1.9519 1.9519 5.6967 5.6967 6.1335 6.1335 6.2634 6.2634 8.8908 8.8908 9.1558 9.1558 9.7655 9.7655 10.2164 10.2164 k = 0.5000-0.5850-0.7392 ( 4984 PWs) bands (ev): -20.8026 -20.8026 -20.8000 -20.8000 -9.8543 -9.8543 -7.5504 -7.5504 -7.4709 -7.4709 -5.7010 -5.7010 -5.5632 -5.5632 -5.5064 -5.5064 -5.4051 -5.4051 -0.8625 -0.8625 1.6573 1.6573 1.8150 1.8150 1.9492 1.9492 5.7202 5.7202 6.1364 6.1364 6.2407 6.2407 8.9595 8.9595 9.2063 9.2063 9.7111 9.7111 10.1652 10.1652 k = 0.5000-0.5719-0.7606 ( 4982 PWs) bands (ev): -20.8023 -20.8023 -20.7999 -20.7999 -9.8540 -9.8540 -7.5511 -7.5511 -7.4716 -7.4716 -5.7004 -5.7004 -5.5656 -5.5656 -5.5099 -5.5099 -5.4048 -5.4048 -0.8599 -0.8599 1.6623 1.6623 1.8068 1.8068 1.9469 1.9469 5.7438 5.7438 6.1390 6.1390 6.2174 6.2174 9.0267 9.0267 9.2579 9.2579 9.6627 9.6627 10.1143 10.1143 k = 0.5000-0.5589-0.7819 ( 4982 PWs) bands (ev): -20.8021 -20.8021 -20.7999 -20.7999 -9.8538 -9.8538 -7.5518 -7.5518 -7.4722 -7.4722 -5.6999 -5.6999 -5.5678 -5.5678 -5.5129 -5.5129 -5.4049 -5.4049 -0.8577 -0.8577 1.6678 1.6678 1.7984 1.7984 1.9449 1.9449 5.7672 5.7672 6.1404 6.1404 6.1946 6.1946 9.0874 9.0874 9.3098 9.3098 9.6253 9.6253 10.0636 10.0636 k = 0.5000-0.5458-0.8032 ( 4986 PWs) bands (ev): -20.8018 -20.8018 -20.7998 -20.7998 -9.8536 -9.8536 -7.5525 -7.5525 -7.4728 -7.4728 -5.6997 -5.6997 -5.5698 -5.5698 -5.5153 -5.5153 -5.4053 -5.4053 -0.8559 -0.8559 1.6737 1.6737 1.7901 1.7901 1.9433 1.9433 5.7901 5.7901 6.1375 6.1375 6.1757 6.1757 9.1334 9.1334 9.3606 9.3606 9.6074 9.6074 10.0130 10.0130 k = 0.5000-0.5327-0.8245 ( 4988 PWs) bands (ev): -20.8015 -20.8015 -20.7998 -20.7998 -9.8534 -9.8534 -7.5532 -7.5532 -7.4733 -7.4733 -5.6997 -5.6997 -5.5715 -5.5715 -5.5171 -5.5171 -5.4059 -5.4059 -0.8545 -0.8545 1.6800 1.6800 1.7820 1.7820 1.9420 1.9420 5.8124 5.8124 6.1238 6.1238 6.1671 6.1671 9.1553 9.1553 9.4086 9.4086 9.6186 9.6186 9.9633 9.9633 k = 0.5000-0.5197-0.8458 ( 4978 PWs) bands (ev): -20.8013 -20.8013 -20.7998 -20.7998 -9.8533 -9.8533 -7.5538 -7.5538 -7.4738 -7.4738 -5.6999 -5.6999 -5.5728 -5.5728 -5.5183 -5.5183 -5.4068 -5.4068 -0.8535 -0.8535 1.6865 1.6865 1.7741 1.7741 1.9412 1.9412 5.8338 5.8338 6.1014 6.1014 6.1670 6.1670 9.1495 9.1495 9.4513 9.4513 9.6621 9.6621 9.9165 9.9165 k = 0.5000-0.5066-0.8671 ( 4988 PWs) bands (ev): -20.8010 -20.8010 -20.7998 -20.7998 -9.8531 -9.8531 -7.5544 -7.5544 -7.4741 -7.4741 -5.7005 -5.7005 -5.5737 -5.5737 -5.5188 -5.5188 -5.4079 -5.4079 -0.8531 -0.8531 1.6931 1.6931 1.7669 1.7669 1.9406 1.9406 5.8542 5.8542 6.0760 6.0760 6.1697 6.1697 9.1221 9.1221 9.4845 9.4845 9.7310 9.7310 9.8771 9.8771 k = 0.5000-0.4936-0.8885 ( 4994 PWs) bands (ev): -20.8008 -20.8008 -20.7998 -20.7998 -9.8531 -9.8531 -7.5549 -7.5549 -7.4744 -7.4744 -5.7012 -5.7012 -5.5742 -5.5742 -5.5188 -5.5188 -5.4092 -5.4092 -0.8531 -0.8531 1.6995 1.6995 1.7605 1.7605 1.9404 1.9404 5.8734 5.8734 6.0499 6.0499 6.1733 6.1733 9.0818 9.0818 9.5015 9.5015 9.8102 9.8102 9.8583 9.8583 k = 0.5000-0.4805-0.9098 ( 5006 PWs) bands (ev): -20.8005 -20.8005 -20.7999 -20.7999 -9.8530 -9.8530 -7.5553 -7.5553 -7.4745 -7.4745 -5.7022 -5.7022 -5.5742 -5.5742 -5.5182 -5.5182 -5.4106 -5.4106 -0.8535 -0.8535 1.7051 1.7051 1.7557 1.7557 1.9405 1.9405 5.8914 5.8914 6.0238 6.0238 6.1772 6.1772 9.0349 9.0349 9.4955 9.4955 9.8341 9.8341 9.9261 9.9261 k = 0.5000-0.4675-0.9311 ( 5008 PWs) bands (ev): -20.8003 -20.8003 -20.8000 -20.8000 -9.8530 -9.8530 -7.5557 -7.5557 -7.4745 -7.4745 -5.7033 -5.7033 -5.5736 -5.5736 -5.5171 -5.5171 -5.4122 -5.4122 -0.8544 -0.8544 1.7090 1.7090 1.7532 1.7532 1.9408 1.9408 5.9077 5.9077 5.9987 5.9987 6.1810 6.1810 8.9849 8.9849 9.4663 9.4663 9.8493 9.8493 10.0306 10.0306 k = 0.5000-0.4544-0.9524 ( 5008 PWs) bands (ev): -20.8002 -20.8002 -20.8001 -20.8001 -9.8531 -9.8531 -7.5559 -7.5559 -7.4744 -7.4744 -5.7044 -5.7044 -5.5725 -5.5725 -5.5155 -5.5155 -5.4139 -5.4139 -0.8557 -0.8557 1.7103 1.7103 1.7539 1.7539 1.9413 1.9413 5.9212 5.9212 5.9760 5.9760 6.1846 6.1846 8.9339 8.9339 9.4202 9.4202 9.8769 9.8769 10.1421 10.1421 k = 0.5000-0.4414-0.9737 ( 5012 PWs) bands (ev): -20.8003 -20.8003 -20.8000 -20.8000 -9.8532 -9.8532 -7.5560 -7.5560 -7.4741 -7.4741 -5.7056 -5.7056 -5.5709 -5.5709 -5.5135 -5.5135 -5.4157 -5.4157 -0.8574 -0.8574 1.7092 1.7092 1.7577 1.7577 1.9419 1.9419 5.9263 5.9263 5.9617 5.9617 6.1880 6.1880 8.8832 8.8832 9.3643 9.3643 9.9114 9.9114 10.2575 10.2575 k = 0.5000-0.4283-0.9951 ( 5004 PWs) bands (ev): -20.8005 -20.8005 -20.7999 -20.7999 -9.8533 -9.8533 -7.5560 -7.5560 -7.4737 -7.4737 -5.7067 -5.7067 -5.5688 -5.5688 -5.5111 -5.5111 -5.4176 -5.4176 -0.8594 -0.8594 1.7064 1.7064 1.7638 1.7638 1.9426 1.9426 5.9142 5.9142 5.9648 5.9648 6.1910 6.1910 8.8335 8.8335 9.3031 9.3031 9.9485 9.9485 10.3751 10.3751 k = 0.5000-0.4153-1.0164 ( 5004 PWs) bands (ev): -20.8008 -20.8008 -20.7998 -20.7998 -9.8535 -9.8535 -7.5557 -7.5557 -7.4731 -7.4731 -5.7076 -5.7076 -5.5663 -5.5663 -5.5083 -5.5083 -5.4194 -5.4194 -0.8617 -0.8617 1.7029 1.7029 1.7711 1.7711 1.9433 1.9433 5.8953 5.8953 5.9753 5.9753 6.1936 6.1936 8.7855 8.7855 9.2395 9.2395 9.9854 9.9854 10.4931 10.4931 k = 0.8125-0.3211-0.8319 ( 5004 PWs) bands (ev): -20.8008 -20.8008 -20.7998 -20.7998 -9.8535 -9.8535 -7.5557 -7.5557 -7.4731 -7.4731 -5.7076 -5.7076 -5.5663 -5.5663 -5.5083 -5.5083 -5.4194 -5.4194 -0.8617 -0.8617 1.7029 1.7029 1.7711 1.7711 1.9433 1.9433 5.8953 5.8953 5.9753 5.9753 6.1936 6.1936 8.7855 8.7855 9.2395 9.2395 9.9854 9.9854 10.4931 10.4931 k = 0.8053-0.3101-0.8105 ( 5004 PWs) bands (ev): -20.8010 -20.8010 -20.7998 -20.7998 -9.8538 -9.8538 -7.5554 -7.5554 -7.4724 -7.4724 -5.7083 -5.7083 -5.5632 -5.5632 -5.5053 -5.5053 -5.4212 -5.4212 -0.8643 -0.8643 1.6992 1.6992 1.7791 1.7791 1.9439 1.9439 5.8762 5.8762 5.9870 5.9870 6.1959 6.1959 8.7391 8.7391 9.1745 9.1745 10.0203 10.0203 10.6103 10.6103 k = 0.7980-0.2992-0.7890 ( 4998 PWs) bands (ev): -20.8014 -20.8014 -20.7998 -20.7998 -9.8541 -9.8541 -7.5548 -7.5548 -7.4715 -7.4715 -5.7088 -5.7088 -5.5597 -5.5597 -5.5020 -5.5020 -5.4228 -5.4228 -0.8670 -0.8670 1.6957 1.6957 1.7874 1.7874 1.9444 1.9444 5.8584 5.8584 5.9983 5.9983 6.1979 6.1979 8.6950 8.6950 9.1099 9.1099 10.0514 10.0514 10.7226 10.7226 k = 0.7907-0.2882-0.7675 ( 5002 PWs) bands (ev): -20.8018 -20.8018 -20.7998 -20.7998 -9.8544 -9.8544 -7.5541 -7.5541 -7.4704 -7.4704 -5.7089 -5.7089 -5.5559 -5.5559 -5.4984 -5.4984 -5.4244 -5.4244 -0.8698 -0.8698 1.6925 1.6925 1.7957 1.7957 1.9446 1.9446 5.8427 5.8427 6.0090 6.0090 6.1997 6.1997 8.6535 8.6535 9.0464 9.0464 10.0773 10.0773 10.8254 10.8254 k = 0.7835-0.2772-0.7460 ( 5012 PWs) bands (ev): -20.8022 -20.8022 -20.7999 -20.7999 -9.8548 -9.8548 -7.5531 -7.5531 -7.4692 -7.4692 -5.7087 -5.7087 -5.5517 -5.5517 -5.4946 -5.4946 -5.4258 -5.4258 -0.8727 -0.8727 1.6898 1.6898 1.8038 1.8038 1.9446 1.9446 5.8292 5.8292 6.0189 6.0189 6.2014 6.2014 8.6148 8.6148 8.9846 8.9846 10.0969 10.0969 10.9120 10.9120 k = 0.7762-0.2663-0.7245 ( 5004 PWs) bands (ev): -20.8026 -20.8026 -20.8000 -20.8000 -9.8552 -9.8552 -7.5520 -7.5520 -7.4677 -7.4677 -5.7080 -5.7080 -5.5472 -5.5472 -5.4907 -5.4907 -5.4270 -5.4270 -0.8756 -0.8756 1.6877 1.6877 1.8117 1.8117 1.9443 1.9443 5.8182 5.8182 6.0277 6.0277 6.2032 6.2032 8.5790 8.5790 8.9250 8.9250 10.1090 10.1090 10.9754 10.9754 k = 0.7689-0.2553-0.7030 ( 4998 PWs) bands (ev): -20.8031 -20.8031 -20.8002 -20.8002 -9.8557 -9.8557 -7.5506 -7.5506 -7.4661 -7.4661 -5.7070 -5.7070 -5.5424 -5.5424 -5.4866 -5.4866 -5.4280 -5.4280 -0.8786 -0.8786 1.6861 1.6861 1.8192 1.8192 1.9436 1.9436 5.8099 5.8099 6.0352 6.0352 6.2054 6.2054 8.5463 8.5463 8.8680 8.8680 10.1127 10.1127 11.0127 11.0127 k = 0.7617-0.2443-0.6815 ( 4994 PWs) bands (ev): -20.8037 -20.8037 -20.8004 -20.8004 -9.8563 -9.8563 -7.5491 -7.5491 -7.4644 -7.4644 -5.7055 -5.7055 -5.5375 -5.5375 -5.4823 -5.4823 -5.4287 -5.4287 -0.8815 -0.8815 1.6851 1.6851 1.8263 1.8263 1.9424 1.9424 5.8044 5.8044 6.0412 6.0412 6.2083 6.2083 8.5167 8.5167 8.8140 8.8140 10.1075 10.1075 11.0279 11.0279 k = 0.7544-0.2334-0.6600 ( 4992 PWs) bands (ev): -20.8043 -20.8043 -20.8007 -20.8007 -9.8568 -9.8568 -7.5473 -7.5473 -7.4624 -7.4624 -5.7036 -5.7036 -5.5323 -5.5323 -5.4779 -5.4779 -5.4290 -5.4290 -0.8843 -0.8843 1.6847 1.6847 1.8329 1.8329 1.9409 1.9409 5.8017 5.8017 6.0453 6.0453 6.2120 6.2120 8.4903 8.4903 8.7631 8.7631 10.0929 10.0929 11.0277 11.0277 k = 0.7471-0.2224-0.6385 ( 4984 PWs) bands (ev): -20.8049 -20.8049 -20.8010 -20.8010 -9.8574 -9.8574 -7.5454 -7.5454 -7.4603 -7.4603 -5.7012 -5.7012 -5.5271 -5.5271 -5.4733 -5.4733 -5.4291 -5.4291 -0.8871 -0.8871 1.6850 1.6850 1.8389 1.8389 1.9391 1.9391 5.8020 5.8020 6.0473 6.0473 6.2169 6.2169 8.4673 8.4673 8.7158 8.7158 10.0690 10.0690 11.0179 11.0179 k = 0.7399-0.2114-0.6170 ( 4984 PWs) bands (ev): -20.8056 -20.8056 -20.8013 -20.8013 -9.8581 -9.8581 -7.5433 -7.5433 -7.4579 -7.4579 -5.6984 -5.6984 -5.5217 -5.5217 -5.4686 -5.4686 -5.4287 -5.4287 -0.8898 -0.8898 1.6859 1.6859 1.8442 1.8442 1.9369 1.9369 5.8052 5.8052 6.0468 6.0468 6.2231 6.2231 8.4477 8.4477 8.6722 8.6722 10.0363 10.0363 11.0022 11.0022 k = 0.7326-0.2004-0.5955 ( 4984 PWs) bands (ev): -20.8063 -20.8063 -20.8017 -20.8017 -9.8587 -9.8587 -7.5411 -7.5411 -7.4554 -7.4554 -5.6952 -5.6952 -5.5163 -5.5163 -5.4637 -5.4637 -5.4280 -5.4280 -0.8925 -0.8925 1.6874 1.6874 1.8488 1.8488 1.9346 1.9346 5.8113 5.8113 6.0438 6.0438 6.2307 6.2307 8.4315 8.4315 8.6325 8.6325 9.9955 9.9955 10.9827 10.9827 k = 0.7253-0.1895-0.5740 ( 4980 PWs) bands (ev): -20.8071 -20.8071 -20.8021 -20.8021 -9.8594 -9.8594 -7.5387 -7.5387 -7.4527 -7.4527 -5.6916 -5.6916 -5.5109 -5.5109 -5.4587 -5.4587 -5.4268 -5.4268 -0.8952 -0.8952 1.6896 1.6896 1.8525 1.8525 1.9322 1.9322 5.8201 5.8201 6.0382 6.0382 6.2396 6.2396 8.4188 8.4188 8.5968 8.5968 9.9478 9.9478 10.9608 10.9608 k = 0.7181-0.1785-0.5525 ( 4988 PWs) bands (ev): -20.8079 -20.8079 -20.8026 -20.8026 -9.8601 -9.8601 -7.5362 -7.5362 -7.4498 -7.4498 -5.6877 -5.6877 -5.5054 -5.5054 -5.4536 -5.4536 -5.4251 -5.4251 -0.8978 -0.8978 1.6923 1.6923 1.8553 1.8553 1.9299 1.9299 5.8317 5.8317 6.0300 6.0300 6.2496 6.2496 8.4096 8.4096 8.5652 8.5652 9.8944 9.8944 10.9372 10.9372 k = 0.7108-0.1675-0.5311 ( 4990 PWs) bands (ev): -20.8087 -20.8087 -20.8031 -20.8031 -9.8609 -9.8609 -7.5335 -7.5335 -7.4466 -7.4466 -5.6835 -5.6835 -5.5000 -5.5000 -5.4485 -5.4485 -5.4229 -5.4229 -0.9005 -0.9005 1.6957 1.6957 1.8571 1.8571 1.9280 1.9280 5.8457 5.8457 6.0193 6.0193 6.2606 6.2606 8.4038 8.4038 8.5379 8.5379 9.8370 9.8370 10.9122 10.9122 k = 0.7035-0.1566-0.5096 ( 4986 PWs) bands (ev): -20.8096 -20.8096 -20.8036 -20.8036 -9.8617 -9.8617 -7.5308 -7.5308 -7.4433 -7.4433 -5.6791 -5.6791 -5.4946 -5.4946 -5.4433 -5.4433 -5.4202 -5.4202 -0.9033 -0.9033 1.6997 1.6997 1.8577 1.8577 1.9266 1.9266 5.8620 5.8620 6.0062 6.0062 6.2722 6.2722 8.4016 8.4016 8.5147 8.5147 9.7769 9.7769 10.8863 10.8863 k = 0.6962-0.1456-0.4881 ( 4994 PWs) bands (ev): -20.8105 -20.8105 -20.8042 -20.8042 -9.8624 -9.8624 -7.5281 -7.5281 -7.4398 -7.4398 -5.6744 -5.6744 -5.4891 -5.4891 -5.4383 -5.4383 -5.4168 -5.4168 -0.9061 -0.9061 1.7042 1.7042 1.8573 1.8573 1.9258 1.9258 5.8800 5.8800 5.9911 5.9911 6.2843 6.2843 8.4028 8.4028 8.4956 8.4956 9.7160 9.7160 10.8594 10.8594 k = 0.6890-0.1346-0.4666 ( 4994 PWs) bands (ev): -20.8114 -20.8114 -20.8048 -20.8048 -9.8633 -9.8633 -7.5253 -7.5253 -7.4362 -7.4362 -5.6696 -5.6696 -5.4836 -5.4836 -5.4334 -5.4334 -5.4127 -5.4127 -0.9092 -0.9092 1.7093 1.7093 1.8559 1.8559 1.9256 1.9256 5.8988 5.8988 5.9748 5.9748 6.2966 6.2966 8.4074 8.4074 8.4806 8.4806 9.6556 9.6556 10.8314 10.8314 k = 0.6817-0.1237-0.4451 ( 4988 PWs) bands (ev): -20.8123 -20.8123 -20.8054 -20.8054 -9.8641 -9.8641 -7.5224 -7.5224 -7.4323 -7.4323 -5.6647 -5.6647 -5.4779 -5.4779 -5.4287 -5.4287 -5.4081 -5.4081 -0.9124 -0.9124 1.7149 1.7149 1.8537 1.8537 1.9261 1.9261 5.9143 5.9143 5.9611 5.9611 6.3089 6.3089 8.4154 8.4154 8.4693 8.4693 9.5972 9.5972 10.8020 10.8020 k = 0.6744-0.1127-0.4236 ( 4998 PWs) bands (ev): -20.8133 -20.8133 -20.8060 -20.8060 -9.8649 -9.8649 -7.5196 -7.5196 -7.4283 -7.4283 -5.6598 -5.6598 -5.4721 -5.4721 -5.4243 -5.4243 -5.4029 -5.4029 -0.9159 -0.9159 1.7209 1.7209 1.8512 1.8512 1.9270 1.9270 5.9124 5.9124 5.9640 5.9640 6.3209 6.3209 8.4267 8.4267 8.4616 8.4616 9.5424 9.5424 10.7705 10.7705 k = 0.6672-0.1017-0.4021 ( 5006 PWs) bands (ev): -20.8142 -20.8142 -20.8067 -20.8067 -9.8657 -9.8657 -7.5169 -7.5169 -7.4241 -7.4241 -5.6550 -5.6550 -5.4661 -5.4661 -5.4199 -5.4199 -5.3972 -5.3972 -0.9197 -0.9197 1.7273 1.7273 1.8485 1.8485 1.9283 1.9283 5.8930 5.8930 5.9835 5.9835 6.3323 6.3323 8.4412 8.4412 8.4571 8.4571 9.4923 9.4923 10.7359 10.7359 k = 0.6599-0.0907-0.3806 ( 5012 PWs) bands (ev): -20.8152 -20.8152 -20.8074 -20.8074 -9.8666 -9.8666 -7.5141 -7.5141 -7.4198 -7.4198 -5.6502 -5.6502 -5.4598 -5.4598 -5.4156 -5.4156 -5.3913 -5.3913 -0.9239 -0.9239 1.7339 1.7339 1.8461 1.8461 1.9298 1.9298 5.8674 5.8674 6.0079 6.0079 6.3431 6.3431 8.4540 8.4540 8.4602 8.4602 9.4482 9.4482 10.6963 10.6963 k = 0.6526-0.0798-0.3591 ( 5006 PWs) bands (ev): -20.8162 -20.8162 -20.8081 -20.8081 -9.8674 -9.8674 -7.5115 -7.5115 -7.4154 -7.4154 -5.6457 -5.6457 -5.4533 -5.4533 -5.4113 -5.4113 -5.3852 -5.3852 -0.9284 -0.9284 1.7407 1.7407 1.8442 1.8442 1.9315 1.9315 5.8389 5.8389 6.0339 6.0339 6.3529 6.3529 8.4551 8.4551 8.4803 8.4803 9.4111 9.4111 10.6499 10.6499 k = 0.6454-0.0688-0.3376 ( 5000 PWs) bands (ev): -20.8171 -20.8171 -20.8088 -20.8088 -9.8682 -9.8682 -7.5089 -7.5089 -7.4109 -7.4109 -5.6413 -5.6413 -5.4466 -5.4466 -5.4070 -5.4070 -5.3790 -5.3790 -0.9333 -0.9333 1.7474 1.7474 1.8430 1.8430 1.9332 1.9332 5.8082 5.8082 6.0606 6.0606 6.3616 6.3616 8.4575 8.4575 8.5041 8.5041 9.3817 9.3817 10.5949 10.5949 k = 0.6381-0.0578-0.3161 ( 5006 PWs) bands (ev): -20.8181 -20.8181 -20.8095 -20.8095 -9.8690 -9.8690 -7.5064 -7.5064 -7.4064 -7.4064 -5.6372 -5.6372 -5.4396 -5.4396 -5.4026 -5.4026 -5.3729 -5.3729 -0.9386 -0.9386 1.7539 1.7539 1.8430 1.8430 1.9351 1.9351 5.7757 5.7757 6.0874 6.0874 6.3691 6.3691 8.4614 8.4614 8.5307 8.5307 9.3608 9.3608 10.5314 10.5314 k = 0.6308-0.0469-0.2946 ( 5008 PWs) bands (ev): -20.8190 -20.8190 -20.8102 -20.8102 -9.8699 -9.8699 -7.5039 -7.5039 -7.4018 -7.4018 -5.6333 -5.6333 -5.4323 -5.4323 -5.3980 -5.3980 -5.3669 -5.3669 -0.9443 -0.9443 1.7601 1.7601 1.8442 1.8442 1.9369 1.9369 5.7418 5.7418 6.1140 6.1140 6.3753 6.3753 8.4665 8.4665 8.5601 8.5601 9.3485 9.3485 10.4613 10.4613 k = 0.6236-0.0359-0.2731 ( 5004 PWs) bands (ev): -20.8199 -20.8199 -20.8109 -20.8109 -9.8707 -9.8707 -7.5016 -7.5016 -7.3972 -7.3972 -5.6297 -5.6297 -5.4249 -5.4249 -5.3933 -5.3933 -5.3611 -5.3611 -0.9504 -0.9504 1.7657 1.7657 1.8469 1.8469 1.9388 1.9388 5.7068 5.7068 6.1399 6.1399 6.3801 6.3801 8.4726 8.4726 8.5920 8.5920 9.3451 9.3451 10.3875 10.3875 k = 0.6163-0.0249-0.2517 ( 5020 PWs) bands (ev): -20.8208 -20.8208 -20.8116 -20.8116 -9.8715 -9.8715 -7.4995 -7.4995 -7.3926 -7.3926 -5.6265 -5.6265 -5.4174 -5.4174 -5.3885 -5.3885 -5.3555 -5.3555 -0.9568 -0.9568 1.7706 1.7706 1.8511 1.8511 1.9406 1.9406 5.6709 5.6709 6.1650 6.1650 6.3835 6.3835 8.4796 8.4796 8.6262 8.6262 9.3501 9.3501 10.3130 10.3130 k = 0.6090-0.0139-0.2302 ( 5022 PWs) bands (ev): -20.8217 -20.8217 -20.8123 -20.8123 -9.8722 -9.8722 -7.4974 -7.4974 -7.3881 -7.3881 -5.6236 -5.6236 -5.4099 -5.4099 -5.3835 -5.3835 -5.3503 -5.3503 -0.9635 -0.9635 1.7750 1.7750 1.8567 1.8567 1.9425 1.9425 5.6346 5.6346 6.1889 6.1889 6.3855 6.3855 8.4874 8.4874 8.6627 8.6627 9.3629 9.3629 10.2399 10.2399 k = 0.6018-0.0030-0.2087 ( 5022 PWs) bands (ev): -20.8226 -20.8226 -20.8129 -20.8129 -9.8730 -9.8730 -7.4954 -7.4954 -7.3838 -7.3838 -5.6209 -5.6209 -5.4025 -5.4025 -5.3783 -5.3783 -5.3453 -5.3453 -0.9705 -0.9705 1.7788 1.7788 1.8634 1.8634 1.9444 1.9444 5.5981 5.5981 6.2114 6.2114 6.3862 6.3862 8.4961 8.4961 8.7010 8.7010 9.3828 9.3828 10.1699 10.1699 k = 0.5945 0.0080-0.1872 ( 5022 PWs) bands (ev): -20.8234 -20.8234 -20.8135 -20.8135 -9.8737 -9.8737 -7.4936 -7.4936 -7.3795 -7.3795 -5.6186 -5.6186 -5.3952 -5.3952 -5.3729 -5.3729 -5.3408 -5.3408 -0.9776 -0.9776 1.7822 1.7822 1.8710 1.8710 1.9464 1.9464 5.5619 5.5619 6.2322 6.2322 6.3857 6.3857 8.5057 8.5057 8.7411 8.7411 9.4087 9.4087 10.1037 10.1037 k = 0.5872 0.0190-0.1657 ( 5016 PWs) bands (ev): -20.8241 -20.8241 -20.8141 -20.8141 -9.8744 -9.8744 -7.4919 -7.4919 -7.3754 -7.3754 -5.6165 -5.6165 -5.3883 -5.3883 -5.3673 -5.3673 -5.3366 -5.3366 -0.9848 -0.9848 1.7854 1.7854 1.8792 1.8792 1.9484 1.9484 5.5262 5.5262 6.2514 6.2514 6.3843 6.3843 8.5162 8.5162 8.7826 8.7826 9.4392 9.4392 10.0422 10.0422 k = 0.5800 0.0299-0.1442 ( 5012 PWs) bands (ev): -20.8249 -20.8249 -20.8147 -20.8147 -9.8750 -9.8750 -7.4904 -7.4904 -7.3715 -7.3715 -5.6147 -5.6147 -5.3818 -5.3818 -5.3616 -5.3616 -5.3329 -5.3329 -0.9919 -0.9919 1.7884 1.7884 1.8877 1.8877 1.9505 1.9505 5.4916 5.4916 6.2687 6.2687 6.3820 6.3820 8.5274 8.5274 8.8250 8.8250 9.4731 9.4731 9.9859 9.9859 k = 0.5727 0.0409-0.1227 ( 5020 PWs) bands (ev): -20.8255 -20.8255 -20.8152 -20.8152 -9.8756 -9.8756 -7.4889 -7.4889 -7.3678 -7.3678 -5.6131 -5.6131 -5.3758 -5.3758 -5.3558 -5.3558 -5.3296 -5.3296 -0.9990 -0.9990 1.7912 1.7912 1.8961 1.8961 1.9527 1.9527 5.4583 5.4583 6.2841 6.2841 6.3791 6.3791 8.5392 8.5392 8.8680 8.8680 9.5089 9.5089 9.9353 9.9353 k = 0.5654 0.0519-0.1012 ( 5026 PWs) bands (ev): -20.8262 -20.8262 -20.8157 -20.8157 -9.8762 -9.8762 -7.4876 -7.4876 -7.3644 -7.3644 -5.6118 -5.6118 -5.3703 -5.3703 -5.3500 -5.3500 -5.3267 -5.3267 -1.0057 -1.0057 1.7940 1.7940 1.9042 1.9042 1.9550 1.9550 5.4268 5.4268 6.2975 6.2975 6.3758 6.3758 8.5514 8.5514 8.9110 8.9110 9.5453 9.5453 9.8909 9.8909 k = 0.5581 0.0628-0.0797 ( 5028 PWs) bands (ev): -20.8267 -20.8267 -20.8162 -20.8162 -9.8767 -9.8767 -7.4865 -7.4865 -7.3613 -7.3613 -5.6107 -5.6107 -5.3653 -5.3653 -5.3443 -5.3443 -5.3243 -5.3243 -1.0122 -1.0122 1.7966 1.7966 1.9118 1.9118 1.9576 1.9576 5.3974 5.3974 6.3090 6.3090 6.3724 6.3724 8.5635 8.5635 8.9533 8.9533 9.5811 9.5811 9.8532 9.8532 k = 0.5509 0.0738-0.0582 ( 5026 PWs) bands (ev): -20.8272 -20.8272 -20.8166 -20.8166 -9.8771 -9.8771 -7.4855 -7.4855 -7.3585 -7.3585 -5.6097 -5.6097 -5.3607 -5.3607 -5.3389 -5.3389 -5.3224 -5.3224 -1.0182 -1.0182 1.7990 1.7990 1.9185 1.9185 1.9603 1.9603 5.3705 5.3705 6.3186 6.3186 6.3691 6.3691 8.5753 8.5753 8.9940 8.9940 9.6155 9.6155 9.8228 9.8228 k = 0.5436 0.0848-0.0367 ( 5020 PWs) bands (ev): -20.8277 -20.8277 -20.8169 -20.8169 -9.8775 -9.8775 -7.4846 -7.4846 -7.3560 -7.3560 -5.6089 -5.6089 -5.3566 -5.3566 -5.3340 -5.3340 -5.3208 -5.3208 -1.0236 -1.0236 1.8013 1.8013 1.9243 1.9243 1.9632 1.9632 5.3465 5.3465 6.3262 6.3262 6.3663 6.3663 8.5864 8.5864 9.0323 9.0323 9.6477 9.6477 9.8003 9.8003 k = 0.5363 0.0958-0.0152 ( 5018 PWs) bands (ev): -20.8281 -20.8281 -20.8172 -20.8172 -9.8779 -9.8779 -7.4838 -7.4838 -7.3539 -7.3539 -5.6083 -5.6083 -5.3530 -5.3530 -5.3297 -5.3297 -5.3196 -5.3196 -1.0284 -1.0284 1.8033 1.8033 1.9291 1.9291 1.9661 1.9661 5.3256 5.3256 6.3318 6.3318 6.3641 6.3641 8.5963 8.5963 9.0669 9.0669 9.6773 9.6773 9.7861 9.7861 k = 0.5291 0.1067 0.0062 ( 5018 PWs) bands (ev): -20.8284 -20.8284 -20.8175 -20.8175 -9.8782 -9.8782 -7.4832 -7.4832 -7.3521 -7.3521 -5.6078 -5.6078 -5.3499 -5.3499 -5.3260 -5.3260 -5.3188 -5.3188 -1.0324 -1.0324 1.8050 1.8050 1.9329 1.9329 1.9688 1.9688 5.3081 5.3081 6.3356 6.3356 6.3627 6.3627 8.6049 8.6049 9.0969 9.0969 9.7035 9.7035 9.7809 9.7809 k = 0.5218 0.1177 0.0277 ( 5028 PWs) bands (ev): -20.8286 -20.8286 -20.8177 -20.8177 -9.8784 -9.8784 -7.4827 -7.4827 -7.3507 -7.3507 -5.6074 -5.6074 -5.3474 -5.3474 -5.3231 -5.3231 -5.3182 -5.3182 -1.0356 -1.0356 1.8064 1.8064 1.9357 1.9357 1.9713 1.9713 5.2942 5.2942 6.3377 6.3377 6.3623 6.3623 8.6118 8.6118 9.1211 9.1211 9.7250 9.7250 9.7845 9.7845 k = 0.5145 0.1287 0.0492 ( 5034 PWs) bands (ev): -20.8288 -20.8288 -20.8178 -20.8178 -9.8786 -9.8786 -7.4824 -7.4824 -7.3497 -7.3497 -5.6071 -5.6071 -5.3455 -5.3455 -5.3210 -5.3210 -5.3179 -5.3179 -1.0380 -1.0380 1.8074 1.8074 1.9376 1.9376 1.9732 1.9732 5.2842 5.2842 6.3386 6.3386 6.3624 6.3624 8.6169 8.6169 9.1389 9.1389 9.7407 9.7407 9.7946 9.7946 k = 0.5073 0.1396 0.0707 ( 5028 PWs) bands (ev): -20.8289 -20.8289 -20.8179 -20.8179 -9.8787 -9.8787 -7.4822 -7.4822 -7.3491 -7.3491 -5.6070 -5.6070 -5.3444 -5.3444 -5.3197 -5.3197 -5.3177 -5.3177 -1.0394 -1.0394 1.8080 1.8080 1.9387 1.9387 1.9744 1.9744 5.2781 5.2781 6.3389 6.3389 6.3626 6.3626 8.6200 8.6200 9.1497 9.1497 9.7506 9.7506 9.8054 9.8054 k = 0.5000 0.1506 0.0922 ( 5022 PWs) bands (ev): -20.8290 -20.8290 -20.8179 -20.8179 -9.8787 -9.8787 -7.4821 -7.4821 -7.3489 -7.3489 -5.6069 -5.6069 -5.3440 -5.3440 -5.3193 -5.3193 -5.3176 -5.3176 -1.0399 -1.0399 1.8082 1.8082 1.9391 1.9391 1.9748 1.9748 5.2761 5.2761 6.3390 6.3390 6.3627 6.3627 8.6210 8.6210 9.1533 9.1533 9.7541 9.7541 9.8101 9.8101 k = 0.5000 0.1506 0.0922 ( 5022 PWs) bands (ev): -20.8290 -20.8290 -20.8179 -20.8179 -9.8787 -9.8787 -7.4821 -7.4821 -7.3489 -7.3489 -5.6069 -5.6069 -5.3440 -5.3440 -5.3193 -5.3193 -5.3176 -5.3176 -1.0399 -1.0399 1.8082 1.8082 1.9391 1.9391 1.9748 1.9748 5.2761 5.2761 6.3390 6.3390 6.3627 6.3627 8.6210 8.6210 9.1533 9.1533 9.7541 9.7541 9.8101 9.8101 k = 0.4762 0.1434 0.0878 ( 5028 PWs) bands (ev): -20.8291 -20.8291 -20.8178 -20.8178 -9.8787 -9.8787 -7.4820 -7.4820 -7.3490 -7.3490 -5.6068 -5.6068 -5.3440 -5.3440 -5.3193 -5.3193 -5.3177 -5.3177 -1.0397 -1.0397 1.8077 1.8077 1.9387 1.9387 1.9748 1.9748 5.2781 5.2781 6.3397 6.3397 6.3635 6.3635 8.6197 8.6197 9.1531 9.1531 9.7377 9.7377 9.7899 9.7899 k = 0.4524 0.1363 0.0834 ( 5022 PWs) bands (ev): -20.8295 -20.8295 -20.8174 -20.8174 -9.8788 -9.8788 -7.4815 -7.4815 -7.3493 -7.3493 -5.6066 -5.6066 -5.3442 -5.3442 -5.3192 -5.3192 -5.3179 -5.3179 -1.0393 -1.0393 1.8063 1.8063 1.9376 1.9376 1.9746 1.9746 5.2841 5.2841 6.3418 6.3418 6.3658 6.3658 8.6157 8.6157 9.1523 9.1523 9.6979 9.6979 9.7445 9.7445 k = 0.4286 0.1291 0.0790 ( 5017 PWs) bands (ev): -20.8300 -20.8300 -20.8169 -20.8169 -9.8789 -9.8789 -7.4808 -7.4808 -7.3499 -7.3499 -5.6062 -5.6062 -5.3443 -5.3443 -5.3190 -5.3190 -5.3184 -5.3184 -1.0386 -1.0386 1.8039 1.8039 1.9359 1.9359 1.9743 1.9743 5.2940 5.2940 6.3454 6.3454 6.3697 6.3697 8.6089 8.6089 9.1509 9.1509 9.6479 9.6479 9.6906 9.6906 k = 0.4048 0.1219 0.0747 ( 5017 PWs) bands (ev): -20.8307 -20.8307 -20.8161 -20.8161 -9.8790 -9.8790 -7.4798 -7.4798 -7.3506 -7.3506 -5.6057 -5.6057 -5.3446 -5.3446 -5.3190 -5.3190 -5.3187 -5.3187 -1.0376 -1.0376 1.8007 1.8007 1.9337 1.9337 1.9739 1.9739 5.3076 5.3076 6.3502 6.3502 6.3749 6.3749 8.5991 8.5991 9.1485 9.1485 9.5947 9.5947 9.6351 9.6351 k = 0.3810 0.1147 0.0703 ( 5023 PWs) bands (ev): -20.8315 -20.8315 -20.8154 -20.8154 -9.8792 -9.8792 -7.4786 -7.4786 -7.3516 -7.3516 -5.6051 -5.6051 -5.3449 -5.3449 -5.3198 -5.3198 -5.3184 -5.3184 -1.0363 -1.0363 1.7965 1.7965 1.9310 1.9310 1.9734 1.9734 5.3247 5.3247 6.3562 6.3562 6.3815 6.3815 8.5862 8.5862 9.1451 9.1451 9.5412 9.5412 9.5804 9.5804 k = 0.3571 0.1076 0.0659 ( 5020 PWs) bands (ev): -20.8324 -20.8324 -20.8145 -20.8145 -9.8794 -9.8794 -7.4771 -7.4771 -7.3527 -7.3527 -5.6044 -5.6044 -5.3453 -5.3453 -5.3207 -5.3207 -5.3180 -5.3180 -1.0349 -1.0349 1.7914 1.7914 1.9280 1.9280 1.9727 1.9727 5.3450 5.3450 6.3634 6.3634 6.3893 6.3893 8.5698 8.5698 9.1404 9.1404 9.4889 9.4889 9.5276 9.5276 k = 0.3333 0.1004 0.0615 ( 4996 PWs) bands (ev): -20.8332 -20.8332 -20.8136 -20.8136 -9.8796 -9.8796 -7.4755 -7.4755 -7.3541 -7.3541 -5.6036 -5.6036 -5.3456 -5.3456 -5.3218 -5.3218 -5.3176 -5.3176 -1.0332 -1.0332 1.7855 1.7855 1.9249 1.9249 1.9721 1.9721 5.3681 5.3681 6.3715 6.3715 6.3982 6.3982 8.5497 8.5497 9.1346 9.1346 9.4387 9.4387 9.4773 9.4773 k = 0.3095 0.0932 0.0571 ( 5005 PWs) bands (ev): -20.8341 -20.8341 -20.8128 -20.8128 -9.8799 -9.8799 -7.4736 -7.4736 -7.3556 -7.3556 -5.6026 -5.6026 -5.3460 -5.3460 -5.3229 -5.3229 -5.3172 -5.3172 -1.0314 -1.0314 1.7789 1.7789 1.9217 1.9217 1.9713 1.9713 5.3936 5.3936 6.3805 6.3805 6.4080 6.4080 8.5258 8.5258 9.1280 9.1280 9.3910 9.3910 9.4299 9.4299 k = 0.2857 0.0861 0.0527 ( 5008 PWs) bands (ev): -20.8349 -20.8349 -20.8119 -20.8119 -9.8801 -9.8801 -7.4715 -7.4715 -7.3572 -7.3572 -5.6017 -5.6017 -5.3465 -5.3465 -5.3241 -5.3241 -5.3168 -5.3168 -1.0295 -1.0295 1.7718 1.7718 1.9185 1.9185 1.9705 1.9705 5.4211 5.4211 6.3900 6.3900 6.4185 6.4185 8.4982 8.4982 9.1211 9.1211 9.3461 9.3461 9.3856 9.3856 k = 0.2619 0.0789 0.0483 ( 5014 PWs) bands (ev): -20.8357 -20.8357 -20.8111 -20.8111 -9.8804 -9.8804 -7.4693 -7.4693 -7.3590 -7.3590 -5.6006 -5.6006 -5.3469 -5.3469 -5.3254 -5.3254 -5.3163 -5.3163 -1.0275 -1.0275 1.7642 1.7642 1.9155 1.9155 1.9697 1.9697 5.4499 5.4499 6.4001 6.4001 6.4295 6.4295 8.4673 8.4673 9.1142 9.1142 9.3042 9.3042 9.3445 9.3445 k = 0.2381 0.0717 0.0439 ( 5002 PWs) bands (ev): -20.8365 -20.8365 -20.8103 -20.8103 -9.8807 -9.8807 -7.4670 -7.4670 -7.3608 -7.3608 -5.5996 -5.5996 -5.3473 -5.3473 -5.3267 -5.3267 -5.3159 -5.3159 -1.0255 -1.0255 1.7563 1.7563 1.9126 1.9126 1.9689 1.9689 5.4796 5.4796 6.4103 6.4103 6.4407 6.4407 8.4337 8.4337 9.1079 9.1079 9.2655 9.2655 9.3069 9.3069 k = 0.2143 0.0645 0.0395 ( 5002 PWs) bands (ev): -20.8372 -20.8372 -20.8096 -20.8096 -9.8809 -9.8809 -7.4647 -7.4647 -7.3627 -7.3627 -5.5985 -5.5985 -5.3477 -5.3477 -5.3280 -5.3280 -5.3155 -5.3155 -1.0235 -1.0235 1.7484 1.7484 1.9100 1.9100 1.9681 1.9681 5.5095 5.5095 6.4206 6.4206 6.4520 6.4520 8.3983 8.3983 9.1024 9.1024 9.2301 9.2301 9.2729 9.2729 k = 0.1905 0.0574 0.0351 ( 4999 PWs) bands (ev): -20.8379 -20.8379 -20.8089 -20.8089 -9.8812 -9.8812 -7.4623 -7.4623 -7.3647 -7.3647 -5.5975 -5.5975 -5.3481 -5.3481 -5.3293 -5.3293 -5.3151 -5.3151 -1.0216 -1.0216 1.7407 1.7407 1.9077 1.9077 1.9673 1.9673 5.5389 5.5389 6.4306 6.4306 6.4629 6.4629 8.3620 8.3620 9.0978 9.0978 9.1981 9.1981 9.2426 9.2426 k = 0.1667 0.0502 0.0307 ( 4999 PWs) bands (ev): -20.8385 -20.8385 -20.8083 -20.8083 -9.8815 -9.8815 -7.4600 -7.4600 -7.3666 -7.3666 -5.5965 -5.5965 -5.3484 -5.3484 -5.3305 -5.3305 -5.3147 -5.3147 -1.0197 -1.0197 1.7333 1.7333 1.9056 1.9056 1.9666 1.9666 5.5672 5.5672 6.4402 6.4402 6.4734 6.4734 8.3261 8.3261 9.0940 9.0940 9.1697 9.1697 9.2162 9.2162 k = 0.1429 0.0430 0.0263 ( 4999 PWs) bands (ev): -20.8390 -20.8390 -20.8078 -20.8078 -9.8817 -9.8817 -7.4578 -7.4578 -7.3684 -7.3684 -5.5956 -5.5956 -5.3487 -5.3487 -5.3316 -5.3316 -5.3144 -5.3144 -1.0180 -1.0180 1.7265 1.7265 1.9038 1.9038 1.9659 1.9659 5.5936 5.5936 6.4491 6.4491 6.4831 6.4831 8.2919 8.2919 9.0908 9.0908 9.1448 9.1448 9.1938 9.1938 k = 0.1190 0.0359 0.0220 ( 5002 PWs) bands (ev): -20.8394 -20.8394 -20.8073 -20.8073 -9.8819 -9.8819 -7.4558 -7.4558 -7.3702 -7.3702 -5.5948 -5.5948 -5.3490 -5.3490 -5.3326 -5.3326 -5.3141 -5.3141 -1.0165 -1.0165 1.7204 1.7204 1.9023 1.9023 1.9653 1.9653 5.6174 5.6174 6.4571 6.4571 6.4919 6.4919 8.2605 8.2605 9.0878 9.0878 9.1236 9.1236 9.1755 9.1755 k = 0.0952 0.0287 0.0176 ( 4996 PWs) bands (ev): -20.8398 -20.8398 -20.8070 -20.8070 -9.8821 -9.8821 -7.4540 -7.4540 -7.3717 -7.3717 -5.5942 -5.5942 -5.3492 -5.3492 -5.3334 -5.3334 -5.3139 -5.3139 -1.0153 -1.0153 1.7152 1.7152 1.9011 1.9011 1.9648 1.9648 5.6380 5.6380 6.4639 6.4639 6.4993 6.4993 8.2331 8.2331 9.0849 9.0849 9.1062 9.1062 9.1615 9.1615 k = 0.0714 0.0215 0.0132 ( 4996 PWs) bands (ev): -20.8401 -20.8401 -20.8067 -20.8067 -9.8822 -9.8822 -7.4525 -7.4525 -7.3730 -7.3730 -5.5936 -5.5936 -5.3494 -5.3494 -5.3341 -5.3341 -5.3137 -5.3137 -1.0142 -1.0142 1.7110 1.7110 1.9001 1.9001 1.9644 1.9644 5.6548 5.6548 6.4694 6.4694 6.5054 6.5054 8.2107 8.2107 9.0820 9.0820 9.0925 9.0925 9.1514 9.1514 k = 0.0476 0.0143 0.0088 ( 4972 PWs) bands (ev): -20.8403 -20.8403 -20.8065 -20.8065 -9.8823 -9.8823 -7.4514 -7.4514 -7.3739 -7.3739 -5.5932 -5.5932 -5.3495 -5.3495 -5.3346 -5.3346 -5.3135 -5.3135 -1.0135 -1.0135 1.7079 1.7079 1.8994 1.8994 1.9641 1.9641 5.6672 5.6672 6.4735 6.4735 6.5098 6.5098 8.1940 8.1940 9.0794 9.0794 9.0828 9.0828 9.1449 9.1449 k = 0.0238 0.0072 0.0044 ( 4954 PWs) bands (ev): -20.8405 -20.8405 -20.8063 -20.8063 -9.8824 -9.8824 -7.4507 -7.4507 -7.3745 -7.3745 -5.5929 -5.5929 -5.3496 -5.3496 -5.3349 -5.3349 -5.3135 -5.3135 -1.0130 -1.0130 1.7060 1.7060 1.8990 1.8990 1.9639 1.9639 5.6748 5.6748 6.4760 6.4760 6.5125 6.5125 8.1838 8.1838 9.0769 9.0769 9.0776 9.0776 9.1413 9.1413 k = 0.0000 0.0000 0.0000 ( 4933 PWs) bands (ev): -20.8405 -20.8405 -20.8063 -20.8063 -9.8824 -9.8824 -7.4505 -7.4505 -7.3747 -7.3747 -5.5929 -5.5929 -5.3496 -5.3496 -5.3350 -5.3350 -5.3134 -5.3134 -1.0129 -1.0129 1.7054 1.7054 1.8989 1.8989 1.9638 1.9638 5.6774 5.6774 6.4768 6.4768 6.5135 6.5135 8.1803 8.1803 9.0749 9.0749 9.0769 9.0769 9.1402 9.1402 k = 0.0000 0.0000 0.0000 ( 4933 PWs) bands (ev): -20.8405 -20.8405 -20.8063 -20.8063 -9.8824 -9.8824 -7.4505 -7.4505 -7.3747 -7.3747 -5.5929 -5.5929 -5.3496 -5.3496 -5.3350 -5.3350 -5.3134 -5.3134 -1.0129 -1.0129 1.7054 1.7054 1.8989 1.8989 1.9638 1.9638 5.6774 5.6774 6.4768 6.4768 6.5135 6.5135 8.1803 8.1803 9.0749 9.0749 9.0769 9.0769 9.1402 9.1402 k = 0.0073-0.0110-0.0216 ( 4957 PWs) bands (ev): -20.8405 -20.8405 -20.8063 -20.8063 -9.8823 -9.8823 -7.4508 -7.4508 -7.3747 -7.3747 -5.5932 -5.5932 -5.3501 -5.3501 -5.3350 -5.3350 -5.3135 -5.3135 -1.0127 -1.0127 1.7059 1.7059 1.8988 1.8988 1.9637 1.9637 5.6775 5.6775 6.4745 6.4745 6.5111 6.5111 8.1855 8.1855 9.0752 9.0752 9.0788 9.0788 9.1414 9.1414 k = 0.0146-0.0221-0.0433 ( 4983 PWs) bands (ev): -20.8403 -20.8403 -20.8062 -20.8062 -9.8822 -9.8822 -7.4518 -7.4518 -7.3746 -7.3746 -5.5941 -5.5941 -5.3516 -5.3516 -5.3350 -5.3350 -5.3138 -5.3138 -1.0124 -1.0124 1.7072 1.7072 1.8987 1.8987 1.9634 1.9634 5.6779 5.6779 6.4664 6.4664 6.5054 6.5054 8.2006 8.2006 9.0747 9.0747 9.0855 9.0855 9.1456 9.1456 k = 0.0219-0.0331-0.0649 ( 4995 PWs) bands (ev): -20.8401 -20.8401 -20.8061 -20.8061 -9.8819 -9.8819 -7.4534 -7.4534 -7.3746 -7.3746 -5.5956 -5.5956 -5.3539 -5.3539 -5.3350 -5.3350 -5.3143 -5.3143 -1.0118 -1.0118 1.7095 1.7095 1.8985 1.8985 1.9628 1.9628 5.6786 5.6786 6.4506 6.4506 6.4993 6.4993 8.2249 8.2249 9.0728 9.0728 9.0963 9.0963 9.1541 9.1541 k = 0.0293-0.0442-0.0865 ( 5007 PWs) bands (ev): -20.8398 -20.8398 -20.8060 -20.8060 -9.8816 -9.8816 -7.4555 -7.4555 -7.3745 -7.3745 -5.5978 -5.5978 -5.3570 -5.3570 -5.3352 -5.3352 -5.3149 -5.3149 -1.0110 -1.0110 1.7126 1.7126 1.8982 1.8982 1.9620 1.9620 5.6796 5.6796 6.4265 6.4265 6.4940 6.4940 8.2572 8.2572 9.0691 9.0691 9.1101 9.1101 9.1685 9.1685 k = 0.0366-0.0552-0.1081 ( 5017 PWs) bands (ev): -20.8394 -20.8394 -20.8058 -20.8058 -9.8812 -9.8812 -7.4582 -7.4582 -7.3745 -7.3745 -5.6004 -5.6004 -5.3608 -5.3608 -5.3355 -5.3355 -5.3157 -5.3157 -1.0099 -1.0099 1.7166 1.7166 1.8977 1.8977 1.9609 1.9609 5.6811 5.6811 6.3958 6.3958 6.4893 6.4893 8.2961 8.2961 9.0634 9.0634 9.1259 9.1259 9.1900 9.1900 k = 0.0439-0.0662-0.1298 ( 5013 PWs) bands (ev): -20.8389 -20.8389 -20.8056 -20.8056 -9.8806 -9.8806 -7.4614 -7.4614 -7.3746 -7.3746 -5.6035 -5.6035 -5.3653 -5.3653 -5.3361 -5.3361 -5.3168 -5.3168 -1.0085 -1.0085 1.7212 1.7212 1.8971 1.8971 1.9595 1.9595 5.6831 5.6831 6.3603 6.3603 6.4848 6.4848 8.3401 8.3401 9.0560 9.0560 9.1433 9.1433 9.2190 9.2190 k = 0.0512-0.0773-0.1514 ( 5015 PWs) bands (ev): -20.8383 -20.8383 -20.8054 -20.8054 -9.8800 -9.8800 -7.4649 -7.4649 -7.3749 -7.3749 -5.6071 -5.6071 -5.3705 -5.3705 -5.3371 -5.3371 -5.3179 -5.3179 -1.0067 -1.0067 1.7264 1.7264 1.8961 1.8961 1.9579 1.9579 5.6857 5.6857 6.3216 6.3216 6.4802 6.4802 8.3877 8.3877 9.0473 9.0473 9.1623 9.1623 9.2551 9.2551 k = 0.0585-0.0883-0.1730 ( 5013 PWs) bands (ev): -20.8377 -20.8377 -20.8051 -20.8051 -9.8793 -9.8793 -7.4688 -7.4688 -7.3753 -7.3753 -5.6110 -5.6110 -5.3763 -5.3763 -5.3383 -5.3383 -5.3193 -5.3193 -1.0046 -1.0046 1.7321 1.7321 1.8949 1.8949 1.9559 1.9559 5.6890 5.6890 6.2809 6.2809 6.4754 6.4754 8.4375 8.4375 9.0378 9.0378 9.1832 9.1832 9.2976 9.2976 k = 0.0658-0.0993-0.1946 ( 5021 PWs) bands (ev): -20.8369 -20.8369 -20.8048 -20.8048 -9.8786 -9.8786 -7.4729 -7.4729 -7.3759 -7.3759 -5.6153 -5.6153 -5.3827 -5.3827 -5.3399 -5.3399 -5.3207 -5.3207 -1.0022 -1.0022 1.7382 1.7382 1.8933 1.8933 1.9537 1.9537 5.6931 5.6931 6.2394 6.2394 6.4703 6.4703 8.4884 8.4884 9.0280 9.0280 9.2059 9.2059 9.3460 9.3460 k = 0.0731-0.1104-0.2163 ( 5021 PWs) bands (ev): -20.8361 -20.8361 -20.8045 -20.8045 -9.8777 -9.8777 -7.4773 -7.4773 -7.3768 -7.3768 -5.6198 -5.6198 -5.3897 -5.3897 -5.3420 -5.3420 -5.3222 -5.3222 -0.9993 -0.9993 1.7445 1.7445 1.8912 1.8912 1.9512 1.9512 5.6982 5.6982 6.1980 6.1980 6.4650 6.4650 8.5392 8.5392 9.0183 9.0183 9.2306 9.2306 9.3996 9.3996 k = 0.0804-0.1214-0.2379 ( 5021 PWs) bands (ev): -20.8353 -20.8353 -20.8041 -20.8041 -9.8769 -9.8769 -7.4818 -7.4818 -7.3779 -7.3779 -5.6244 -5.6244 -5.3972 -5.3972 -5.3445 -5.3445 -5.3238 -5.3238 -0.9960 -0.9960 1.7508 1.7508 1.8885 1.8885 1.9485 1.9485 5.7042 5.7042 6.1573 6.1573 6.4595 6.4595 8.5893 8.5893 9.0091 9.0091 9.2572 9.2572 9.4577 9.4577 k = 0.0878-0.1325-0.2595 ( 5019 PWs) bands (ev): -20.8343 -20.8343 -20.8037 -20.8037 -9.8759 -9.8759 -7.4864 -7.4864 -7.3793 -7.3793 -5.6292 -5.6292 -5.4052 -5.4052 -5.3474 -5.3474 -5.3255 -5.3255 -0.9922 -0.9922 1.7571 1.7571 1.8852 1.8852 1.9457 1.9457 5.7114 5.7114 6.1181 6.1181 6.4538 6.4538 8.6378 8.6378 9.0010 9.0010 9.2855 9.2855 9.5196 9.5196 k = 0.0951-0.1435-0.2811 ( 5017 PWs) bands (ev): -20.8334 -20.8334 -20.8034 -20.8034 -9.8750 -9.8750 -7.4911 -7.4911 -7.3809 -7.3809 -5.6340 -5.6340 -5.4137 -5.4137 -5.3508 -5.3508 -5.3272 -5.3272 -0.9880 -0.9880 1.7631 1.7631 1.8812 1.8812 1.9428 1.9428 5.7197 5.7197 6.0808 6.0808 6.4480 6.4480 8.6845 8.6845 8.9942 8.9942 9.3155 9.3155 9.5841 9.5841 k = 0.1024-0.1545-0.3028 ( 5021 PWs) bands (ev): -20.8323 -20.8323 -20.8030 -20.8030 -9.8739 -9.8739 -7.4958 -7.4958 -7.3829 -7.3829 -5.6387 -5.6387 -5.4226 -5.4226 -5.3545 -5.3545 -5.3290 -5.3290 -0.9834 -0.9834 1.7686 1.7686 1.8766 1.8766 1.9400 1.9400 5.7292 5.7292 6.0458 6.0458 6.4419 6.4419 8.7287 8.7287 8.9891 8.9891 9.3471 9.3471 9.6496 9.6496 k = 0.1097-0.1656-0.3244 ( 5021 PWs) bands (ev): -20.8312 -20.8312 -20.8025 -20.8025 -9.8729 -9.8729 -7.5004 -7.5004 -7.3851 -7.3851 -5.6434 -5.6434 -5.4320 -5.4320 -5.3587 -5.3587 -5.3309 -5.3309 -0.9782 -0.9782 1.7732 1.7732 1.8716 1.8716 1.9372 1.9372 5.7400 5.7400 6.0133 6.0133 6.4358 6.4358 8.7704 8.7704 8.9859 8.9859 9.3800 9.3800 9.7133 9.7133 k = 0.1170-0.1766-0.3460 ( 5023 PWs) bands (ev): -20.8301 -20.8301 -20.8021 -20.8021 -9.8718 -9.8718 -7.5050 -7.5050 -7.3876 -7.3876 -5.6479 -5.6479 -5.4417 -5.4417 -5.3631 -5.3631 -5.3329 -5.3329 -0.9727 -0.9727 1.7767 1.7767 1.8664 1.8664 1.9345 1.9345 5.7520 5.7520 5.9836 5.9836 6.4295 6.4295 8.8092 8.8092 8.9851 8.9851 9.4144 9.4144 9.7709 9.7709 k = 0.1243-0.1877-0.3676 ( 5015 PWs) bands (ev): -20.8289 -20.8289 -20.8017 -20.8017 -9.8708 -9.8708 -7.5094 -7.5094 -7.3903 -7.3903 -5.6522 -5.6522 -5.4518 -5.4518 -5.3678 -5.3678 -5.3351 -5.3351 -0.9667 -0.9667 1.7786 1.7786 1.8613 1.8613 1.9319 1.9319 5.7651 5.7651 5.9567 5.9567 6.4230 6.4230 8.8449 8.8449 8.9867 8.9867 9.4500 9.4500 9.8173 9.8173 k = 0.1316-0.1987-0.3893 ( 5025 PWs) bands (ev): -20.8277 -20.8277 -20.8013 -20.8013 -9.8697 -9.8697 -7.5138 -7.5138 -7.3933 -7.3933 -5.6562 -5.6562 -5.4622 -5.4622 -5.3728 -5.3728 -5.3374 -5.3374 -0.9603 -0.9603 1.7784 1.7784 1.8569 1.8569 1.9295 1.9295 5.7792 5.7792 5.9329 5.9329 6.4163 6.4163 8.8776 8.8776 8.9910 8.9910 9.4869 9.4869 9.8495 9.8495 k = 0.1390-0.2097-0.4109 ( 5017 PWs) bands (ev): -20.8265 -20.8265 -20.8009 -20.8009 -9.8686 -9.8686 -7.5179 -7.5179 -7.3966 -7.3966 -5.6599 -5.6599 -5.4729 -5.4729 -5.3780 -5.3780 -5.3398 -5.3398 -0.9536 -0.9536 1.7757 1.7757 1.8537 1.8537 1.9272 1.9272 5.7942 5.7942 5.9123 5.9123 6.4094 6.4094 8.9071 8.9071 8.9982 8.9982 9.5250 9.5250 9.8699 9.8699 k = 0.1463-0.2208-0.4325 ( 5015 PWs) bands (ev): -20.8252 -20.8252 -20.8005 -20.8005 -9.8675 -9.8675 -7.5219 -7.5219 -7.4000 -7.4000 -5.6633 -5.6633 -5.4839 -5.4839 -5.3833 -5.3833 -5.3423 -5.3423 -0.9465 -0.9465 1.7706 1.7706 1.8517 1.8517 1.9251 1.9251 5.8095 5.8095 5.8950 5.8950 6.4023 6.4023 8.9335 8.9335 9.0083 9.0083 9.5642 9.5642 9.8595 9.8595 k = 0.1536-0.2318-0.4541 ( 5003 PWs) bands (ev): -20.8239 -20.8239 -20.8001 -20.8001 -9.8665 -9.8665 -7.5257 -7.5257 -7.4036 -7.4036 -5.6662 -5.6662 -5.4950 -5.4950 -5.3887 -5.3887 -5.3450 -5.3450 -0.9393 -0.9393 1.7632 1.7632 1.8507 1.8507 1.9232 1.9232 5.8241 5.8241 5.8820 5.8820 6.3949 6.3949 8.9568 8.9568 9.0214 9.0214 9.6044 9.6044 9.8168 9.8168 k = 0.1609-0.2428-0.4758 ( 4999 PWs) bands (ev): -20.8226 -20.8226 -20.7997 -20.7997 -9.8654 -9.8654 -7.5292 -7.5292 -7.4074 -7.4074 -5.6686 -5.6686 -5.5063 -5.5063 -5.3943 -5.3943 -5.3478 -5.3478 -0.9318 -0.9318 1.7541 1.7541 1.8504 1.8504 1.9215 1.9215 5.8348 5.8348 5.8762 5.8762 6.3872 6.3872 8.9773 8.9773 9.0376 9.0376 9.6452 9.6452 9.7748 9.7748 k = 0.1682-0.2539-0.4974 ( 5005 PWs) bands (ev): -20.8214 -20.8214 -20.7993 -20.7993 -9.8644 -9.8644 -7.5325 -7.5325 -7.4114 -7.4114 -5.6705 -5.6705 -5.5177 -5.5177 -5.3999 -5.3999 -5.3508 -5.3508 -0.9243 -0.9243 1.7438 1.7438 1.8503 1.8503 1.9200 1.9200 5.8369 5.8369 5.8820 5.8820 6.3790 6.3790 8.9951 8.9951 9.0570 9.0570 9.6845 9.6845 9.7361 9.7361 k = 0.1755-0.2649-0.5190 ( 5007 PWs) bands (ev): -20.8201 -20.8201 -20.7990 -20.7990 -9.8634 -9.8634 -7.5355 -7.5355 -7.4155 -7.4155 -5.6720 -5.6720 -5.5291 -5.5291 -5.4055 -5.4055 -5.3538 -5.3538 -0.9168 -0.9168 1.7329 1.7329 1.8502 1.8502 1.9189 1.9189 5.8331 5.8331 5.8964 5.8964 6.3704 6.3704 9.0106 9.0106 9.0794 9.0794 9.6877 9.6877 9.7351 9.7351 k = 0.1828-0.2760-0.5406 ( 5009 PWs) bands (ev): -20.8188 -20.8188 -20.7987 -20.7987 -9.8625 -9.8625 -7.5383 -7.5383 -7.4196 -7.4196 -5.6728 -5.6728 -5.5406 -5.5406 -5.4112 -5.4112 -5.3570 -5.3570 -0.9093 -0.9093 1.7218 1.7218 1.8496 1.8496 1.9181 1.9181 5.8283 5.8283 5.9138 5.9138 6.3612 6.3612 9.0241 9.0241 9.1049 9.1049 9.6536 9.6536 9.7728 9.7728 k = 0.1901-0.2870-0.5623 ( 5015 PWs) bands (ev): -20.8175 -20.8175 -20.7984 -20.7984 -9.8615 -9.8615 -7.5409 -7.5409 -7.4238 -7.4238 -5.6732 -5.6732 -5.5519 -5.5519 -5.4169 -5.4169 -5.3602 -5.3602 -0.9020 -0.9020 1.7108 1.7108 1.8485 1.8485 1.9177 1.9177 5.8244 5.8244 5.9323 5.9323 6.3514 6.3514 9.0358 9.0358 9.1333 9.1333 9.6201 9.6201 9.8104 9.8104 k = 0.1975-0.2980-0.5839 ( 5009 PWs) bands (ev): -20.8163 -20.8163 -20.7981 -20.7981 -9.8607 -9.8607 -7.5431 -7.5431 -7.4280 -7.4280 -5.6729 -5.6729 -5.5632 -5.5632 -5.4225 -5.4225 -5.3635 -5.3635 -0.8949 -0.8949 1.7003 1.7003 1.8468 1.8468 1.9177 1.9177 5.8217 5.8217 5.9512 5.9512 6.3410 6.3410 9.0462 9.0462 9.1644 9.1644 9.5894 9.5894 9.8448 9.8448 k = 0.2048-0.3091-0.6055 ( 5013 PWs) bands (ev): -20.8150 -20.8150 -20.7979 -20.7979 -9.8598 -9.8598 -7.5452 -7.5452 -7.4323 -7.4323 -5.6721 -5.6721 -5.5742 -5.5742 -5.4282 -5.4282 -5.3668 -5.3668 -0.8881 -0.8881 1.6905 1.6905 1.8445 1.8445 1.9180 1.9180 5.8202 5.8202 5.9700 5.9700 6.3297 6.3297 9.0555 9.0555 9.1980 9.1980 9.5625 9.5625 9.8752 9.8752 k = 0.2121-0.3201-0.6271 ( 5005 PWs) bands (ev): -20.8138 -20.8138 -20.7977 -20.7977 -9.8590 -9.8590 -7.5469 -7.5469 -7.4364 -7.4364 -5.6707 -5.6707 -5.5849 -5.5849 -5.4339 -5.4339 -5.3702 -5.3702 -0.8817 -0.8817 1.6816 1.6816 1.8414 1.8414 1.9187 1.9187 5.8199 5.8199 5.9884 5.9884 6.3176 6.3176 9.0638 9.0638 9.2333 9.2333 9.5400 9.5400 9.9017 9.9017 k = 0.2194-0.3311-0.6488 ( 5005 PWs) bands (ev): -20.8127 -20.8127 -20.7976 -20.7976 -9.8582 -9.8582 -7.5485 -7.5485 -7.4406 -7.4406 -5.6689 -5.6689 -5.5952 -5.5952 -5.4397 -5.4397 -5.3736 -5.3736 -0.8758 -0.8758 1.6739 1.6739 1.8378 1.8378 1.9197 1.9197 5.8206 5.8206 6.0062 6.0062 6.3047 6.3047 9.0715 9.0715 9.2695 9.2695 9.5232 9.5232 9.9248 9.9248 k = 0.2267-0.3422-0.6704 ( 5001 PWs) bands (ev): -20.8115 -20.8115 -20.7974 -20.7974 -9.8575 -9.8575 -7.5498 -7.5498 -7.4446 -7.4446 -5.6667 -5.6667 -5.6050 -5.6050 -5.4454 -5.4454 -5.3769 -5.3769 -0.8704 -0.8704 1.6674 1.6674 1.8337 1.8337 1.9208 1.9208 5.8223 5.8223 6.0233 6.0233 6.2908 6.2908 9.0785 9.0785 9.3046 9.3046 9.5139 9.5139 9.9450 9.9450 k = 0.2340-0.3532-0.6920 ( 4999 PWs) bands (ev): -20.8104 -20.8104 -20.7974 -20.7974 -9.8569 -9.8569 -7.5509 -7.5509 -7.4484 -7.4484 -5.6643 -5.6643 -5.6139 -5.6139 -5.4511 -5.4511 -5.3802 -5.3802 -0.8656 -0.8656 1.6624 1.6624 1.8290 1.8290 1.9222 1.9222 5.8249 5.8249 6.0394 6.0394 6.2759 6.2759 9.0849 9.0849 9.3354 9.3354 9.5154 9.5154 9.9626 9.9626 k = 0.2413-0.3643-0.7136 ( 4999 PWs) bands (ev): -20.8094 -20.8094 -20.7973 -20.7973 -9.8563 -9.8563 -7.5518 -7.5518 -7.4521 -7.4521 -5.6621 -5.6621 -5.6215 -5.6215 -5.4569 -5.4569 -5.3834 -5.3834 -0.8615 -0.8615 1.6588 1.6588 1.8239 1.8239 1.9237 1.9237 5.8281 5.8281 6.0545 6.0545 6.2602 6.2602 9.0908 9.0908 9.3583 9.3583 9.5314 9.5314 9.9774 9.9774 k = 0.2487-0.3753-0.7353 ( 5001 PWs) bands (ev): -20.8083 -20.8083 -20.7973 -20.7973 -9.8557 -9.8557 -7.5525 -7.5525 -7.4556 -7.4556 -5.6611 -5.6611 -5.6270 -5.6270 -5.4627 -5.4627 -5.3866 -5.3866 -0.8579 -0.8579 1.6568 1.6568 1.8184 1.8184 1.9253 1.9253 5.8321 5.8321 6.0684 6.0684 6.2437 6.2437 9.0961 9.0961 9.3723 9.3723 9.5628 9.5628 9.9889 9.9889 k = 0.2560-0.3863-0.7569 ( 4993 PWs) bands (ev): -20.8074 -20.8074 -20.7974 -20.7974 -9.8552 -9.8552 -7.5532 -7.5532 -7.4589 -7.4589 -5.6621 -5.6621 -5.6293 -5.6293 -5.4685 -5.4685 -5.3896 -5.3896 -0.8550 -0.8550 1.6563 1.6563 1.8125 1.8125 1.9269 1.9269 5.8367 5.8367 6.0807 6.0807 6.2265 6.2265 9.1006 9.1006 9.3804 9.3804 9.6065 9.6065 9.9958 9.9958 k = 0.2633-0.3974-0.7785 ( 4999 PWs) bands (ev): -20.8064 -20.8064 -20.7975 -20.7975 -9.8547 -9.8547 -7.5537 -7.5537 -7.4619 -7.4619 -5.6655 -5.6655 -5.6281 -5.6281 -5.4743 -5.4743 -5.3925 -5.3925 -0.8528 -0.8528 1.6575 1.6575 1.8064 1.8064 1.9286 1.9286 5.8419 5.8419 6.0911 6.0911 6.2093 6.2093 9.1042 9.1042 9.3863 9.3863 9.6588 9.6588 9.9964 9.9964 k = 0.2706-0.4084-0.8001 ( 5005 PWs) bands (ev): -20.8056 -20.8056 -20.7976 -20.7976 -9.8543 -9.8543 -7.5541 -7.5541 -7.4646 -7.4646 -5.6705 -5.6705 -5.6243 -5.6243 -5.4801 -5.4801 -5.3953 -5.3953 -0.8512 -0.8512 1.6601 1.6601 1.7999 1.7999 1.9303 1.9303 5.8477 5.8477 6.0987 6.0987 6.1927 6.1927 9.1066 9.1066 9.3926 9.3926 9.7168 9.7168 9.9887 9.9887 k = 0.2779-0.4195-0.8218 ( 5006 PWs) bands (ev): -20.8047 -20.8047 -20.7978 -20.7978 -9.8540 -9.8540 -7.5544 -7.5544 -7.4670 -7.4670 -5.6760 -5.6760 -5.6190 -5.6190 -5.4859 -5.4859 -5.3980 -5.3980 -0.8502 -0.8502 1.6641 1.6641 1.7933 1.7933 1.9319 1.9319 5.8541 5.8541 6.1018 6.1018 6.1786 6.1786 9.1073 9.1073 9.4006 9.4006 9.7792 9.7792 9.9704 9.9704 k = 0.2852-0.4305-0.8434 ( 5004 PWs) bands (ev): -20.8040 -20.8040 -20.7980 -20.7980 -9.8537 -9.8537 -7.5547 -7.5547 -7.4691 -7.4691 -5.6814 -5.6814 -5.6127 -5.6127 -5.4915 -5.4915 -5.4005 -5.4005 -0.8497 -0.8497 1.6695 1.6695 1.7864 1.7864 1.9336 1.9336 5.8612 5.8612 6.0981 6.0981 6.1695 6.1695 9.1055 9.1055 9.4110 9.4110 9.8440 9.8440 9.9409 9.9409 k = 0.2925-0.4415-0.8650 ( 5004 PWs) bands (ev): -20.8032 -20.8032 -20.7982 -20.7982 -9.8534 -9.8534 -7.5549 -7.5549 -7.4708 -7.4708 -5.6866 -5.6866 -5.6059 -5.6059 -5.4970 -5.4970 -5.4029 -5.4029 -0.8498 -0.8498 1.6759 1.6759 1.7795 1.7795 1.9351 1.9351 5.8690 5.8690 6.0866 6.0866 6.1666 6.1666 9.1003 9.1003 9.4242 9.4242 9.8846 9.8846 9.9266 9.9266 k = 0.2998-0.4526-0.8866 ( 4996 PWs) bands (ev): -20.8026 -20.8026 -20.7985 -20.7985 -9.8532 -9.8532 -7.5551 -7.5551 -7.4722 -7.4722 -5.6912 -5.6912 -5.5988 -5.5988 -5.5023 -5.5023 -5.4052 -5.4052 -0.8502 -0.8502 1.6833 1.6833 1.7725 1.7725 1.9366 1.9366 5.8775 5.8775 6.0692 6.0692 6.1681 6.1681 9.0901 9.0901 9.4404 9.4404 9.8392 9.8392 9.9917 9.9917 k = 0.3072-0.4636-0.9083 ( 5000 PWs) bands (ev): -20.8020 -20.8020 -20.7988 -20.7988 -9.8531 -9.8531 -7.5553 -7.5553 -7.4732 -7.4732 -5.6952 -5.6952 -5.5916 -5.5916 -5.5070 -5.5070 -5.4074 -5.4074 -0.8511 -0.8511 1.6912 1.6912 1.7657 1.7657 1.9379 1.9379 5.8868 5.8868 6.0487 6.0487 6.1715 6.1715 9.0728 9.0728 9.4597 9.4597 9.7827 9.7827 10.0660 10.0660 k = 0.3145-0.4746-0.9299 ( 5004 PWs) bands (ev): -20.8014 -20.8014 -20.7992 -20.7992 -9.8530 -9.8530 -7.5555 -7.5555 -7.4739 -7.4739 -5.6987 -5.6987 -5.5849 -5.5849 -5.5111 -5.5111 -5.4094 -5.4094 -0.8522 -0.8522 1.6990 1.6990 1.7596 1.7596 1.9391 1.9391 5.8969 5.8969 6.0267 6.0267 6.1755 6.1755 9.0460 9.0460 9.4820 9.4820 9.7269 9.7269 10.1433 10.1433 k = 0.3218-0.4857-0.9515 ( 5010 PWs) bands (ev): -20.8009 -20.8009 -20.7995 -20.7995 -9.8530 -9.8530 -7.5557 -7.5557 -7.4743 -7.4743 -5.7015 -5.7015 -5.5789 -5.5789 -5.5140 -5.5140 -5.4113 -5.4113 -0.8535 -0.8535 1.7059 1.7059 1.7548 1.7548 1.9401 1.9401 5.9077 5.9077 6.0043 6.0043 6.1796 6.1796 9.0073 9.0073 9.5074 9.5074 9.6779 9.6779 10.2230 10.2230 k = 0.3291-0.4967-0.9731 ( 5002 PWs) bands (ev): -20.8004 -20.8004 -20.7999 -20.7999 -9.8530 -9.8530 -7.5558 -7.5558 -7.4744 -7.4744 -5.7036 -5.7036 -5.5743 -5.5743 -5.5153 -5.5153 -5.4132 -5.4132 -0.8550 -0.8550 1.7099 1.7099 1.7531 1.7531 1.9409 1.9409 5.9187 5.9187 5.9826 5.9826 6.1835 6.1835 8.9553 8.9553 9.5356 9.5356 9.6400 9.6400 10.3048 10.3048 k = 0.3364-0.5078-0.9948 ( 5002 PWs) bands (ev): -20.8003 -20.8003 -20.8000 -20.8000 -9.8531 -9.8531 -7.5560 -7.5560 -7.4742 -7.4742 -5.7051 -5.7051 -5.5717 -5.5717 -5.5145 -5.5145 -5.4149 -5.4149 -0.8566 -0.8566 1.7096 1.7096 1.7559 1.7559 1.9416 1.9416 5.9266 5.9266 5.9652 5.9652 6.1870 6.1870 8.8902 8.8902 9.5659 9.5659 9.6157 9.6157 10.3885 10.3885 k = 0.3437-0.5188-1.0164 ( 4996 PWs) bands (ev): -20.8008 -20.8008 -20.7996 -20.7996 -9.8532 -9.8532 -7.5561 -7.5561 -7.4738 -7.4738 -5.7059 -5.7059 -5.5713 -5.5713 -5.5113 -5.5113 -5.4165 -5.4165 -0.8581 -0.8581 1.7053 1.7053 1.7625 1.7625 1.9421 1.9421 5.9207 5.9207 5.9634 5.9634 6.1902 6.1902 8.8141 8.8141 9.5912 9.5912 9.6116 9.6116 10.4739 10.4739 k = 0.6563-0.3682-0.9242 ( 4996 PWs) bands (ev): -20.8008 -20.8008 -20.7996 -20.7996 -9.8532 -9.8532 -7.5561 -7.5561 -7.4738 -7.4738 -5.7059 -5.7059 -5.5713 -5.5713 -5.5113 -5.5113 -5.4165 -5.4165 -0.8581 -0.8581 1.7053 1.7053 1.7625 1.7625 1.9421 1.9421 5.9207 5.9207 5.9634 5.9634 6.1902 6.1902 8.8141 8.8141 9.5912 9.5912 9.6116 9.6116 10.4739 10.4739 k = 0.6492-0.3446-0.9242 ( 5004 PWs) bands (ev): -20.8012 -20.8012 -20.7993 -20.7993 -9.8534 -9.8534 -7.5562 -7.5562 -7.4731 -7.4731 -5.7061 -5.7061 -5.5727 -5.5727 -5.5064 -5.5064 -5.4179 -5.4179 -0.8596 -0.8596 1.6990 1.6990 1.7709 1.7709 1.9423 1.9423 5.9033 5.9033 5.9752 5.9752 6.1931 6.1931 8.7325 8.7325 9.5952 9.5952 9.6407 9.6407 10.5581 10.5581 k = 0.6421-0.3210-0.9242 ( 5002 PWs) bands (ev): -20.8016 -20.8016 -20.7990 -20.7990 -9.8536 -9.8536 -7.5563 -7.5563 -7.4723 -7.4723 -5.7058 -5.7058 -5.5753 -5.5753 -5.5004 -5.5004 -5.4191 -5.4191 -0.8610 -0.8610 1.6914 1.6914 1.7802 1.7802 1.9424 1.9424 5.8834 5.8834 5.9917 5.9917 6.1957 6.1957 8.6457 8.6457 9.6016 9.6016 9.6779 9.6779 10.6434 10.6434 k = 0.6350-0.2974-0.9242 ( 5000 PWs) bands (ev): -20.8021 -20.8021 -20.7988 -20.7988 -9.8539 -9.8539 -7.5563 -7.5563 -7.4713 -7.4713 -5.7049 -5.7049 -5.5786 -5.5786 -5.4939 -5.4939 -5.4200 -5.4200 -0.8622 -0.8622 1.6832 1.6832 1.7895 1.7895 1.9423 1.9423 5.8636 5.8636 6.0104 6.0104 6.1981 6.1981 8.5562 8.5562 9.6138 9.6138 9.7179 9.7179 10.7293 10.7293 k = 0.6279-0.2739-0.9242 ( 4996 PWs) bands (ev): -20.8026 -20.8026 -20.7985 -20.7985 -9.8541 -9.8541 -7.5562 -7.5562 -7.4703 -7.4703 -5.7035 -5.7035 -5.5824 -5.5824 -5.4874 -5.4874 -5.4204 -5.4204 -0.8632 -0.8632 1.6746 1.6746 1.7987 1.7987 1.9421 1.9421 5.8443 5.8443 6.0311 6.0311 6.2004 6.2004 8.4657 8.4657 9.6308 9.6308 9.7600 9.7600 10.8152 10.8152 k = 0.6208-0.2503-0.9242 ( 4996 PWs) bands (ev): -20.8030 -20.8030 -20.7984 -20.7984 -9.8544 -9.8544 -7.5562 -7.5562 -7.4691 -7.4691 -5.7017 -5.7017 -5.5862 -5.5862 -5.4814 -5.4814 -5.4202 -5.4202 -0.8640 -0.8640 1.6658 1.6658 1.8074 1.8074 1.9417 1.9417 5.8259 5.8259 6.0533 6.0533 6.2027 6.2027 8.3754 8.3754 9.6517 9.6517 9.8038 9.8038 10.9001 10.9001 k = 0.6137-0.2267-0.9242 ( 5000 PWs) bands (ev): -20.8035 -20.8035 -20.7982 -20.7982 -9.8548 -9.8548 -7.5560 -7.5560 -7.4678 -7.4678 -5.6995 -5.6995 -5.5901 -5.5901 -5.4763 -5.4763 -5.4191 -5.4191 -0.8646 -0.8646 1.6568 1.6568 1.8156 1.8156 1.9413 1.9413 5.8086 5.8086 6.0769 6.0769 6.2051 6.2051 8.2864 8.2864 9.6754 9.6754 9.8491 9.8491 10.9819 10.9819 k = 0.6065-0.2031-0.9242 ( 4990 PWs) bands (ev): -20.8039 -20.8039 -20.7981 -20.7981 -9.8551 -9.8551 -7.5559 -7.5559 -7.4665 -7.4665 -5.6970 -5.6970 -5.5937 -5.5937 -5.4726 -5.4726 -5.4169 -5.4169 -0.8650 -0.8650 1.6479 1.6479 1.8230 1.8230 1.9408 1.9408 5.7925 5.7925 6.1016 6.1016 6.2079 6.2079 8.1994 8.1994 9.7012 9.7012 9.8955 9.8955 11.0555 11.0555 k = 0.5994-0.1795-0.9242 ( 4978 PWs) bands (ev): -20.8043 -20.8043 -20.7980 -20.7980 -9.8555 -9.8555 -7.5557 -7.5557 -7.4652 -7.4652 -5.6943 -5.6943 -5.5970 -5.5970 -5.4703 -5.4703 -5.4135 -5.4135 -0.8652 -0.8652 1.6390 1.6390 1.8296 1.8296 1.9403 1.9403 5.7776 5.7776 6.1268 6.1268 6.2115 6.2115 8.1151 8.1151 9.7284 9.7284 9.9428 9.9428 11.1047 11.1047 k = 0.5923-0.1560-0.9242 ( 4990 PWs) bands (ev): -20.8048 -20.8048 -20.7979 -20.7979 -9.8559 -9.8559 -7.5554 -7.5554 -7.4639 -7.4639 -5.6915 -5.6915 -5.6000 -5.6000 -5.4696 -5.4696 -5.4091 -5.4091 -0.8651 -0.8651 1.6303 1.6303 1.8354 1.8354 1.9399 1.9399 5.7639 5.7639 6.1514 6.1514 6.2169 6.2169 8.0338 8.0338 9.7563 9.7563 9.9906 9.9906 11.1180 11.1180 k = 0.5852-0.1324-0.9242 ( 4988 PWs) bands (ev): -20.8052 -20.8052 -20.7978 -20.7978 -9.8562 -9.8562 -7.5551 -7.5551 -7.4626 -7.4626 -5.6886 -5.6886 -5.6025 -5.6025 -5.4701 -5.4701 -5.4039 -5.4039 -0.8649 -0.8649 1.6218 1.6218 1.8403 1.8403 1.9394 1.9394 5.7515 5.7515 6.1726 6.1726 6.2267 6.2267 7.9561 7.9561 9.7841 9.7841 10.0386 10.0386 11.1178 11.1178 k = 0.5781-0.1088-0.9242 ( 4994 PWs) bands (ev): -20.8056 -20.8056 -20.7978 -20.7978 -9.8566 -9.8566 -7.5549 -7.5549 -7.4614 -7.4614 -5.6858 -5.6858 -5.6044 -5.6044 -5.4716 -5.4716 -5.3983 -5.3983 -0.8645 -0.8645 1.6136 1.6136 1.8444 1.8444 1.9390 1.9390 5.7403 5.7403 6.1871 6.1871 6.2440 6.2440 7.8821 7.8821 9.8111 9.8111 10.0864 10.0864 11.1119 11.1119 k = 0.5710-0.0852-0.9242 ( 4994 PWs) bands (ev): -20.8059 -20.8059 -20.7977 -20.7977 -9.8570 -9.8570 -7.5546 -7.5546 -7.4602 -7.4602 -5.6832 -5.6832 -5.6056 -5.6056 -5.4737 -5.4737 -5.3925 -5.3925 -0.8639 -0.8639 1.6058 1.6058 1.8478 1.8478 1.9387 1.9387 5.7304 5.7304 6.1952 6.1952 6.2681 6.2681 7.8123 7.8123 9.8367 9.8367 10.1336 10.1336 11.1029 11.1029 k = 0.5639-0.0616-0.9242 ( 4990 PWs) bands (ev): -20.8063 -20.8063 -20.7977 -20.7977 -9.8573 -9.8573 -7.5543 -7.5543 -7.4590 -7.4590 -5.6808 -5.6808 -5.6062 -5.6062 -5.4764 -5.4764 -5.3869 -5.3869 -0.8633 -0.8633 1.5984 1.5984 1.8504 1.8504 1.9385 1.9385 5.7216 5.7216 6.1997 6.1997 6.2958 6.2958 7.7469 7.7469 9.8602 9.8602 10.1799 10.1799 11.0923 11.0923 k = 0.5568-0.0380-0.9242 ( 4998 PWs) bands (ev): -20.8066 -20.8066 -20.7977 -20.7977 -9.8576 -9.8576 -7.5540 -7.5540 -7.4580 -7.4580 -5.6789 -5.6789 -5.6062 -5.6062 -5.4795 -5.4795 -5.3815 -5.3815 -0.8625 -0.8625 1.5915 1.5915 1.8524 1.8524 1.9383 1.9383 5.7139 5.7139 6.2027 6.2027 6.3246 6.3246 7.6863 7.6863 9.8811 9.8811 10.2247 10.2247 11.0805 11.0805 k = 0.5497-0.0145-0.9242 ( 4994 PWs) bands (ev): -20.8068 -20.8068 -20.7977 -20.7977 -9.8579 -9.8579 -7.5537 -7.5537 -7.4570 -7.4570 -5.6773 -5.6773 -5.6055 -5.6055 -5.4827 -5.4827 -5.3765 -5.3765 -0.8618 -0.8618 1.5853 1.5853 1.8539 1.8539 1.9382 1.9382 5.7074 5.7074 6.2048 6.2048 6.3533 6.3533 7.6308 7.6308 9.8990 9.8990 10.2677 10.2677 11.0671 11.0671 k = 0.5426 0.0091-0.9242 ( 4992 PWs) bands (ev): -20.8071 -20.8071 -20.7977 -20.7977 -9.8582 -9.8582 -7.5534 -7.5534 -7.4562 -7.4562 -5.6761 -5.6761 -5.6043 -5.6043 -5.4859 -5.4859 -5.3720 -5.3720 -0.8610 -0.8610 1.5797 1.5797 1.8550 1.8550 1.9381 1.9381 5.7018 5.7018 6.2065 6.2065 6.3808 6.3808 7.5809 7.5809 9.9137 9.9137 10.3083 10.3083 11.0522 11.0522 k = 0.5355 0.0327-0.9242 ( 4992 PWs) bands (ev): -20.8073 -20.8073 -20.7977 -20.7977 -9.8585 -9.8585 -7.5532 -7.5532 -7.4554 -7.4554 -5.6752 -5.6752 -5.6027 -5.6027 -5.4891 -5.4891 -5.3681 -5.3681 -0.8603 -0.8603 1.5748 1.5748 1.8557 1.8557 1.9380 1.9380 5.6973 5.6973 6.2078 6.2078 6.4063 6.4063 7.5370 7.5370 9.9253 9.9253 10.3457 10.3457 11.0359 11.0359 k = 0.5284 0.0563-0.9242 ( 4984 PWs) bands (ev): -20.8075 -20.8075 -20.7977 -20.7977 -9.8587 -9.8587 -7.5530 -7.5530 -7.4548 -7.4548 -5.6746 -5.6746 -5.6010 -5.6010 -5.4919 -5.4919 -5.3648 -5.3648 -0.8597 -0.8597 1.5707 1.5707 1.8562 1.8562 1.9379 1.9379 5.6936 5.6936 6.2088 6.2088 6.4288 6.4288 7.4998 7.4998 9.9339 9.9339 10.3792 10.3792 11.0189 11.0189 k = 0.5213 0.0799-0.9242 ( 4988 PWs) bands (ev): -20.8076 -20.8076 -20.7977 -20.7977 -9.8588 -9.8588 -7.5528 -7.5528 -7.4543 -7.4543 -5.6743 -5.6743 -5.5994 -5.5994 -5.4944 -5.4944 -5.3622 -5.3622 -0.8592 -0.8592 1.5675 1.5675 1.8565 1.8565 1.9379 1.9379 5.6908 5.6908 6.2096 6.2096 6.4476 6.4476 7.4700 7.4700 9.9400 9.9400 10.4074 10.4074 11.0026 11.0026 k = 0.5142 0.1034-0.9242 ( 4994 PWs) bands (ev): -20.8077 -20.8077 -20.7977 -20.7977 -9.8589 -9.8589 -7.5527 -7.5527 -7.4540 -7.4540 -5.6740 -5.6740 -5.5981 -5.5981 -5.4963 -5.4963 -5.3603 -5.3603 -0.8588 -0.8588 1.5652 1.5652 1.8566 1.8566 1.9379 1.9379 5.6888 5.6888 6.2101 6.2101 6.4618 6.4618 7.4480 7.4480 9.9439 9.9439 10.4292 10.4292 10.9887 10.9887 k = 0.5071 0.1270-0.9242 ( 4994 PWs) bands (ev): -20.8078 -20.8078 -20.7977 -20.7977 -9.8590 -9.8590 -7.5526 -7.5526 -7.4538 -7.4538 -5.6739 -5.6739 -5.5972 -5.5972 -5.4975 -5.4975 -5.3592 -5.3592 -0.8586 -0.8586 1.5638 1.5638 1.8567 1.8567 1.9379 1.9379 5.6877 5.6877 6.2105 6.2105 6.4706 6.4706 7.4346 7.4346 9.9461 9.9461 10.4430 10.4430 10.9793 10.9793 k = 0.5000 0.1506-0.9242 ( 4990 PWs) bands (ev): -20.8078 -20.8078 -20.7977 -20.7977 -9.8590 -9.8590 -7.5526 -7.5526 -7.4537 -7.4537 -5.6739 -5.6739 -5.5968 -5.5968 -5.4979 -5.4979 -5.3588 -5.3588 -0.8585 -0.8585 1.5633 1.5633 1.8568 1.8568 1.9379 1.9379 5.6873 5.6873 6.2106 6.2106 6.4736 6.4736 7.4300 7.4300 9.9468 9.9468 10.4477 10.4477 10.9760 10.9760 k = 0.5000 0.1506-0.9242 ( 4990 PWs) bands (ev): -20.8078 -20.8078 -20.7977 -20.7977 -9.8590 -9.8590 -7.5526 -7.5526 -7.4537 -7.4537 -5.6739 -5.6739 -5.5968 -5.5968 -5.4979 -5.4979 -5.3588 -5.3588 -0.8585 -0.8585 1.5633 1.5633 1.8568 1.8568 1.9379 1.9379 5.6873 5.6873 6.2106 6.2106 6.4736 6.4736 7.4300 7.4300 9.9468 9.9468 10.4477 10.4477 10.9760 10.9760 k = 0.5195 0.1565-0.9126 ( 4994 PWs) bands (ev): -20.8078 -20.8078 -20.7977 -20.7977 -9.8590 -9.8590 -7.5525 -7.5525 -7.4538 -7.4538 -5.6741 -5.6741 -5.5966 -5.5966 -5.4976 -5.4976 -5.3591 -5.3591 -0.8587 -0.8587 1.5637 1.5637 1.8568 1.8568 1.9380 1.9380 5.6868 5.6868 6.2101 6.2101 6.4734 6.4734 7.4320 7.4320 9.9449 9.9449 10.4439 10.4439 10.9764 10.9764 k = 0.5391 0.1624-0.9011 ( 4987 PWs) bands (ev): -20.8077 -20.8077 -20.7978 -20.7978 -9.8590 -9.8590 -7.5522 -7.5522 -7.4540 -7.4540 -5.6745 -5.6745 -5.5960 -5.5960 -5.4967 -5.4967 -5.3601 -5.3601 -0.8592 -0.8592 1.5648 1.5648 1.8571 1.8571 1.9384 1.9384 5.6854 5.6854 6.2087 6.2087 6.4731 6.4731 7.4380 7.4380 9.9394 9.9394 10.4325 10.4325 10.9776 10.9776 k = 0.5586 0.1683-0.8896 ( 4985 PWs) bands (ev): -20.8077 -20.8077 -20.7979 -20.7979 -9.8590 -9.8590 -7.5518 -7.5518 -7.4544 -7.4544 -5.6752 -5.6752 -5.5949 -5.5949 -5.4952 -5.4952 -5.3617 -5.3617 -0.8600 -0.8600 1.5667 1.5667 1.8575 1.8575 1.9391 1.9391 5.6830 5.6830 6.2064 6.2064 6.4725 6.4725 7.4479 7.4479 9.9301 9.9301 10.4143 10.4143 10.9796 10.9796 k = 0.5781 0.1741-0.8781 ( 4976 PWs) bands (ev): -20.8076 -20.8076 -20.7980 -20.7980 -9.8590 -9.8590 -7.5512 -7.5512 -7.4548 -7.4548 -5.6762 -5.6762 -5.5933 -5.5933 -5.4932 -5.4932 -5.3639 -5.3639 -0.8612 -0.8612 1.5692 1.5692 1.8581 1.8581 1.9399 1.9399 5.6798 5.6798 6.2032 6.2032 6.4717 6.4717 7.4616 7.4616 9.9171 9.9171 10.3903 10.3903 10.9824 10.9824 k = 0.5977 0.1800-0.8665 ( 4976 PWs) bands (ev): -20.8074 -20.8074 -20.7982 -20.7982 -9.8589 -9.8589 -7.5504 -7.5504 -7.4554 -7.4554 -5.6774 -5.6774 -5.5913 -5.5913 -5.4907 -5.4907 -5.3667 -5.3667 -0.8626 -0.8626 1.5723 1.5723 1.8588 1.8588 1.9411 1.9411 5.6759 5.6759 6.1993 6.1993 6.4707 6.4707 7.4792 7.4792 9.9005 9.9005 10.3616 10.3616 10.9861 10.9861 k = 0.6172 0.1859-0.8550 ( 4976 PWs) bands (ev): -20.8073 -20.8073 -20.7984 -20.7984 -9.8589 -9.8589 -7.5496 -7.5496 -7.4561 -7.4561 -5.6788 -5.6788 -5.5887 -5.5887 -5.4878 -5.4878 -5.3701 -5.3701 -0.8643 -0.8643 1.5760 1.5760 1.8596 1.8596 1.9423 1.9423 5.6713 5.6713 6.1947 6.1947 6.4694 6.4694 7.5005 7.5005 9.8801 9.8801 10.3297 10.3297 10.9905 10.9905 k = 0.6367 0.1918-0.8435 ( 4977 PWs) bands (ev): -20.8071 -20.8071 -20.7987 -20.7987 -9.8588 -9.8588 -7.5486 -7.5486 -7.4569 -7.4569 -5.6804 -5.6804 -5.5857 -5.5857 -5.4846 -5.4846 -5.3740 -5.3740 -0.8662 -0.8662 1.5802 1.5802 1.8605 1.8605 1.9438 1.9438 5.6661 5.6661 6.1895 6.1895 6.4679 6.4679 7.5253 7.5253 9.8559 9.8559 10.2958 10.2958 10.9947 10.9947 k = 0.6563 0.1977-0.8319 ( 4987 PWs) bands (ev): -20.8069 -20.8069 -20.7990 -20.7990 -9.8588 -9.8588 -7.5474 -7.5474 -7.4578 -7.4578 -5.6822 -5.6822 -5.5823 -5.5823 -5.4811 -5.4811 -5.3784 -5.3784 -0.8683 -0.8683 1.5848 1.5848 1.8615 1.8615 1.9454 1.9454 5.6606 5.6606 6.1838 6.1838 6.4663 6.4663 7.5537 7.5537 9.8276 9.8276 10.2613 10.2613 10.9595 10.9595 k = 0.6563 0.1977-0.8319 ( 4987 PWs) bands (ev): -20.8069 -20.8069 -20.7990 -20.7990 -9.8588 -9.8588 -7.5474 -7.5474 -7.4578 -7.4578 -5.6822 -5.6822 -5.5823 -5.5823 -5.4811 -5.4811 -5.3784 -5.3784 -0.8683 -0.8683 1.5848 1.5848 1.8615 1.8615 1.9454 1.9454 5.6606 5.6606 6.1838 6.1838 6.4663 6.4663 7.5537 7.5537 9.8276 9.8276 10.2613 10.2613 10.9595 10.9595 k = 0.6520 0.1964-0.8070 ( 4984 PWs) bands (ev): -20.8069 -20.8069 -20.7994 -20.7994 -9.8590 -9.8590 -7.5458 -7.5458 -7.4577 -7.4577 -5.6821 -5.6821 -5.5761 -5.5761 -5.4814 -5.4814 -5.3797 -5.3797 -0.8696 -0.8696 1.5890 1.5890 1.8616 1.8616 1.9438 1.9438 5.6677 5.6677 6.1816 6.1816 6.4692 6.4692 7.5469 7.5469 9.8195 9.8195 10.2073 10.2073 10.9541 10.9541 k = 0.6478 0.1951-0.7820 ( 4985 PWs) bands (ev): -20.8070 -20.8070 -20.7998 -20.7998 -9.8593 -9.8593 -7.5440 -7.5440 -7.4572 -7.4572 -5.6818 -5.6818 -5.5693 -5.5693 -5.4812 -5.4812 -5.3809 -5.3809 -0.8713 -0.8713 1.5943 1.5943 1.8616 1.8616 1.9420 1.9420 5.6760 5.6760 6.1776 6.1776 6.4718 6.4718 7.5441 7.5441 9.8030 9.8030 10.1501 10.1501 10.9304 10.9304 k = 0.6436 0.1939-0.7570 ( 4987 PWs) bands (ev): -20.8072 -20.8072 -20.8002 -20.8002 -9.8596 -9.8596 -7.5421 -7.5421 -7.4564 -7.4564 -5.6811 -5.6811 -5.5619 -5.5619 -5.4805 -5.4805 -5.3819 -5.3819 -0.8734 -0.8734 1.6007 1.6007 1.8616 1.8616 1.9400 1.9400 5.6854 5.6854 6.1716 6.1716 6.4739 6.4739 7.5454 7.5454 9.7788 9.7788 10.0904 10.0904 10.8950 10.8950 k = 0.6394 0.1926-0.7320 ( 4984 PWs) bands (ev): -20.8075 -20.8075 -20.8007 -20.8007 -9.8600 -9.8600 -7.5400 -7.5400 -7.4552 -7.4552 -5.6801 -5.6801 -5.5540 -5.5540 -5.4794 -5.4794 -5.3828 -5.3828 -0.8758 -0.8758 1.6080 1.6080 1.8615 1.8615 1.9378 1.9378 5.6961 5.6961 6.1638 6.1638 6.4755 6.4755 7.5508 7.5508 9.7481 9.7481 10.0287 10.0287 10.8574 10.8574 k = 0.6352 0.1913-0.7071 ( 4991 PWs) bands (ev): -20.8079 -20.8079 -20.8012 -20.8012 -9.8604 -9.8604 -7.5379 -7.5379 -7.4536 -7.4536 -5.6787 -5.6787 -5.5457 -5.5457 -5.4777 -5.4777 -5.3835 -5.3835 -0.8785 -0.8785 1.6162 1.6162 1.8613 1.8613 1.9355 1.9355 5.7081 5.7081 6.1540 6.1540 6.4767 6.4767 7.5604 7.5604 9.7124 9.7124 9.9654 9.9654 10.8173 10.8173 k = 0.6309 0.1900-0.6821 ( 4979 PWs) bands (ev): -20.8083 -20.8083 -20.8017 -20.8017 -9.8609 -9.8609 -7.5357 -7.5357 -7.4516 -7.4516 -5.6770 -5.6770 -5.5372 -5.5372 -5.4756 -5.4756 -5.3839 -5.3839 -0.8815 -0.8815 1.6251 1.6251 1.8609 1.8609 1.9332 1.9332 5.7216 5.7216 6.1423 6.1423 6.4774 6.4774 7.5741 7.5741 9.6732 9.6732 9.9010 9.9010 10.7733 10.7733 k = 0.6267 0.1888-0.6571 ( 4981 PWs) bands (ev): -20.8089 -20.8089 -20.8022 -20.8022 -9.8614 -9.8614 -7.5333 -7.5333 -7.4493 -7.4493 -5.6748 -5.6748 -5.5285 -5.5285 -5.4730 -5.4730 -5.3841 -5.3841 -0.8848 -0.8848 1.6347 1.6347 1.8602 1.8602 1.9309 1.9309 5.7365 5.7365 6.1288 6.1288 6.4775 6.4775 7.5919 7.5919 9.6320 9.6320 9.8360 9.8360 10.7239 10.7239 k = 0.6225 0.1875-0.6321 ( 4983 PWs) bands (ev): -20.8095 -20.8095 -20.8028 -20.8028 -9.8620 -9.8620 -7.5310 -7.5310 -7.4467 -7.4467 -5.6723 -5.6723 -5.5197 -5.5197 -5.4700 -5.4700 -5.3839 -5.3839 -0.8882 -0.8882 1.6447 1.6447 1.8591 1.8591 1.9289 1.9289 5.7528 5.7528 6.1134 6.1134 6.4771 6.4771 7.6138 7.6138 9.5901 9.5901 9.7708 9.7708 10.6682 10.6682 k = 0.6183 0.1862-0.6071 ( 4980 PWs) bands (ev): -20.8102 -20.8102 -20.8034 -20.8034 -9.8626 -9.8626 -7.5285 -7.5285 -7.4437 -7.4437 -5.6694 -5.6694 -5.5108 -5.5108 -5.4665 -5.4665 -5.3835 -5.3835 -0.8919 -0.8919 1.6552 1.6552 1.8577 1.8577 1.9271 1.9271 5.7703 5.7703 6.0966 6.0966 6.4762 6.4762 7.6396 7.6396 9.5486 9.5486 9.7061 9.7061 10.6069 10.6069 k = 0.6140 0.1850-0.5822 ( 4978 PWs) bands (ev): -20.8109 -20.8109 -20.8040 -20.8040 -9.8632 -9.8632 -7.5260 -7.5260 -7.4405 -7.4405 -5.6663 -5.6663 -5.5019 -5.5019 -5.4626 -5.4626 -5.3827 -5.3827 -0.8957 -0.8957 1.6660 1.6660 1.8558 1.8558 1.9257 1.9257 5.7885 5.7885 6.0784 6.0784 6.4747 6.4747 7.6693 7.6693 9.5083 9.5083 9.6424 9.6424 10.5419 10.5419 k = 0.6098 0.1837-0.5572 ( 4975 PWs) bands (ev): -20.8117 -20.8117 -20.8046 -20.8046 -9.8639 -9.8639 -7.5235 -7.5235 -7.4369 -7.4369 -5.6628 -5.6628 -5.4931 -5.4931 -5.4584 -5.4584 -5.3815 -5.3815 -0.8998 -0.8998 1.6769 1.6769 1.8536 1.8536 1.9248 1.9248 5.8070 5.8070 6.0597 6.0597 6.4726 6.4726 7.7028 7.7028 9.4692 9.4692 9.5810 9.5810 10.4751 10.4751 k = 0.6056 0.1824-0.5322 ( 4983 PWs) bands (ev): -20.8125 -20.8125 -20.8053 -20.8053 -9.8646 -9.8646 -7.5210 -7.5210 -7.4332 -7.4332 -5.6592 -5.6592 -5.4843 -5.4843 -5.4537 -5.4537 -5.3799 -5.3799 -0.9041 -0.9041 1.6880 1.6880 1.8512 1.8512 1.9243 1.9243 5.8245 5.8245 6.0415 6.0415 6.4700 6.4700 7.7398 7.7398 9.4306 9.4306 9.5239 9.5239 10.4082 10.4082 k = 0.6014 0.1811-0.5072 ( 4981 PWs) bands (ev): -20.8134 -20.8134 -20.8059 -20.8059 -9.8653 -9.8653 -7.5185 -7.5185 -7.4292 -7.4292 -5.6554 -5.6554 -5.4757 -5.4757 -5.4488 -5.4488 -5.3779 -5.3779 -0.9086 -0.9086 1.6990 1.6990 1.8486 1.8486 1.9244 1.9244 5.8389 5.8389 6.0258 6.0258 6.4669 6.4669 7.7802 7.7802 9.3899 9.3899 9.4744 9.4744 10.3422 10.3422 k = 0.5971 0.1799-0.4823 ( 4985 PWs) bands (ev): -20.8143 -20.8143 -20.8066 -20.8066 -9.8660 -9.8660 -7.5159 -7.5159 -7.4250 -7.4250 -5.6515 -5.6515 -5.4672 -5.4672 -5.4436 -5.4436 -5.3755 -5.3755 -0.9134 -0.9134 1.7099 1.7099 1.8461 1.8461 1.9248 1.9248 5.8467 5.8467 6.0160 6.0160 6.4632 6.4632 7.8237 7.8237 9.3443 9.3443 9.4362 9.4362 10.2781 10.2781 k = 0.5929 0.1786-0.4573 ( 4983 PWs) bands (ev): -20.8152 -20.8152 -20.8073 -20.8073 -9.8668 -9.8668 -7.5134 -7.5134 -7.4207 -7.4207 -5.6476 -5.6476 -5.4588 -5.4588 -5.4381 -5.4381 -5.3727 -5.3727 -0.9185 -0.9185 1.7205 1.7205 1.8438 1.8438 1.9257 1.9257 5.8444 5.8444 6.0157 6.0157 6.4589 6.4589 7.8701 7.8701 9.2942 9.2942 9.4097 9.4097 10.2164 10.2164 k = 0.5887 0.1773-0.4323 ( 4989 PWs) bands (ev): -20.8162 -20.8162 -20.8080 -20.8080 -9.8675 -9.8675 -7.5109 -7.5109 -7.4163 -7.4163 -5.6437 -5.6437 -5.4506 -5.4506 -5.4325 -5.4325 -5.3696 -5.3696 -0.9239 -0.9239 1.7307 1.7307 1.8422 1.8422 1.9269 1.9269 5.8307 5.8307 6.0257 6.0257 6.4543 6.4543 7.9192 7.9192 9.2425 9.2425 9.3927 9.3927 10.1577 10.1577 k = 0.5845 0.1761-0.4073 ( 4994 PWs) bands (ev): -20.8171 -20.8171 -20.8087 -20.8087 -9.8683 -9.8683 -7.5085 -7.5085 -7.4117 -7.4117 -5.6399 -5.6399 -5.4425 -5.4425 -5.4266 -5.4266 -5.3661 -5.3661 -0.9295 -0.9295 1.7403 1.7403 1.8413 1.8413 1.9284 1.9284 5.8082 5.8082 6.0437 6.0437 6.4491 6.4491 7.9707 7.9707 9.1915 9.1915 9.3834 9.3834 10.1022 10.1022 k = 0.5802 0.1748-0.3824 ( 5001 PWs) bands (ev): -20.8180 -20.8180 -20.8094 -20.8094 -9.8691 -9.8691 -7.5061 -7.5061 -7.4071 -7.4071 -5.6362 -5.6362 -5.4344 -5.4344 -5.4206 -5.4206 -5.3623 -5.3623 -0.9355 -0.9355 1.7491 1.7491 1.8416 1.8416 1.9302 1.9302 5.7798 5.7798 6.0666 6.0666 6.4436 6.4436 8.0241 8.0241 9.1426 9.1426 9.3808 9.3808 10.0503 10.0503 k = 0.5760 0.1735-0.3574 ( 5006 PWs) bands (ev): -20.8190 -20.8190 -20.8101 -20.8101 -9.8699 -9.8699 -7.5038 -7.5038 -7.4025 -7.4025 -5.6327 -5.6327 -5.4266 -5.4266 -5.4145 -5.4145 -5.3584 -5.3584 -0.9417 -0.9417 1.7570 1.7570 1.8431 1.8431 1.9321 1.9321 5.7476 5.7476 6.0919 6.0919 6.4377 6.4377 8.0791 8.0791 9.0968 9.0968 9.3844 9.3844 10.0022 10.0022 k = 0.5718 0.1722-0.3324 ( 5012 PWs) bands (ev): -20.8199 -20.8199 -20.8108 -20.8108 -9.8707 -9.8707 -7.5016 -7.5016 -7.3978 -7.3978 -5.6294 -5.6294 -5.4189 -5.4189 -5.4082 -5.4082 -5.3543 -5.3543 -0.9483 -0.9483 1.7638 1.7638 1.8462 1.8462 1.9342 1.9342 5.7131 5.7131 6.1184 6.1184 6.4315 6.4315 8.1352 8.1352 9.0548 9.0548 9.3939 9.3939 9.9581 9.9581 k = 0.5676 0.1710-0.3074 ( 5014 PWs) bands (ev): -20.8208 -20.8208 -20.8115 -20.8115 -9.8714 -9.8714 -7.4995 -7.4995 -7.3932 -7.3932 -5.6263 -5.6263 -5.4116 -5.4116 -5.4016 -5.4016 -5.3502 -5.3502 -0.9551 -0.9551 1.7695 1.7695 1.8507 1.8507 1.9365 1.9365 5.6771 5.6771 6.1450 6.1450 6.4251 6.4251 8.1918 8.1918 9.0174 9.0174 9.4088 9.4088 9.9180 9.9180 k = 0.5634 0.1697-0.2824 ( 5016 PWs) bands (ev): -20.8217 -20.8217 -20.8122 -20.8122 -9.8722 -9.8722 -7.4974 -7.4974 -7.3886 -7.3886 -5.6235 -5.6235 -5.4046 -5.4046 -5.3947 -5.3947 -5.3461 -5.3461 -0.9621 -0.9621 1.7743 1.7743 1.8566 1.8566 1.9388 1.9388 5.6402 5.6402 6.1710 6.1710 6.4185 6.4185 8.2482 8.2482 8.9853 8.9853 9.4286 9.4286 9.8822 9.8822 k = 0.5591 0.1684-0.2575 ( 5019 PWs) bands (ev): -20.8225 -20.8225 -20.8128 -20.8128 -9.8729 -9.8729 -7.4955 -7.4955 -7.3842 -7.3842 -5.6209 -5.6209 -5.3980 -5.3980 -5.3875 -5.3875 -5.3422 -5.3422 -0.9693 -0.9693 1.7784 1.7784 1.8636 1.8636 1.9412 1.9412 5.6031 5.6031 6.1960 6.1960 6.4118 6.4118 8.3036 8.3036 8.9593 8.9593 9.4528 9.4528 9.8506 9.8506 k = 0.5549 0.1671-0.2325 ( 5018 PWs) bands (ev): -20.8233 -20.8233 -20.8135 -20.8135 -9.8736 -9.8736 -7.4937 -7.4937 -7.3799 -7.3799 -5.6186 -5.6186 -5.3917 -5.3917 -5.3802 -5.3802 -5.3384 -5.3384 -0.9767 -0.9767 1.7820 1.7820 1.8714 1.8714 1.9436 1.9436 5.5662 5.5662 6.2194 6.2194 6.4052 6.4052 8.3567 8.3567 8.9403 8.9403 9.4805 9.4805 9.8234 9.8234 k = 0.5507 0.1659-0.2075 ( 5027 PWs) bands (ev): -20.8241 -20.8241 -20.8141 -20.8141 -9.8743 -9.8743 -7.4920 -7.4920 -7.3757 -7.3757 -5.6166 -5.6166 -5.3858 -5.3858 -5.3728 -5.3728 -5.3349 -5.3349 -0.9840 -0.9840 1.7852 1.7852 1.8796 1.8796 1.9462 1.9462 5.5299 5.5299 6.2411 6.2411 6.3986 6.3986 8.4064 8.4064 8.9293 8.9293 9.5108 9.5108 9.8006 9.8006 k = 0.5465 0.1646-0.1825 ( 5025 PWs) bands (ev): -20.8248 -20.8248 -20.8147 -20.8147 -9.8750 -9.8750 -7.4904 -7.4904 -7.3718 -7.3718 -5.6148 -5.6148 -5.3802 -5.3802 -5.3656 -5.3656 -5.3317 -5.3317 -0.9913 -0.9913 1.7882 1.7882 1.8880 1.8880 1.9487 1.9487 5.4946 5.4946 6.2607 6.2607 6.3923 6.3923 8.4513 8.4513 8.9270 8.9270 9.5424 9.5424 9.7821 9.7821 k = 0.5422 0.1633-0.1576 ( 5027 PWs) bands (ev): -20.8255 -20.8255 -20.8152 -20.8152 -9.8756 -9.8756 -7.4890 -7.4890 -7.3681 -7.3681 -5.6132 -5.6132 -5.3749 -5.3749 -5.3585 -5.3585 -5.3287 -5.3287 -0.9984 -0.9984 1.7911 1.7911 1.8963 1.8963 1.9514 1.9514 5.4608 5.4608 6.2781 6.2781 6.3862 6.3862 8.4901 8.4901 8.9341 8.9341 9.5741 9.5741 9.7680 9.7680 k = 0.5380 0.1621-0.1326 ( 5021 PWs) bands (ev): -20.8261 -20.8261 -20.8157 -20.8157 -9.8761 -9.8761 -7.4877 -7.4877 -7.3646 -7.3646 -5.6119 -5.6119 -5.3698 -5.3698 -5.3518 -5.3518 -5.3262 -5.3262 -1.0053 -1.0053 1.7938 1.7938 1.9043 1.9043 1.9541 1.9541 5.4288 5.4288 6.2933 6.2933 6.3805 6.3805 8.5222 8.5222 8.9503 8.9503 9.6043 9.6043 9.7582 9.7582 k = 0.5338 0.1608-0.1076 ( 5015 PWs) bands (ev): -20.8267 -20.8267 -20.8161 -20.8161 -9.8766 -9.8766 -7.4865 -7.4865 -7.3615 -7.3615 -5.6107 -5.6107 -5.3651 -5.3651 -5.3455 -5.3455 -5.3240 -5.3240 -1.0118 -1.0118 1.7965 1.7965 1.9118 1.9118 1.9570 1.9570 5.3990 5.3990 6.3062 6.3062 6.3754 6.3754 8.5477 8.5477 8.9743 8.9743 9.6318 9.6318 9.7527 9.7527 k = 0.5296 0.1595-0.0826 ( 5018 PWs) bands (ev): -20.8272 -20.8272 -20.8165 -20.8165 -9.8771 -9.8771 -7.4855 -7.4855 -7.3586 -7.3586 -5.6097 -5.6097 -5.3607 -5.3607 -5.3397 -5.3397 -5.3222 -5.3222 -1.0179 -1.0179 1.7989 1.7989 1.9184 1.9184 1.9599 1.9599 5.3717 5.3717 6.3168 6.3168 6.3708 6.3708 8.5675 8.5675 9.0038 9.0038 9.6558 9.6558 9.7512 9.7512 k = 0.5253 0.1582-0.0576 ( 5024 PWs) bands (ev): -20.8277 -20.8277 -20.8169 -20.8169 -9.8775 -9.8775 -7.4846 -7.4846 -7.3561 -7.3561 -5.6089 -5.6089 -5.3567 -5.3567 -5.3345 -5.3345 -5.3207 -5.3207 -1.0234 -1.0234 1.8012 1.8012 1.9242 1.9242 1.9629 1.9629 5.3474 5.3474 6.3252 6.3252 6.3671 6.3671 8.5829 8.5829 9.0359 9.0359 9.6765 9.6765 9.7537 9.7537 k = 0.5211 0.1570-0.0327 ( 5027 PWs) bands (ev): -20.8281 -20.8281 -20.8172 -20.8172 -9.8779 -9.8779 -7.4838 -7.4838 -7.3539 -7.3539 -5.6083 -5.6083 -5.3531 -5.3531 -5.3299 -5.3299 -5.3196 -5.3196 -1.0282 -1.0282 1.8032 1.8032 1.9290 1.9290 1.9659 1.9659 5.3262 5.3262 6.3314 6.3314 6.3644 6.3644 8.5950 8.5950 9.0677 9.0677 9.6947 9.6947 9.7598 9.7598 k = 0.5169 0.1557-0.0077 ( 5026 PWs) bands (ev): -20.8284 -20.8284 -20.8175 -20.8175 -9.8782 -9.8782 -7.4832 -7.4832 -7.3521 -7.3521 -5.6078 -5.6078 -5.3500 -5.3500 -5.3261 -5.3261 -5.3188 -5.3188 -1.0323 -1.0323 1.8050 1.8050 1.9328 1.9328 1.9687 1.9687 5.3085 5.3085 6.3354 6.3354 6.3629 6.3629 8.6044 8.6044 9.0967 9.0967 9.7114 9.7114 9.7691 9.7691 k = 0.5127 0.1544 0.0173 ( 5028 PWs) bands (ev): -20.8286 -20.8286 -20.8177 -20.8177 -9.8784 -9.8784 -7.4827 -7.4827 -7.3507 -7.3507 -5.6074 -5.6074 -5.3474 -5.3474 -5.3231 -5.3231 -5.3182 -5.3182 -1.0356 -1.0356 1.8063 1.8063 1.9356 1.9356 1.9712 1.9712 5.2944 5.2944 6.3376 6.3376 6.3623 6.3623 8.6116 8.6116 9.1208 9.1208 9.7271 9.7271 9.7809 9.7809 k = 0.5084 0.1532 0.0423 ( 5035 PWs) bands (ev): -20.8288 -20.8288 -20.8178 -20.8178 -9.8786 -9.8786 -7.4824 -7.4824 -7.3497 -7.3497 -5.6071 -5.6071 -5.3456 -5.3456 -5.3210 -5.3210 -5.3179 -5.3179 -1.0379 -1.0379 1.8073 1.8073 1.9376 1.9376 1.9732 1.9732 5.2843 5.2843 6.3386 6.3386 6.3624 6.3624 8.6168 8.6168 9.1387 9.1387 9.7408 9.7408 9.7940 9.7940 k = 0.5042 0.1519 0.0672 ( 5031 PWs) bands (ev): -20.8289 -20.8289 -20.8179 -20.8179 -9.8787 -9.8787 -7.4822 -7.4822 -7.3491 -7.3491 -5.6070 -5.6070 -5.3444 -5.3444 -5.3197 -5.3197 -5.3177 -5.3177 -1.0394 -1.0394 1.8080 1.8080 1.9387 1.9387 1.9744 1.9744 5.2781 5.2781 6.3389 6.3389 6.3626 6.3626 8.6199 8.6199 9.1496 9.1496 9.7505 9.7505 9.8054 9.8054 k = 0.5000 0.1506 0.0922 ( 5022 PWs) bands (ev): -20.8290 -20.8290 -20.8179 -20.8179 -9.8787 -9.8787 -7.4821 -7.4821 -7.3489 -7.3489 -5.6069 -5.6069 -5.3440 -5.3440 -5.3193 -5.3193 -5.3176 -5.3176 -1.0399 -1.0399 1.8082 1.8082 1.9391 1.9391 1.9748 1.9748 5.2761 5.2761 6.3390 6.3390 6.3627 6.3627 8.6210 8.6210 9.1533 9.1533 9.7541 9.7541 9.8101 9.8101 k = 0.5000-0.7547-0.4621 ( 4992 PWs) bands (ev): -20.8048 -20.8048 -20.8008 -20.8008 -9.8567 -9.8567 -7.5455 -7.5455 -7.4642 -7.4642 -5.7108 -5.7108 -5.5402 -5.5402 -5.4547 -5.4547 -5.4254 -5.4254 -0.8926 -0.8926 1.6302 1.6302 1.8752 1.8752 1.9816 1.9816 5.5255 5.5255 6.1152 6.1152 6.4115 6.4115 8.4208 8.4208 8.8214 8.8214 10.2436 10.2436 10.7279 10.7279 k = 0.5208-0.7446-0.4559 ( 4992 PWs) bands (ev): -20.8048 -20.8048 -20.8007 -20.8007 -9.8567 -9.8567 -7.5455 -7.5455 -7.4642 -7.4642 -5.7106 -5.7106 -5.5408 -5.5408 -5.4543 -5.4543 -5.4254 -5.4254 -0.8925 -0.8925 1.6299 1.6299 1.8751 1.8751 1.9814 1.9814 5.5265 5.5265 6.1156 6.1156 6.4119 6.4119 8.4010 8.4010 8.8429 8.8429 10.2435 10.2435 10.7274 10.7274 k = 0.5417-0.7346-0.4498 ( 4996 PWs) bands (ev): -20.8048 -20.8048 -20.8007 -20.8007 -9.8567 -9.8567 -7.5455 -7.5455 -7.4641 -7.4641 -5.7100 -5.7100 -5.5424 -5.5424 -5.4531 -5.4531 -5.4255 -5.4255 -0.8920 -0.8920 1.6290 1.6290 1.8748 1.8748 1.9805 1.9805 5.5293 5.5293 6.1168 6.1168 6.4131 6.4131 8.3510 8.3510 8.8980 8.8980 10.2433 10.2433 10.7260 10.7260 k = 0.5625-0.7245-0.4436 ( 4992 PWs) bands (ev): -20.8049 -20.8049 -20.8006 -20.8006 -9.8568 -9.8568 -7.5455 -7.5455 -7.4640 -7.4640 -5.7090 -5.7090 -5.5449 -5.5449 -5.4516 -5.4516 -5.4253 -5.4253 -0.8911 -0.8911 1.6276 1.6276 1.8744 1.8744 1.9792 1.9792 5.5339 5.5339 6.1187 6.1187 6.4151 6.4151 8.2857 8.2857 8.9715 8.9715 10.2429 10.2429 10.7241 10.7241 k = 0.5833-0.7145-0.4375 ( 4988 PWs) bands (ev): -20.8050 -20.8050 -20.8006 -20.8006 -9.8569 -9.8569 -7.5455 -7.5455 -7.4638 -7.4638 -5.7077 -5.7077 -5.5481 -5.5481 -5.4501 -5.4501 -5.4246 -5.4246 -0.8900 -0.8900 1.6255 1.6255 1.8737 1.8737 1.9774 1.9774 5.5403 5.5403 6.1213 6.1213 6.4177 6.4177 8.2141 8.2141 9.0543 9.0543 10.2424 10.2424 10.7221 10.7221 k = 0.6042-0.7045-0.4313 ( 4992 PWs) bands (ev): -20.8051 -20.8051 -20.8005 -20.8005 -9.8570 -9.8570 -7.5455 -7.5455 -7.4636 -7.4636 -5.7061 -5.7061 -5.5518 -5.5518 -5.4493 -5.4493 -5.4231 -5.4231 -0.8886 -0.8886 1.6230 1.6230 1.8730 1.8730 1.9752 1.9752 5.5482 5.5482 6.1247 6.1247 6.4210 6.4210 8.1407 8.1407 9.1413 9.1413 10.2418 10.2418 10.7209 10.7209 k = 0.6250-0.6944-0.4252 ( 4987 PWs) bands (ev): -20.8052 -20.8052 -20.8003 -20.8003 -9.8572 -9.8572 -7.5455 -7.5455 -7.4633 -7.4633 -5.7041 -5.7041 -5.5558 -5.5558 -5.4496 -5.4496 -5.4204 -5.4204 -0.8870 -0.8870 1.6200 1.6200 1.8721 1.8721 1.9727 1.9727 5.5575 5.5575 6.1288 6.1288 6.4248 6.4248 8.0676 8.0676 9.2298 9.2298 10.2411 10.2411 10.7214 10.7214 k = 0.6459-0.6844-0.4190 ( 4988 PWs) bands (ev): -20.8054 -20.8054 -20.8002 -20.8002 -9.8573 -9.8573 -7.5456 -7.5456 -7.4629 -7.4629 -5.7019 -5.7019 -5.5598 -5.5598 -5.4510 -5.4510 -5.4167 -5.4167 -0.8851 -0.8851 1.6166 1.6166 1.8711 1.8711 1.9698 1.9698 5.5679 5.5679 6.1335 6.1335 6.4291 6.4291 7.9963 7.9963 9.3178 9.3178 10.2403 10.2403 10.7247 10.7247 k = 0.6667-0.6743-0.4129 ( 4986 PWs) bands (ev): -20.8055 -20.8055 -20.8001 -20.8001 -9.8575 -9.8575 -7.5456 -7.5456 -7.4625 -7.4625 -5.6995 -5.6995 -5.5638 -5.5638 -5.4534 -5.4534 -5.4123 -5.4123 -0.8831 -0.8831 1.6129 1.6129 1.8699 1.8699 1.9667 1.9667 5.5792 5.5792 6.1389 6.1389 6.4338 6.4338 7.9274 7.9274 9.4036 9.4036 10.2396 10.2396 10.7319 10.7319 k = 0.6875-0.6643-0.4068 ( 4986 PWs) bands (ev): -20.8057 -20.8057 -20.7999 -20.7999 -9.8577 -9.8577 -7.5457 -7.5457 -7.4620 -7.4620 -5.6969 -5.6969 -5.5676 -5.5676 -5.4564 -5.4564 -5.4075 -5.4075 -0.8809 -0.8809 1.6089 1.6089 1.8688 1.8688 1.9635 1.9635 5.5912 5.5912 6.1448 6.1448 6.4387 6.4387 7.8616 7.8616 9.4857 9.4857 10.2390 10.2390 10.7442 10.7442 k = 0.7084-0.6543-0.4006 ( 4982 PWs) bands (ev): -20.8059 -20.8059 -20.7998 -20.7998 -9.8579 -9.8579 -7.5459 -7.5459 -7.4614 -7.4614 -5.6943 -5.6943 -5.5711 -5.5711 -5.4600 -5.4600 -5.4024 -5.4024 -0.8787 -0.8787 1.6047 1.6047 1.8675 1.8675 1.9603 1.9603 5.6035 5.6035 6.1511 6.1511 6.4438 6.4438 7.7993 7.7993 9.5626 9.5626 10.2388 10.2388 10.7628 10.7628 k = 0.7292-0.6442-0.3945 ( 4983 PWs) bands (ev): -20.8061 -20.8061 -20.7996 -20.7996 -9.8581 -9.8581 -7.5461 -7.5461 -7.4608 -7.4608 -5.6916 -5.6916 -5.5742 -5.5742 -5.4640 -5.4640 -5.3973 -5.3973 -0.8765 -0.8765 1.6005 1.6005 1.8663 1.8663 1.9570 1.9570 5.6158 5.6158 6.1577 6.1577 6.4488 6.4488 7.7409 7.7409 9.6328 9.6328 10.2394 10.2394 10.7883 10.7883 k = 0.7500-0.6342-0.3883 ( 4984 PWs) bands (ev): -20.8063 -20.8063 -20.7995 -20.7995 -9.8583 -9.8583 -7.5464 -7.5464 -7.4601 -7.4601 -5.6890 -5.6890 -5.5769 -5.5769 -5.4682 -5.4682 -5.3923 -5.3923 -0.8742 -0.8742 1.5963 1.5963 1.8650 1.8650 1.9538 1.9538 5.6280 5.6280 6.1645 6.1645 6.4537 6.4537 7.6868 7.6868 9.6951 9.6951 10.2414 10.2414 10.8213 10.8213 k = 0.7709-0.6241-0.3822 ( 4991 PWs) bands (ev): -20.8065 -20.8065 -20.7993 -20.7993 -9.8584 -9.8584 -7.5467 -7.5467 -7.4594 -7.4594 -5.6865 -5.6865 -5.5792 -5.5792 -5.4725 -5.4725 -5.3874 -5.3874 -0.8721 -0.8721 1.5922 1.5922 1.8638 1.8638 1.9508 1.9508 5.6397 5.6397 6.1713 6.1713 6.4584 6.4584 7.6373 7.6373 9.7486 9.7486 10.2454 10.2454 10.8615 10.8615 k = 0.7917-0.6141-0.3760 ( 4990 PWs) bands (ev): -20.8067 -20.8067 -20.7992 -20.7992 -9.8586 -9.8586 -7.5470 -7.5470 -7.4586 -7.4586 -5.6842 -5.6842 -5.5810 -5.5810 -5.4769 -5.4769 -5.3827 -5.3827 -0.8701 -0.8701 1.5884 1.5884 1.8626 1.8626 1.9479 1.9479 5.6506 5.6506 6.1778 6.1778 6.4626 6.4626 7.5928 7.5928 9.7927 9.7927 10.2519 10.2519 10.9082 10.9082 k = 0.8125-0.6041-0.3699 ( 4987 PWs) bands (ev): -20.8069 -20.8069 -20.7990 -20.7990 -9.8588 -9.8588 -7.5474 -7.5474 -7.4578 -7.4578 -5.6822 -5.6822 -5.5823 -5.5823 -5.4811 -5.4811 -5.3784 -5.3784 -0.8683 -0.8683 1.5848 1.5848 1.8615 1.8615 1.9454 1.9454 5.6606 5.6606 6.1838 6.1838 6.4663 6.4663 7.5537 7.5537 9.8276 9.8276 10.2613 10.2613 10.9595 10.9595 Writing output data file Ba2PCl.save init_run : 0.46s CPU 0.60s WALL ( 1 calls) electrons : 171.74s CPU 173.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.04s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 171.74s CPU 173.56s 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 : 0.09s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 268 calls) cegterg : 158.71s CPU 160.19s WALL ( 387 calls) Called by sum_band: Called by *egterg: h_psi : 121.50s CPU 122.80s WALL ( 6407 calls) s_psi : 4.01s CPU 4.02s WALL ( 6407 calls) g_psi : 0.18s CPU 0.19s WALL ( 5752 calls) cdiaghg : 32.44s CPU 32.93s WALL ( 6020 calls) cegterg:over : 3.89s CPU 3.90s WALL ( 5752 calls) cegterg:upda : 4.14s CPU 4.08s WALL ( 5752 calls) cegterg:last : 1.75s CPU 1.78s WALL ( 1036 calls) cdiaghg:chol : 1.86s CPU 1.90s WALL ( 6020 calls) cdiaghg:inve : 1.06s CPU 1.04s WALL ( 6020 calls) cdiaghg:para : 2.03s CPU 1.89s WALL ( 12040 calls) Called by h_psi: h_psi:vloc : 113.48s CPU 114.61s WALL ( 6407 calls) h_psi:vnl : 7.84s CPU 8.01s WALL ( 6407 calls) add_vuspsi : 4.23s CPU 4.33s WALL ( 6407 calls) General routines calbec : 3.59s CPU 3.67s WALL ( 6407 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 105.23s CPU 106.26s WALL ( 505020 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.15s CPU 0.17s WALL ( 536 calls) Parallel routines fft_scatter : 26.22s CPU 26.65s WALL ( 505043 calls) PWSCF : 3m 4.54s CPU 3m17.78s WALL This run was terminated on: 14:13:53 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=