Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:24: 4 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: ./Sr2IN.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 79 43 12 1953 783 126 Max 80 44 13 1955 800 128 Sum 2851 1563 461 70331 28459 4569 bravais-lattice index = 14 lattice parameter (alat) = 15.2028 a.u. unit-cell volume = 724.1540 (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 = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.202807 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.875756 celldm(5)= 0.875756 celldm(6)= 0.875756 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.875756 0.482753 0.000000 ) a(3) = ( 0.875756 0.225389 0.426908 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.814087 -1.093635 ) b(2) = ( 0.000000 2.071452 -1.093635 ) b(3) = ( 0.000000 0.000000 2.342424 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Sr 10.00 87.62000 Sr( 1.00) N 5.00 14.00670 N( 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= 300 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0108696 -0.0197183 -0.0118873), wk = 0.0033333 k( 3) = ( 0.0217391 -0.0394367 -0.0237747), wk = 0.0033333 k( 4) = ( 0.0326087 -0.0591550 -0.0356620), wk = 0.0033333 k( 5) = ( 0.0434783 -0.0788734 -0.0475493), wk = 0.0033333 k( 6) = ( 0.0543478 -0.0985917 -0.0594367), wk = 0.0033333 k( 7) = ( 0.0652174 -0.1183100 -0.0713240), wk = 0.0033333 k( 8) = ( 0.0760870 -0.1380284 -0.0832114), wk = 0.0033333 k( 9) = ( 0.0869565 -0.1577467 -0.0950987), wk = 0.0033333 k( 10) = ( 0.0978261 -0.1774651 -0.1069860), wk = 0.0033333 k( 11) = ( 0.1086957 -0.1971834 -0.1188734), wk = 0.0033333 k( 12) = ( 0.1195652 -0.2169018 -0.1307607), wk = 0.0033333 k( 13) = ( 0.1304348 -0.2366201 -0.1426480), wk = 0.0033333 k( 14) = ( 0.1413043 -0.2563384 -0.1545354), wk = 0.0033333 k( 15) = ( 0.1521739 -0.2760568 -0.1664227), wk = 0.0033333 k( 16) = ( 0.1630435 -0.2957751 -0.1783101), wk = 0.0033333 k( 17) = ( 0.1739130 -0.3154935 -0.1901974), wk = 0.0033333 k( 18) = ( 0.1847826 -0.3352118 -0.2020847), wk = 0.0033333 k( 19) = ( 0.1956522 -0.3549301 -0.2139721), wk = 0.0033333 k( 20) = ( 0.2065217 -0.3746485 -0.2258594), wk = 0.0033333 k( 21) = ( 0.2173913 -0.3943668 -0.2377467), wk = 0.0033333 k( 22) = ( 0.2282609 -0.4140852 -0.2496341), wk = 0.0033333 k( 23) = ( 0.2391304 -0.4338035 -0.2615214), wk = 0.0033333 k( 24) = ( 0.2500000 -0.4535218 -0.2734088), wk = 0.0033333 k( 25) = ( 0.2608696 -0.4732402 -0.2852961), wk = 0.0033333 k( 26) = ( 0.2717391 -0.4929585 -0.2971834), wk = 0.0033333 k( 27) = ( 0.2826087 -0.5126769 -0.3090708), wk = 0.0033333 k( 28) = ( 0.2934783 -0.5323952 -0.3209581), wk = 0.0033333 k( 29) = ( 0.3043478 -0.5521136 -0.3328455), wk = 0.0033333 k( 30) = ( 0.3152174 -0.5718319 -0.3447328), wk = 0.0033333 k( 31) = ( 0.3260870 -0.5915502 -0.3566201), wk = 0.0033333 k( 32) = ( 0.3369565 -0.6112686 -0.3685075), wk = 0.0033333 k( 33) = ( 0.3478261 -0.6309869 -0.3803948), wk = 0.0033333 k( 34) = ( 0.3586956 -0.6507053 -0.3922821), wk = 0.0033333 k( 35) = ( 0.3695652 -0.6704236 -0.4041695), wk = 0.0033333 k( 36) = ( 0.3804348 -0.6901419 -0.4160568), wk = 0.0033333 k( 37) = ( 0.3913044 -0.7098603 -0.4279442), wk = 0.0033333 k( 38) = ( 0.4021739 -0.7295786 -0.4398315), wk = 0.0033333 k( 39) = ( 0.4130435 -0.7492970 -0.4517188), wk = 0.0033333 k( 40) = ( 0.4239130 -0.7690153 -0.4636062), wk = 0.0033333 k( 41) = ( 0.4347826 -0.7887336 -0.4754935), wk = 0.0033333 k( 42) = ( 0.4456522 -0.8084520 -0.4873808), wk = 0.0033333 k( 43) = ( 0.4565217 -0.8281703 -0.4992682), wk = 0.0033333 k( 44) = ( 0.4673913 -0.8478887 -0.5111555), wk = 0.0033333 k( 45) = ( 0.4782609 -0.8676070 -0.5230429), wk = 0.0033333 k( 46) = ( 0.4891304 -0.8873253 -0.5349302), wk = 0.0033333 k( 47) = ( 0.5000000 -0.9070437 -0.5468175), wk = 0.0033333 k( 48) = ( 0.5000000 -0.9070437 -0.5468175), wk = 0.0033333 k( 49) = ( 0.5000000 -0.8940637 -0.5683484), wk = 0.0033333 k( 50) = ( 0.5000000 -0.8810837 -0.5898792), wk = 0.0033333 k( 51) = ( 0.5000000 -0.8681036 -0.6114101), wk = 0.0033333 k( 52) = ( 0.5000000 -0.8551236 -0.6329409), wk = 0.0033333 k( 53) = ( 0.5000000 -0.8421436 -0.6544718), wk = 0.0033333 k( 54) = ( 0.5000000 -0.8291636 -0.6760026), wk = 0.0033333 k( 55) = ( 0.5000000 -0.8161836 -0.6975335), wk = 0.0033333 k( 56) = ( 0.5000000 -0.8032035 -0.7190643), wk = 0.0033333 k( 57) = ( 0.5000000 -0.7902235 -0.7405952), wk = 0.0033333 k( 58) = ( 0.5000000 -0.7772435 -0.7621260), wk = 0.0033333 k( 59) = ( 0.5000000 -0.7642635 -0.7836568), wk = 0.0033333 k( 60) = ( 0.5000000 -0.7512835 -0.8051877), wk = 0.0033333 k( 61) = ( 0.5000000 -0.7383034 -0.8267185), wk = 0.0033333 k( 62) = ( 0.5000000 -0.7253234 -0.8482494), wk = 0.0033333 k( 63) = ( 0.5000000 -0.7123434 -0.8697802), wk = 0.0033333 k( 64) = ( 0.5000000 -0.6993634 -0.8913111), wk = 0.0033333 k( 65) = ( 0.5000000 -0.6863834 -0.9128419), wk = 0.0033333 k( 66) = ( 0.5000000 -0.6734034 -0.9343727), wk = 0.0033333 k( 67) = ( 0.5000000 -0.6604233 -0.9559036), wk = 0.0033333 k( 68) = ( 0.5000000 -0.6474433 -0.9774344), wk = 0.0033333 k( 69) = ( 0.5000000 -0.6344633 -0.9989653), wk = 0.0033333 k( 70) = ( 0.5000000 -0.6214833 -1.0204961), wk = 0.0033333 k( 71) = ( 0.5000000 -0.6085033 -1.0420270), wk = 0.0033333 k( 72) = ( 0.5000000 -0.5955233 -1.0635578), wk = 0.0033333 k( 73) = ( 0.5000000 -0.5825432 -1.0850887), wk = 0.0033333 k( 74) = ( 0.5000000 -0.5695632 -1.1066195), wk = 0.0033333 k( 75) = ( 0.5000000 -0.5565832 -1.1281504), wk = 0.0033333 k( 76) = ( 0.5000000 -0.5436032 -1.1496812), wk = 0.0033333 k( 77) = ( 0.5000000 -0.5306232 -1.1712121), wk = 0.0033333 k( 78) = ( 0.8182818 -0.4487087 -1.0160581), wk = 0.0033333 k( 79) = ( 0.8119161 -0.4371609 -0.9941854), wk = 0.0033333 k( 80) = ( 0.8055505 -0.4256131 -0.9723127), wk = 0.0033333 k( 81) = ( 0.7991849 -0.4140653 -0.9504400), wk = 0.0033333 k( 82) = ( 0.7928192 -0.4025174 -0.9285673), wk = 0.0033333 k( 83) = ( 0.7864536 -0.3909696 -0.9066946), wk = 0.0033333 k( 84) = ( 0.7800880 -0.3794218 -0.8848219), wk = 0.0033333 k( 85) = ( 0.7737223 -0.3678740 -0.8629492), wk = 0.0033333 k( 86) = ( 0.7673567 -0.3563262 -0.8410765), wk = 0.0033333 k( 87) = ( 0.7609911 -0.3447783 -0.8192038), wk = 0.0033333 k( 88) = ( 0.7546254 -0.3332305 -0.7973311), wk = 0.0033333 k( 89) = ( 0.7482598 -0.3216827 -0.7754584), wk = 0.0033333 k( 90) = ( 0.7418942 -0.3101349 -0.7535857), wk = 0.0033333 k( 91) = ( 0.7355285 -0.2985871 -0.7317129), wk = 0.0033333 k( 92) = ( 0.7291629 -0.2870392 -0.7098403), wk = 0.0033333 k( 93) = ( 0.7227972 -0.2754914 -0.6879675), wk = 0.0033333 k( 94) = ( 0.7164316 -0.2639436 -0.6660949), wk = 0.0033333 k( 95) = ( 0.7100660 -0.2523958 -0.6442221), wk = 0.0033333 k( 96) = ( 0.7037003 -0.2408480 -0.6223495), wk = 0.0033333 k( 97) = ( 0.6973347 -0.2293001 -0.6004768), wk = 0.0033333 k( 98) = ( 0.6909691 -0.2177523 -0.5786040), wk = 0.0033333 k( 99) = ( 0.6846034 -0.2062045 -0.5567314), wk = 0.0033333 k( 100) = ( 0.6782378 -0.1946567 -0.5348586), wk = 0.0033333 k( 101) = ( 0.6718722 -0.1831089 -0.5129860), wk = 0.0033333 k( 102) = ( 0.6655065 -0.1715610 -0.4911132), wk = 0.0033333 k( 103) = ( 0.6591409 -0.1600132 -0.4692406), wk = 0.0033333 k( 104) = ( 0.6527753 -0.1484654 -0.4473678), wk = 0.0033333 k( 105) = ( 0.6464096 -0.1369176 -0.4254951), wk = 0.0033333 k( 106) = ( 0.6400440 -0.1253698 -0.4036224), wk = 0.0033333 k( 107) = ( 0.6336783 -0.1138219 -0.3817497), wk = 0.0033333 k( 108) = ( 0.6273127 -0.1022741 -0.3598771), wk = 0.0033333 k( 109) = ( 0.6209471 -0.0907263 -0.3380043), wk = 0.0033333 k( 110) = ( 0.6145814 -0.0791785 -0.3161316), wk = 0.0033333 k( 111) = ( 0.6082158 -0.0676307 -0.2942589), wk = 0.0033333 k( 112) = ( 0.6018502 -0.0560828 -0.2723862), wk = 0.0033333 k( 113) = ( 0.5954845 -0.0445350 -0.2505135), wk = 0.0033333 k( 114) = ( 0.5891189 -0.0329872 -0.2286408), wk = 0.0033333 k( 115) = ( 0.5827533 -0.0214394 -0.2067681), wk = 0.0033333 k( 116) = ( 0.5763876 -0.0098916 -0.1848954), wk = 0.0033333 k( 117) = ( 0.5700220 0.0016563 -0.1630227), wk = 0.0033333 k( 118) = ( 0.5636564 0.0132041 -0.1411500), wk = 0.0033333 k( 119) = ( 0.5572907 0.0247519 -0.1192773), wk = 0.0033333 k( 120) = ( 0.5509251 0.0362997 -0.0974046), wk = 0.0033333 k( 121) = ( 0.5445594 0.0478475 -0.0755319), wk = 0.0033333 k( 122) = ( 0.5381938 0.0593954 -0.0536592), wk = 0.0033333 k( 123) = ( 0.5318282 0.0709432 -0.0317865), wk = 0.0033333 k( 124) = ( 0.5254625 0.0824910 -0.0099138), wk = 0.0033333 k( 125) = ( 0.5190969 0.0940388 0.0119589), wk = 0.0033333 k( 126) = ( 0.5127313 0.1055866 0.0338316), wk = 0.0033333 k( 127) = ( 0.5063656 0.1171344 0.0557043), wk = 0.0033333 k( 128) = ( 0.5000000 0.1286823 0.0775770), wk = 0.0033333 k( 129) = ( 0.5000000 0.1286823 0.0775770), wk = 0.0033333 k( 130) = ( 0.4761905 0.1225545 0.0738828), wk = 0.0033333 k( 131) = ( 0.4523810 0.1164268 0.0701887), wk = 0.0033333 k( 132) = ( 0.4285714 0.1102991 0.0664946), wk = 0.0033333 k( 133) = ( 0.4047619 0.1041714 0.0628004), wk = 0.0033333 k( 134) = ( 0.3809524 0.0980436 0.0591063), wk = 0.0033333 k( 135) = ( 0.3571429 0.0919159 0.0554121), wk = 0.0033333 k( 136) = ( 0.3333333 0.0857882 0.0517180), wk = 0.0033333 k( 137) = ( 0.3095238 0.0796605 0.0480239), wk = 0.0033333 k( 138) = ( 0.2857143 0.0735327 0.0443297), wk = 0.0033333 k( 139) = ( 0.2619048 0.0674050 0.0406356), wk = 0.0033333 k( 140) = ( 0.2380952 0.0612773 0.0369414), wk = 0.0033333 k( 141) = ( 0.2142857 0.0551495 0.0332473), wk = 0.0033333 k( 142) = ( 0.1904762 0.0490218 0.0295531), wk = 0.0033333 k( 143) = ( 0.1666667 0.0428941 0.0258590), wk = 0.0033333 k( 144) = ( 0.1428571 0.0367664 0.0221649), wk = 0.0033333 k( 145) = ( 0.1190476 0.0306386 0.0184707), wk = 0.0033333 k( 146) = ( 0.0952381 0.0245109 0.0147766), wk = 0.0033333 k( 147) = ( 0.0714286 0.0183832 0.0110824), wk = 0.0033333 k( 148) = ( 0.0476191 0.0122555 0.0073883), wk = 0.0033333 k( 149) = ( 0.0238095 0.0061277 0.0036941), wk = 0.0033333 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 152) = ( 0.0063122 -0.0114509 -0.0216891), wk = 0.0033333 k( 153) = ( 0.0126244 -0.0229018 -0.0433782), wk = 0.0033333 k( 154) = ( 0.0189366 -0.0343527 -0.0650673), wk = 0.0033333 k( 155) = ( 0.0252488 -0.0458036 -0.0867564), wk = 0.0033333 k( 156) = ( 0.0315610 -0.0572545 -0.1084456), wk = 0.0033333 k( 157) = ( 0.0378732 -0.0687053 -0.1301347), wk = 0.0033333 k( 158) = ( 0.0441854 -0.0801562 -0.1518238), wk = 0.0033333 k( 159) = ( 0.0504976 -0.0916071 -0.1735129), wk = 0.0033333 k( 160) = ( 0.0568099 -0.1030580 -0.1952020), wk = 0.0033333 k( 161) = ( 0.0631221 -0.1145089 -0.2168911), wk = 0.0033333 k( 162) = ( 0.0694343 -0.1259598 -0.2385802), wk = 0.0033333 k( 163) = ( 0.0757465 -0.1374107 -0.2602694), wk = 0.0033333 k( 164) = ( 0.0820587 -0.1488616 -0.2819584), wk = 0.0033333 k( 165) = ( 0.0883709 -0.1603125 -0.3036476), wk = 0.0033333 k( 166) = ( 0.0946831 -0.1717634 -0.3253367), wk = 0.0033333 k( 167) = ( 0.1009953 -0.1832143 -0.3470258), wk = 0.0033333 k( 168) = ( 0.1073075 -0.1946652 -0.3687149), wk = 0.0033333 k( 169) = ( 0.1136197 -0.2061161 -0.3904040), wk = 0.0033333 k( 170) = ( 0.1199319 -0.2175670 -0.4120931), wk = 0.0033333 k( 171) = ( 0.1262441 -0.2290178 -0.4337822), wk = 0.0033333 k( 172) = ( 0.1325563 -0.2404687 -0.4554714), wk = 0.0033333 k( 173) = ( 0.1388685 -0.2519196 -0.4771605), wk = 0.0033333 k( 174) = ( 0.1451807 -0.2633705 -0.4988496), wk = 0.0033333 k( 175) = ( 0.1514929 -0.2748214 -0.5205387), wk = 0.0033333 k( 176) = ( 0.1578051 -0.2862723 -0.5422278), wk = 0.0033333 k( 177) = ( 0.1641173 -0.2977232 -0.5639169), wk = 0.0033333 k( 178) = ( 0.1704296 -0.3091741 -0.5856060), wk = 0.0033333 k( 179) = ( 0.1767418 -0.3206250 -0.6072951), wk = 0.0033333 k( 180) = ( 0.1830540 -0.3320759 -0.6289842), wk = 0.0033333 k( 181) = ( 0.1893662 -0.3435268 -0.6506734), wk = 0.0033333 k( 182) = ( 0.1956784 -0.3549777 -0.6723625), wk = 0.0033333 k( 183) = ( 0.2019906 -0.3664286 -0.6940516), wk = 0.0033333 k( 184) = ( 0.2083028 -0.3778795 -0.7157407), wk = 0.0033333 k( 185) = ( 0.2146150 -0.3893303 -0.7374298), wk = 0.0033333 k( 186) = ( 0.2209272 -0.4007812 -0.7591189), wk = 0.0033333 k( 187) = ( 0.2272394 -0.4122321 -0.7808080), wk = 0.0033333 k( 188) = ( 0.2335516 -0.4236830 -0.8024972), wk = 0.0033333 k( 189) = ( 0.2398638 -0.4351339 -0.8241862), wk = 0.0033333 k( 190) = ( 0.2461760 -0.4465848 -0.8458754), wk = 0.0033333 k( 191) = ( 0.2524882 -0.4580357 -0.8675645), wk = 0.0033333 k( 192) = ( 0.2588004 -0.4694866 -0.8892536), wk = 0.0033333 k( 193) = ( 0.2651126 -0.4809375 -0.9109427), wk = 0.0033333 k( 194) = ( 0.2714248 -0.4923884 -0.9326318), wk = 0.0033333 k( 195) = ( 0.2777370 -0.5038393 -0.9543209), wk = 0.0033333 k( 196) = ( 0.2840492 -0.5152902 -0.9760100), wk = 0.0033333 k( 197) = ( 0.2903615 -0.5267411 -0.9976992), wk = 0.0033333 k( 198) = ( 0.2966737 -0.5381920 -1.0193883), wk = 0.0033333 k( 199) = ( 0.3029859 -0.5496428 -1.0410774), wk = 0.0033333 k( 200) = ( 0.3092981 -0.5610937 -1.0627665), wk = 0.0033333 k( 201) = ( 0.3156103 -0.5725446 -1.0844556), wk = 0.0033333 k( 202) = ( 0.3219225 -0.5839955 -1.1061447), wk = 0.0033333 k( 203) = ( 0.3282347 -0.5954464 -1.1278338), wk = 0.0033333 k( 204) = ( 0.3345469 -0.6068973 -1.1495229), wk = 0.0033333 k( 205) = ( 0.3408591 -0.6183482 -1.1712120), wk = 0.0033333 k( 206) = ( 0.6591409 -0.4896660 -1.0936351), wk = 0.0033333 k( 207) = ( 0.6527753 -0.4649320 -1.0936351), wk = 0.0033333 k( 208) = ( 0.6464096 -0.4401981 -1.0936351), wk = 0.0033333 k( 209) = ( 0.6400440 -0.4154642 -1.0936351), wk = 0.0033333 k( 210) = ( 0.6336783 -0.3907302 -1.0936351), wk = 0.0033333 k( 211) = ( 0.6273127 -0.3659963 -1.0936351), wk = 0.0033333 k( 212) = ( 0.6209471 -0.3412624 -1.0936351), wk = 0.0033333 k( 213) = ( 0.6145814 -0.3165284 -1.0936351), wk = 0.0033333 k( 214) = ( 0.6082158 -0.2917945 -1.0936351), wk = 0.0033333 k( 215) = ( 0.6018502 -0.2670606 -1.0936351), wk = 0.0033333 k( 216) = ( 0.5954845 -0.2423267 -1.0936351), wk = 0.0033333 k( 217) = ( 0.5891189 -0.2175927 -1.0936351), wk = 0.0033333 k( 218) = ( 0.5827533 -0.1928588 -1.0936351), wk = 0.0033333 k( 219) = ( 0.5763876 -0.1681249 -1.0936351), wk = 0.0033333 k( 220) = ( 0.5700220 -0.1433909 -1.0936351), wk = 0.0033333 k( 221) = ( 0.5636564 -0.1186570 -1.0936351), wk = 0.0033333 k( 222) = ( 0.5572907 -0.0939231 -1.0936351), wk = 0.0033333 k( 223) = ( 0.5509251 -0.0691892 -1.0936351), wk = 0.0033333 k( 224) = ( 0.5445594 -0.0444552 -1.0936351), wk = 0.0033333 k( 225) = ( 0.5381938 -0.0197213 -1.0936351), wk = 0.0033333 k( 226) = ( 0.5318282 0.0050126 -1.0936351), wk = 0.0033333 k( 227) = ( 0.5254625 0.0297466 -1.0936351), wk = 0.0033333 k( 228) = ( 0.5190969 0.0544805 -1.0936351), wk = 0.0033333 k( 229) = ( 0.5127313 0.0792144 -1.0936351), wk = 0.0033333 k( 230) = ( 0.5063656 0.1039483 -1.0936351), wk = 0.0033333 k( 231) = ( 0.5000000 0.1286823 -1.0936351), wk = 0.0033333 k( 232) = ( 0.5000000 0.1286823 -1.0936351), wk = 0.0033333 k( 233) = ( 0.5198926 0.1338019 -1.0839379), wk = 0.0033333 k( 234) = ( 0.5397852 0.1389216 -1.0742408), wk = 0.0033333 k( 235) = ( 0.5596778 0.1440412 -1.0645437), wk = 0.0033333 k( 236) = ( 0.5795704 0.1491609 -1.0548466), wk = 0.0033333 k( 237) = ( 0.5994631 0.1542805 -1.0451495), wk = 0.0033333 k( 238) = ( 0.6193557 0.1594002 -1.0354523), wk = 0.0033333 k( 239) = ( 0.6392483 0.1645198 -1.0257552), wk = 0.0033333 k( 240) = ( 0.6591409 0.1696395 -1.0160581), wk = 0.0033333 k( 241) = ( 0.6591409 0.1696395 -1.0160581), wk = 0.0033333 k( 242) = ( 0.6555241 0.1687086 -0.9912027), wk = 0.0033333 k( 243) = ( 0.6519072 0.1677778 -0.9663474), wk = 0.0033333 k( 244) = ( 0.6482904 0.1668469 -0.9414921), wk = 0.0033333 k( 245) = ( 0.6446735 0.1659161 -0.9166367), wk = 0.0033333 k( 246) = ( 0.6410567 0.1649853 -0.8917813), wk = 0.0033333 k( 247) = ( 0.6374399 0.1640544 -0.8669260), wk = 0.0033333 k( 248) = ( 0.6338230 0.1631236 -0.8420707), wk = 0.0033333 k( 249) = ( 0.6302062 0.1621927 -0.8172153), wk = 0.0033333 k( 250) = ( 0.6265894 0.1612619 -0.7923600), wk = 0.0033333 k( 251) = ( 0.6229725 0.1603310 -0.7675047), wk = 0.0033333 k( 252) = ( 0.6193557 0.1594002 -0.7426493), wk = 0.0033333 k( 253) = ( 0.6157388 0.1584693 -0.7177940), wk = 0.0033333 k( 254) = ( 0.6121220 0.1575385 -0.6929386), wk = 0.0033333 k( 255) = ( 0.6085052 0.1566076 -0.6680833), wk = 0.0033333 k( 256) = ( 0.6048883 0.1556768 -0.6432279), wk = 0.0033333 k( 257) = ( 0.6012715 0.1547460 -0.6183726), wk = 0.0033333 k( 258) = ( 0.5976546 0.1538151 -0.5935173), wk = 0.0033333 k( 259) = ( 0.5940378 0.1528843 -0.5686619), wk = 0.0033333 k( 260) = ( 0.5904210 0.1519534 -0.5438066), wk = 0.0033333 k( 261) = ( 0.5868041 0.1510226 -0.5189512), wk = 0.0033333 k( 262) = ( 0.5831873 0.1500917 -0.4940959), wk = 0.0033333 k( 263) = ( 0.5795704 0.1491609 -0.4692406), wk = 0.0033333 k( 264) = ( 0.5759536 0.1482300 -0.4443852), wk = 0.0033333 k( 265) = ( 0.5723368 0.1472992 -0.4195299), wk = 0.0033333 k( 266) = ( 0.5687199 0.1463683 -0.3946745), wk = 0.0033333 k( 267) = ( 0.5651031 0.1454375 -0.3698192), wk = 0.0033333 k( 268) = ( 0.5614862 0.1445066 -0.3449638), wk = 0.0033333 k( 269) = ( 0.5578694 0.1435758 -0.3201085), wk = 0.0033333 k( 270) = ( 0.5542526 0.1426450 -0.2952532), wk = 0.0033333 k( 271) = ( 0.5506357 0.1417141 -0.2703978), wk = 0.0033333 k( 272) = ( 0.5470189 0.1407833 -0.2455425), wk = 0.0033333 k( 273) = ( 0.5434021 0.1398524 -0.2206871), wk = 0.0033333 k( 274) = ( 0.5397852 0.1389216 -0.1958318), wk = 0.0033333 k( 275) = ( 0.5361684 0.1379907 -0.1709764), wk = 0.0033333 k( 276) = ( 0.5325515 0.1370599 -0.1461211), wk = 0.0033333 k( 277) = ( 0.5289347 0.1361290 -0.1212658), wk = 0.0033333 k( 278) = ( 0.5253179 0.1351982 -0.0964104), wk = 0.0033333 k( 279) = ( 0.5217010 0.1342673 -0.0715551), wk = 0.0033333 k( 280) = ( 0.5180842 0.1333365 -0.0466997), wk = 0.0033333 k( 281) = ( 0.5144673 0.1324056 -0.0218444), wk = 0.0033333 k( 282) = ( 0.5108505 0.1314748 0.0030110), wk = 0.0033333 k( 283) = ( 0.5072337 0.1305440 0.0278663), wk = 0.0033333 k( 284) = ( 0.5036168 0.1296131 0.0527216), wk = 0.0033333 k( 285) = ( 0.5000000 0.1286823 0.0775770), wk = 0.0033333 k( 286) = ( 0.5000000 -0.9070437 -0.5468175), wk = 0.0033333 k( 287) = ( 0.5227344 -0.8978521 -0.5412763), wk = 0.0033333 k( 288) = ( 0.5454688 -0.8886605 -0.5357351), wk = 0.0033333 k( 289) = ( 0.5682032 -0.8794689 -0.5301939), wk = 0.0033333 k( 290) = ( 0.5909376 -0.8702773 -0.5246527), wk = 0.0033333 k( 291) = ( 0.6136721 -0.8610858 -0.5191115), wk = 0.0033333 k( 292) = ( 0.6364065 -0.8518942 -0.5135703), wk = 0.0033333 k( 293) = ( 0.6591409 -0.8427026 -0.5080290), wk = 0.0033333 k( 294) = ( 0.6818753 -0.8335110 -0.5024878), wk = 0.0033333 k( 295) = ( 0.7046097 -0.8243194 -0.4969466), wk = 0.0033333 k( 296) = ( 0.7273441 -0.8151278 -0.4914054), wk = 0.0033333 k( 297) = ( 0.7500786 -0.8059362 -0.4858642), wk = 0.0033333 k( 298) = ( 0.7728130 -0.7967446 -0.4803230), wk = 0.0033333 k( 299) = ( 0.7955474 -0.7875530 -0.4747818), wk = 0.0033333 k( 300) = ( 0.8182818 -0.7783614 -0.4692405), wk = 0.0033333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0108696 -0.0000000 -0.0000000), wk = 0.0033333 k( 3) = ( 0.0217391 0.0000000 -0.0000000), wk = 0.0033333 k( 4) = ( 0.0326087 -0.0000000 -0.0000000), wk = 0.0033333 k( 5) = ( 0.0434783 0.0000000 -0.0000000), wk = 0.0033333 k( 6) = ( 0.0543478 -0.0000000 -0.0000000), wk = 0.0033333 k( 7) = ( 0.0652174 -0.0000000 -0.0000000), wk = 0.0033333 k( 8) = ( 0.0760870 0.0000000 -0.0000000), wk = 0.0033333 k( 9) = ( 0.0869565 0.0000000 -0.0000000), wk = 0.0033333 k( 10) = ( 0.0978261 -0.0000000 -0.0000000), wk = 0.0033333 k( 11) = ( 0.1086957 0.0000000 -0.0000000), wk = 0.0033333 k( 12) = ( 0.1195652 -0.0000000 -0.0000000), wk = 0.0033333 k( 13) = ( 0.1304348 -0.0000000 -0.0000000), wk = 0.0033333 k( 14) = ( 0.1413043 -0.0000000 -0.0000000), wk = 0.0033333 k( 15) = ( 0.1521739 0.0000000 -0.0000000), wk = 0.0033333 k( 16) = ( 0.1630435 -0.0000000 -0.0000000), wk = 0.0033333 k( 17) = ( 0.1739130 0.0000000 -0.0000000), wk = 0.0033333 k( 18) = ( 0.1847826 -0.0000000 -0.0000000), wk = 0.0033333 k( 19) = ( 0.1956522 -0.0000000 -0.0000000), wk = 0.0033333 k( 20) = ( 0.2065217 -0.0000000 -0.0000000), wk = 0.0033333 k( 21) = ( 0.2173913 0.0000000 -0.0000000), wk = 0.0033333 k( 22) = ( 0.2282609 -0.0000000 -0.0000000), wk = 0.0033333 k( 23) = ( 0.2391304 -0.0000000 -0.0000000), wk = 0.0033333 k( 24) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0033333 k( 25) = ( 0.2608696 -0.0000000 -0.0000000), wk = 0.0033333 k( 26) = ( 0.2717391 0.0000000 0.0000000), wk = 0.0033333 k( 27) = ( 0.2826087 -0.0000000 -0.0000000), wk = 0.0033333 k( 28) = ( 0.2934783 0.0000000 -0.0000000), wk = 0.0033333 k( 29) = ( 0.3043478 -0.0000000 -0.0000000), wk = 0.0033333 k( 30) = ( 0.3152174 -0.0000000 -0.0000000), wk = 0.0033333 k( 31) = ( 0.3260870 -0.0000000 -0.0000000), wk = 0.0033333 k( 32) = ( 0.3369565 -0.0000000 -0.0000000), wk = 0.0033333 k( 33) = ( 0.3478261 -0.0000000 -0.0000000), wk = 0.0033333 k( 34) = ( 0.3586956 -0.0000000 -0.0000000), wk = 0.0033333 k( 35) = ( 0.3695652 -0.0000000 -0.0000000), wk = 0.0033333 k( 36) = ( 0.3804348 -0.0000000 -0.0000000), wk = 0.0033333 k( 37) = ( 0.3913044 -0.0000000 -0.0000000), wk = 0.0033333 k( 38) = ( 0.4021739 -0.0000000 -0.0000000), wk = 0.0033333 k( 39) = ( 0.4130435 -0.0000000 -0.0000000), wk = 0.0033333 k( 40) = ( 0.4239130 -0.0000000 -0.0000000), wk = 0.0033333 k( 41) = ( 0.4347826 -0.0000000 -0.0000000), wk = 0.0033333 k( 42) = ( 0.4456522 -0.0000000 -0.0000000), wk = 0.0033333 k( 43) = ( 0.4565217 -0.0000000 -0.0000000), wk = 0.0033333 k( 44) = ( 0.4673913 -0.0000000 -0.0000000), wk = 0.0033333 k( 45) = ( 0.4782609 -0.0000000 -0.0000000), wk = 0.0033333 k( 46) = ( 0.4891304 -0.0000000 -0.0000000), wk = 0.0033333 k( 47) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033333 k( 48) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033333 k( 49) = ( 0.5000000 0.0062661 -0.0062662), wk = 0.0033333 k( 50) = ( 0.5000000 0.0125323 -0.0125323), wk = 0.0033333 k( 51) = ( 0.5000000 0.0187984 -0.0187984), wk = 0.0033333 k( 52) = ( 0.5000000 0.0250646 -0.0250646), wk = 0.0033333 k( 53) = ( 0.5000000 0.0313307 -0.0313307), wk = 0.0033333 k( 54) = ( 0.5000000 0.0375969 -0.0375969), wk = 0.0033333 k( 55) = ( 0.5000000 0.0438630 -0.0438630), wk = 0.0033333 k( 56) = ( 0.5000000 0.0501292 -0.0501292), wk = 0.0033333 k( 57) = ( 0.5000000 0.0563953 -0.0563953), wk = 0.0033333 k( 58) = ( 0.5000000 0.0626615 -0.0626615), wk = 0.0033333 k( 59) = ( 0.5000000 0.0689276 -0.0689276), wk = 0.0033333 k( 60) = ( 0.5000000 0.0751937 -0.0751937), wk = 0.0033333 k( 61) = ( 0.5000000 0.0814599 -0.0814599), wk = 0.0033333 k( 62) = ( 0.5000000 0.0877260 -0.0877260), wk = 0.0033333 k( 63) = ( 0.5000000 0.0939922 -0.0939922), wk = 0.0033333 k( 64) = ( 0.5000000 0.1002583 -0.1002583), wk = 0.0033333 k( 65) = ( 0.5000000 0.1065245 -0.1065245), wk = 0.0033333 k( 66) = ( 0.5000000 0.1127906 -0.1127906), wk = 0.0033333 k( 67) = ( 0.5000000 0.1190568 -0.1190568), wk = 0.0033333 k( 68) = ( 0.5000000 0.1253229 -0.1253229), wk = 0.0033333 k( 69) = ( 0.5000000 0.1315890 -0.1315891), wk = 0.0033333 k( 70) = ( 0.5000000 0.1378552 -0.1378552), wk = 0.0033333 k( 71) = ( 0.5000000 0.1441213 -0.1441213), wk = 0.0033333 k( 72) = ( 0.5000000 0.1503875 -0.1503875), wk = 0.0033333 k( 73) = ( 0.5000000 0.1566536 -0.1566536), wk = 0.0033333 k( 74) = ( 0.5000000 0.1629198 -0.1629198), wk = 0.0033333 k( 75) = ( 0.5000000 0.1691859 -0.1691859), wk = 0.0033333 k( 76) = ( 0.5000000 0.1754521 -0.1754521), wk = 0.0033333 k( 77) = ( 0.5000000 0.1817182 -0.1817182), wk = 0.0033333 k( 78) = ( 0.8182818 0.5000000 0.1817182), wk = 0.0033333 k( 79) = ( 0.8119161 0.5000000 0.1880838), wk = 0.0033333 k( 80) = ( 0.8055505 0.5000000 0.1944495), wk = 0.0033333 k( 81) = ( 0.7991849 0.5000000 0.2008151), wk = 0.0033333 k( 82) = ( 0.7928192 0.5000000 0.2071807), wk = 0.0033333 k( 83) = ( 0.7864536 0.5000000 0.2135464), wk = 0.0033333 k( 84) = ( 0.7800880 0.5000000 0.2199120), wk = 0.0033333 k( 85) = ( 0.7737223 0.5000000 0.2262777), wk = 0.0033333 k( 86) = ( 0.7673567 0.5000000 0.2326433), wk = 0.0033333 k( 87) = ( 0.7609911 0.5000000 0.2390089), wk = 0.0033333 k( 88) = ( 0.7546254 0.5000000 0.2453746), wk = 0.0033333 k( 89) = ( 0.7482598 0.5000000 0.2517402), wk = 0.0033333 k( 90) = ( 0.7418942 0.5000000 0.2581058), wk = 0.0033333 k( 91) = ( 0.7355285 0.5000000 0.2644715), wk = 0.0033333 k( 92) = ( 0.7291629 0.5000000 0.2708371), wk = 0.0033333 k( 93) = ( 0.7227972 0.5000000 0.2772027), wk = 0.0033333 k( 94) = ( 0.7164316 0.5000000 0.2835684), wk = 0.0033333 k( 95) = ( 0.7100660 0.5000000 0.2899340), wk = 0.0033333 k( 96) = ( 0.7037003 0.5000000 0.2962997), wk = 0.0033333 k( 97) = ( 0.6973347 0.5000000 0.3026653), wk = 0.0033333 k( 98) = ( 0.6909691 0.5000000 0.3090309), wk = 0.0033333 k( 99) = ( 0.6846034 0.5000000 0.3153966), wk = 0.0033333 k( 100) = ( 0.6782378 0.5000000 0.3217622), wk = 0.0033333 k( 101) = ( 0.6718722 0.5000000 0.3281278), wk = 0.0033333 k( 102) = ( 0.6655065 0.5000000 0.3344935), wk = 0.0033333 k( 103) = ( 0.6591409 0.5000000 0.3408591), wk = 0.0033333 k( 104) = ( 0.6527753 0.5000000 0.3472247), wk = 0.0033333 k( 105) = ( 0.6464096 0.5000000 0.3535904), wk = 0.0033333 k( 106) = ( 0.6400440 0.5000000 0.3599560), wk = 0.0033333 k( 107) = ( 0.6336783 0.5000000 0.3663216), wk = 0.0033333 k( 108) = ( 0.6273127 0.5000000 0.3726873), wk = 0.0033333 k( 109) = ( 0.6209471 0.5000000 0.3790529), wk = 0.0033333 k( 110) = ( 0.6145814 0.5000000 0.3854186), wk = 0.0033333 k( 111) = ( 0.6082158 0.5000000 0.3917842), wk = 0.0033333 k( 112) = ( 0.6018502 0.5000000 0.3981498), wk = 0.0033333 k( 113) = ( 0.5954845 0.5000000 0.4045155), wk = 0.0033333 k( 114) = ( 0.5891189 0.5000000 0.4108811), wk = 0.0033333 k( 115) = ( 0.5827533 0.5000000 0.4172467), wk = 0.0033333 k( 116) = ( 0.5763876 0.5000000 0.4236124), wk = 0.0033333 k( 117) = ( 0.5700220 0.5000000 0.4299780), wk = 0.0033333 k( 118) = ( 0.5636564 0.5000000 0.4363436), wk = 0.0033333 k( 119) = ( 0.5572907 0.5000000 0.4427093), wk = 0.0033333 k( 120) = ( 0.5509251 0.5000000 0.4490749), wk = 0.0033333 k( 121) = ( 0.5445594 0.5000000 0.4554405), wk = 0.0033333 k( 122) = ( 0.5381938 0.5000000 0.4618062), wk = 0.0033333 k( 123) = ( 0.5318282 0.5000000 0.4681718), wk = 0.0033333 k( 124) = ( 0.5254625 0.5000000 0.4745375), wk = 0.0033333 k( 125) = ( 0.5190969 0.5000000 0.4809031), wk = 0.0033333 k( 126) = ( 0.5127313 0.5000000 0.4872687), wk = 0.0033333 k( 127) = ( 0.5063656 0.5000000 0.4936344), wk = 0.0033333 k( 128) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 129) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 130) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0033333 k( 131) = ( 0.4523810 0.4523810 0.4523809), wk = 0.0033333 k( 132) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0033333 k( 133) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0033333 k( 134) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0033333 k( 135) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0033333 k( 136) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033333 k( 137) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0033333 k( 138) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0033333 k( 139) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0033333 k( 140) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0033333 k( 141) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0033333 k( 142) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0033333 k( 143) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0033333 k( 144) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0033333 k( 145) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0033333 k( 146) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0033333 k( 147) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0033333 k( 148) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0033333 k( 149) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0033333 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 152) = ( 0.0063122 -0.0000000 -0.0063122), wk = 0.0033333 k( 153) = ( 0.0126244 -0.0000000 -0.0126244), wk = 0.0033333 k( 154) = ( 0.0189366 -0.0000000 -0.0189366), wk = 0.0033333 k( 155) = ( 0.0252488 -0.0000000 -0.0252488), wk = 0.0033333 k( 156) = ( 0.0315610 -0.0000000 -0.0315610), wk = 0.0033333 k( 157) = ( 0.0378732 -0.0000000 -0.0378732), wk = 0.0033333 k( 158) = ( 0.0441854 0.0000000 -0.0441854), wk = 0.0033333 k( 159) = ( 0.0504976 -0.0000000 -0.0504976), wk = 0.0033333 k( 160) = ( 0.0568099 -0.0000000 -0.0568099), wk = 0.0033333 k( 161) = ( 0.0631221 -0.0000000 -0.0631221), wk = 0.0033333 k( 162) = ( 0.0694343 -0.0000000 -0.0694343), wk = 0.0033333 k( 163) = ( 0.0757465 -0.0000000 -0.0757465), wk = 0.0033333 k( 164) = ( 0.0820587 -0.0000000 -0.0820587), wk = 0.0033333 k( 165) = ( 0.0883709 0.0000000 -0.0883709), wk = 0.0033333 k( 166) = ( 0.0946831 -0.0000000 -0.0946831), wk = 0.0033333 k( 167) = ( 0.1009953 -0.0000000 -0.1009953), wk = 0.0033333 k( 168) = ( 0.1073075 -0.0000000 -0.1073075), wk = 0.0033333 k( 169) = ( 0.1136197 -0.0000000 -0.1136197), wk = 0.0033333 k( 170) = ( 0.1199319 -0.0000000 -0.1199319), wk = 0.0033333 k( 171) = ( 0.1262441 -0.0000000 -0.1262441), wk = 0.0033333 k( 172) = ( 0.1325563 0.0000000 -0.1325563), wk = 0.0033333 k( 173) = ( 0.1388685 -0.0000000 -0.1388685), wk = 0.0033333 k( 174) = ( 0.1451807 -0.0000000 -0.1451807), wk = 0.0033333 k( 175) = ( 0.1514929 -0.0000000 -0.1514929), wk = 0.0033333 k( 176) = ( 0.1578051 0.0000000 -0.1578051), wk = 0.0033333 k( 177) = ( 0.1641173 -0.0000000 -0.1641173), wk = 0.0033333 k( 178) = ( 0.1704296 -0.0000000 -0.1704296), wk = 0.0033333 k( 179) = ( 0.1767418 0.0000000 -0.1767418), wk = 0.0033333 k( 180) = ( 0.1830540 -0.0000000 -0.1830540), wk = 0.0033333 k( 181) = ( 0.1893662 -0.0000000 -0.1893662), wk = 0.0033333 k( 182) = ( 0.1956784 -0.0000000 -0.1956784), wk = 0.0033333 k( 183) = ( 0.2019906 -0.0000000 -0.2019906), wk = 0.0033333 k( 184) = ( 0.2083028 0.0000000 -0.2083028), wk = 0.0033333 k( 185) = ( 0.2146150 0.0000000 -0.2146150), wk = 0.0033333 k( 186) = ( 0.2209272 -0.0000000 -0.2209272), wk = 0.0033333 k( 187) = ( 0.2272394 -0.0000000 -0.2272394), wk = 0.0033333 k( 188) = ( 0.2335516 -0.0000000 -0.2335516), wk = 0.0033333 k( 189) = ( 0.2398638 -0.0000000 -0.2398638), wk = 0.0033333 k( 190) = ( 0.2461760 -0.0000000 -0.2461760), wk = 0.0033333 k( 191) = ( 0.2524882 -0.0000000 -0.2524882), wk = 0.0033333 k( 192) = ( 0.2588004 -0.0000000 -0.2588004), wk = 0.0033333 k( 193) = ( 0.2651126 0.0000000 -0.2651126), wk = 0.0033333 k( 194) = ( 0.2714248 -0.0000000 -0.2714248), wk = 0.0033333 k( 195) = ( 0.2777370 -0.0000000 -0.2777370), wk = 0.0033333 k( 196) = ( 0.2840492 -0.0000000 -0.2840493), wk = 0.0033333 k( 197) = ( 0.2903615 -0.0000000 -0.2903615), wk = 0.0033333 k( 198) = ( 0.2966737 -0.0000000 -0.2966737), wk = 0.0033333 k( 199) = ( 0.3029859 -0.0000000 -0.3029859), wk = 0.0033333 k( 200) = ( 0.3092981 0.0000000 -0.3092981), wk = 0.0033333 k( 201) = ( 0.3156103 0.0000000 -0.3156103), wk = 0.0033333 k( 202) = ( 0.3219225 -0.0000000 -0.3219225), wk = 0.0033333 k( 203) = ( 0.3282347 -0.0000000 -0.3282347), wk = 0.0033333 k( 204) = ( 0.3345469 -0.0000000 -0.3345469), wk = 0.0033333 k( 205) = ( 0.3408591 -0.0000000 -0.3408591), wk = 0.0033333 k( 206) = ( 0.6591409 0.3408591 0.0000000), wk = 0.0033333 k( 207) = ( 0.6527753 0.3472247 -0.0000000), wk = 0.0033333 k( 208) = ( 0.6464096 0.3535904 -0.0000000), wk = 0.0033333 k( 209) = ( 0.6400440 0.3599560 -0.0000000), wk = 0.0033333 k( 210) = ( 0.6336783 0.3663216 -0.0000000), wk = 0.0033333 k( 211) = ( 0.6273127 0.3726873 -0.0000000), wk = 0.0033333 k( 212) = ( 0.6209471 0.3790529 -0.0000000), wk = 0.0033333 k( 213) = ( 0.6145814 0.3854186 -0.0000000), wk = 0.0033333 k( 214) = ( 0.6082158 0.3917842 -0.0000000), wk = 0.0033333 k( 215) = ( 0.6018502 0.3981498 0.0000000), wk = 0.0033333 k( 216) = ( 0.5954845 0.4045155 -0.0000000), wk = 0.0033333 k( 217) = ( 0.5891189 0.4108811 -0.0000000), wk = 0.0033333 k( 218) = ( 0.5827533 0.4172467 -0.0000000), wk = 0.0033333 k( 219) = ( 0.5763876 0.4236124 -0.0000000), wk = 0.0033333 k( 220) = ( 0.5700220 0.4299780 -0.0000000), wk = 0.0033333 k( 221) = ( 0.5636564 0.4363436 -0.0000000), wk = 0.0033333 k( 222) = ( 0.5572907 0.4427093 -0.0000000), wk = 0.0033333 k( 223) = ( 0.5509251 0.4490749 -0.0000000), wk = 0.0033333 k( 224) = ( 0.5445594 0.4554405 0.0000000), wk = 0.0033333 k( 225) = ( 0.5381938 0.4618062 0.0000000), wk = 0.0033333 k( 226) = ( 0.5318282 0.4681718 -0.0000000), wk = 0.0033333 k( 227) = ( 0.5254625 0.4745375 -0.0000000), wk = 0.0033333 k( 228) = ( 0.5190969 0.4809031 -0.0000000), wk = 0.0033333 k( 229) = ( 0.5127313 0.4872687 0.0000000), wk = 0.0033333 k( 230) = ( 0.5063656 0.4936344 0.0000000), wk = 0.0033333 k( 231) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 232) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 233) = ( 0.5198926 0.5198926 0.0227148), wk = 0.0033333 k( 234) = ( 0.5397852 0.5397852 0.0454295), wk = 0.0033333 k( 235) = ( 0.5596778 0.5596778 0.0681443), wk = 0.0033333 k( 236) = ( 0.5795704 0.5795704 0.0908591), wk = 0.0033333 k( 237) = ( 0.5994631 0.5994631 0.1135739), wk = 0.0033333 k( 238) = ( 0.6193557 0.6193557 0.1362887), wk = 0.0033333 k( 239) = ( 0.6392483 0.6392483 0.1590034), wk = 0.0033333 k( 240) = ( 0.6591409 0.6591409 0.1817182), wk = 0.0033333 k( 241) = ( 0.6591409 0.6591409 0.1817182), wk = 0.0033333 k( 242) = ( 0.6555241 0.6555241 0.1889519), wk = 0.0033333 k( 243) = ( 0.6519072 0.6519072 0.1961856), wk = 0.0033333 k( 244) = ( 0.6482904 0.6482904 0.2034192), wk = 0.0033333 k( 245) = ( 0.6446735 0.6446735 0.2106529), wk = 0.0033333 k( 246) = ( 0.6410567 0.6410567 0.2178866), wk = 0.0033333 k( 247) = ( 0.6374399 0.6374399 0.2251203), wk = 0.0033333 k( 248) = ( 0.6338230 0.6338230 0.2323539), wk = 0.0033333 k( 249) = ( 0.6302062 0.6302062 0.2395876), wk = 0.0033333 k( 250) = ( 0.6265894 0.6265894 0.2468213), wk = 0.0033333 k( 251) = ( 0.6229725 0.6229725 0.2540550), wk = 0.0033333 k( 252) = ( 0.6193557 0.6193557 0.2612887), wk = 0.0033333 k( 253) = ( 0.6157388 0.6157388 0.2685223), wk = 0.0033333 k( 254) = ( 0.6121220 0.6121220 0.2757560), wk = 0.0033333 k( 255) = ( 0.6085052 0.6085052 0.2829897), wk = 0.0033333 k( 256) = ( 0.6048883 0.6048883 0.2902234), wk = 0.0033333 k( 257) = ( 0.6012715 0.6012715 0.2974570), wk = 0.0033333 k( 258) = ( 0.5976546 0.5976546 0.3046907), wk = 0.0033333 k( 259) = ( 0.5940378 0.5940378 0.3119244), wk = 0.0033333 k( 260) = ( 0.5904210 0.5904210 0.3191581), wk = 0.0033333 k( 261) = ( 0.5868041 0.5868041 0.3263917), wk = 0.0033333 k( 262) = ( 0.5831873 0.5831873 0.3336254), wk = 0.0033333 k( 263) = ( 0.5795704 0.5795704 0.3408591), wk = 0.0033333 k( 264) = ( 0.5759536 0.5759536 0.3480928), wk = 0.0033333 k( 265) = ( 0.5723368 0.5723368 0.3553265), wk = 0.0033333 k( 266) = ( 0.5687199 0.5687199 0.3625601), wk = 0.0033333 k( 267) = ( 0.5651031 0.5651031 0.3697938), wk = 0.0033333 k( 268) = ( 0.5614862 0.5614862 0.3770275), wk = 0.0033333 k( 269) = ( 0.5578694 0.5578694 0.3842612), wk = 0.0033333 k( 270) = ( 0.5542526 0.5542526 0.3914948), wk = 0.0033333 k( 271) = ( 0.5506357 0.5506357 0.3987285), wk = 0.0033333 k( 272) = ( 0.5470189 0.5470189 0.4059622), wk = 0.0033333 k( 273) = ( 0.5434021 0.5434021 0.4131959), wk = 0.0033333 k( 274) = ( 0.5397852 0.5397852 0.4204295), wk = 0.0033333 k( 275) = ( 0.5361684 0.5361684 0.4276632), wk = 0.0033333 k( 276) = ( 0.5325515 0.5325515 0.4348969), wk = 0.0033333 k( 277) = ( 0.5289347 0.5289347 0.4421306), wk = 0.0033333 k( 278) = ( 0.5253179 0.5253179 0.4493643), wk = 0.0033333 k( 279) = ( 0.5217010 0.5217010 0.4565979), wk = 0.0033333 k( 280) = ( 0.5180842 0.5180842 0.4638316), wk = 0.0033333 k( 281) = ( 0.5144673 0.5144673 0.4710653), wk = 0.0033333 k( 282) = ( 0.5108505 0.5108505 0.4782990), wk = 0.0033333 k( 283) = ( 0.5072337 0.5072337 0.4855327), wk = 0.0033333 k( 284) = ( 0.5036168 0.5036168 0.4927663), wk = 0.0033333 k( 285) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 286) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033333 k( 287) = ( 0.5227344 0.0243471 0.0243471), wk = 0.0033333 k( 288) = ( 0.5454688 0.0486942 0.0486942), wk = 0.0033333 k( 289) = ( 0.5682032 0.0730412 0.0730412), wk = 0.0033333 k( 290) = ( 0.5909376 0.0973883 0.0973883), wk = 0.0033333 k( 291) = ( 0.6136721 0.1217354 0.1217354), wk = 0.0033333 k( 292) = ( 0.6364065 0.1460825 0.1460825), wk = 0.0033333 k( 293) = ( 0.6591409 0.1704296 0.1704296), wk = 0.0033333 k( 294) = ( 0.6818753 0.1947766 0.1947766), wk = 0.0033333 k( 295) = ( 0.7046097 0.2191237 0.2191237), wk = 0.0033333 k( 296) = ( 0.7273441 0.2434708 0.2434708), wk = 0.0033333 k( 297) = ( 0.7500786 0.2678179 0.2678179), wk = 0.0033333 k( 298) = ( 0.7728130 0.2921649 0.2921649), wk = 0.0033333 k( 299) = ( 0.7955474 0.3165120 0.3165120), wk = 0.0033333 k( 300) = ( 0.8182818 0.3408591 0.3408591), wk = 0.0033333 Dense grid: 70331 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 28459 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 208, 40) NL pseudopotentials 0.18 Mb ( 104, 116) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.01 Mb ( 1954) G-vector shells 0.01 Mb ( 1651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 208, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 116, 2, 40) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Sr2IN.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.6 secs Computing kpt #: 2 total cpu time spent up to now is 4.3 secs Computing kpt #: 3 total cpu time spent up to now is 4.9 secs Computing kpt #: 4 total cpu time spent up to now is 5.4 secs Computing kpt #: 5 total cpu time spent up to now is 6.0 secs Computing kpt #: 6 total cpu time spent up to now is 6.5 secs Computing kpt #: 7 total cpu time spent up to now is 7.1 secs Computing kpt #: 8 total cpu time spent up to now is 7.6 secs Computing kpt #: 9 total cpu time spent up to now is 8.2 secs Computing kpt #: 10 total cpu time spent up to now is 8.8 secs Computing kpt #: 11 total cpu time spent up to now is 9.3 secs Computing kpt #: 12 total cpu time spent up to now is 9.9 secs Computing kpt #: 13 total cpu time spent up to now is 10.4 secs Computing kpt #: 14 total cpu time spent up to now is 11.0 secs Computing kpt #: 15 total cpu time spent up to now is 11.6 secs Computing kpt #: 16 total cpu time spent up to now is 12.1 secs Computing kpt #: 17 total cpu time spent up to now is 12.6 secs Computing kpt #: 18 total cpu time spent up to now is 13.2 secs Computing kpt #: 19 total cpu time spent up to now is 13.7 secs Computing kpt #: 20 total cpu time spent up to now is 14.3 secs Computing kpt #: 21 total cpu time spent up to now is 14.8 secs Computing kpt #: 22 total cpu time spent up to now is 15.4 secs Computing kpt #: 23 total cpu time spent up to now is 15.9 secs Computing kpt #: 24 total cpu time spent up to now is 16.5 secs Computing kpt #: 25 total cpu time spent up to now is 17.0 secs Computing kpt #: 26 total cpu time spent up to now is 17.6 secs Computing kpt #: 27 total cpu time spent up to now is 18.1 secs Computing kpt #: 28 total cpu time spent up to now is 18.7 secs Computing kpt #: 29 total cpu time spent up to now is 19.2 secs Computing kpt #: 30 total cpu time spent up to now is 19.8 secs Computing kpt #: 31 total cpu time spent up to now is 20.4 secs Computing kpt #: 32 total cpu time spent up to now is 20.9 secs Computing kpt #: 33 total cpu time spent up to now is 21.5 secs Computing kpt #: 34 total cpu time spent up to now is 22.0 secs Computing kpt #: 35 total cpu time spent up to now is 22.6 secs Computing kpt #: 36 total cpu time spent up to now is 23.1 secs Computing kpt #: 37 total cpu time spent up to now is 23.7 secs Computing kpt #: 38 total cpu time spent up to now is 24.3 secs Computing kpt #: 39 total cpu time spent up to now is 24.9 secs Computing kpt #: 40 total cpu time spent up to now is 25.4 secs Computing kpt #: 41 total cpu time spent up to now is 26.1 secs Computing kpt #: 42 total cpu time spent up to now is 26.7 secs Computing kpt #: 43 total cpu time spent up to now is 27.4 secs Computing kpt #: 44 total cpu time spent up to now is 28.0 secs Computing kpt #: 45 total cpu time spent up to now is 28.7 secs Computing kpt #: 46 total cpu time spent up to now is 29.3 secs Computing kpt #: 47 total cpu time spent up to now is 30.0 secs Computing kpt #: 48 total cpu time spent up to now is 30.7 secs Computing kpt #: 49 total cpu time spent up to now is 31.3 secs Computing kpt #: 50 total cpu time spent up to now is 31.9 secs Computing kpt #: 51 total cpu time spent up to now is 32.5 secs Computing kpt #: 52 total cpu time spent up to now is 33.1 secs Computing kpt #: 53 total cpu time spent up to now is 33.6 secs Computing kpt #: 54 total cpu time spent up to now is 34.2 secs Computing kpt #: 55 total cpu time spent up to now is 34.8 secs Computing kpt #: 56 total cpu time spent up to now is 35.3 secs Computing kpt #: 57 total cpu time spent up to now is 35.9 secs Computing kpt #: 58 total cpu time spent up to now is 36.4 secs Computing kpt #: 59 total cpu time spent up to now is 37.0 secs Computing kpt #: 60 total cpu time spent up to now is 37.7 secs Computing kpt #: 61 total cpu time spent up to now is 38.3 secs Computing kpt #: 62 total cpu time spent up to now is 38.8 secs Computing kpt #: 63 total cpu time spent up to now is 39.4 secs Computing kpt #: 64 total cpu time spent up to now is 40.0 secs Computing kpt #: 65 total cpu time spent up to now is 40.6 secs Computing kpt #: 66 total cpu time spent up to now is 41.3 secs Computing kpt #: 67 total cpu time spent up to now is 41.9 secs Computing kpt #: 68 total cpu time spent up to now is 42.5 secs Computing kpt #: 69 total cpu time spent up to now is 43.1 secs Computing kpt #: 70 total cpu time spent up to now is 43.6 secs Computing kpt #: 71 total cpu time spent up to now is 44.2 secs Computing kpt #: 72 total cpu time spent up to now is 44.7 secs Computing kpt #: 73 total cpu time spent up to now is 45.3 secs Computing kpt #: 74 total cpu time spent up to now is 45.8 secs Computing kpt #: 75 total cpu time spent up to now is 46.3 secs Computing kpt #: 76 total cpu time spent up to now is 46.9 secs Computing kpt #: 77 total cpu time spent up to now is 47.4 secs Computing kpt #: 78 total cpu time spent up to now is 48.0 secs Computing kpt #: 79 total cpu time spent up to now is 48.5 secs Computing kpt #: 80 total cpu time spent up to now is 49.0 secs Computing kpt #: 81 total cpu time spent up to now is 49.6 secs Computing kpt #: 82 total cpu time spent up to now is 50.2 secs Computing kpt #: 83 total cpu time spent up to now is 50.7 secs Computing kpt #: 84 total cpu time spent up to now is 51.3 secs Computing kpt #: 85 total cpu time spent up to now is 51.8 secs Computing kpt #: 86 total cpu time spent up to now is 52.4 secs Computing kpt #: 87 total cpu time spent up to now is 53.0 secs Computing kpt #: 88 total cpu time spent up to now is 53.5 secs Computing kpt #: 89 total cpu time spent up to now is 54.1 secs Computing kpt #: 90 total cpu time spent up to now is 54.6 secs Computing kpt #: 91 total cpu time spent up to now is 55.2 secs Computing kpt #: 92 total cpu time spent up to now is 55.7 secs Computing kpt #: 93 total cpu time spent up to now is 56.2 secs Computing kpt #: 94 total cpu time spent up to now is 56.8 secs Computing kpt #: 95 total cpu time spent up to now is 57.4 secs Computing kpt #: 96 total cpu time spent up to now is 57.9 secs Computing kpt #: 97 total cpu time spent up to now is 58.5 secs Computing kpt #: 98 total cpu time spent up to now is 59.0 secs Computing kpt #: 99 total cpu time spent up to now is 59.6 secs Computing kpt #: 100 total cpu time spent up to now is 60.1 secs Computing kpt #: 101 total cpu time spent up to now is 60.7 secs Computing kpt #: 102 total cpu time spent up to now is 61.3 secs Computing kpt #: 103 total cpu time spent up to now is 61.8 secs Computing kpt #: 104 total cpu time spent up to now is 62.4 secs Computing kpt #: 105 total cpu time spent up to now is 63.0 secs Computing kpt #: 106 total cpu time spent up to now is 63.6 secs Computing kpt #: 107 total cpu time spent up to now is 64.1 secs Computing kpt #: 108 total cpu time spent up to now is 64.7 secs Computing kpt #: 109 total cpu time spent up to now is 65.3 secs Computing kpt #: 110 total cpu time spent up to now is 65.8 secs Computing kpt #: 111 total cpu time spent up to now is 66.4 secs Computing kpt #: 112 total cpu time spent up to now is 67.0 secs Computing kpt #: 113 total cpu time spent up to now is 67.5 secs Computing kpt #: 114 total cpu time spent up to now is 68.1 secs Computing kpt #: 115 total cpu time spent up to now is 68.6 secs Computing kpt #: 116 total cpu time spent up to now is 69.2 secs Computing kpt #: 117 total cpu time spent up to now is 69.8 secs Computing kpt #: 118 total cpu time spent up to now is 70.3 secs Computing kpt #: 119 total cpu time spent up to now is 70.9 secs Computing kpt #: 120 total cpu time spent up to now is 71.4 secs Computing kpt #: 121 total cpu time spent up to now is 72.0 secs Computing kpt #: 122 total cpu time spent up to now is 73.2 secs Computing kpt #: 123 total cpu time spent up to now is 74.0 secs Computing kpt #: 124 total cpu time spent up to now is 74.6 secs Computing kpt #: 125 total cpu time spent up to now is 75.1 secs Computing kpt #: 126 total cpu time spent up to now is 75.7 secs Computing kpt #: 127 total cpu time spent up to now is 76.2 secs Computing kpt #: 128 total cpu time spent up to now is 76.8 secs Computing kpt #: 129 total cpu time spent up to now is 77.4 secs Computing kpt #: 130 total cpu time spent up to now is 77.9 secs Computing kpt #: 131 total cpu time spent up to now is 78.5 secs Computing kpt #: 132 total cpu time spent up to now is 79.0 secs Computing kpt #: 133 total cpu time spent up to now is 79.6 secs Computing kpt #: 134 total cpu time spent up to now is 80.1 secs Computing kpt #: 135 total cpu time spent up to now is 80.7 secs Computing kpt #: 136 total cpu time spent up to now is 81.3 secs Computing kpt #: 137 total cpu time spent up to now is 81.8 secs Computing kpt #: 138 total cpu time spent up to now is 82.4 secs Computing kpt #: 139 total cpu time spent up to now is 83.1 secs Computing kpt #: 140 total cpu time spent up to now is 83.9 secs Computing kpt #: 141 total cpu time spent up to now is 84.6 secs Computing kpt #: 142 total cpu time spent up to now is 85.2 secs Computing kpt #: 143 total cpu time spent up to now is 85.7 secs Computing kpt #: 144 total cpu time spent up to now is 86.2 secs Computing kpt #: 145 total cpu time spent up to now is 86.8 secs Computing kpt #: 146 total cpu time spent up to now is 87.8 secs Computing kpt #: 147 total cpu time spent up to now is 88.3 secs Computing kpt #: 148 total cpu time spent up to now is 88.9 secs Computing kpt #: 149 total cpu time spent up to now is 89.4 secs Computing kpt #: 150 total cpu time spent up to now is 89.9 secs Computing kpt #: 151 total cpu time spent up to now is 90.5 secs Computing kpt #: 152 total cpu time spent up to now is 91.0 secs Computing kpt #: 153 total cpu time spent up to now is 91.6 secs Computing kpt #: 154 total cpu time spent up to now is 92.1 secs Computing kpt #: 155 total cpu time spent up to now is 92.7 secs Computing kpt #: 156 total cpu time spent up to now is 93.3 secs Computing kpt #: 157 total cpu time spent up to now is 93.8 secs Computing kpt #: 158 total cpu time spent up to now is 94.4 secs Computing kpt #: 159 total cpu time spent up to now is 94.9 secs Computing kpt #: 160 total cpu time spent up to now is 95.5 secs Computing kpt #: 161 total cpu time spent up to now is 96.0 secs Computing kpt #: 162 total cpu time spent up to now is 96.6 secs Computing kpt #: 163 total cpu time spent up to now is 97.2 secs Computing kpt #: 164 total cpu time spent up to now is 97.7 secs Computing kpt #: 165 total cpu time spent up to now is 98.3 secs Computing kpt #: 166 total cpu time spent up to now is 98.9 secs Computing kpt #: 167 total cpu time spent up to now is 99.4 secs Computing kpt #: 168 total cpu time spent up to now is 100.1 secs Computing kpt #: 169 total cpu time spent up to now is 100.7 secs Computing kpt #: 170 total cpu time spent up to now is 101.3 secs Computing kpt #: 171 total cpu time spent up to now is 101.8 secs Computing kpt #: 172 total cpu time spent up to now is 102.6 secs Computing kpt #: 173 total cpu time spent up to now is 103.2 secs Computing kpt #: 174 total cpu time spent up to now is 103.8 secs Computing kpt #: 175 total cpu time spent up to now is 104.4 secs Computing kpt #: 176 total cpu time spent up to now is 105.0 secs Computing kpt #: 177 total cpu time spent up to now is 105.5 secs Computing kpt #: 178 total cpu time spent up to now is 106.1 secs Computing kpt #: 179 total cpu time spent up to now is 106.7 secs Computing kpt #: 180 total cpu time spent up to now is 107.2 secs Computing kpt #: 181 total cpu time spent up to now is 107.8 secs Computing kpt #: 182 total cpu time spent up to now is 108.3 secs Computing kpt #: 183 total cpu time spent up to now is 108.9 secs Computing kpt #: 184 total cpu time spent up to now is 109.4 secs Computing kpt #: 185 total cpu time spent up to now is 110.0 secs Computing kpt #: 186 total cpu time spent up to now is 110.5 secs Computing kpt #: 187 total cpu time spent up to now is 111.0 secs Computing kpt #: 188 total cpu time spent up to now is 111.6 secs Computing kpt #: 189 total cpu time spent up to now is 112.1 secs Computing kpt #: 190 total cpu time spent up to now is 112.7 secs Computing kpt #: 191 total cpu time spent up to now is 113.4 secs Computing kpt #: 192 total cpu time spent up to now is 113.9 secs Computing kpt #: 193 total cpu time spent up to now is 114.5 secs Computing kpt #: 194 total cpu time spent up to now is 115.1 secs Computing kpt #: 195 total cpu time spent up to now is 115.6 secs Computing kpt #: 196 total cpu time spent up to now is 116.2 secs Computing kpt #: 197 total cpu time spent up to now is 116.7 secs Computing kpt #: 198 total cpu time spent up to now is 117.3 secs Computing kpt #: 199 total cpu time spent up to now is 117.8 secs Computing kpt #: 200 total cpu time spent up to now is 118.4 secs Computing kpt #: 201 total cpu time spent up to now is 119.0 secs Computing kpt #: 202 total cpu time spent up to now is 119.5 secs Computing kpt #: 203 total cpu time spent up to now is 120.1 secs Computing kpt #: 204 total cpu time spent up to now is 120.6 secs Computing kpt #: 205 total cpu time spent up to now is 121.2 secs Computing kpt #: 206 total cpu time spent up to now is 121.7 secs Computing kpt #: 207 total cpu time spent up to now is 122.3 secs Computing kpt #: 208 total cpu time spent up to now is 122.8 secs Computing kpt #: 209 total cpu time spent up to now is 123.5 secs Computing kpt #: 210 total cpu time spent up to now is 124.2 secs Computing kpt #: 211 total cpu time spent up to now is 124.8 secs Computing kpt #: 212 total cpu time spent up to now is 125.5 secs Computing kpt #: 213 total cpu time spent up to now is 126.0 secs Computing kpt #: 214 total cpu time spent up to now is 126.7 secs Computing kpt #: 215 total cpu time spent up to now is 127.3 secs Computing kpt #: 216 total cpu time spent up to now is 127.9 secs Computing kpt #: 217 total cpu time spent up to now is 128.5 secs Computing kpt #: 218 total cpu time spent up to now is 129.0 secs Computing kpt #: 219 total cpu time spent up to now is 129.6 secs Computing kpt #: 220 total cpu time spent up to now is 130.3 secs Computing kpt #: 221 total cpu time spent up to now is 130.9 secs Computing kpt #: 222 total cpu time spent up to now is 131.6 secs Computing kpt #: 223 total cpu time spent up to now is 132.3 secs Computing kpt #: 224 total cpu time spent up to now is 133.0 secs Computing kpt #: 225 total cpu time spent up to now is 133.6 secs Computing kpt #: 226 total cpu time spent up to now is 134.3 secs Computing kpt #: 227 total cpu time spent up to now is 135.0 secs Computing kpt #: 228 total cpu time spent up to now is 135.7 secs Computing kpt #: 229 total cpu time spent up to now is 136.3 secs Computing kpt #: 230 total cpu time spent up to now is 137.0 secs Computing kpt #: 231 total cpu time spent up to now is 137.7 secs Computing kpt #: 232 total cpu time spent up to now is 138.3 secs Computing kpt #: 233 total cpu time spent up to now is 139.0 secs Computing kpt #: 234 total cpu time spent up to now is 139.7 secs Computing kpt #: 235 total cpu time spent up to now is 140.4 secs Computing kpt #: 236 total cpu time spent up to now is 141.1 secs Computing kpt #: 237 total cpu time spent up to now is 141.8 secs Computing kpt #: 238 total cpu time spent up to now is 142.5 secs Computing kpt #: 239 total cpu time spent up to now is 143.1 secs Computing kpt #: 240 total cpu time spent up to now is 143.8 secs Computing kpt #: 241 total cpu time spent up to now is 144.5 secs Computing kpt #: 242 total cpu time spent up to now is 145.2 secs Computing kpt #: 243 total cpu time spent up to now is 145.8 secs Computing kpt #: 244 total cpu time spent up to now is 146.4 secs Computing kpt #: 245 total cpu time spent up to now is 147.0 secs Computing kpt #: 246 total cpu time spent up to now is 147.6 secs Computing kpt #: 247 total cpu time spent up to now is 148.2 secs Computing kpt #: 248 total cpu time spent up to now is 148.8 secs Computing kpt #: 249 total cpu time spent up to now is 149.3 secs Computing kpt #: 250 total cpu time spent up to now is 149.9 secs Computing kpt #: 251 total cpu time spent up to now is 150.5 secs Computing kpt #: 252 total cpu time spent up to now is 151.0 secs Computing kpt #: 253 total cpu time spent up to now is 151.6 secs Computing kpt #: 254 total cpu time spent up to now is 152.2 secs Computing kpt #: 255 total cpu time spent up to now is 152.7 secs Computing kpt #: 256 total cpu time spent up to now is 153.3 secs Computing kpt #: 257 total cpu time spent up to now is 153.8 secs Computing kpt #: 258 total cpu time spent up to now is 154.4 secs Computing kpt #: 259 total cpu time spent up to now is 154.9 secs Computing kpt #: 260 total cpu time spent up to now is 155.5 secs Computing kpt #: 261 total cpu time spent up to now is 156.0 secs Computing kpt #: 262 total cpu time spent up to now is 156.6 secs Computing kpt #: 263 total cpu time spent up to now is 157.1 secs Computing kpt #: 264 total cpu time spent up to now is 157.7 secs Computing kpt #: 265 total cpu time spent up to now is 158.2 secs Computing kpt #: 266 total cpu time spent up to now is 158.7 secs Computing kpt #: 267 total cpu time spent up to now is 159.3 secs Computing kpt #: 268 total cpu time spent up to now is 159.8 secs Computing kpt #: 269 total cpu time spent up to now is 160.4 secs Computing kpt #: 270 total cpu time spent up to now is 161.0 secs Computing kpt #: 271 total cpu time spent up to now is 161.5 secs Computing kpt #: 272 total cpu time spent up to now is 162.1 secs Computing kpt #: 273 total cpu time spent up to now is 162.7 secs Computing kpt #: 274 total cpu time spent up to now is 163.3 secs Computing kpt #: 275 total cpu time spent up to now is 163.9 secs Computing kpt #: 276 total cpu time spent up to now is 164.5 secs Computing kpt #: 277 total cpu time spent up to now is 165.0 secs Computing kpt #: 278 total cpu time spent up to now is 165.6 secs Computing kpt #: 279 total cpu time spent up to now is 166.3 secs Computing kpt #: 280 total cpu time spent up to now is 167.0 secs Computing kpt #: 281 total cpu time spent up to now is 167.5 secs Computing kpt #: 282 total cpu time spent up to now is 168.1 secs Computing kpt #: 283 total cpu time spent up to now is 168.6 secs Computing kpt #: 284 total cpu time spent up to now is 169.3 secs Computing kpt #: 285 total cpu time spent up to now is 169.9 secs Computing kpt #: 286 total cpu time spent up to now is 170.6 secs Computing kpt #: 287 total cpu time spent up to now is 171.2 secs Computing kpt #: 288 total cpu time spent up to now is 171.9 secs Computing kpt #: 289 total cpu time spent up to now is 172.5 secs Computing kpt #: 290 total cpu time spent up to now is 173.2 secs Computing kpt #: 291 total cpu time spent up to now is 173.9 secs Computing kpt #: 292 total cpu time spent up to now is 174.5 secs Computing kpt #: 293 total cpu time spent up to now is 175.2 secs Computing kpt #: 294 total cpu time spent up to now is 175.9 secs Computing kpt #: 295 total cpu time spent up to now is 176.6 secs Computing kpt #: 296 total cpu time spent up to now is 177.2 secs Computing kpt #: 297 total cpu time spent up to now is 177.9 secs Computing kpt #: 298 total cpu time spent up to now is 178.6 secs Computing kpt #: 299 total cpu time spent up to now is 179.3 secs Computing kpt #: 300 total cpu time spent up to now is 179.9 secs ethr = 3.13E-08, avg # of iterations = 18.8 total cpu time spent up to now is 179.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3511 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2718 -11.2718 -10.3898 -10.3898 -10.0383 -10.0383 -9.4218 -9.4218 -9.3594 -9.3594 -9.1053 -9.1053 -6.6326 -6.6326 -3.5256 -3.5256 0.9645 0.9645 2.0045 2.0045 2.4980 2.4980 7.2061 7.2061 8.1235 8.1235 8.1395 8.1395 8.6832 8.6832 8.6953 8.6953 9.2456 9.2456 9.7703 9.7703 k = 0.0109-0.0197-0.0119 ( 3506 PWs) bands (ev): -27.5904 -27.5904 -27.4345 -27.4345 -11.2721 -11.2721 -10.3904 -10.3904 -10.0384 -10.0384 -9.4224 -9.4224 -9.3596 -9.3596 -9.1055 -9.1055 -6.6315 -6.6315 -3.5256 -3.5256 0.9659 0.9659 2.0047 2.0047 2.4977 2.4977 7.2055 7.2055 8.1215 8.1215 8.1377 8.1377 8.6809 8.6809 8.6950 8.6950 9.2507 9.2507 9.7699 9.7699 k = 0.0217-0.0394-0.0238 ( 3510 PWs) bands (ev): -27.5901 -27.5901 -27.4344 -27.4344 -11.2732 -11.2732 -10.3923 -10.3923 -10.0387 -10.0387 -9.4241 -9.4241 -9.3603 -9.3603 -9.1059 -9.1059 -6.6284 -6.6284 -3.5253 -3.5253 0.9701 0.9701 2.0055 2.0055 2.4968 2.4968 7.2040 7.2040 8.1144 8.1144 8.1331 8.1331 8.6687 8.6687 8.6993 8.6993 9.2660 9.2660 9.7688 9.7688 k = 0.0326-0.0592-0.0357 ( 3512 PWs) bands (ev): -27.5897 -27.5897 -27.4344 -27.4344 -11.2749 -11.2749 -10.3953 -10.3953 -10.0393 -10.0393 -9.4270 -9.4270 -9.3615 -9.3615 -9.1066 -9.1066 -6.6231 -6.6231 -3.5249 -3.5249 0.9771 0.9771 2.0069 2.0069 2.4952 2.4952 7.2014 7.2014 8.1010 8.1010 8.1279 8.1279 8.6458 8.6458 8.7094 8.7094 9.2906 9.2906 9.7671 9.7671 k = 0.0435-0.0789-0.0475 ( 3510 PWs) bands (ev): -27.5890 -27.5890 -27.4342 -27.4342 -11.2773 -11.2773 -10.3995 -10.3995 -10.0400 -10.0400 -9.4309 -9.4309 -9.3631 -9.3631 -9.1075 -9.1075 -6.6159 -6.6159 -3.5243 -3.5243 0.9867 0.9867 2.0088 2.0088 2.4933 2.4933 7.1980 7.1980 8.0816 8.0816 8.1224 8.1224 8.6137 8.6137 8.7240 8.7240 9.3237 9.3237 9.7652 9.7652 k = 0.0543-0.0986-0.0594 ( 3509 PWs) bands (ev): -27.5882 -27.5882 -27.4341 -27.4341 -11.2804 -11.2804 -10.4050 -10.4050 -10.0409 -10.0409 -9.4360 -9.4360 -9.3652 -9.3652 -9.1087 -9.1087 -6.6067 -6.6067 -3.5235 -3.5235 0.9989 0.9989 2.0111 2.0111 2.4911 2.4911 7.1937 7.1937 8.0573 8.0573 8.1164 8.1164 8.5737 8.5737 8.7429 8.7429 9.3635 9.3635 9.7635 9.7635 k = 0.0652-0.1183-0.0713 ( 3513 PWs) bands (ev): -27.5871 -27.5871 -27.4340 -27.4340 -11.2842 -11.2842 -10.4116 -10.4116 -10.0418 -10.0418 -9.4422 -9.4422 -9.3677 -9.3677 -9.1100 -9.1100 -6.5958 -6.5958 -3.5225 -3.5225 1.0134 1.0134 2.0139 2.0139 2.4887 2.4887 7.1886 7.1886 8.0291 8.0291 8.1097 8.1097 8.5269 8.5269 8.7656 8.7656 9.4083 9.4083 9.7627 9.7627 k = 0.0761-0.1380-0.0832 ( 3518 PWs) bands (ev): -27.5859 -27.5859 -27.4338 -27.4338 -11.2887 -11.2887 -10.4193 -10.4193 -10.0429 -10.0429 -9.4493 -9.4493 -9.3706 -9.3706 -9.1115 -9.1115 -6.5832 -6.5832 -3.5213 -3.5213 1.0302 1.0302 2.0172 2.0172 2.4865 2.4865 7.1829 7.1829 7.9978 7.9978 8.1024 8.1024 8.4744 8.4744 8.7921 8.7921 9.4555 9.4555 9.7638 9.7638 k = 0.0870-0.1577-0.0951 ( 3524 PWs) bands (ev): -27.5845 -27.5845 -27.4336 -27.4336 -11.2940 -11.2940 -10.4281 -10.4281 -10.0440 -10.0440 -9.4574 -9.4574 -9.3739 -9.3739 -9.1131 -9.1131 -6.5690 -6.5690 -3.5200 -3.5200 1.0489 1.0489 2.0209 2.0209 2.4846 2.4846 7.1765 7.1765 7.9639 7.9639 8.0946 8.0946 8.4174 8.4174 8.8221 8.8221 9.5020 9.5020 9.7679 9.7679 k = 0.0978-0.1775-0.1070 ( 3529 PWs) bands (ev): -27.5830 -27.5830 -27.4334 -27.4334 -11.2999 -11.2999 -10.4379 -10.4379 -10.0450 -10.0450 -9.4665 -9.4665 -9.3775 -9.3775 -9.1149 -9.1149 -6.5534 -6.5534 -3.5184 -3.5184 1.0694 1.0694 2.0250 2.0250 2.4833 2.4833 7.1697 7.1697 7.9281 7.9281 8.0864 8.0864 8.3571 8.3571 8.8556 8.8556 9.5442 9.5442 9.7771 9.7771 k = 0.1087-0.1972-0.1189 ( 3538 PWs) bands (ev): -27.5812 -27.5812 -27.4331 -27.4331 -11.3066 -11.3066 -10.4488 -10.4488 -10.0460 -10.0460 -9.4764 -9.4764 -9.3815 -9.3815 -9.1167 -9.1167 -6.5366 -6.5366 -3.5166 -3.5166 1.0912 1.0912 2.0296 2.0296 2.4829 2.4829 7.1624 7.1624 7.8906 7.8906 8.0779 8.0779 8.2947 8.2947 8.8925 8.8925 9.5783 9.5783 9.7931 9.7931 k = 0.1196-0.2169-0.1308 ( 3542 PWs) bands (ev): -27.5793 -27.5793 -27.4329 -27.4329 -11.3139 -11.3139 -10.4605 -10.4605 -10.0468 -10.0468 -9.4871 -9.4871 -9.3857 -9.3857 -9.1186 -9.1186 -6.5188 -6.5188 -3.5145 -3.5145 1.1142 1.1142 2.0349 2.0349 2.4835 2.4835 7.1547 7.1547 7.8517 7.8517 8.0692 8.0692 8.2310 8.2310 8.9326 8.9326 9.6022 9.6022 9.8161 9.8161 k = 0.1304-0.2366-0.1426 ( 3546 PWs) bands (ev): -27.5773 -27.5773 -27.4327 -27.4327 -11.3220 -11.3220 -10.4731 -10.4731 -10.0475 -10.0475 -9.4986 -9.4986 -9.3901 -9.3901 -9.1205 -9.1205 -6.5000 -6.5000 -3.5123 -3.5123 1.1378 1.1378 2.0408 2.0408 2.4853 2.4853 7.1466 7.1466 7.8116 7.8116 8.0603 8.0603 8.1671 8.1671 8.9758 8.9758 9.6167 9.6167 9.8434 9.8434 k = 0.1413-0.2563-0.1545 ( 3544 PWs) bands (ev): -27.5751 -27.5751 -27.4324 -27.4324 -11.3308 -11.3308 -10.4864 -10.4864 -10.0480 -10.0480 -9.5108 -9.5108 -9.3947 -9.3947 -9.1224 -9.1224 -6.4806 -6.4806 -3.5098 -3.5098 1.1617 1.1617 2.0475 2.0475 2.4885 2.4885 7.1381 7.1381 7.7706 7.7706 8.0513 8.0513 8.1037 8.1037 9.0221 9.0221 9.6246 9.6246 9.8714 9.8714 k = 0.1522-0.2761-0.1664 ( 3550 PWs) bands (ev): -27.5728 -27.5728 -27.4321 -27.4321 -11.3402 -11.3402 -10.5004 -10.5004 -10.0482 -10.0482 -9.5236 -9.5236 -9.3994 -9.3994 -9.1244 -9.1244 -6.4606 -6.4606 -3.5071 -3.5071 1.1856 1.1856 2.0554 2.0554 2.4933 2.4933 7.1292 7.1292 7.7288 7.7288 8.0407 8.0407 8.0432 8.0432 9.0714 9.0714 9.6287 9.6287 9.8967 9.8967 k = 0.1630-0.2958-0.1783 ( 3551 PWs) bands (ev): -27.5703 -27.5703 -27.4319 -27.4319 -11.3503 -11.3503 -10.5149 -10.5149 -10.0483 -10.0483 -9.5369 -9.5369 -9.4043 -9.4043 -9.1264 -9.1264 -6.4402 -6.4402 -3.5041 -3.5041 1.2089 1.2089 2.0645 2.0645 2.4997 2.4997 7.1198 7.1198 7.6862 7.6862 7.9812 7.9812 8.0333 8.0333 9.1237 9.1237 9.6310 9.6310 9.9178 9.9178 k = 0.1739-0.3155-0.1902 ( 3553 PWs) bands (ev): -27.5677 -27.5677 -27.4316 -27.4316 -11.3611 -11.3611 -10.5299 -10.5299 -10.0480 -10.0480 -9.5507 -9.5507 -9.4092 -9.4092 -9.1284 -9.1284 -6.4196 -6.4196 -3.5009 -3.5009 1.2314 1.2314 2.0751 2.0751 2.5078 2.5078 7.1098 7.1098 7.6432 7.6432 7.9234 7.9234 8.0244 8.0244 9.1789 9.1789 9.6330 9.6330 9.9345 9.9345 k = 0.1848-0.3352-0.2021 ( 3551 PWs) bands (ev): -27.5650 -27.5650 -27.4314 -27.4314 -11.3725 -11.3725 -10.5453 -10.5453 -10.0475 -10.0475 -9.5648 -9.5648 -9.4141 -9.4141 -9.1304 -9.1304 -6.3990 -6.3990 -3.4975 -3.4975 1.2525 1.2525 2.0875 2.0875 2.5175 2.5175 7.0992 7.0992 7.5998 7.5998 7.8682 7.8682 8.0156 8.0156 9.2370 9.2370 9.6356 9.6356 9.9471 9.9471 k = 0.1957-0.3549-0.2140 ( 3553 PWs) bands (ev): -27.5622 -27.5622 -27.4312 -27.4312 -11.3845 -11.3845 -10.5609 -10.5609 -10.0467 -10.0467 -9.5793 -9.5793 -9.4191 -9.4191 -9.1324 -9.1324 -6.3784 -6.3784 -3.4939 -3.4939 1.2720 1.2720 2.1018 2.1018 2.5289 2.5289 7.0878 7.0878 7.5562 7.5562 7.8162 7.8162 8.0068 8.0068 9.2979 9.2979 9.6397 9.6397 9.9566 9.9566 k = 0.2065-0.3746-0.2259 ( 3552 PWs) bands (ev): -27.5593 -27.5593 -27.4310 -27.4310 -11.3970 -11.3970 -10.5766 -10.5766 -10.0456 -10.0456 -9.5940 -9.5940 -9.4240 -9.4240 -9.1344 -9.1344 -6.3580 -6.3580 -3.4901 -3.4901 1.2897 1.2897 2.1182 2.1182 2.5419 2.5419 7.0756 7.0756 7.5127 7.5127 7.7675 7.7675 7.9982 7.9982 9.3615 9.3615 9.6457 9.6457 9.9637 9.9637 k = 0.2174-0.3944-0.2377 ( 3555 PWs) bands (ev): -27.5563 -27.5563 -27.4309 -27.4309 -11.4101 -11.4101 -10.5925 -10.5925 -10.0442 -10.0442 -9.6089 -9.6089 -9.4288 -9.4288 -9.1365 -9.1365 -6.3380 -6.3380 -3.4861 -3.4861 1.3053 1.3053 2.1365 2.1365 2.5564 2.5564 7.0624 7.0624 7.4695 7.4695 7.7223 7.7223 7.9898 7.9898 9.4278 9.4278 9.6544 9.6544 9.9694 9.9694 k = 0.2283-0.4141-0.2496 ( 3557 PWs) bands (ev): -27.5532 -27.5532 -27.4307 -27.4307 -11.4235 -11.4235 -10.6082 -10.6082 -10.0425 -10.0425 -9.6239 -9.6239 -9.4336 -9.4336 -9.1385 -9.1385 -6.3183 -6.3183 -3.4820 -3.4820 1.3188 1.3188 2.1568 2.1568 2.5724 2.5724 7.0483 7.0483 7.4269 7.4269 7.6807 7.6807 7.9815 7.9815 9.4966 9.4966 9.6662 9.6662 9.9744 9.9744 k = 0.2391-0.4338-0.2615 ( 3556 PWs) bands (ev): -27.5501 -27.5501 -27.4306 -27.4306 -11.4374 -11.4374 -10.6239 -10.6239 -10.0405 -10.0405 -9.6390 -9.6390 -9.4382 -9.4382 -9.1406 -9.1406 -6.2993 -6.2993 -3.4777 -3.4777 1.3303 1.3303 2.1789 2.1789 2.5898 2.5898 7.0331 7.0331 7.3851 7.3851 7.6426 7.6426 7.9734 7.9734 9.5674 9.5674 9.6817 9.6817 9.9795 9.9795 k = 0.2500-0.4535-0.2734 ( 3556 PWs) bands (ev): -27.5469 -27.5469 -27.4306 -27.4306 -11.4515 -11.4515 -10.6394 -10.6394 -10.0383 -10.0383 -9.6540 -9.6540 -9.4427 -9.4427 -9.1426 -9.1426 -6.2808 -6.2808 -3.4733 -3.4733 1.3398 1.3398 2.2024 2.2024 2.6085 2.6085 7.0170 7.0170 7.3443 7.3443 7.6080 7.6080 7.9655 7.9655 9.6385 9.6385 9.7030 9.7030 9.9853 9.9853 k = 0.2609-0.4732-0.2853 ( 3556 PWs) bands (ev): -27.5436 -27.5436 -27.4306 -27.4306 -11.4659 -11.4659 -10.6545 -10.6545 -10.0357 -10.0357 -9.6689 -9.6689 -9.4471 -9.4471 -9.1447 -9.1447 -6.2630 -6.2630 -3.4688 -3.4688 1.3475 1.3475 2.2271 2.2271 2.6283 2.6283 6.9999 6.9999 7.3045 7.3045 7.5769 7.5769 7.9578 7.9578 9.6986 9.6986 9.7413 9.7413 9.9926 9.9926 k = 0.2717-0.4930-0.2972 ( 3560 PWs) bands (ev): -27.5403 -27.5403 -27.4306 -27.4306 -11.4805 -11.4805 -10.6694 -10.6694 -10.0330 -10.0330 -9.6837 -9.6837 -9.4513 -9.4513 -9.1467 -9.1467 -6.2460 -6.2460 -3.4643 -3.4643 1.3536 1.3536 2.2525 2.2525 2.6494 2.6494 6.9820 6.9820 7.2659 7.2659 7.5493 7.5493 7.9503 7.9503 9.7341 9.7341 9.8103 9.8103 10.0020 10.0020 k = 0.2826-0.5127-0.3091 ( 3561 PWs) bands (ev): -27.5370 -27.5370 -27.4307 -27.4307 -11.4951 -11.4951 -10.6838 -10.6838 -10.0300 -10.0300 -9.6983 -9.6983 -9.4554 -9.4554 -9.1488 -9.1488 -6.2298 -6.2298 -3.4597 -3.4597 1.3583 1.3583 2.2783 2.2783 2.6714 2.6714 6.9634 6.9634 7.2285 7.2285 7.5248 7.5248 7.9431 7.9431 9.7646 9.7646 9.8900 9.8900 10.0144 10.0144 k = 0.2935-0.5324-0.3210 ( 3565 PWs) bands (ev): -27.5337 -27.5337 -27.4308 -27.4308 -11.5097 -11.5097 -10.6978 -10.6978 -10.0267 -10.0267 -9.7127 -9.7127 -9.4592 -9.4592 -9.1508 -9.1508 -6.2144 -6.2144 -3.4551 -3.4551 1.3618 1.3618 2.3040 2.3040 2.6943 2.6943 6.9444 6.9444 7.1925 7.1925 7.5034 7.5034 7.9361 7.9361 9.7966 9.7966 9.9727 9.9727 10.0315 10.0315 k = 0.3043-0.5521-0.3328 ( 3561 PWs) bands (ev): -27.5304 -27.5304 -27.4310 -27.4310 -11.5243 -11.5243 -10.7113 -10.7113 -10.0233 -10.0233 -9.7268 -9.7268 -9.4629 -9.4629 -9.1528 -9.1528 -6.1998 -6.1998 -3.4506 -3.4506 1.3644 1.3644 2.3293 2.3293 2.7179 2.7179 6.9251 6.9251 7.1577 7.1577 7.4849 7.4849 7.9294 7.9294 9.8310 9.8310 10.0401 10.0401 10.0710 10.0710 k = 0.3152-0.5718-0.3447 ( 3561 PWs) bands (ev): -27.5271 -27.5271 -27.4313 -27.4313 -11.5386 -11.5386 -10.7242 -10.7242 -10.0197 -10.0197 -9.7405 -9.7405 -9.4664 -9.4664 -9.1548 -9.1548 -6.1862 -6.1862 -3.4461 -3.4461 1.3662 1.3662 2.3539 2.3539 2.7420 2.7420 6.9058 6.9058 7.1244 7.1244 7.4690 7.4690 7.9229 7.9229 9.8676 9.8676 10.0699 10.0699 10.1556 10.1556 k = 0.3261-0.5916-0.3566 ( 3563 PWs) bands (ev): -27.5238 -27.5238 -27.4316 -27.4316 -11.5527 -11.5527 -10.7366 -10.7366 -10.0159 -10.0159 -9.7539 -9.7539 -9.4697 -9.4697 -9.1568 -9.1568 -6.1734 -6.1734 -3.4417 -3.4417 1.3675 1.3675 2.3775 2.3775 2.7665 2.7665 6.8867 6.8867 7.0924 7.0924 7.4555 7.4555 7.9167 7.9167 9.9061 9.9061 10.1008 10.1008 10.2472 10.2472 k = 0.3370-0.6113-0.3685 ( 3561 PWs) bands (ev): -27.5206 -27.5206 -27.4320 -27.4320 -11.5664 -11.5664 -10.7483 -10.7483 -10.0119 -10.0119 -9.7670 -9.7670 -9.4727 -9.4727 -9.1587 -9.1587 -6.1616 -6.1616 -3.4375 -3.4375 1.3683 1.3683 2.4000 2.4000 2.7911 2.7911 6.8679 6.8679 7.0620 7.0620 7.4442 7.4442 7.9108 7.9108 9.9460 9.9460 10.1374 10.1374 10.3417 10.3417 k = 0.3478-0.6310-0.3804 ( 3566 PWs) bands (ev): -27.5174 -27.5174 -27.4324 -27.4324 -11.5797 -11.5797 -10.7594 -10.7594 -10.0078 -10.0078 -9.7795 -9.7795 -9.4756 -9.4756 -9.1606 -9.1606 -6.1506 -6.1506 -3.4334 -3.4334 1.3689 1.3689 2.4211 2.4211 2.8156 2.8156 6.8497 6.8497 7.0331 7.0331 7.4347 7.4347 7.9052 7.9052 9.9874 9.9874 10.1803 10.1803 10.4385 10.4385 k = 0.3587-0.6507-0.3923 ( 3567 PWs) bands (ev): -27.5143 -27.5143 -27.4329 -27.4329 -11.5924 -11.5924 -10.7698 -10.7698 -10.0036 -10.0036 -9.7917 -9.7917 -9.4782 -9.4782 -9.1623 -9.1623 -6.1405 -6.1405 -3.4295 -3.4295 1.3693 1.3693 2.4408 2.4408 2.8397 2.8397 6.8321 6.8321 7.0058 7.0058 7.4268 7.4268 7.8999 7.8999 10.0301 10.0301 10.2295 10.2295 10.5374 10.5374 k = 0.3696-0.6704-0.4042 ( 3569 PWs) bands (ev): -27.5113 -27.5113 -27.4334 -27.4334 -11.6046 -11.6046 -10.7796 -10.7796 -9.9993 -9.9993 -9.8034 -9.8034 -9.4806 -9.4806 -9.1641 -9.1641 -6.1313 -6.1313 -3.4258 -3.4258 1.3695 1.3695 2.4590 2.4590 2.8631 2.8631 6.8152 6.8152 6.9802 6.9802 7.4205 7.4205 7.8949 7.8949 10.0745 10.0745 10.2844 10.2844 10.6379 10.6379 k = 0.3804-0.6901-0.4161 ( 3569 PWs) bands (ev): -27.5084 -27.5084 -27.4340 -27.4340 -11.6161 -11.6161 -10.7886 -10.7886 -9.9949 -9.9949 -9.8145 -9.8145 -9.4829 -9.4829 -9.1657 -9.1657 -6.1229 -6.1229 -3.4223 -3.4223 1.3697 1.3697 2.4758 2.4758 2.8856 2.8856 6.7992 6.7992 6.9565 6.9565 7.4153 7.4153 7.8903 7.8903 10.1210 10.1210 10.3443 10.3443 10.7400 10.7400 k = 0.3913-0.7099-0.4279 ( 3572 PWs) bands (ev): -27.5056 -27.5056 -27.4346 -27.4346 -11.6268 -11.6268 -10.7969 -10.7969 -9.9905 -9.9905 -9.8252 -9.8252 -9.4849 -9.4849 -9.1673 -9.1673 -6.1153 -6.1153 -3.4190 -3.4190 1.3698 1.3698 2.4910 2.4910 2.9070 2.9070 6.7841 6.7841 6.9346 6.9346 7.4111 7.4111 7.8861 7.8861 10.1698 10.1698 10.4082 10.4082 10.8431 10.8431 k = 0.4022-0.7296-0.4398 ( 3570 PWs) bands (ev): -27.5030 -27.5030 -27.4352 -27.4352 -11.6367 -11.6367 -10.8044 -10.8044 -9.9860 -9.9860 -9.8353 -9.8353 -9.4867 -9.4867 -9.1687 -9.1687 -6.1086 -6.1086 -3.4161 -3.4161 1.3700 1.3700 2.5046 2.5046 2.9270 2.9270 6.7701 6.7701 6.9147 6.9147 7.4079 7.4079 7.8822 7.8822 10.2209 10.2209 10.4752 10.4752 10.9469 10.9469 k = 0.4130-0.7493-0.4517 ( 3573 PWs) bands (ev): -27.5006 -27.5006 -27.4359 -27.4359 -11.6457 -11.6457 -10.8112 -10.8112 -9.9815 -9.9815 -9.8448 -9.8448 -9.4883 -9.4883 -9.1700 -9.1700 -6.1026 -6.1026 -3.4134 -3.4134 1.3701 1.3701 2.5168 2.5168 2.9455 2.9455 6.7571 6.7571 6.8968 6.8968 7.4053 7.4053 7.8786 7.8786 10.2742 10.2742 10.5440 10.5440 11.0507 11.0507 k = 0.4239-0.7690-0.4636 ( 3581 PWs) bands (ev): -27.4983 -27.4983 -27.4365 -27.4365 -11.6538 -11.6538 -10.8173 -10.8173 -9.9771 -9.9771 -9.8536 -9.8536 -9.4897 -9.4897 -9.1712 -9.1712 -6.0974 -6.0974 -3.4110 -3.4110 1.3703 1.3703 2.5275 2.5275 2.9622 2.9622 6.7454 6.7454 6.8809 6.8809 7.4033 7.4033 7.8755 7.8755 10.3289 10.3289 10.6133 10.6133 11.1538 11.1538 k = 0.4348-0.7887-0.4755 ( 3582 PWs) bands (ev): -27.4963 -27.4963 -27.4371 -27.4371 -11.6609 -11.6609 -10.8225 -10.8225 -9.9728 -9.9728 -9.8618 -9.8618 -9.4909 -9.4909 -9.1722 -9.1722 -6.0930 -6.0930 -3.4088 -3.4088 1.3704 1.3704 2.5367 2.5367 2.9770 2.9770 6.7350 6.7350 6.8672 6.8672 7.4018 7.4018 7.8727 7.8727 10.3841 10.3841 10.6818 10.6818 11.2550 11.2550 k = 0.4457-0.8085-0.4874 ( 3575 PWs) bands (ev): -27.4945 -27.4945 -27.4377 -27.4377 -11.6670 -11.6670 -10.8269 -10.8269 -9.9686 -9.9686 -9.8692 -9.8692 -9.4919 -9.4919 -9.1731 -9.1731 -6.0893 -6.0893 -3.4070 -3.4070 1.3706 1.3706 2.5445 2.5445 2.9897 2.9897 6.7260 6.7260 6.8556 6.8556 7.4007 7.4007 7.8704 7.8704 10.4383 10.4383 10.7474 10.7474 11.3528 11.3528 k = 0.4565-0.8282-0.4993 ( 3579 PWs) bands (ev): -27.4929 -27.4929 -27.4383 -27.4383 -11.6721 -11.6721 -10.8306 -10.8306 -9.9647 -9.9647 -9.8758 -9.8758 -9.4927 -9.4927 -9.1739 -9.1739 -6.0862 -6.0862 -3.4056 -3.4056 1.3707 1.3707 2.5508 2.5508 3.0003 3.0003 6.7185 6.7185 6.8460 6.8460 7.3998 7.3998 7.8685 7.8685 10.4893 10.4893 10.8082 10.8082 11.4445 11.4445 k = 0.4674-0.8479-0.5112 ( 3577 PWs) bands (ev): -27.4917 -27.4917 -27.4387 -27.4387 -11.6760 -11.6760 -10.8334 -10.8334 -9.9613 -9.9613 -9.8812 -9.8812 -9.4933 -9.4933 -9.1745 -9.1745 -6.0839 -6.0839 -3.4044 -3.4044 1.3708 1.3708 2.5557 2.5557 3.0086 3.0086 6.7125 6.7125 6.8386 6.8386 7.3992 7.3992 7.8670 7.8670 10.5344 10.5344 10.8613 10.8613 11.5257 11.5257 k = 0.4783-0.8676-0.5230 ( 3582 PWs) bands (ev): -27.4908 -27.4908 -27.4390 -27.4390 -11.6789 -11.6789 -10.8355 -10.8355 -9.9586 -9.9586 -9.8854 -9.8854 -9.4938 -9.4938 -9.1749 -9.1749 -6.0822 -6.0822 -3.4036 -3.4036 1.3709 1.3709 2.5592 2.5592 3.0146 3.0146 6.7082 6.7082 6.8334 6.8334 7.3988 7.3988 7.8659 7.8659 10.5703 10.5703 10.9036 10.9036 11.5868 11.5868 k = 0.4891-0.8873-0.5349 ( 3568 PWs) bands (ev): -27.4903 -27.4903 -27.4392 -27.4392 -11.6806 -11.6806 -10.8367 -10.8367 -9.9568 -9.9568 -9.8881 -9.8881 -9.4940 -9.4940 -9.1752 -9.1752 -6.0812 -6.0812 -3.4031 -3.4031 1.3710 1.3710 2.5613 2.5613 3.0182 3.0182 6.7056 6.7056 6.8302 6.8302 7.3986 7.3986 7.8653 7.8653 10.5936 10.5936 10.9313 10.9313 11.6126 11.6126 k = 0.5000-0.9070-0.5468 ( 3570 PWs) bands (ev): -27.4901 -27.4901 -27.4393 -27.4393 -11.6811 -11.6811 -10.8371 -10.8371 -9.9562 -9.9562 -9.8890 -9.8890 -9.4941 -9.4941 -9.1753 -9.1753 -6.0809 -6.0809 -3.4029 -3.4029 1.3710 1.3710 2.5620 2.5620 3.0194 3.0194 6.7048 6.7048 6.8292 6.8292 7.3986 7.3986 7.8651 7.8651 10.6017 10.6017 10.9410 10.9410 11.6144 11.6144 k = 0.5000-0.9070-0.5468 ( 3570 PWs) bands (ev): -27.4901 -27.4901 -27.4393 -27.4393 -11.6811 -11.6811 -10.8371 -10.8371 -9.9562 -9.9562 -9.8890 -9.8890 -9.4941 -9.4941 -9.1753 -9.1753 -6.0809 -6.0809 -3.4029 -3.4029 1.3710 1.3710 2.5620 2.5620 3.0194 3.0194 6.7048 6.7048 6.8292 6.8292 7.3986 7.3986 7.8651 7.8651 10.6017 10.6017 10.9410 10.9410 11.6144 11.6144 k = 0.5000-0.8941-0.5683 ( 3568 PWs) bands (ev): -27.4901 -27.4901 -27.4393 -27.4393 -11.6811 -11.6811 -10.8370 -10.8370 -9.9581 -9.9581 -9.8884 -9.8884 -9.4936 -9.4936 -9.1755 -9.1755 -6.0804 -6.0804 -3.4028 -3.4028 1.3724 1.3724 2.5615 2.5615 3.0189 3.0189 6.7062 6.7062 6.8296 6.8296 7.4003 7.4003 7.8636 7.8636 10.5947 10.5947 10.9258 10.9258 11.6158 11.6158 k = 0.5000-0.8811-0.5899 ( 3580 PWs) bands (ev): -27.4899 -27.4899 -27.4394 -27.4394 -11.6809 -11.6809 -10.8365 -10.8365 -9.9633 -9.9633 -9.8867 -9.8867 -9.4922 -9.4922 -9.1763 -9.1763 -6.0790 -6.0790 -3.4027 -3.4027 1.3767 1.3767 2.5600 2.5600 3.0174 3.0174 6.7103 6.7103 6.8310 6.8310 7.4053 7.4053 7.8590 7.8590 10.5737 10.5737 10.8839 10.8839 11.6087 11.6087 k = 0.5000-0.8681-0.6114 ( 3580 PWs) bands (ev): -27.4896 -27.4896 -27.4395 -27.4395 -11.6807 -11.6807 -10.8358 -10.8358 -9.9715 -9.9715 -9.8845 -9.8845 -9.4898 -9.4898 -9.1775 -9.1775 -6.0767 -6.0767 -3.4024 -3.4024 1.3837 1.3837 2.5576 2.5576 3.0150 3.0150 6.7172 6.7172 6.8334 6.8334 7.4138 7.4138 7.8516 7.8516 10.5392 10.5392 10.8228 10.8228 11.5878 11.5878 k = 0.5000-0.8551-0.6329 ( 3584 PWs) bands (ev): -27.4892 -27.4892 -27.4396 -27.4396 -11.6803 -11.6803 -10.8349 -10.8349 -9.9820 -9.9820 -9.8822 -9.8822 -9.4866 -9.4866 -9.1793 -9.1793 -6.0735 -6.0735 -3.4020 -3.4020 1.3934 1.3934 2.5542 2.5542 3.0117 3.0117 6.7266 6.7266 6.8367 6.8367 7.4258 7.4258 7.8413 7.8413 10.4919 10.4919 10.7497 10.7497 11.5620 11.5620 k = 0.5000-0.8421-0.6545 ( 3588 PWs) bands (ev): -27.4887 -27.4887 -27.4398 -27.4398 -11.6799 -11.6799 -10.8337 -10.8337 -9.9943 -9.9943 -9.8801 -9.8801 -9.4827 -9.4827 -9.1815 -9.1815 -6.0695 -6.0695 -3.4014 -3.4014 1.4058 1.4058 2.5499 2.5499 3.0075 3.0075 6.7385 6.7385 6.8408 6.8408 7.4414 7.4414 7.8282 7.8282 10.4327 10.4327 10.6695 10.6695 11.5377 11.5377 k = 0.5000-0.8292-0.6760 ( 3588 PWs) bands (ev): -27.4881 -27.4881 -27.4400 -27.4400 -11.6794 -11.6794 -10.8322 -10.8322 -10.0081 -10.0081 -9.8782 -9.8782 -9.4781 -9.4781 -9.1841 -9.1841 -6.0647 -6.0647 -3.4008 -3.4008 1.4205 1.4205 2.5449 2.5449 3.0025 3.0025 6.7526 6.7526 6.8458 6.8458 7.4608 7.4608 7.8126 7.8126 10.3634 10.3634 10.5854 10.5854 11.5179 11.5179 k = 0.5000-0.8162-0.6975 ( 3588 PWs) bands (ev): -27.4874 -27.4874 -27.4403 -27.4403 -11.6789 -11.6789 -10.8305 -10.8305 -10.0231 -10.0231 -9.8768 -9.8768 -9.4730 -9.4730 -9.1872 -9.1872 -6.0593 -6.0593 -3.4001 -3.4001 1.4376 1.4376 2.5390 2.5390 2.9968 2.9968 6.7686 6.7686 6.8517 6.8517 7.4841 7.4841 7.7946 7.7946 10.2856 10.2856 10.4993 10.4993 11.5035 11.5035 k = 0.5000-0.8032-0.7191 ( 3580 PWs) bands (ev): -27.4865 -27.4865 -27.4406 -27.4406 -11.6783 -11.6783 -10.8285 -10.8285 -10.0390 -10.0390 -9.8759 -9.8759 -9.4676 -9.4676 -9.1906 -9.1906 -6.0532 -6.0532 -3.3993 -3.3993 1.4568 1.4568 2.5325 2.5325 2.9904 2.9904 6.7863 6.7863 6.8584 6.8584 7.5115 7.5115 7.7743 7.7743 10.2010 10.2010 10.4125 10.4125 11.4944 11.4944 k = 0.5000-0.7902-0.7406 ( 3576 PWs) bands (ev): -27.4856 -27.4856 -27.4410 -27.4410 -11.6777 -11.6777 -10.8263 -10.8263 -10.0556 -10.0556 -9.8753 -9.8753 -9.4618 -9.4618 -9.1944 -9.1944 -6.0467 -6.0467 -3.3984 -3.3984 1.4778 1.4778 2.5255 2.5255 2.9836 2.9836 6.8054 6.8054 6.8660 6.8660 7.5433 7.5433 7.7520 7.7520 10.1113 10.1113 10.3257 10.3257 11.4900 11.4900 k = 0.5000-0.7772-0.7621 ( 3580 PWs) bands (ev): -27.4846 -27.4846 -27.4414 -27.4414 -11.6771 -11.6771 -10.8240 -10.8240 -10.0727 -10.0727 -9.8751 -9.8751 -9.4559 -9.4559 -9.1984 -9.1984 -6.0397 -6.0397 -3.3975 -3.3975 1.5004 1.5004 2.5181 2.5181 2.9762 2.9762 6.8255 6.8255 6.8743 6.8743 7.5796 7.5796 7.7278 7.7278 10.0178 10.0178 10.2396 10.2396 11.4897 11.4897 k = 0.5000-0.7643-0.7837 ( 3578 PWs) bands (ev): -27.4835 -27.4835 -27.4419 -27.4419 -11.6765 -11.6765 -10.8215 -10.8215 -10.0901 -10.0901 -9.8752 -9.8752 -9.4498 -9.4498 -9.2027 -9.2027 -6.0325 -6.0325 -3.3965 -3.3965 1.5243 1.5243 2.5104 2.5104 2.9685 2.9685 6.8461 6.8461 6.8835 6.8835 7.6207 7.6207 7.7022 7.7022 9.9217 9.9217 10.1547 10.1547 11.4925 11.4925 k = 0.5000-0.7513-0.8052 ( 3578 PWs) bands (ev): -27.4823 -27.4823 -27.4425 -27.4425 -11.6760 -11.6760 -10.8188 -10.8188 -10.1076 -10.1076 -9.8756 -9.8756 -9.4438 -9.4438 -9.2072 -9.2072 -6.0251 -6.0251 -3.3955 -3.3955 1.5492 1.5492 2.5025 2.5025 2.9606 2.9606 6.8666 6.8666 6.8939 6.8939 7.6649 7.6649 7.6770 7.6770 9.8239 9.8239 10.0712 10.0712 11.4980 11.4980 k = 0.5000-0.7383-0.8267 ( 3582 PWs) bands (ev): -27.4810 -27.4810 -27.4431 -27.4431 -11.6756 -11.6756 -10.8161 -10.8161 -10.1250 -10.1250 -9.8763 -9.8763 -9.4378 -9.4378 -9.2118 -9.2118 -6.0176 -6.0176 -3.3945 -3.3945 1.5748 1.5748 2.4947 2.4947 2.9525 2.9525 6.8860 6.8860 6.9062 6.9062 7.6460 7.6460 7.7190 7.7190 9.7251 9.7251 9.9895 9.9895 11.5054 11.5054 k = 0.5000-0.7253-0.8482 ( 3572 PWs) bands (ev): -27.4796 -27.4796 -27.4437 -27.4437 -11.6752 -11.6752 -10.8133 -10.8133 -10.1421 -10.1421 -9.8771 -9.8771 -9.4320 -9.4320 -9.2164 -9.2164 -6.0101 -6.0101 -3.3934 -3.3934 1.6007 1.6007 2.4870 2.4870 2.9443 2.9443 6.9028 6.9028 6.9217 6.9217 7.6170 7.6170 7.7758 7.7758 9.6260 9.6260 9.9097 9.9097 11.5143 11.5143 k = 0.5000-0.7123-0.8698 ( 3572 PWs) bands (ev): -27.4782 -27.4782 -27.4444 -27.4444 -11.6749 -11.6749 -10.8104 -10.8104 -10.1587 -10.1587 -9.8781 -9.8781 -9.4263 -9.4263 -9.2212 -9.2212 -6.0028 -6.0028 -3.3924 -3.3924 1.6264 1.6264 2.4798 2.4798 2.9361 2.9361 6.9166 6.9166 6.9402 6.9402 7.5870 7.5870 7.8382 7.8382 9.5270 9.5270 9.8321 9.8321 11.5241 11.5241 k = 0.5000-0.6994-0.8913 ( 3586 PWs) bands (ev): -27.4767 -27.4767 -27.4452 -27.4452 -11.6747 -11.6747 -10.8076 -10.8076 -10.1746 -10.1746 -9.8791 -9.8791 -9.4208 -9.4208 -9.2258 -9.2258 -5.9957 -5.9957 -3.3914 -3.3914 1.6516 1.6516 2.4731 2.4731 2.9281 2.9281 6.9292 6.9292 6.9599 6.9599 7.5564 7.5564 7.9063 7.9063 9.4284 9.4284 9.7566 9.7566 11.5345 11.5345 k = 0.5000-0.6864-0.9128 ( 3582 PWs) bands (ev): -27.4752 -27.4752 -27.4461 -27.4461 -11.6746 -11.6746 -10.8048 -10.8048 -10.1897 -10.1897 -9.8803 -9.8803 -9.4156 -9.4156 -9.2304 -9.2304 -5.9889 -5.9889 -3.3904 -3.3904 1.6758 1.6758 2.4671 2.4671 2.9203 2.9203 6.9415 6.9415 6.9797 6.9797 7.5255 7.5255 7.9801 7.9801 9.3307 9.3307 9.6836 9.6836 11.5453 11.5453 k = 0.5000-0.6734-0.9344 ( 3586 PWs) bands (ev): -27.4736 -27.4736 -27.4471 -27.4471 -11.6747 -11.6747 -10.8022 -10.8022 -10.2038 -10.2038 -9.8814 -9.8814 -9.4107 -9.4107 -9.2348 -9.2348 -5.9826 -5.9826 -3.3895 -3.3895 1.6988 1.6988 2.4619 2.4619 2.9129 2.9129 6.9538 6.9538 6.9993 6.9993 7.4945 7.4945 8.0597 8.0597 9.2339 9.2339 9.6131 9.6131 11.5564 11.5564 k = 0.5000-0.6604-0.9559 ( 3584 PWs) bands (ev): -27.4719 -27.4719 -27.4481 -27.4481 -11.6748 -11.6748 -10.7997 -10.7997 -10.2168 -10.2168 -9.8826 -9.8826 -9.4062 -9.4062 -9.2390 -9.2390 -5.9767 -5.9767 -3.3886 -3.3886 1.7199 1.7199 2.4578 2.4578 2.9059 2.9059 6.9661 6.9661 7.0184 7.0184 7.4636 7.4636 8.1448 8.1448 9.1384 9.1384 9.5452 9.5452 11.5677 11.5677 k = 0.5000-0.6474-0.9774 ( 3574 PWs) bands (ev): -27.4702 -27.4702 -27.4492 -27.4492 -11.6750 -11.6750 -10.7974 -10.7974 -10.2284 -10.2284 -9.8836 -9.8836 -9.4020 -9.4020 -9.2429 -9.2429 -5.9714 -5.9714 -3.3879 -3.3879 1.7390 1.7390 2.4547 2.4547 2.8995 2.8995 6.9786 6.9786 7.0370 7.0370 7.4328 7.4328 8.2355 8.2355 9.0443 9.0443 9.4800 9.4800 11.5797 11.5797 k = 0.5000-0.6345-0.9990 ( 3576 PWs) bands (ev): -27.4685 -27.4685 -27.4504 -27.4504 -11.6753 -11.6753 -10.7954 -10.7954 -10.2386 -10.2386 -9.8846 -9.8846 -9.3984 -9.3984 -9.2463 -9.2463 -5.9668 -5.9668 -3.3872 -3.3872 1.7557 1.7557 2.4526 2.4526 2.8937 2.8937 6.9911 6.9911 7.0551 7.0551 7.4025 7.4025 8.3316 8.3316 8.9517 8.9517 9.4176 9.4176 11.5926 11.5926 k = 0.5000-0.6215-1.0205 ( 3582 PWs) bands (ev): -27.4668 -27.4668 -27.4516 -27.4516 -11.6756 -11.6756 -10.7937 -10.7937 -10.2473 -10.2473 -9.8855 -9.8855 -9.3952 -9.3952 -9.2494 -9.2494 -5.9628 -5.9628 -3.3866 -3.3866 1.7698 1.7698 2.4515 2.4515 2.8887 2.8887 7.0035 7.0035 7.0728 7.0728 7.3727 7.3727 8.4327 8.4327 8.8611 8.8611 9.3582 9.3582 11.6072 11.6072 k = 0.5000-0.6085-1.0420 ( 3582 PWs) bands (ev): -27.4650 -27.4650 -27.4530 -27.4530 -11.6760 -11.6760 -10.7924 -10.7924 -10.2544 -10.2544 -9.8863 -9.8863 -9.3927 -9.3927 -9.2519 -9.2519 -5.9596 -5.9596 -3.3862 -3.3862 1.7811 1.7811 2.4512 2.4512 2.8847 2.8847 7.0159 7.0159 7.0903 7.0903 7.3435 7.3435 8.5383 8.5383 8.7727 8.7727 9.3019 9.3019 11.6241 11.6241 k = 0.5000-0.5955-1.0636 ( 3586 PWs) bands (ev): -27.4633 -27.4633 -27.4545 -27.4545 -11.6763 -11.6763 -10.7913 -10.7913 -10.2598 -10.2598 -9.8868 -9.8868 -9.3907 -9.3907 -9.2539 -9.2539 -5.9571 -5.9571 -3.3859 -3.3859 1.7896 1.7896 2.4515 2.4515 2.8815 2.8815 7.0280 7.0280 7.1076 7.1076 7.3152 7.3152 8.6409 8.6409 8.6938 8.6938 9.2491 9.2491 11.6438 11.6438 k = 0.5000-0.5825-1.0851 ( 3584 PWs) bands (ev): -27.4615 -27.4615 -27.4560 -27.4560 -11.6766 -11.6766 -10.7907 -10.7907 -10.2634 -10.2634 -9.8873 -9.8873 -9.3893 -9.3893 -9.2552 -9.2552 -5.9554 -5.9554 -3.3857 -3.3857 1.7953 1.7953 2.4522 2.4522 2.8795 2.8795 7.0398 7.0398 7.1248 7.1248 7.2878 7.2878 8.5960 8.5960 8.7681 8.7681 9.2004 9.2004 11.6670 11.6670 k = 0.5000-0.5696-1.1066 ( 3584 PWs) bands (ev): -27.4598 -27.4598 -27.4576 -27.4576 -11.6768 -11.6768 -10.7904 -10.7904 -10.2653 -10.2653 -9.8875 -9.8875 -9.3886 -9.3886 -9.2559 -9.2559 -5.9545 -5.9545 -3.3857 -3.3857 1.7983 1.7983 2.4528 2.4528 2.8785 2.8785 7.0513 7.0513 7.1423 7.1423 7.2614 7.2614 8.5145 8.5145 8.8822 8.8822 9.1583 9.1583 11.6938 11.6938 k = 0.5000-0.5566-1.1282 ( 3586 PWs) bands (ev): -27.4595 -27.4595 -27.4579 -27.4579 -11.6768 -11.6768 -10.7904 -10.7904 -10.2655 -10.2655 -9.8875 -9.8875 -9.3884 -9.3884 -9.2559 -9.2559 -5.9545 -5.9545 -3.3858 -3.3858 1.7987 1.7987 2.4532 2.4532 2.8786 2.8786 7.0622 7.0622 7.1599 7.1599 7.2362 7.2362 8.4343 8.4343 8.9854 8.9854 9.1354 9.1354 11.7243 11.7243 k = 0.5000-0.5436-1.1497 ( 3586 PWs) bands (ev): -27.4613 -27.4613 -27.4562 -27.4562 -11.6767 -11.6767 -10.7906 -10.7906 -10.2640 -10.2640 -9.8873 -9.8873 -9.3889 -9.3889 -9.2553 -9.2553 -5.9553 -5.9553 -3.3862 -3.3862 1.7968 1.7968 2.4530 2.4530 2.8796 2.8796 7.0725 7.0725 7.1780 7.1780 7.2123 7.2123 8.3565 8.3565 9.0205 9.0205 9.1879 9.1879 11.7577 11.7577 k = 0.5000-0.5306-1.1712 ( 3584 PWs) bands (ev): -27.4632 -27.4632 -27.4545 -27.4545 -11.6762 -11.6762 -10.7911 -10.7911 -10.2608 -10.2608 -9.8870 -9.8870 -9.3898 -9.3898 -9.2541 -9.2541 -5.9569 -5.9569 -3.3867 -3.3867 1.7928 1.7928 2.4520 2.4520 2.8815 2.8815 7.0822 7.0822 7.1890 7.1890 7.1972 7.1972 8.2813 8.2813 8.9981 8.9981 9.3045 9.3045 11.7925 11.7925 k = 0.8183-0.4487-1.0161 ( 3584 PWs) bands (ev): -27.4632 -27.4632 -27.4545 -27.4545 -11.6762 -11.6762 -10.7911 -10.7911 -10.2608 -10.2608 -9.8870 -9.8870 -9.3898 -9.3898 -9.2541 -9.2541 -5.9569 -5.9569 -3.3867 -3.3867 1.7928 1.7928 2.4520 2.4520 2.8815 2.8815 7.0822 7.0822 7.1890 7.1890 7.1972 7.1972 8.2813 8.2813 8.9981 8.9981 9.3045 9.3045 11.7925 11.7925 k = 0.8119-0.4372-0.9942 ( 3580 PWs) bands (ev): -27.4653 -27.4653 -27.4528 -27.4528 -11.6755 -11.6755 -10.7917 -10.7917 -10.2561 -10.2561 -9.8863 -9.8863 -9.3913 -9.3913 -9.2523 -9.2523 -5.9593 -5.9593 -3.3874 -3.3874 1.7867 1.7867 2.4499 2.4499 2.8842 2.8842 7.0914 7.0914 7.1679 7.1679 7.2163 7.2163 8.2078 8.2078 8.9663 8.9663 9.4384 9.4384 11.8263 11.8263 k = 0.8056-0.4256-0.9723 ( 3590 PWs) bands (ev): -27.4674 -27.4674 -27.4511 -27.4511 -11.6744 -11.6744 -10.7923 -10.7923 -10.2499 -10.2499 -9.8855 -9.8855 -9.3931 -9.3931 -9.2500 -9.2500 -5.9626 -5.9626 -3.3883 -3.3883 1.7790 1.7790 2.4466 2.4466 2.8873 2.8873 7.0998 7.0998 7.1478 7.1478 7.2364 7.2364 8.1374 8.1374 8.9346 8.9346 9.5781 9.5781 11.8538 11.8538 k = 0.7992-0.4141-0.9504 ( 3586 PWs) bands (ev): -27.4697 -27.4697 -27.4495 -27.4495 -11.6728 -11.6728 -10.7929 -10.7929 -10.2423 -10.2423 -9.8844 -9.8844 -9.3952 -9.3952 -9.2472 -9.2472 -5.9667 -5.9667 -3.3894 -3.3894 1.7697 1.7697 2.4421 2.4421 2.8906 2.8906 7.1074 7.1074 7.1294 7.1294 7.2572 7.2572 8.0704 8.0704 8.9048 8.9048 9.7210 9.7210 11.8691 11.8691 k = 0.7928-0.4025-0.9286 ( 3594 PWs) bands (ev): -27.4721 -27.4721 -27.4479 -27.4479 -11.6707 -11.6707 -10.7934 -10.7934 -10.2335 -10.2335 -9.8831 -9.8831 -9.3975 -9.3975 -9.2442 -9.2442 -5.9716 -5.9716 -3.3908 -3.3908 1.7592 1.7592 2.4363 2.4363 2.8939 2.8939 7.1108 7.1108 7.1162 7.1162 7.2788 7.2788 8.0068 8.0068 8.8775 8.8775 9.8656 9.8656 11.8673 11.8673 k = 0.7865-0.3910-0.9067 ( 3594 PWs) bands (ev): -27.4746 -27.4746 -27.4464 -27.4464 -11.6681 -11.6681 -10.7936 -10.7936 -10.2237 -10.2237 -9.8815 -9.8815 -9.4000 -9.4000 -9.2408 -9.2408 -5.9773 -5.9773 -3.3923 -3.3923 1.7476 1.7476 2.4294 2.4294 2.8968 2.8968 7.0966 7.0966 7.1214 7.1214 7.3011 7.3011 7.9470 7.9470 8.8528 8.8528 10.0107 10.0107 11.8472 11.8472 k = 0.7801-0.3794-0.8848 ( 3588 PWs) bands (ev): -27.4772 -27.4772 -27.4449 -27.4449 -11.6649 -11.6649 -10.7935 -10.7935 -10.2130 -10.2130 -9.8797 -9.8797 -9.4026 -9.4026 -9.2371 -9.2371 -5.9837 -5.9837 -3.3941 -3.3941 1.7350 1.7350 2.4213 2.4213 2.8990 2.8990 7.0830 7.0830 7.1271 7.1271 7.3242 7.3242 7.8912 7.8912 8.8308 8.8308 10.1547 10.1547 11.8095 11.8095 k = 0.7737-0.3679-0.8629 ( 3588 PWs) bands (ev): -27.4798 -27.4798 -27.4435 -27.4435 -11.6611 -11.6611 -10.7930 -10.7930 -10.2016 -10.2016 -9.8775 -9.8775 -9.4052 -9.4052 -9.2333 -9.2333 -5.9908 -5.9908 -3.3961 -3.3961 1.7217 1.7217 2.4121 2.4121 2.9004 2.9004 7.0709 7.0709 7.1323 7.1323 7.3479 7.3479 7.8395 7.8395 8.8115 8.8115 10.2960 10.2960 11.7558 11.7558 k = 0.7674-0.3563-0.8411 ( 3588 PWs) bands (ev): -27.4826 -27.4826 -27.4422 -27.4422 -11.6566 -11.6566 -10.7921 -10.7921 -10.1897 -10.1897 -9.8750 -9.8750 -9.4077 -9.4077 -9.2293 -9.2293 -5.9987 -5.9987 -3.3983 -3.3983 1.7078 1.7078 2.4020 2.4020 2.9006 2.9006 7.0604 7.0604 7.1368 7.1368 7.3723 7.3723 7.7923 7.7923 8.7950 8.7950 10.4323 10.4323 11.6876 11.6876 k = 0.7610-0.3448-0.8192 ( 3588 PWs) bands (ev): -27.4855 -27.4855 -27.4409 -27.4409 -11.6514 -11.6514 -10.7905 -10.7905 -10.1773 -10.1773 -9.8722 -9.8722 -9.4101 -9.4101 -9.2252 -9.2252 -6.0072 -6.0072 -3.4007 -3.4007 1.6933 1.6933 2.3909 2.3909 2.8994 2.8994 7.0515 7.0515 7.1408 7.1408 7.3974 7.3974 7.7496 7.7496 8.7810 8.7810 10.5609 10.5609 11.6074 11.6074 k = 0.7546-0.3332-0.7973 ( 3590 PWs) bands (ev): -27.4884 -27.4884 -27.4397 -27.4397 -11.6455 -11.6455 -10.7884 -10.7884 -10.1648 -10.1648 -9.8688 -9.8688 -9.4124 -9.4124 -9.2210 -9.2210 -6.0164 -6.0164 -3.4034 -3.4034 1.6785 1.6785 2.3790 2.3790 2.8968 2.8968 7.0442 7.0442 7.1443 7.1443 7.4231 7.4231 7.7117 7.7117 8.7695 8.7695 10.6786 10.6786 11.5181 11.5181 k = 0.7483-0.3217-0.7755 ( 3592 PWs) bands (ev): -27.4914 -27.4914 -27.4385 -27.4385 -11.6389 -11.6389 -10.7856 -10.7856 -10.1523 -10.1523 -9.8649 -9.8649 -9.4145 -9.4145 -9.2167 -9.2167 -6.0262 -6.0262 -3.4062 -3.4062 1.6633 1.6633 2.3664 2.3664 2.8926 2.8926 7.0385 7.0385 7.1472 7.1472 7.4494 7.4494 7.6788 7.6788 8.7606 8.7606 10.7819 10.7819 11.4222 11.4222 k = 0.7419-0.3101-0.7536 ( 3590 PWs) bands (ev): -27.4945 -27.4945 -27.4375 -27.4375 -11.6315 -11.6315 -10.7821 -10.7821 -10.1399 -10.1399 -9.8604 -9.8604 -9.4165 -9.4165 -9.2125 -9.2125 -6.0367 -6.0367 -3.4092 -3.4092 1.6479 1.6479 2.3531 2.3531 2.8867 2.8867 7.0343 7.0343 7.1497 7.1497 7.4761 7.4761 7.6510 7.6510 8.7539 8.7539 10.8679 10.8679 11.3223 11.3223 k = 0.7355-0.2986-0.7317 ( 3584 PWs) bands (ev): -27.4977 -27.4977 -27.4365 -27.4365 -11.6235 -11.6235 -10.7778 -10.7778 -10.1279 -10.1279 -9.8552 -9.8552 -9.4182 -9.4182 -9.2082 -9.2082 -6.0478 -6.0478 -3.4125 -3.4125 1.6324 1.6324 2.3392 2.3392 2.8791 2.8791 7.0318 7.0318 7.1516 7.1516 7.5033 7.5033 7.6285 7.6285 8.7496 8.7496 10.9346 10.9346 11.2206 11.2206 k = 0.7292-0.2870-0.7098 ( 3586 PWs) bands (ev): -27.5009 -27.5009 -27.4356 -27.4356 -11.6146 -11.6146 -10.7728 -10.7728 -10.1165 -10.1165 -9.8491 -9.8491 -9.4196 -9.4196 -9.2039 -9.2039 -6.0595 -6.0595 -3.4159 -3.4159 1.6168 1.6168 2.3248 2.3248 2.8696 2.8696 7.0310 7.0310 7.1529 7.1529 7.5308 7.5308 7.6112 7.6112 8.7474 8.7474 10.9813 10.9813 11.1195 11.1195 k = 0.7228-0.2755-0.6880 ( 3590 PWs) bands (ev): -27.5042 -27.5042 -27.4348 -27.4348 -11.6051 -11.6051 -10.7670 -10.7670 -10.1057 -10.1057 -9.8421 -9.8421 -9.4209 -9.4209 -9.1997 -9.1997 -6.0719 -6.0719 -3.4195 -3.4195 1.6012 1.6012 2.3098 2.3098 2.8584 2.8584 7.0318 7.0318 7.1538 7.1538 7.5584 7.5584 7.5993 7.5993 8.7473 8.7473 10.9938 10.9938 11.0366 11.0366 k = 0.7164-0.2639-0.6661 ( 3590 PWs) bands (ev): -27.5076 -27.5076 -27.4340 -27.4340 -11.5949 -11.5949 -10.7604 -10.7604 -10.0959 -10.0959 -9.8341 -9.8341 -9.4219 -9.4219 -9.1955 -9.1955 -6.0848 -6.0848 -3.4232 -3.4232 1.5855 1.5855 2.2945 2.2945 2.8455 2.8455 7.0346 7.0346 7.1541 7.1541 7.5841 7.5841 7.5946 7.5946 8.7491 8.7491 10.9109 10.9109 11.0369 11.0369 k = 0.7101-0.2524-0.6442 ( 3588 PWs) bands (ev): -27.5110 -27.5110 -27.4334 -27.4334 -11.5840 -11.5840 -10.7530 -10.7530 -10.0870 -10.0870 -9.8250 -9.8250 -9.4226 -9.4226 -9.1914 -9.1914 -6.0983 -6.0983 -3.4272 -3.4272 1.5699 1.5699 2.2789 2.2789 2.8309 2.8309 7.0394 7.0394 7.1538 7.1538 7.5891 7.5891 7.6159 7.6159 8.7528 8.7528 10.8160 10.8160 11.0403 11.0403 k = 0.7037-0.2408-0.6223 ( 3592 PWs) bands (ev): -27.5144 -27.5144 -27.4328 -27.4328 -11.5726 -11.5726 -10.7448 -10.7448 -10.0791 -10.0791 -9.8148 -9.8148 -9.4231 -9.4231 -9.1873 -9.1873 -6.1124 -6.1124 -3.4312 -3.4312 1.5543 1.5543 2.2629 2.2629 2.8148 2.8148 7.0463 7.0463 7.1529 7.1529 7.5924 7.5924 7.6435 7.6435 8.7582 8.7582 10.7239 10.7239 11.0346 11.0346 k = 0.6973-0.2293-0.6005 ( 3588 PWs) bands (ev): -27.5179 -27.5179 -27.4323 -27.4323 -11.5606 -11.5606 -10.7358 -10.7358 -10.0724 -10.0724 -9.8034 -9.8034 -9.4233 -9.4233 -9.1833 -9.1833 -6.1272 -6.1272 -3.4354 -3.4354 1.5387 1.5387 2.2468 2.2468 2.7973 2.7973 7.0556 7.0556 7.1515 7.1515 7.6001 7.6001 7.6714 7.6714 8.7652 8.7652 10.6361 10.6361 11.0197 11.0197 k = 0.6910-0.2178-0.5786 ( 3584 PWs) bands (ev): -27.5214 -27.5214 -27.4318 -27.4318 -11.5480 -11.5480 -10.7260 -10.7260 -10.0667 -10.0667 -9.7910 -9.7910 -9.4233 -9.4233 -9.1794 -9.1794 -6.1425 -6.1425 -3.4398 -3.4398 1.5231 1.5231 2.2306 2.2306 2.7785 2.7785 7.0674 7.0674 7.1493 7.1493 7.6122 7.6122 7.6990 7.6990 8.7737 8.7737 10.5534 10.5534 10.9943 10.9943 k = 0.6846-0.2062-0.5567 ( 3586 PWs) bands (ev): -27.5249 -27.5249 -27.4315 -27.4315 -11.5351 -11.5351 -10.7155 -10.7155 -10.0621 -10.0621 -9.7775 -9.7775 -9.4230 -9.4230 -9.1756 -9.1756 -6.1584 -6.1584 -3.4442 -3.4442 1.5074 1.5074 2.2145 2.2145 2.7586 2.7586 7.0818 7.0818 7.1465 7.1465 7.6283 7.6283 7.7263 7.7263 8.7835 8.7835 10.4763 10.4763 10.9560 10.9560 k = 0.6782-0.1947-0.5349 ( 3588 PWs) bands (ev): -27.5283 -27.5283 -27.4312 -27.4312 -11.5218 -11.5218 -10.7042 -10.7042 -10.0583 -10.0583 -9.7631 -9.7631 -9.4225 -9.4225 -9.1719 -9.1719 -6.1748 -6.1748 -3.4487 -3.4487 1.4916 1.4916 2.1984 2.1984 2.7379 2.7379 7.0987 7.0987 7.1432 7.1432 7.6483 7.6483 7.7530 7.7530 8.7945 8.7945 10.4051 10.4051 10.9015 10.9015 k = 0.6719-0.1831-0.5130 ( 3582 PWs) bands (ev): -27.5318 -27.5318 -27.4309 -27.4309 -11.5082 -11.5082 -10.6923 -10.6923 -10.0554 -10.0554 -9.7479 -9.7479 -9.4217 -9.4217 -9.1682 -9.1682 -6.1919 -6.1919 -3.4533 -3.4533 1.4756 1.4756 2.1826 2.1826 2.7165 2.7165 7.1173 7.1173 7.1405 7.1405 7.6718 7.6718 7.7791 7.7791 8.8065 8.8065 10.3403 10.3403 10.8301 10.8301 k = 0.6655-0.1716-0.4911 ( 3572 PWs) bands (ev): -27.5353 -27.5353 -27.4308 -27.4308 -11.4944 -11.4944 -10.6797 -10.6797 -10.0533 -10.0533 -9.7320 -9.7320 -9.4208 -9.4208 -9.1647 -9.1647 -6.2095 -6.2095 -3.4580 -3.4580 1.4592 1.4592 2.1672 2.1672 2.6947 2.6947 7.1269 7.1269 7.1488 7.1488 7.6986 7.6986 7.8045 7.8045 8.8193 8.8193 10.2822 10.2822 10.7455 10.7455 k = 0.6591-0.1600-0.4692 ( 3572 PWs) bands (ev): -27.5388 -27.5388 -27.4307 -27.4307 -11.4804 -11.4804 -10.6666 -10.6666 -10.0517 -10.0517 -9.7156 -9.7156 -9.4196 -9.4196 -9.1613 -9.1613 -6.2276 -6.2276 -3.4627 -3.4627 1.4424 1.4424 2.1522 2.1522 2.6728 2.6728 7.1228 7.1228 7.1730 7.1730 7.7283 7.7283 7.8289 7.8289 8.8326 8.8326 10.2310 10.2310 10.6533 10.6533 k = 0.6528-0.1485-0.4474 ( 3578 PWs) bands (ev): -27.5422 -27.5422 -27.4306 -27.4306 -11.4664 -11.4664 -10.6528 -10.6528 -10.0507 -10.0507 -9.6987 -9.6987 -9.4182 -9.4182 -9.1581 -9.1581 -6.2463 -6.2463 -3.4675 -3.4675 1.4251 1.4251 2.1380 2.1380 2.6510 2.6510 7.1156 7.1156 7.2023 7.2023 7.7607 7.7607 7.8524 7.8524 8.8463 8.8463 10.1868 10.1868 10.5584 10.5584 k = 0.6464-0.1369-0.4255 ( 3568 PWs) bands (ev): -27.5455 -27.5455 -27.4306 -27.4306 -11.4524 -11.4524 -10.6386 -10.6386 -10.0500 -10.0500 -9.6815 -9.6815 -9.4166 -9.4166 -9.1549 -9.1549 -6.2654 -6.2654 -3.4722 -3.4722 1.4071 1.4071 2.1245 2.1245 2.6296 2.6296 7.1069 7.1069 7.2351 7.2351 7.7955 7.7955 7.8747 7.8747 8.8600 8.8600 10.1499 10.1499 10.4640 10.4640 k = 0.6400-0.1254-0.4036 ( 3570 PWs) bands (ev): -27.5488 -27.5488 -27.4307 -27.4307 -11.4386 -11.4386 -10.6240 -10.6240 -10.0496 -10.0496 -9.6642 -9.6642 -9.4148 -9.4148 -9.1519 -9.1519 -6.2850 -6.2850 -3.4770 -3.4770 1.3884 1.3884 2.1120 2.1120 2.6088 2.6088 7.0970 7.0970 7.2710 7.2710 7.8323 7.8323 7.8958 7.8958 8.8733 8.8733 10.1202 10.1202 10.3723 10.3723 k = 0.6337-0.1138-0.3817 ( 3572 PWs) bands (ev): -27.5521 -27.5521 -27.4307 -27.4307 -11.4249 -11.4249 -10.6091 -10.6091 -10.0494 -10.0494 -9.6468 -9.6468 -9.4127 -9.4127 -9.1490 -9.1490 -6.3049 -6.3049 -3.4817 -3.4817 1.3688 1.3688 2.1005 2.1005 2.5889 2.5889 7.0857 7.0857 7.3099 7.3099 7.8710 7.8710 7.9158 7.9158 8.8858 8.8858 10.0978 10.0978 10.2849 10.2849 k = 0.6273-0.1023-0.3599 ( 3570 PWs) bands (ev): -27.5553 -27.5553 -27.4309 -27.4309 -11.4115 -11.4115 -10.5939 -10.5939 -10.0494 -10.0494 -9.6294 -9.6294 -9.4105 -9.4105 -9.1462 -9.1462 -6.3251 -6.3251 -3.4864 -3.4864 1.3484 1.3484 2.0901 2.0901 2.5701 2.5701 7.0732 7.0732 7.3515 7.3515 7.9110 7.9110 7.9347 7.9347 8.8971 8.8971 10.0821 10.0821 10.2036 10.2036 k = 0.6209-0.0907-0.3380 ( 3562 PWs) bands (ev): -27.5583 -27.5583 -27.4310 -27.4310 -11.3985 -11.3985 -10.5786 -10.5786 -10.0494 -10.0494 -9.6121 -9.6121 -9.4081 -9.4081 -9.1436 -9.1436 -6.3456 -6.3456 -3.4910 -3.4910 1.3270 1.3270 2.0808 2.0808 2.5527 2.5527 7.0595 7.0595 7.3956 7.3956 7.9474 7.9474 7.9573 7.9573 8.9066 8.9066 10.0700 10.0700 10.1323 10.1323 k = 0.6146-0.0792-0.3161 ( 3556 PWs) bands (ev): -27.5613 -27.5613 -27.4312 -27.4312 -11.3858 -11.3858 -10.5632 -10.5632 -10.0494 -10.0494 -9.5951 -9.5951 -9.4055 -9.4055 -9.1411 -9.1411 -6.3663 -6.3663 -3.4955 -3.4955 1.3048 1.3048 2.0726 2.0726 2.5369 2.5369 7.0446 7.0446 7.4418 7.4418 7.9657 7.9657 7.9978 7.9978 8.9137 8.9137 10.0390 10.0390 10.0941 10.0941 k = 0.6082-0.0676-0.2943 ( 3554 PWs) bands (ev): -27.5642 -27.5642 -27.4314 -27.4314 -11.3736 -11.3736 -10.5479 -10.5479 -10.0493 -10.0493 -9.5785 -9.5785 -9.4027 -9.4027 -9.1386 -9.1386 -6.3869 -6.3869 -3.4999 -3.4999 1.2819 1.2819 2.0655 2.0655 2.5228 2.5228 7.0286 7.0286 7.4898 7.4898 7.9802 7.9802 8.0418 8.0418 8.9180 8.9180 9.9836 9.9836 10.0955 10.0955 k = 0.6019-0.0561-0.2724 ( 3546 PWs) bands (ev): -27.5670 -27.5670 -27.4317 -27.4317 -11.3620 -11.3620 -10.5327 -10.5327 -10.0492 -10.0492 -9.5623 -9.5623 -9.3997 -9.3997 -9.1364 -9.1364 -6.4076 -6.4076 -3.5042 -3.5042 1.2583 1.2583 2.0593 2.0593 2.5107 2.5107 7.0114 7.0114 7.5392 7.5392 7.9931 7.9931 8.0869 8.0869 8.9190 8.9190 9.9304 9.9304 10.1101 10.1101 k = 0.5955-0.0445-0.2505 ( 3546 PWs) bands (ev): -27.5697 -27.5697 -27.4319 -27.4319 -11.3509 -11.3509 -10.5178 -10.5178 -10.0490 -10.0490 -9.5466 -9.5466 -9.3966 -9.3966 -9.1342 -9.1342 -6.4280 -6.4280 -3.5084 -3.5084 1.2343 1.2343 2.0541 2.0541 2.5005 2.5005 6.9933 6.9933 7.5895 7.5895 8.0046 8.0046 8.1330 8.1330 8.9162 8.9162 9.8842 9.8842 10.1334 10.1334 k = 0.5891-0.0330-0.2286 ( 3544 PWs) bands (ev): -27.5722 -27.5722 -27.4322 -27.4322 -11.3404 -11.3404 -10.5033 -10.5033 -10.0486 -10.0486 -9.5316 -9.5316 -9.3933 -9.3933 -9.1321 -9.1321 -6.4482 -6.4482 -3.5124 -3.5124 1.2101 1.2101 2.0495 2.0495 2.4923 2.4923 6.9744 6.9744 7.6400 7.6400 8.0147 8.0147 8.1799 8.1799 8.9096 8.9096 9.8457 9.8457 10.1646 10.1646 k = 0.5828-0.0214-0.2068 ( 3540 PWs) bands (ev): -27.5746 -27.5746 -27.4324 -27.4324 -11.3306 -11.3306 -10.4893 -10.4893 -10.0481 -10.0481 -9.5173 -9.5173 -9.3900 -9.3900 -9.1301 -9.1301 -6.4679 -6.4679 -3.5162 -3.5162 1.1860 1.1860 2.0455 2.0455 2.4862 2.4862 6.9549 6.9549 7.6901 7.6901 8.0235 8.0235 8.2276 8.2276 8.8993 8.8993 9.8148 9.8148 10.2032 10.2032 k = 0.5764-0.0099-0.1849 ( 3536 PWs) bands (ev): -27.5768 -27.5768 -27.4327 -27.4327 -11.3215 -11.3215 -10.4759 -10.4759 -10.0474 -10.0474 -9.5038 -9.5038 -9.3865 -9.3865 -9.1282 -9.1282 -6.4871 -6.4871 -3.5198 -3.5198 1.1622 1.1622 2.0419 2.0419 2.4821 2.4821 6.9350 6.9350 7.7393 7.7393 8.0312 8.0312 8.2761 8.2761 8.8856 8.8856 9.7912 9.7912 10.2491 10.2491 k = 0.5700 0.0017-0.1630 ( 3536 PWs) bands (ev): -27.5789 -27.5789 -27.4330 -27.4330 -11.3130 -11.3130 -10.4632 -10.4632 -10.0466 -10.0466 -9.4912 -9.4912 -9.3831 -9.3831 -9.1263 -9.1263 -6.5054 -6.5054 -3.5232 -3.5232 1.1390 1.1390 2.0386 2.0386 2.4797 2.4797 6.9150 6.9150 7.7868 7.7868 8.0377 8.0377 8.3252 8.3252 8.8693 8.8693 9.7740 9.7740 10.3020 10.3020 k = 0.5637 0.0132-0.1412 ( 3540 PWs) bands (ev): -27.5809 -27.5809 -27.4332 -27.4332 -11.3053 -11.3053 -10.4514 -10.4514 -10.0457 -10.0457 -9.4795 -9.4795 -9.3796 -9.3796 -9.1246 -9.1246 -6.5229 -6.5229 -3.5264 -3.5264 1.1167 1.1167 2.0356 2.0356 2.4791 2.4791 6.8951 6.8951 7.8318 7.8318 8.0433 8.0433 8.3747 8.3747 8.8512 8.8512 9.7623 9.7623 10.3616 10.3616 k = 0.5573 0.0248-0.1193 ( 3546 PWs) bands (ev): -27.5827 -27.5827 -27.4334 -27.4334 -11.2983 -11.2983 -10.4404 -10.4404 -10.0447 -10.0447 -9.4688 -9.4688 -9.3763 -9.3763 -9.1229 -9.1229 -6.5394 -6.5394 -3.5293 -3.5293 1.0955 1.0955 2.0328 2.0328 2.4798 2.4798 6.8756 6.8756 7.8739 7.8739 8.0479 8.0479 8.4243 8.4243 8.8320 8.8320 9.7550 9.7550 10.4276 10.4276 k = 0.5509 0.0363-0.0974 ( 3536 PWs) bands (ev): -27.5843 -27.5843 -27.4337 -27.4337 -11.2921 -11.2921 -10.4304 -10.4304 -10.0437 -10.0437 -9.4592 -9.4592 -9.3730 -9.3730 -9.1214 -9.1214 -6.5546 -6.5546 -3.5320 -3.5320 1.0758 1.0758 2.0301 2.0301 2.4817 2.4817 6.8569 6.8569 7.9125 7.9125 8.0517 8.0517 8.4735 8.4735 8.8126 8.8126 9.7512 9.7512 10.4998 10.4998 k = 0.5446 0.0478-0.0755 ( 3534 PWs) bands (ev): -27.5857 -27.5857 -27.4339 -27.4339 -11.2865 -11.2865 -10.4215 -10.4215 -10.0426 -10.0426 -9.4505 -9.4505 -9.3701 -9.3701 -9.1199 -9.1199 -6.5684 -6.5684 -3.5344 -3.5344 1.0578 1.0578 2.0277 2.0277 2.4843 2.4843 6.8394 6.8394 7.9471 7.9471 8.0549 8.0549 8.5215 8.5215 8.7939 8.7939 9.7498 9.7498 10.5776 10.5776 k = 0.5382 0.0594-0.0537 ( 3536 PWs) bands (ev): -27.5869 -27.5869 -27.4341 -27.4341 -11.2818 -11.2818 -10.4136 -10.4136 -10.0415 -10.0415 -9.4430 -9.4430 -9.3674 -9.3674 -9.1186 -9.1186 -6.5808 -6.5808 -3.5365 -3.5365 1.0417 1.0417 2.0254 2.0254 2.4874 2.4874 6.8233 6.8233 7.9774 7.9774 8.0574 8.0574 8.5674 8.5674 8.7765 8.7765 9.7502 9.7502 10.6603 10.6603 k = 0.5318 0.0709-0.0318 ( 3540 PWs) bands (ev): -27.5880 -27.5880 -27.4342 -27.4342 -11.2777 -11.2777 -10.4069 -10.4069 -10.0405 -10.0405 -9.4366 -9.4366 -9.3650 -9.3650 -9.1174 -9.1174 -6.5915 -6.5915 -3.5383 -3.5383 1.0277 1.0277 2.0234 2.0234 2.4907 2.4907 6.8091 6.8091 8.0032 8.0032 8.0595 8.0595 8.6098 8.6098 8.7609 8.7609 9.7515 9.7515 10.7376 10.7376 k = 0.5255 0.0825-0.0099 ( 3548 PWs) bands (ev): -27.5889 -27.5889 -27.4343 -27.4343 -11.2744 -11.2744 -10.4014 -10.4014 -10.0396 -10.0396 -9.4313 -9.4313 -9.3630 -9.3630 -9.1164 -9.1164 -6.6004 -6.6004 -3.5398 -3.5398 1.0161 1.0161 2.0217 2.0217 2.4939 2.4939 6.7969 6.7969 8.0241 8.0241 8.0612 8.0612 8.6474 8.6474 8.7477 8.7477 9.7533 9.7533 10.7262 10.7262 k = 0.5191 0.0940 0.0120 ( 3548 PWs) bands (ev): -27.5896 -27.5896 -27.4345 -27.4345 -11.2719 -11.2719 -10.3971 -10.3971 -10.0388 -10.0388 -9.4271 -9.4271 -9.3615 -9.3615 -9.1156 -9.1156 -6.6074 -6.6074 -3.5409 -3.5409 1.0068 1.0068 2.0203 2.0203 2.4966 2.4966 6.7872 6.7872 8.0401 8.0401 8.0628 8.0628 8.6786 8.6786 8.7373 8.7373 9.7551 9.7551 10.7097 10.7097 k = 0.5127 0.1056 0.0338 ( 3546 PWs) bands (ev): -27.5900 -27.5900 -27.4345 -27.4345 -11.2701 -11.2701 -10.3940 -10.3940 -10.0383 -10.0383 -9.4241 -9.4241 -9.3604 -9.3604 -9.1150 -9.1150 -6.6125 -6.6125 -3.5418 -3.5418 1.0002 1.0002 2.0193 2.0193 2.4987 2.4987 6.7801 6.7801 8.0508 8.0508 8.0646 8.0646 8.7017 8.7017 8.7300 8.7300 9.7566 9.7566 10.6976 10.6976 k = 0.5064 0.1171 0.0557 ( 3556 PWs) bands (ev): -27.5903 -27.5903 -27.4346 -27.4346 -11.2690 -11.2690 -10.3922 -10.3922 -10.0379 -10.0379 -9.4223 -9.4223 -9.3597 -9.3597 -9.1146 -9.1146 -6.6156 -6.6156 -3.5423 -3.5423 0.9961 0.9961 2.0187 2.0187 2.5001 2.5001 6.7757 6.7757 8.0560 8.0560 8.0669 8.0669 8.7145 8.7145 8.7273 8.7273 9.7576 9.7576 10.6902 10.6902 k = 0.5000 0.1287 0.0776 ( 3546 PWs) bands (ev): -27.5904 -27.5904 -27.4346 -27.4346 -11.2686 -11.2686 -10.3916 -10.3916 -10.0378 -10.0378 -9.4217 -9.4217 -9.3595 -9.3595 -9.1145 -9.1145 -6.6167 -6.6167 -3.5424 -3.5424 0.9948 0.9948 2.0185 2.0185 2.5005 2.5005 6.7742 6.7742 8.0574 8.0574 8.0681 8.0681 8.7172 8.7172 8.7280 8.7280 9.7579 9.7579 10.6877 10.6878 k = 0.5000 0.1287 0.0776 ( 3546 PWs) bands (ev): -27.5904 -27.5904 -27.4346 -27.4346 -11.2686 -11.2686 -10.3916 -10.3916 -10.0378 -10.0378 -9.4217 -9.4217 -9.3595 -9.3595 -9.1145 -9.1145 -6.6167 -6.6167 -3.5424 -3.5424 0.9948 0.9948 2.0185 2.0185 2.5005 2.5005 6.7742 6.7742 8.0574 8.0574 8.0681 8.0681 8.7172 8.7172 8.7280 8.7280 9.7579 9.7579 10.6877 10.6878 k = 0.4762 0.1226 0.0739 ( 3552 PWs) bands (ev): -27.5904 -27.5904 -27.4346 -27.4346 -11.2686 -11.2686 -10.3915 -10.3915 -10.0378 -10.0378 -9.4217 -9.4217 -9.3595 -9.3595 -9.1145 -9.1145 -6.6168 -6.6168 -3.5423 -3.5423 0.9946 0.9946 2.0184 2.0184 2.5005 2.5005 6.7762 6.7762 8.0577 8.0577 8.0684 8.0684 8.7170 8.7170 8.7279 8.7279 9.7579 9.7579 10.6538 10.6539 k = 0.4524 0.1164 0.0702 ( 3537 PWs) bands (ev): -27.5904 -27.5904 -27.4346 -27.4346 -11.2687 -11.2687 -10.3915 -10.3915 -10.0378 -10.0378 -9.4217 -9.4217 -9.3595 -9.3595 -9.1143 -9.1143 -6.6170 -6.6170 -3.5421 -3.5421 0.9941 0.9941 2.0181 2.0181 2.5005 2.5005 6.7820 6.7820 8.0588 8.0588 8.0696 8.0696 8.7165 8.7165 8.7274 8.7274 9.7579 9.7579 10.5844 10.5844 k = 0.4286 0.1103 0.0665 ( 3537 PWs) bands (ev): -27.5904 -27.5904 -27.4346 -27.4346 -11.2688 -11.2688 -10.3915 -10.3915 -10.0378 -10.0378 -9.4217 -9.4217 -9.3595 -9.3595 -9.1141 -9.1141 -6.6174 -6.6174 -3.5416 -3.5416 0.9933 0.9933 2.0177 2.0177 2.5004 2.5004 6.7916 6.7916 8.0605 8.0605 8.0714 8.0714 8.7156 8.7156 8.7265 8.7265 9.7578 9.7578 10.5017 10.5017 k = 0.4048 0.1042 0.0628 ( 3531 PWs) bands (ev): -27.5904 -27.5904 -27.4346 -27.4346 -11.2689 -11.2689 -10.3914 -10.3914 -10.0379 -10.0379 -9.4217 -9.4217 -9.3595 -9.3595 -9.1137 -9.1137 -6.6180 -6.6180 -3.5410 -3.5410 0.9921 0.9921 2.0172 2.0172 2.5003 2.5003 6.8048 6.8048 8.0628 8.0628 8.0739 8.0739 8.7145 8.7145 8.7254 8.7254 9.7577 9.7577 10.4122 10.4122 k = 0.3810 0.0980 0.0591 ( 3528 PWs) bands (ev): -27.5904 -27.5904 -27.4346 -27.4346 -11.2690 -11.2690 -10.3913 -10.3913 -10.0379 -10.0379 -9.4217 -9.4217 -9.3595 -9.3595 -9.1133 -9.1133 -6.6188 -6.6188 -3.5402 -3.5402 0.9907 0.9907 2.0165 2.0165 2.5002 2.5002 6.8215 6.8215 8.0657 8.0657 8.0771 8.0771 8.7130 8.7130 8.7240 8.7240 9.7574 9.7574 10.3189 10.3189 k = 0.3571 0.0919 0.0554 ( 3523 PWs) bands (ev): -27.5905 -27.5905 -27.4346 -27.4346 -11.2692 -11.2692 -10.3912 -10.3912 -10.0379 -10.0379 -9.4217 -9.4217 -9.3594 -9.3594 -9.1128 -9.1128 -6.6196 -6.6196 -3.5393 -3.5393 0.9891 0.9891 2.0157 2.0157 2.5001 2.5001 6.8416 6.8416 8.0692 8.0692 8.0808 8.0808 8.7113 8.7113 8.7223 8.7223 9.7570 9.7570 10.2240 10.2240 k = 0.3333 0.0858 0.0517 ( 3511 PWs) bands (ev): -27.5905 -27.5905 -27.4346 -27.4346 -11.2694 -11.2694 -10.3911 -10.3911 -10.0379 -10.0379 -9.4217 -9.4217 -9.3594 -9.3594 -9.1122 -9.1122 -6.6206 -6.6206 -3.5382 -3.5382 0.9872 0.9872 2.0149 2.0149 2.4999 2.4999 6.8647 6.8647 8.0732 8.0732 8.0851 8.0851 8.7093 8.7093 8.7204 8.7204 9.7562 9.7562 10.1289 10.1289 k = 0.3095 0.0797 0.0480 ( 3511 PWs) bands (ev): -27.5905 -27.5905 -27.4346 -27.4346 -11.2696 -11.2696 -10.3910 -10.3910 -10.0380 -10.0380 -9.4217 -9.4217 -9.3594 -9.3594 -9.1116 -9.1116 -6.6217 -6.6217 -3.5371 -3.5371 0.9851 0.9851 2.0139 2.0139 2.4998 2.4998 6.8904 6.8904 8.0775 8.0775 8.0898 8.0898 8.7071 8.7071 8.7183 8.7183 9.7547 9.7547 10.0351 10.0351 k = 0.2857 0.0735 0.0443 ( 3514 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2698 -11.2698 -10.3909 -10.3909 -10.0380 -10.0380 -9.4217 -9.4217 -9.3594 -9.3594 -9.1110 -9.1110 -6.6228 -6.6228 -3.5359 -3.5359 0.9830 0.9830 2.0129 2.0129 2.4996 2.4996 6.9186 6.9186 8.0821 8.0821 8.0948 8.0948 8.7048 8.7048 8.7160 8.7160 9.7514 9.7514 9.9448 9.9448 k = 0.2619 0.0674 0.0406 ( 3520 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2701 -11.2701 -10.3908 -10.3908 -10.0380 -10.0380 -9.4217 -9.4217 -9.3594 -9.3594 -9.1103 -9.1103 -6.6240 -6.6240 -3.5347 -3.5347 0.9807 0.9807 2.0118 2.0118 2.4994 2.4994 6.9486 6.9486 8.0869 8.0869 8.1000 8.1000 8.7023 8.7023 8.7136 8.7137 9.7425 9.7425 9.8624 9.8624 k = 0.2381 0.0613 0.0369 ( 3526 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2703 -11.2703 -10.3906 -10.3906 -10.0381 -10.0381 -9.4217 -9.4217 -9.3594 -9.3594 -9.1096 -9.1096 -6.6252 -6.6252 -3.5334 -3.5334 0.9785 0.9785 2.0108 2.0108 2.4992 2.4992 6.9800 6.9800 8.0918 8.0918 8.1053 8.1053 8.6998 8.6998 8.7112 8.7112 9.7131 9.7131 9.8040 9.8040 k = 0.2143 0.0551 0.0332 ( 3529 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2706 -11.2706 -10.3905 -10.3905 -10.0381 -10.0381 -9.4217 -9.4217 -9.3594 -9.3594 -9.1089 -9.1089 -6.6264 -6.6264 -3.5322 -3.5322 0.9762 0.9762 2.0098 2.0098 2.4990 2.4990 7.0121 7.0121 8.0967 8.0967 8.1106 8.1106 8.6972 8.6972 8.7088 8.7088 9.6513 9.6513 9.7820 9.7820 k = 0.1905 0.0490 0.0296 ( 3523 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2708 -11.2708 -10.3904 -10.3904 -10.0381 -10.0381 -9.4218 -9.4218 -9.3594 -9.3594 -9.1083 -9.1083 -6.6275 -6.6275 -3.5310 -3.5310 0.9741 0.9741 2.0088 2.0088 2.4988 2.4988 7.0445 7.0445 8.1015 8.1015 8.1158 8.1158 8.6947 8.6947 8.7064 8.7064 9.5792 9.5792 9.7754 9.7754 k = 0.1667 0.0429 0.0259 ( 3529 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2710 -11.2710 -10.3903 -10.3903 -10.0381 -10.0381 -9.4218 -9.4218 -9.3594 -9.3594 -9.1076 -9.1076 -6.6286 -6.6286 -3.5298 -3.5298 0.9720 0.9720 2.0079 2.0079 2.4987 2.4987 7.0761 7.0761 8.1061 8.1061 8.1207 8.1207 8.6924 8.6924 8.7041 8.7041 9.5089 9.5089 9.7728 9.7728 k = 0.1429 0.0368 0.0222 ( 3523 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2712 -11.2712 -10.3902 -10.3902 -10.0382 -10.0382 -9.4218 -9.4218 -9.3594 -9.3594 -9.1071 -9.1071 -6.6296 -6.6296 -3.5288 -3.5288 0.9702 0.9702 2.0070 2.0070 2.4985 2.4985 7.1062 7.1062 8.1103 8.1103 8.1253 8.1253 8.6901 8.6901 8.7020 8.7020 9.4442 9.4442 9.7715 9.7715 k = 0.1190 0.0306 0.0185 ( 3514 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2714 -11.2714 -10.3901 -10.3901 -10.0382 -10.0382 -9.4218 -9.4218 -9.3594 -9.3594 -9.1066 -9.1066 -6.6304 -6.6304 -3.5279 -3.5279 0.9685 0.9685 2.0063 2.0063 2.4984 2.4984 7.1340 7.1340 8.1141 8.1141 8.1294 8.1294 8.6882 8.6882 8.7001 8.7001 9.3866 9.3866 9.7709 9.7709 k = 0.0952 0.0245 0.0148 ( 3505 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2715 -11.2715 -10.3900 -10.3900 -10.0382 -10.0382 -9.4218 -9.4218 -9.3594 -9.3594 -9.1061 -9.1061 -6.6312 -6.6312 -3.5271 -3.5271 0.9671 0.9671 2.0056 2.0056 2.4983 2.4983 7.1584 7.1584 8.1174 8.1174 8.1329 8.1329 8.6864 8.6864 8.6984 8.6984 9.3375 9.3375 9.7706 9.7706 k = 0.0714 0.0184 0.0111 ( 3505 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2716 -11.2716 -10.3899 -10.3899 -10.0382 -10.0382 -9.4218 -9.4218 -9.3594 -9.3594 -9.1058 -9.1058 -6.6318 -6.6318 -3.5265 -3.5265 0.9660 0.9660 2.0051 2.0051 2.4982 2.4982 7.1785 7.1785 8.1200 8.1200 8.1358 8.1358 8.6851 8.6851 8.6971 8.6971 9.2981 9.2981 9.7704 9.7704 k = 0.0476 0.0123 0.0074 ( 3508 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2717 -11.2717 -10.3899 -10.3899 -10.0382 -10.0382 -9.4218 -9.4218 -9.3594 -9.3594 -9.1055 -9.1055 -6.6322 -6.6322 -3.5260 -3.5260 0.9651 0.9651 2.0048 2.0048 2.4981 2.4981 7.1936 7.1936 8.1219 8.1219 8.1378 8.1378 8.6840 8.6840 8.6961 8.6961 9.2692 9.2692 9.7704 9.7704 k = 0.0238 0.0061 0.0037 ( 3511 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2718 -11.2718 -10.3898 -10.3898 -10.0383 -10.0383 -9.4218 -9.4218 -9.3594 -9.3594 -9.1054 -9.1054 -6.6325 -6.6325 -3.5257 -3.5257 0.9646 0.9646 2.0045 2.0045 2.4980 2.4980 7.2029 7.2029 8.1231 8.1231 8.1391 8.1391 8.6834 8.6834 8.6955 8.6955 9.2515 9.2515 9.7703 9.7703 k = 0.0000 0.0000 0.0000 ( 3511 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2718 -11.2718 -10.3898 -10.3898 -10.0383 -10.0383 -9.4218 -9.4218 -9.3594 -9.3594 -9.1053 -9.1053 -6.6326 -6.6326 -3.5256 -3.5256 0.9645 0.9645 2.0045 2.0045 2.4980 2.4980 7.2061 7.2061 8.1235 8.1235 8.1395 8.1395 8.6832 8.6832 8.6953 8.6953 9.2456 9.2456 9.7703 9.7703 k = 0.0000 0.0000 0.0000 ( 3511 PWs) bands (ev): -27.5905 -27.5905 -27.4345 -27.4345 -11.2718 -11.2718 -10.3898 -10.3898 -10.0383 -10.0383 -9.4218 -9.4218 -9.3594 -9.3594 -9.1053 -9.1053 -6.6326 -6.6326 -3.5256 -3.5256 0.9645 0.9645 2.0045 2.0045 2.4980 2.4980 7.2061 7.2061 8.1235 8.1235 8.1395 8.1395 8.6832 8.6832 8.6953 8.6953 9.2456 9.2456 9.7703 9.7703 k = 0.0063-0.0115-0.0217 ( 3506 PWs) bands (ev): -27.5904 -27.5904 -27.4345 -27.4345 -11.2721 -11.2721 -10.3904 -10.3904 -10.0384 -10.0384 -9.4224 -9.4224 -9.3596 -9.3596 -9.1055 -9.1055 -6.6315 -6.6315 -3.5255 -3.5255 0.9659 0.9659 2.0047 2.0047 2.4977 2.4977 7.2056 7.2056 8.1215 8.1215 8.1376 8.1376 8.6809 8.6809 8.6949 8.6949 9.2506 9.2506 9.7699 9.7699 k = 0.0126-0.0229-0.0434 ( 3506 PWs) bands (ev): -27.5901 -27.5901 -27.4344 -27.4344 -11.2732 -11.2732 -10.3923 -10.3923 -10.0387 -10.0387 -9.4241 -9.4241 -9.3603 -9.3603 -9.1059 -9.1059 -6.6283 -6.6283 -3.5253 -3.5253 0.9701 0.9701 2.0056 2.0056 2.4967 2.4967 7.2042 7.2042 8.1143 8.1143 8.1331 8.1331 8.6689 8.6689 8.6990 8.6990 9.2657 9.2657 9.7688 9.7688 k = 0.0189-0.0344-0.0651 ( 3510 PWs) bands (ev): -27.5897 -27.5897 -27.4343 -27.4343 -11.2749 -11.2749 -10.3954 -10.3954 -10.0393 -10.0393 -9.4270 -9.4270 -9.3615 -9.3615 -9.1066 -9.1066 -6.6230 -6.6230 -3.5248 -3.5248 0.9772 0.9772 2.0069 2.0069 2.4952 2.4952 7.2020 7.2020 8.1008 8.1008 8.1277 8.1277 8.6465 8.6465 8.7084 8.7084 9.2902 9.2902 9.7671 9.7671 k = 0.0252-0.0458-0.0868 ( 3510 PWs) bands (ev): -27.5890 -27.5890 -27.4342 -27.4342 -11.2774 -11.2774 -10.3997 -10.3997 -10.0400 -10.0400 -9.4311 -9.4311 -9.3631 -9.3631 -9.1075 -9.1075 -6.6157 -6.6157 -3.5242 -3.5242 0.9869 0.9869 2.0088 2.0088 2.4933 2.4933 7.1989 7.1989 8.0812 8.0812 8.1218 8.1218 8.6157 8.6157 8.7217 8.7217 9.3232 9.3232 9.7653 9.7653 k = 0.0316-0.0573-0.1084 ( 3508 PWs) bands (ev): -27.5881 -27.5881 -27.4341 -27.4341 -11.2805 -11.2805 -10.4051 -10.4051 -10.0409 -10.0409 -9.4362 -9.4362 -9.3652 -9.3652 -9.1087 -9.1087 -6.6065 -6.6065 -3.5234 -3.5234 0.9992 0.9992 2.0111 2.0111 2.4910 2.4910 7.1949 7.1949 8.0568 8.0568 8.1148 8.1148 8.5779 8.5779 8.7382 8.7382 9.3634 9.3634 9.7642 9.7642 k = 0.0379-0.0687-0.1301 ( 3510 PWs) bands (ev): -27.5871 -27.5871 -27.4340 -27.4340 -11.2844 -11.2844 -10.4118 -10.4118 -10.0419 -10.0419 -9.4425 -9.4425 -9.3677 -9.3677 -9.1100 -9.1100 -6.5954 -6.5954 -3.5224 -3.5224 1.0139 1.0139 2.0139 2.0139 2.4887 2.4887 7.1901 7.1901 8.0287 8.0287 8.1064 8.1064 8.5345 8.5345 8.7573 8.7573 9.4089 9.4089 9.7649 9.7649 k = 0.0442-0.0802-0.1518 ( 3514 PWs) bands (ev): -27.5859 -27.5859 -27.4338 -27.4338 -11.2889 -11.2889 -10.4196 -10.4196 -10.0429 -10.0429 -9.4498 -9.4498 -9.3705 -9.3705 -9.1115 -9.1115 -6.5827 -6.5827 -3.5212 -3.5212 1.0309 1.0309 2.0171 2.0171 2.4865 2.4865 7.1845 7.1845 7.9975 7.9975 8.0960 8.0960 8.4872 8.4872 8.7786 8.7786 9.4574 9.4574 9.7694 9.7694 k = 0.0505-0.0916-0.1735 ( 3526 PWs) bands (ev): -27.5845 -27.5845 -27.4336 -27.4336 -11.2942 -11.2942 -10.4285 -10.4285 -10.0440 -10.0440 -9.4582 -9.4582 -9.3737 -9.3737 -9.1132 -9.1132 -6.5684 -6.5684 -3.5198 -3.5198 1.0500 1.0500 2.0207 2.0207 2.4847 2.4847 7.1782 7.1782 7.9640 7.9640 8.0834 8.0834 8.4376 8.4376 8.8016 8.8016 9.5049 9.5049 9.7808 9.7808 k = 0.0568-0.1031-0.1952 ( 3528 PWs) bands (ev): -27.5829 -27.5829 -27.4334 -27.4334 -11.3002 -11.3002 -10.4384 -10.4384 -10.0451 -10.0451 -9.4676 -9.4676 -9.3770 -9.3770 -9.1150 -9.1150 -6.5526 -6.5526 -3.5183 -3.5183 1.0708 1.0708 2.0246 2.0246 2.4836 2.4836 7.1711 7.1711 7.9287 7.9287 8.0681 8.0681 8.3873 8.3873 8.8256 8.8256 9.5468 9.5468 9.8036 9.8036 k = 0.0631-0.1145-0.2169 ( 3530 PWs) bands (ev): -27.5811 -27.5811 -27.4331 -27.4331 -11.3069 -11.3069 -10.4493 -10.4493 -10.0461 -10.0461 -9.4781 -9.4781 -9.3806 -9.3806 -9.1169 -9.1169 -6.5356 -6.5356 -3.5165 -3.5165 1.0933 1.0933 2.0289 2.0289 2.4833 2.4833 7.1634 7.1634 7.8919 7.8919 8.0493 8.0493 8.3382 8.3382 8.8501 8.8501 9.5791 9.5791 9.8412 9.8412 k = 0.0694-0.1260-0.2386 ( 3542 PWs) bands (ev): -27.5792 -27.5792 -27.4329 -27.4329 -11.3144 -11.3144 -10.4611 -10.4611 -10.0471 -10.0471 -9.4895 -9.4895 -9.3842 -9.3842 -9.1189 -9.1189 -6.5176 -6.5176 -3.5145 -3.5145 1.1170 1.1170 2.0334 2.0334 2.4843 2.4843 7.1550 7.1550 7.8540 7.8540 8.0263 8.0263 8.2920 8.2920 8.8741 8.8741 9.6015 9.6015 9.8936 9.8936 k = 0.0757-0.1374-0.2603 ( 3544 PWs) bands (ev): -27.5772 -27.5772 -27.4326 -27.4326 -11.3225 -11.3225 -10.4737 -10.4737 -10.0479 -10.0479 -9.5019 -9.5019 -9.3878 -9.3878 -9.1209 -9.1209 -6.4986 -6.4986 -3.5122 -3.5122 1.1417 1.1417 2.0383 2.0383 2.4866 2.4866 7.1459 7.1459 7.8154 7.8154 7.9986 7.9986 8.2505 8.2505 8.8968 8.8968 9.6177 9.6177 9.9570 9.9570 k = 0.0821-0.1489-0.2820 ( 3544 PWs) bands (ev): -27.5749 -27.5749 -27.4324 -27.4324 -11.3313 -11.3313 -10.4870 -10.4870 -10.0486 -10.0486 -9.5151 -9.5151 -9.3915 -9.3915 -9.1231 -9.1231 -6.4788 -6.4788 -3.5098 -3.5098 1.1672 1.1672 2.0434 2.0434 2.4905 2.4905 7.1362 7.1362 7.7762 7.7762 7.9662 7.9662 8.2144 8.2144 8.9172 8.9172 9.6319 9.6319 10.0269 10.0269 k = 0.0884-0.1603-0.3036 ( 3544 PWs) bands (ev): -27.5726 -27.5726 -27.4321 -27.4321 -11.3408 -11.3408 -10.5010 -10.5010 -10.0491 -10.0491 -9.5291 -9.5291 -9.3950 -9.3950 -9.1254 -9.1254 -6.4585 -6.4585 -3.5071 -3.5071 1.1930 1.1930 2.0490 2.0490 2.4961 2.4961 7.1258 7.1258 7.7366 7.7366 7.9300 7.9300 8.1837 8.1837 8.9342 8.9342 9.6474 9.6474 10.0998 10.0998 k = 0.0947-0.1718-0.3253 ( 3546 PWs) bands (ev): -27.5701 -27.5701 -27.4319 -27.4319 -11.3509 -11.3509 -10.5154 -10.5154 -10.0495 -10.0495 -9.5439 -9.5439 -9.3984 -9.3984 -9.1277 -9.1277 -6.4377 -6.4377 -3.5042 -3.5042 1.2190 1.2190 2.0550 2.0550 2.5036 2.5036 7.1147 7.1147 7.6969 7.6969 7.8915 7.8915 8.1576 8.1576 8.9470 8.9470 9.6663 9.6663 10.1732 10.1732 k = 0.1010-0.1832-0.3470 ( 3548 PWs) bands (ev): -27.5675 -27.5675 -27.4316 -27.4316 -11.3616 -11.3616 -10.5302 -10.5302 -10.0498 -10.0498 -9.5593 -9.5593 -9.4017 -9.4017 -9.1302 -9.1302 -6.4166 -6.4166 -3.5011 -3.5011 1.2449 1.2449 2.0615 2.0615 2.5130 2.5130 7.1028 7.1028 7.6571 7.6571 7.8524 7.8524 8.1352 8.1352 8.9549 8.9549 9.6901 9.6901 10.2453 10.2453 k = 0.1073-0.1947-0.3687 ( 3552 PWs) bands (ev): -27.5647 -27.5647 -27.4314 -27.4314 -11.3729 -11.3729 -10.5453 -10.5453 -10.0499 -10.0499 -9.5753 -9.5753 -9.4048 -9.4048 -9.1327 -9.1327 -6.3954 -6.3954 -3.4978 -3.4978 1.2703 1.2703 2.0687 2.0687 2.5242 2.5242 7.0902 7.0902 7.6176 7.6176 7.8143 7.8143 8.1152 8.1152 8.9578 8.9578 9.7191 9.7191 10.3153 10.3153 k = 0.1136-0.2061-0.3904 ( 3548 PWs) bands (ev): -27.5619 -27.5619 -27.4312 -27.4312 -11.3848 -11.3848 -10.5605 -10.5605 -10.0500 -10.0500 -9.5918 -9.5918 -9.4078 -9.4078 -9.1354 -9.1354 -6.3741 -6.3741 -3.4943 -3.4943 1.2950 1.2950 2.0765 2.0765 2.5373 2.5373 7.0769 7.0769 7.5784 7.5784 7.7787 7.7787 8.0970 8.0970 8.9557 8.9557 9.7532 9.7532 10.3827 10.3827 k = 0.1199-0.2176-0.4121 ( 3550 PWs) bands (ev): -27.5589 -27.5589 -27.4310 -27.4310 -11.3971 -11.3971 -10.5758 -10.5758 -10.0500 -10.0500 -9.6086 -9.6086 -9.4105 -9.4105 -9.1382 -9.1382 -6.3529 -6.3529 -3.4905 -3.4905 1.3190 1.3190 2.0852 2.0852 2.5522 2.5522 7.0628 7.0628 7.5397 7.5397 7.7464 7.7464 8.0800 8.0800 8.9491 8.9491 9.7917 9.7917 10.4481 10.4481 k = 0.1262-0.2290-0.4338 ( 3548 PWs) bands (ev): -27.5559 -27.5559 -27.4308 -27.4308 -11.4098 -11.4098 -10.5911 -10.5911 -10.0500 -10.0500 -9.6256 -9.6256 -9.4131 -9.4131 -9.1411 -9.1411 -6.3319 -6.3319 -3.4866 -3.4866 1.3420 1.3420 2.0946 2.0946 2.5686 2.5686 7.0479 7.0479 7.5016 7.5016 7.7183 7.7183 8.0636 8.0636 8.9387 8.9387 9.8333 9.8333 10.5122 10.5122 k = 0.1326-0.2405-0.4555 ( 3554 PWs) bands (ev): -27.5527 -27.5527 -27.4307 -27.4307 -11.4229 -11.4229 -10.6062 -10.6062 -10.0500 -10.0500 -9.6429 -9.6429 -9.4154 -9.4154 -9.1441 -9.1441 -6.3112 -6.3112 -3.4824 -3.4824 1.3640 1.3640 2.1049 2.1049 2.5864 2.5864 7.0325 7.0325 7.4643 7.4643 7.6947 7.6947 8.0477 8.0477 8.9252 8.9252 9.8767 9.8767 10.5763 10.5763 k = 0.1389-0.2519-0.4772 ( 3556 PWs) bands (ev): -27.5495 -27.5495 -27.4306 -27.4306 -11.4363 -11.4363 -10.6211 -10.6211 -10.0501 -10.0501 -9.6602 -9.6602 -9.4175 -9.4175 -9.1472 -9.1472 -6.2908 -6.2908 -3.4781 -3.4781 1.3849 1.3849 2.1161 2.1161 2.6054 2.6054 7.0167 7.0167 7.4278 7.4278 7.6759 7.6759 8.0322 8.0322 8.9094 8.9094 9.9204 9.9204 10.6419 10.6419 k = 0.1452-0.2634-0.4988 ( 3556 PWs) bands (ev): -27.5462 -27.5462 -27.4305 -27.4305 -11.4499 -11.4499 -10.6357 -10.6357 -10.0504 -10.0504 -9.6775 -9.6775 -9.4194 -9.4194 -9.1505 -9.1505 -6.2708 -6.2708 -3.4737 -3.4737 1.4048 1.4048 2.1281 2.1281 2.6254 2.6254 7.0009 7.0009 7.3924 7.3924 7.6618 7.6618 8.0168 8.0168 8.8919 8.8919 9.9630 9.9630 10.7104 10.7104 k = 0.1515-0.2748-0.5205 ( 3558 PWs) bands (ev): -27.5429 -27.5429 -27.4305 -27.4305 -11.4637 -11.4637 -10.6498 -10.6498 -10.0510 -10.0510 -9.6946 -9.6946 -9.4211 -9.4211 -9.1538 -9.1538 -6.2513 -6.2513 -3.4691 -3.4691 1.4237 1.4237 2.1408 2.1408 2.6462 2.6462 6.9852 6.9852 7.3581 7.3581 7.6524 7.6524 8.0017 8.0017 8.8733 8.8733 10.0032 10.0032 10.7830 10.7830 k = 0.1578-0.2863-0.5422 ( 3556 PWs) bands (ev): -27.5395 -27.5395 -27.4306 -27.4306 -11.4774 -11.4774 -10.6635 -10.6635 -10.0519 -10.0519 -9.7114 -9.7114 -9.4226 -9.4226 -9.1573 -9.1573 -6.2324 -6.2324 -3.4644 -3.4644 1.4416 1.4416 2.1542 2.1542 2.6673 2.6673 6.9701 6.9701 7.3251 7.3251 7.6473 7.6473 7.9869 7.9869 8.8542 8.8542 10.0400 10.0400 10.8604 10.8604 k = 0.1641-0.2977-0.5639 ( 3564 PWs) bands (ev): -27.5361 -27.5361 -27.4307 -27.4307 -11.4912 -11.4912 -10.6767 -10.6767 -10.0533 -10.0533 -9.7279 -9.7279 -9.4239 -9.4239 -9.1609 -9.1609 -6.2140 -6.2140 -3.4597 -3.4597 1.4587 1.4587 2.1682 2.1682 2.6887 2.6887 6.9559 6.9559 7.2933 7.2933 7.6460 7.6460 7.9724 7.9724 8.8350 8.8350 10.0727 10.0727 10.9424 10.9424 k = 0.1704-0.3092-0.5856 ( 3562 PWs) bands (ev): -27.5327 -27.5327 -27.4308 -27.4308 -11.5049 -11.5049 -10.6893 -10.6893 -10.0552 -10.0552 -9.7438 -9.7438 -9.4249 -9.4249 -9.1646 -9.1646 -6.1961 -6.1961 -3.4549 -3.4549 1.4751 1.4751 2.1826 2.1826 2.7100 2.7100 6.9430 6.9430 7.2631 7.2631 7.6480 7.6480 7.9587 7.9587 8.8160 8.8160 10.1009 10.1009 11.0265 11.0265 k = 0.1767-0.3206-0.6073 ( 3570 PWs) bands (ev): -27.5292 -27.5292 -27.4310 -27.4310 -11.5184 -11.5184 -10.7013 -10.7013 -10.0578 -10.0578 -9.7591 -9.7591 -9.4257 -9.4257 -9.1684 -9.1684 -6.1789 -6.1789 -3.4500 -3.4500 1.4910 1.4910 2.1974 2.1974 2.7310 2.7310 6.9316 6.9316 7.2343 7.2343 7.6523 7.6523 7.9461 7.9461 8.7977 8.7977 10.1244 10.1244 11.1037 11.1037 k = 0.1831-0.3321-0.6290 ( 3570 PWs) bands (ev): -27.5258 -27.5258 -27.4313 -27.4313 -11.5316 -11.5316 -10.7126 -10.7126 -10.0613 -10.0613 -9.7736 -9.7736 -9.4263 -9.4263 -9.1723 -9.1723 -6.1622 -6.1622 -3.4452 -3.4452 1.5064 1.5064 2.2124 2.2124 2.7515 2.7515 6.9219 6.9219 7.2072 7.2072 7.6582 7.6582 7.9353 7.9353 8.7801 8.7801 10.1433 10.1433 11.1704 11.1704 k = 0.1894-0.3435-0.6507 ( 3568 PWs) bands (ev): -27.5223 -27.5223 -27.4317 -27.4317 -11.5445 -11.5445 -10.7232 -10.7232 -10.0656 -10.0656 -9.7873 -9.7873 -9.4266 -9.4266 -9.1763 -9.1763 -6.1462 -6.1462 -3.4404 -3.4404 1.5215 1.5215 2.2276 2.2276 2.7711 2.7711 6.9142 6.9142 7.1818 7.1818 7.6645 7.6645 7.9271 7.9271 8.7636 8.7636 10.1575 10.1575 11.2339 11.2339 k = 0.1957-0.3550-0.6724 ( 3562 PWs) bands (ev): -27.5188 -27.5188 -27.4321 -27.4321 -11.5570 -11.5570 -10.7330 -10.7330 -10.0709 -10.0709 -9.8000 -9.8000 -9.4266 -9.4266 -9.1804 -9.1804 -6.1308 -6.1308 -3.4357 -3.4357 1.5363 1.5363 2.2429 2.2429 2.7898 2.7898 6.9086 6.9086 7.1582 7.1582 7.6696 7.6696 7.9227 7.9227 8.7483 8.7483 10.1672 10.1672 11.2975 11.2975 k = 0.2020-0.3664-0.6941 ( 3572 PWs) bands (ev): -27.5154 -27.5154 -27.4326 -27.4326 -11.5690 -11.5690 -10.7421 -10.7421 -10.0772 -10.0772 -9.8116 -9.8116 -9.4264 -9.4264 -9.1846 -9.1846 -6.1160 -6.1160 -3.4311 -3.4311 1.5511 1.5511 2.2581 2.2581 2.8072 2.8072 6.9050 6.9050 7.1363 7.1363 7.6721 7.6721 7.9234 7.9234 8.7343 8.7343 10.1722 10.1722 11.3616 11.3616 k = 0.2083-0.3779-0.7157 ( 3568 PWs) bands (ev): -27.5120 -27.5120 -27.4331 -27.4331 -11.5806 -11.5806 -10.7504 -10.7504 -10.0846 -10.0846 -9.8221 -9.8221 -9.4260 -9.4260 -9.1888 -9.1888 -6.1018 -6.1018 -3.4266 -3.4266 1.5657 1.5657 2.2732 2.2732 2.8234 2.8234 6.9035 6.9035 7.1164 7.1164 7.6708 7.6708 7.9301 7.9301 8.7218 8.7218 10.1724 10.1724 11.4258 11.4258 k = 0.2146-0.3893-0.7374 ( 3568 PWs) bands (ev): -27.5086 -27.5086 -27.4338 -27.4338 -11.5915 -11.5915 -10.7580 -10.7580 -10.0931 -10.0931 -9.8314 -9.8314 -9.4253 -9.4253 -9.1931 -9.1931 -6.0882 -6.0882 -3.4222 -3.4222 1.5804 1.5804 2.2881 2.2881 2.8380 2.8380 6.9041 6.9041 7.0985 7.0985 7.6652 7.6652 7.9434 7.9434 8.7108 8.7108 10.1675 10.1675 11.4894 11.4894 k = 0.2209-0.4008-0.7591 ( 3572 PWs) bands (ev): -27.5053 -27.5053 -27.4345 -27.4345 -11.6018 -11.6018 -10.7647 -10.7647 -10.1026 -10.1026 -9.8397 -9.8397 -9.4243 -9.4243 -9.1974 -9.1974 -6.0753 -6.0753 -3.4181 -3.4181 1.5951 1.5951 2.3028 2.3028 2.8512 2.8512 6.9067 6.9067 7.0826 7.0826 7.6552 7.6552 7.9631 7.9631 8.7013 8.7013 10.1571 10.1571 11.5516 11.5516 k = 0.2272-0.4122-0.7808 ( 3570 PWs) bands (ev): -27.5020 -27.5020 -27.4353 -27.4353 -11.6115 -11.6115 -10.7707 -10.7707 -10.1129 -10.1129 -9.8469 -9.8469 -9.4230 -9.4230 -9.2017 -9.2017 -6.0629 -6.0629 -3.4141 -3.4141 1.6098 1.6098 2.3172 2.3172 2.8626 2.8626 6.9110 6.9110 7.0687 7.0687 7.6415 7.6415 7.9885 7.9885 8.6935 8.6935 10.1404 10.1404 11.6112 11.6112 k = 0.2336-0.4237-0.8025 ( 3578 PWs) bands (ev): -27.4987 -27.4987 -27.4362 -27.4362 -11.6204 -11.6204 -10.7759 -10.7759 -10.1241 -10.1241 -9.8532 -9.8532 -9.4215 -9.4215 -9.2061 -9.2061 -6.0511 -6.0511 -3.4104 -3.4104 1.6246 1.6246 2.3312 2.3312 2.8724 2.8724 6.9168 6.9168 7.0569 7.0569 7.6247 7.6247 8.0189 8.0189 8.6873 8.6873 10.1169 10.1169 11.6671 11.6671 k = 0.2399-0.4351-0.8242 ( 3580 PWs) bands (ev): -27.4956 -27.4956 -27.4371 -27.4371 -11.6287 -11.6287 -10.7804 -10.7804 -10.1358 -10.1358 -9.8587 -9.8587 -9.4198 -9.4198 -9.2105 -9.2105 -6.0400 -6.0400 -3.4069 -3.4069 1.6394 1.6394 2.3447 2.3447 2.8805 2.8805 6.9241 6.9241 7.0472 7.0472 7.6057 7.6057 8.0536 8.0536 8.6827 8.6827 10.0857 10.0857 11.7179 11.7179 k = 0.2462-0.4466-0.8459 ( 3576 PWs) bands (ev): -27.4925 -27.4925 -27.4381 -27.4381 -11.6363 -11.6363 -10.7841 -10.7841 -10.1480 -10.1480 -9.8634 -9.8634 -9.4178 -9.4178 -9.2149 -9.2149 -6.0294 -6.0294 -3.4036 -3.4036 1.6542 1.6542 2.3578 2.3578 2.8870 2.8870 6.9325 6.9325 7.0396 7.0396 7.5850 7.5850 8.0922 8.0922 8.6796 8.6796 10.0462 10.0462 11.7610 11.7610 k = 0.2525-0.4580-0.8676 ( 3558 PWs) bands (ev): -27.4894 -27.4894 -27.4392 -27.4392 -11.6431 -11.6431 -10.7871 -10.7871 -10.1604 -10.1604 -9.8674 -9.8674 -9.4156 -9.4156 -9.2192 -9.2192 -6.0194 -6.0194 -3.4007 -3.4007 1.6689 1.6689 2.3704 2.3704 2.8918 2.8918 6.9418 6.9418 7.0342 7.0342 7.5630 7.5630 8.1343 8.1343 8.6779 8.6779 9.9976 9.9976 11.7809 11.7809 k = 0.2588-0.4695-0.8893 ( 3562 PWs) bands (ev): -27.4865 -27.4865 -27.4404 -27.4404 -11.6492 -11.6492 -10.7894 -10.7894 -10.1728 -10.1728 -9.8709 -9.8709 -9.4132 -9.4132 -9.2235 -9.2235 -6.0101 -6.0101 -3.3980 -3.3980 1.6835 1.6835 2.3823 2.3823 2.8950 2.8950 6.9518 6.9518 7.0309 7.0309 7.5399 7.5399 8.1797 8.1797 8.6776 8.6776 9.9399 9.9399 11.7452 11.7452 k = 0.2651-0.4809-0.9109 ( 3562 PWs) bands (ev): -27.4836 -27.4836 -27.4417 -27.4417 -11.6546 -11.6546 -10.7912 -10.7912 -10.1852 -10.1852 -9.8739 -9.8739 -9.4107 -9.4107 -9.2277 -9.2277 -6.0015 -6.0015 -3.3956 -3.3956 1.6979 1.6979 2.3935 2.3935 2.8968 2.8968 6.9621 6.9621 7.0298 7.0298 7.5162 7.5162 8.2283 8.2283 8.6783 8.6783 9.8730 9.8730 11.6981 11.6981 k = 0.2714-0.4924-0.9326 ( 3562 PWs) bands (ev): -27.4808 -27.4808 -27.4430 -27.4430 -11.6593 -11.6593 -10.7923 -10.7923 -10.1972 -10.1972 -9.8765 -9.8765 -9.4080 -9.4080 -9.2318 -9.2318 -5.9934 -5.9934 -3.3934 -3.3934 1.7120 1.7120 2.4039 2.4039 2.8973 2.8973 6.9727 6.9727 7.0307 7.0307 7.4920 7.4920 8.2800 8.2800 8.6797 8.6797 9.7979 9.7979 11.6577 11.6577 k = 0.2777-0.5038-0.9543 ( 3564 PWs) bands (ev): -27.4781 -27.4781 -27.4444 -27.4444 -11.6633 -11.6633 -10.7930 -10.7930 -10.2088 -10.2088 -9.8788 -9.8788 -9.4053 -9.4053 -9.2357 -9.2357 -5.9861 -5.9861 -3.3916 -3.3916 1.7256 1.7256 2.4135 2.4135 2.8966 2.8966 6.9833 6.9833 7.0336 7.0336 7.4674 7.4674 8.3347 8.3347 8.6815 8.6815 9.7158 9.7158 11.6265 11.6265 k = 0.2840-0.5153-0.9760 ( 3572 PWs) bands (ev): -27.4756 -27.4756 -27.4458 -27.4458 -11.6668 -11.6668 -10.7933 -10.7933 -10.2197 -10.2197 -9.8807 -9.8807 -9.4025 -9.4025 -9.2395 -9.2395 -5.9795 -5.9795 -3.3900 -3.3900 1.7387 1.7387 2.4222 2.4222 2.8950 2.8950 6.9938 6.9938 7.0385 7.0385 7.4427 7.4427 8.3925 8.3925 8.6828 8.6828 9.6287 9.6287 11.6053 11.6053 k = 0.2904-0.5267-0.9977 ( 3570 PWs) bands (ev): -27.4731 -27.4731 -27.4473 -27.4473 -11.6696 -11.6696 -10.7932 -10.7932 -10.2298 -10.2298 -9.8824 -9.8824 -9.3998 -9.3998 -9.2430 -9.2430 -5.9736 -5.9736 -3.3887 -3.3887 1.7510 1.7510 2.4299 2.4299 2.8927 2.8927 7.0040 7.0040 7.0454 7.0454 7.4180 7.4180 8.4533 8.4533 8.6829 8.6829 9.5388 9.5388 11.5938 11.5938 k = 0.2967-0.5382-1.0194 ( 3578 PWs) bands (ev): -27.4707 -27.4707 -27.4489 -27.4489 -11.6719 -11.6719 -10.7929 -10.7929 -10.2389 -10.2389 -9.8838 -9.8838 -9.3972 -9.3972 -9.2462 -9.2462 -5.9684 -5.9684 -3.3876 -3.3876 1.7624 1.7624 2.4364 2.4364 2.8900 2.8900 7.0140 7.0140 7.0542 7.0542 7.3933 7.3933 8.5167 8.5167 8.6803 8.6803 9.4493 9.4493 11.5913 11.5913 k = 0.3030-0.5496-1.0411 ( 3580 PWs) bands (ev): -27.4684 -27.4684 -27.4505 -27.4505 -11.6736 -11.6736 -10.7923 -10.7923 -10.2469 -10.2469 -9.8850 -9.8850 -9.3948 -9.3948 -9.2491 -9.2491 -5.9640 -5.9640 -3.3868 -3.3868 1.7727 1.7727 2.4419 2.4419 2.8870 2.8870 7.0236 7.0236 7.0647 7.0647 7.3688 7.3688 8.5818 8.5818 8.6739 8.6739 9.3639 9.3639 11.5971 11.5971 k = 0.3093-0.5611-1.0628 ( 3576 PWs) bands (ev): -27.4662 -27.4662 -27.4521 -27.4521 -11.6749 -11.6749 -10.7918 -10.7918 -10.2537 -10.2537 -9.8859 -9.8859 -9.3927 -9.3927 -9.2515 -9.2515 -5.9605 -5.9605 -3.3862 -3.3862 1.7817 1.7817 2.4462 2.4462 2.8841 2.8841 7.0329 7.0329 7.0770 7.0770 7.3445 7.3445 8.6337 8.6337 8.6753 8.6753 9.2869 9.2869 11.6103 11.6103 k = 0.3156-0.5725-1.0845 ( 3572 PWs) bands (ev): -27.4641 -27.4641 -27.4538 -27.4538 -11.6759 -11.6759 -10.7912 -10.7912 -10.2590 -10.2590 -9.8867 -9.8867 -9.3909 -9.3909 -9.2535 -9.2535 -5.9577 -5.9577 -3.3859 -3.3859 1.7890 1.7890 2.4493 2.4493 2.8816 2.8816 7.0417 7.0417 7.0909 7.0909 7.3206 7.3206 8.6192 8.6192 8.7343 8.7343 9.2232 9.2232 11.6302 11.6302 k = 0.3219-0.5840-1.1061 ( 3570 PWs) bands (ev): -27.4621 -27.4621 -27.4555 -27.4555 -11.6765 -11.6765 -10.7907 -10.7907 -10.2628 -10.2628 -9.8872 -9.8872 -9.3895 -9.3895 -9.2549 -9.2549 -5.9558 -5.9558 -3.3857 -3.3857 1.7945 1.7945 2.4514 2.4514 2.8797 2.8797 7.0502 7.0502 7.1063 7.1063 7.2969 7.2969 8.5776 8.5776 8.8086 8.8086 9.1764 9.1764 11.6560 11.6560 k = 0.3282-0.5954-1.1278 ( 3564 PWs) bands (ev): -27.4602 -27.4602 -27.4572 -27.4572 -11.6768 -11.6768 -10.7904 -10.7904 -10.2651 -10.2651 -9.8874 -9.8874 -9.3887 -9.3887 -9.2558 -9.2558 -5.9547 -5.9547 -3.3857 -3.3857 1.7979 1.7979 2.4527 2.4527 2.8786 2.8786 7.0585 7.0585 7.1230 7.1230 7.2737 7.2737 8.5199 8.5199 8.8870 8.8870 9.1479 9.1479 11.6871 11.6871 k = 0.3345-0.6069-1.1495 ( 3560 PWs) bands (ev): -27.4591 -27.4591 -27.4582 -27.4582 -11.6768 -11.6768 -10.7903 -10.7903 -10.2656 -10.2656 -9.8875 -9.8875 -9.3884 -9.3884 -9.2559 -9.2559 -5.9544 -5.9544 -3.3858 -3.3858 1.7988 1.7988 2.4532 2.4532 2.8785 2.8785 7.0665 7.0665 7.1408 7.1408 7.2509 7.2509 8.4496 8.4496 8.9684 8.9684 9.1359 9.1359 11.7227 11.7227 k = 0.3409-0.6183-1.1712 ( 3572 PWs) bands (ev): -27.4608 -27.4608 -27.4566 -27.4566 -11.6767 -11.6767 -10.7906 -10.7906 -10.2644 -10.2644 -9.8874 -9.8874 -9.3888 -9.3888 -9.2554 -9.2554 -5.9551 -5.9551 -3.3860 -3.3860 1.7971 1.7971 2.4533 2.4533 2.8794 2.8794 7.0745 7.0745 7.1593 7.1593 7.2285 7.2285 8.3706 8.3706 9.0524 9.0524 9.1374 9.1374 11.7623 11.7623 k = 0.6591-0.4897-1.0936 ( 3572 PWs) bands (ev): -27.4608 -27.4608 -27.4566 -27.4566 -11.6767 -11.6767 -10.7906 -10.7906 -10.2644 -10.2644 -9.8874 -9.8874 -9.3888 -9.3888 -9.2554 -9.2554 -5.9551 -5.9551 -3.3860 -3.3860 1.7971 1.7971 2.4533 2.4533 2.8794 2.8794 7.0745 7.0745 7.1593 7.1593 7.2285 7.2285 8.3706 8.3706 9.0524 9.0524 9.1374 9.1374 11.7623 11.7623 k = 0.6528-0.4649-1.0936 ( 3572 PWs) bands (ev): -27.4626 -27.4626 -27.4550 -27.4550 -11.6765 -11.6765 -10.7912 -10.7912 -10.2614 -10.2614 -9.8871 -9.8871 -9.3898 -9.3898 -9.2542 -9.2542 -5.9565 -5.9565 -3.3864 -3.3864 1.7926 1.7926 2.4532 2.4532 2.8814 2.8814 7.0825 7.0825 7.1784 7.1784 7.2066 7.2066 8.2864 8.2864 9.1371 9.1371 9.1516 9.1516 11.8056 11.8056 k = 0.6464-0.4402-1.0936 ( 3578 PWs) bands (ev): -27.4644 -27.4644 -27.4535 -27.4535 -11.6762 -11.6762 -10.7921 -10.7921 -10.2566 -10.2566 -9.8865 -9.8865 -9.3914 -9.3914 -9.2524 -9.2524 -5.9589 -5.9589 -3.3869 -3.3869 1.7849 1.7849 2.4534 2.4534 2.8845 2.8845 7.0905 7.0905 7.1847 7.1847 7.1978 7.1978 8.2009 8.2009 9.1673 9.1673 9.2305 9.2305 11.8516 11.8516 k = 0.6400-0.4155-1.0936 ( 3574 PWs) bands (ev): -27.4662 -27.4662 -27.4521 -27.4521 -11.6759 -11.6759 -10.7934 -10.7934 -10.2500 -10.2500 -9.8859 -9.8859 -9.3937 -9.3937 -9.2499 -9.2499 -5.9621 -5.9621 -3.3874 -3.3874 1.7742 1.7742 2.4540 2.4540 2.8886 2.8886 7.0986 7.0986 7.1641 7.1641 7.2161 7.2161 8.1166 8.1166 9.1929 9.1929 9.3222 9.3222 11.8996 11.8996 k = 0.6337-0.3907-1.0936 ( 3572 PWs) bands (ev): -27.4680 -27.4680 -27.4508 -27.4508 -11.6756 -11.6756 -10.7951 -10.7951 -10.2417 -10.2417 -9.8850 -9.8850 -9.3967 -9.3967 -9.2468 -9.2468 -5.9660 -5.9660 -3.3880 -3.3880 1.7604 1.7604 2.4553 2.4553 2.8937 2.8937 7.1067 7.1067 7.1440 7.1440 7.2331 7.2331 8.0359 8.0359 9.2230 9.2230 9.4161 9.4161 11.9485 11.9485 k = 0.6273-0.3660-1.0936 ( 3572 PWs) bands (ev): -27.4697 -27.4697 -27.4495 -27.4495 -11.6753 -11.6753 -10.7970 -10.7970 -10.2318 -10.2318 -9.8840 -9.8840 -9.4001 -9.4001 -9.2433 -9.2433 -5.9708 -5.9708 -3.3886 -3.3886 1.7437 1.7437 2.4575 2.4575 2.8996 2.8996 7.1137 7.1137 7.1259 7.1259 7.2475 7.2475 7.9606 7.9606 9.2568 9.2568 9.5118 9.5118 11.9936 11.9936 k = 0.6209-0.3413-1.0936 ( 3578 PWs) bands (ev): -27.4714 -27.4714 -27.4484 -27.4484 -11.6751 -11.6751 -10.7993 -10.7993 -10.2204 -10.2204 -9.8830 -9.8830 -9.4041 -9.4041 -9.2393 -9.2393 -5.9762 -5.9762 -3.3892 -3.3892 1.7242 1.7242 2.4606 2.4606 2.9063 2.9063 7.1036 7.1036 7.1257 7.1257 7.2578 7.2578 7.8929 7.8929 9.2938 9.2938 9.6093 9.6093 12.0052 12.0052 k = 0.6146-0.3165-1.0936 ( 3578 PWs) bands (ev): -27.4731 -27.4731 -27.4473 -27.4473 -11.6750 -11.6750 -10.8018 -10.8018 -10.2076 -10.2076 -9.8818 -9.8818 -9.4085 -9.4085 -9.2350 -9.2350 -5.9822 -5.9822 -3.3899 -3.3899 1.7024 1.7024 2.4647 2.4647 2.9134 2.9134 7.0858 7.0858 7.1340 7.1340 7.2623 7.2623 7.8348 7.8348 9.3334 9.3334 9.7083 9.7083 12.0075 12.0075 k = 0.6082-0.2918-1.0936 ( 3582 PWs) bands (ev): -27.4748 -27.4748 -27.4463 -27.4463 -11.6750 -11.6750 -10.8045 -10.8045 -10.1936 -10.1936 -9.8806 -9.8806 -9.4133 -9.4133 -9.2305 -9.2305 -5.9888 -5.9888 -3.3905 -3.3905 1.6786 1.6786 2.4696 2.4696 2.9211 2.9211 7.0684 7.0684 7.1428 7.1428 7.2590 7.2590 7.7886 7.7886 9.3752 9.3752 9.8087 9.8087 12.0126 12.0126 k = 0.6019-0.2671-1.0936 ( 3584 PWs) bands (ev): -27.4763 -27.4763 -27.4454 -27.4454 -11.6751 -11.6751 -10.8073 -10.8073 -10.1785 -10.1785 -9.8795 -9.8795 -9.4184 -9.4184 -9.2258 -9.2258 -5.9959 -5.9959 -3.3911 -3.3911 1.6531 1.6531 2.4753 2.4753 2.9290 2.9290 7.0516 7.0516 7.1518 7.1518 7.2466 7.2466 7.7556 7.7556 9.4189 9.4189 9.9103 9.9103 12.0207 12.0207 k = 0.5955-0.2423-1.0936 ( 3590 PWs) bands (ev): -27.4779 -27.4779 -27.4446 -27.4446 -11.6753 -11.6753 -10.8102 -10.8102 -10.1625 -10.1625 -9.8783 -9.8783 -9.4238 -9.4238 -9.2209 -9.2209 -6.0034 -6.0034 -3.3917 -3.3917 1.6266 1.6266 2.4817 2.4817 2.9372 2.9372 7.0356 7.0356 7.1609 7.1609 7.2250 7.2250 7.7360 7.7360 9.4641 9.4641 10.0131 10.0131 12.0312 12.0312 k = 0.5891-0.2176-1.0936 ( 3588 PWs) bands (ev): -27.4793 -27.4793 -27.4439 -27.4439 -11.6757 -11.6757 -10.8131 -10.8131 -10.1458 -10.1458 -9.8773 -9.8773 -9.4295 -9.4295 -9.2161 -9.2161 -6.0112 -6.0112 -3.3922 -3.3922 1.5994 1.5994 2.4885 2.4885 2.9455 2.9455 7.0205 7.0205 7.1697 7.1697 7.1956 7.1956 7.7283 7.7283 9.5103 9.5103 10.1169 10.1169 12.0435 12.0435 k = 0.5828-0.1929-1.0936 ( 3580 PWs) bands (ev): -27.4807 -27.4807 -27.4432 -27.4432 -11.6761 -11.6761 -10.8160 -10.8160 -10.1285 -10.1285 -9.8764 -9.8764 -9.4354 -9.4354 -9.2112 -9.2112 -6.0191 -6.0191 -3.3927 -3.3927 1.5720 1.5720 2.4956 2.4956 2.9537 2.9537 7.0062 7.0062 7.1599 7.1599 7.1793 7.1793 7.7301 7.7301 9.5573 9.5573 10.2216 10.2216 12.0567 12.0567 k = 0.5764-0.1681-1.0936 ( 3578 PWs) bands (ev): -27.4820 -27.4820 -27.4425 -27.4425 -11.6766 -11.6766 -10.8188 -10.8188 -10.1109 -10.1109 -9.8756 -9.8756 -9.4413 -9.4413 -9.2064 -9.2064 -6.0271 -6.0271 -3.3932 -3.3932 1.5447 1.5447 2.5029 2.5029 2.9618 2.9618 6.9929 6.9929 7.1222 7.1222 7.1876 7.1876 7.7387 7.7387 9.6047 9.6047 10.3272 10.3272 12.0690 12.0690 k = 0.5700-0.1434-1.0936 ( 3576 PWs) bands (ev): -27.4833 -27.4833 -27.4420 -27.4420 -11.6771 -11.6771 -10.8215 -10.8215 -10.0932 -10.0932 -9.8751 -9.8751 -9.4474 -9.4474 -9.2018 -9.2018 -6.0350 -6.0350 -3.3936 -3.3936 1.5181 1.5181 2.5102 2.5102 2.9697 2.9697 6.9805 6.9805 7.0835 7.0835 7.1959 7.1959 7.7517 7.7517 9.6519 9.6519 10.4333 10.4333 12.0692 12.0692 k = 0.5637-0.1187-1.0936 ( 3580 PWs) bands (ev): -27.4844 -27.4844 -27.4415 -27.4415 -11.6777 -11.6777 -10.8241 -10.8241 -10.0755 -10.0755 -9.8749 -9.8749 -9.4535 -9.4535 -9.1974 -9.1974 -6.0428 -6.0428 -3.3940 -3.3940 1.4925 1.4925 2.5173 2.5173 2.9773 2.9773 6.9690 6.9690 7.0454 7.0454 7.2037 7.2037 7.7673 7.7673 9.6986 9.6986 10.5399 10.5399 12.0302 12.0302 k = 0.5573-0.0939-1.0936 ( 3576 PWs) bands (ev): -27.4855 -27.4855 -27.4410 -27.4410 -11.6784 -11.6784 -10.8265 -10.8265 -10.0581 -10.0581 -9.8750 -9.8750 -9.4594 -9.4594 -9.1932 -9.1932 -6.0502 -6.0502 -3.3944 -3.3944 1.4683 1.4683 2.5241 2.5241 2.9845 2.9845 6.9586 6.9586 7.0092 7.0092 7.2111 7.2111 7.7843 7.7843 9.7440 9.7440 10.6467 10.6467 11.9785 11.9785 k = 0.5509-0.0692-1.0936 ( 3572 PWs) bands (ev): -27.4864 -27.4864 -27.4407 -27.4407 -11.6790 -11.6790 -10.8287 -10.8287 -10.0412 -10.0412 -9.8755 -9.8755 -9.4652 -9.4652 -9.1893 -9.1893 -6.0572 -6.0572 -3.3947 -3.3947 1.4458 1.4458 2.5305 2.5305 2.9911 2.9911 6.9490 6.9490 6.9758 6.9758 7.2180 7.2180 7.8016 7.8016 9.7877 9.7877 10.7533 10.7533 11.9267 11.9267 k = 0.5446-0.0445-1.0936 ( 3564 PWs) bands (ev): -27.4873 -27.4873 -27.4403 -27.4403 -11.6797 -11.6797 -10.8307 -10.8307 -10.0249 -10.0249 -9.8763 -9.8763 -9.4708 -9.4708 -9.1857 -9.1857 -6.0637 -6.0637 -3.3949 -3.3949 1.4252 1.4252 2.5364 2.5364 2.9972 2.9972 6.9397 6.9397 6.9464 6.9464 7.2242 7.2242 7.8184 7.8184 9.8288 9.8288 10.8591 10.8591 11.8780 11.8780 k = 0.5382-0.0197-1.0936 ( 3566 PWs) bands (ev): -27.4880 -27.4880 -27.4400 -27.4400 -11.6802 -11.6802 -10.8325 -10.8325 -10.0097 -10.0097 -9.8776 -9.8776 -9.4759 -9.4759 -9.1826 -9.1826 -6.0696 -6.0696 -3.3952 -3.3952 1.4069 1.4069 2.5417 2.5417 3.0027 3.0027 6.9177 6.9177 6.9341 6.9341 7.2297 7.2297 7.8340 7.8340 9.8668 9.8668 10.9634 10.9634 11.8340 11.8340 k = 0.5318 0.0050-1.0936 ( 3568 PWs) bands (ev): -27.4887 -27.4887 -27.4398 -27.4398 -11.6808 -11.6808 -10.8340 -10.8340 -9.9956 -9.9956 -9.8793 -9.8793 -9.4806 -9.4806 -9.1798 -9.1798 -6.0748 -6.0748 -3.3953 -3.3953 1.3910 1.3910 2.5462 2.5462 3.0074 3.0074 6.8949 6.8949 6.9277 6.9277 7.2344 7.2344 7.8480 7.8480 9.9007 9.9007 11.0646 11.0646 11.7957 11.7957 k = 0.5255 0.0297-1.0936 ( 3576 PWs) bands (ev): -27.4892 -27.4892 -27.4396 -27.4396 -11.6813 -11.6813 -10.8353 -10.8353 -9.9831 -9.9831 -9.8814 -9.8814 -9.4846 -9.4846 -9.1775 -9.1775 -6.0791 -6.0791 -3.3955 -3.3955 1.3777 1.3777 2.5501 2.5501 3.0114 3.0114 6.8759 6.8759 6.9226 6.9226 7.2383 7.2383 7.8600 7.8600 9.9299 9.9299 11.1608 11.1608 11.7639 11.7639 k = 0.5191 0.0545-1.0936 ( 3582 PWs) bands (ev): -27.4896 -27.4896 -27.4394 -27.4394 -11.6816 -11.6816 -10.8363 -10.8363 -9.9724 -9.9724 -9.8836 -9.8836 -9.4879 -9.4879 -9.1757 -9.1757 -6.0826 -6.0826 -3.3956 -3.3956 1.3672 1.3672 2.5531 2.5531 3.0145 3.0145 6.8610 6.8610 6.9186 6.9186 7.2414 7.2414 7.8696 7.8696 9.9535 9.9535 11.2481 11.2481 11.7394 11.7394 k = 0.5127 0.0792-1.0936 ( 3578 PWs) bands (ev): -27.4899 -27.4899 -27.4393 -27.4393 -11.6819 -11.6819 -10.8370 -10.8370 -9.9641 -9.9641 -9.8858 -9.8858 -9.4903 -9.4903 -9.1744 -9.1744 -6.0851 -6.0851 -3.3957 -3.3957 1.3597 1.3597 2.5553 2.5553 3.0168 3.0168 6.8503 6.8503 6.9157 6.9157 7.2437 7.2437 7.8767 7.8767 9.9709 9.9709 11.3209 11.3209 11.7225 11.7225 k = 0.5064 0.1039-1.0936 ( 3574 PWs) bands (ev): -27.4901 -27.4901 -27.4393 -27.4393 -11.6821 -11.6821 -10.8374 -10.8374 -9.9588 -9.9588 -9.8874 -9.8874 -9.4918 -9.4918 -9.1736 -9.1736 -6.0866 -6.0866 -3.3957 -3.3957 1.3551 1.3551 2.5567 2.5567 3.0182 3.0182 6.8438 6.8438 6.9140 6.9140 7.2450 7.2450 7.8810 7.8810 9.9816 9.9816 11.3709 11.3709 11.7131 11.7131 k = 0.5000 0.1287-1.0936 ( 3564 PWs) bands (ev): -27.4902 -27.4902 -27.4393 -27.4393 -11.6821 -11.6821 -10.8376 -10.8376 -9.9569 -9.9569 -9.8879 -9.8879 -9.4923 -9.4923 -9.1733 -9.1733 -6.0871 -6.0871 -3.3957 -3.3957 1.3536 1.3536 2.5571 2.5571 3.0186 3.0186 6.8416 6.8416 6.9134 6.9134 7.2455 7.2455 7.8825 7.8825 9.9852 9.9852 11.3889 11.3889 11.7102 11.7102 k = 0.5000 0.1287-1.0936 ( 3564 PWs) bands (ev): -27.4902 -27.4902 -27.4393 -27.4393 -11.6821 -11.6821 -10.8376 -10.8376 -9.9569 -9.9569 -9.8879 -9.8879 -9.4923 -9.4923 -9.1733 -9.1733 -6.0871 -6.0871 -3.3957 -3.3957 1.3536 1.3536 2.5571 2.5571 3.0186 3.0186 6.8416 6.8416 6.9134 6.9134 7.2455 7.2455 7.8825 7.8825 9.9852 9.9852 11.3889 11.3889 11.7102 11.7102 k = 0.5199 0.1338-1.0839 ( 3567 PWs) bands (ev): -27.4902 -27.4902 -27.4393 -27.4393 -11.6821 -11.6821 -10.8375 -10.8375 -9.9570 -9.9570 -9.8879 -9.8879 -9.4923 -9.4923 -9.1733 -9.1733 -6.0871 -6.0871 -3.3958 -3.3958 1.3536 1.3536 2.5571 2.5571 3.0185 3.0185 6.8412 6.8412 6.9130 6.9130 7.2462 7.2462 7.8825 7.8825 9.9861 9.9861 11.3887 11.3887 11.7078 11.7078 k = 0.5398 0.1389-1.0742 ( 3565 PWs) bands (ev): -27.4902 -27.4902 -27.4392 -27.4392 -11.6820 -11.6820 -10.8374 -10.8374 -9.9571 -9.9571 -9.8877 -9.8877 -9.4923 -9.4923 -9.1734 -9.1734 -6.0871 -6.0871 -3.3959 -3.3959 1.3538 1.3538 2.5570 2.5570 3.0183 3.0183 6.8398 6.8398 6.9117 6.9117 7.2485 7.2485 7.8824 7.8824 9.9887 9.9887 11.3881 11.3881 11.7008 11.7008 k = 0.5597 0.1440-1.0645 ( 3562 PWs) bands (ev): -27.4903 -27.4903 -27.4392 -27.4392 -11.6817 -11.6817 -10.8373 -10.8373 -9.9573 -9.9573 -9.8875 -9.8875 -9.4922 -9.4922 -9.1734 -9.1734 -6.0871 -6.0871 -3.3961 -3.3961 1.3542 1.3542 2.5569 2.5569 3.0179 3.0179 6.8376 6.8376 6.9095 6.9095 7.2522 7.2522 7.8824 7.8824 9.9929 9.9929 11.3873 11.3873 11.6897 11.6897 k = 0.5796 0.1492-1.0548 ( 3569 PWs) bands (ev): -27.4903 -27.4903 -27.4392 -27.4392 -11.6815 -11.6815 -10.8371 -10.8371 -9.9575 -9.9575 -9.8871 -9.8871 -9.4922 -9.4922 -9.1734 -9.1734 -6.0871 -6.0871 -3.3964 -3.3964 1.3546 1.3546 2.5567 2.5567 3.0174 3.0174 6.8345 6.8345 6.9065 6.9065 7.2571 7.2571 7.8823 7.8823 9.9987 9.9987 11.3865 11.3865 11.6752 11.6752 k = 0.5995 0.1543-1.0451 ( 3571 PWs) bands (ev): -27.4905 -27.4905 -27.4391 -27.4391 -11.6811 -11.6811 -10.8368 -10.8368 -9.9578 -9.9578 -9.8866 -9.8866 -9.4922 -9.4922 -9.1735 -9.1735 -6.0870 -6.0870 -3.3967 -3.3967 1.3552 1.3552 2.5564 2.5564 3.0166 3.0166 6.8308 6.8308 6.9028 6.9028 7.2633 7.2633 7.8822 7.8822 10.0059 10.0059 11.3858 11.3858 11.6578 11.6578 k = 0.6194 0.1594-1.0355 ( 3573 PWs) bands (ev): -27.4906 -27.4906 -27.4391 -27.4391 -11.6806 -11.6806 -10.8365 -10.8365 -9.9582 -9.9582 -9.8860 -9.8860 -9.4922 -9.4922 -9.1735 -9.1735 -6.0870 -6.0870 -3.3972 -3.3972 1.3558 1.3558 2.5561 2.5561 3.0158 3.0158 6.8266 6.8266 6.8984 6.8984 7.2706 7.2706 7.8820 7.8820 10.0144 10.0144 11.3857 11.3857 11.6383 11.6383 k = 0.6392 0.1645-1.0258 ( 3571 PWs) bands (ev): -27.4907 -27.4907 -27.4390 -27.4390 -11.6801 -11.6801 -10.8361 -10.8361 -9.9587 -9.9587 -9.8853 -9.8853 -9.4921 -9.4921 -9.1736 -9.1736 -6.0870 -6.0870 -3.3976 -3.3976 1.3566 1.3566 2.5557 2.5557 3.0147 3.0147 6.8218 6.8218 6.8935 6.8935 7.2788 7.2788 7.8819 7.8819 10.0240 10.0240 11.3861 11.3861 11.6172 11.6172 k = 0.6591 0.1696-1.0161 ( 3573 PWs) bands (ev): -27.4909 -27.4909 -27.4390 -27.4390 -11.6794 -11.6794 -10.8357 -10.8357 -9.9592 -9.9592 -9.8846 -9.8846 -9.4921 -9.4921 -9.1736 -9.1736 -6.0870 -6.0870 -3.3982 -3.3982 1.3574 1.3574 2.5553 2.5553 3.0135 3.0135 6.8167 6.8167 6.8883 6.8883 7.2877 7.2877 7.8817 7.8817 10.0345 10.0345 11.3870 11.3870 11.5950 11.5950 k = 0.6591 0.1696-1.0161 ( 3573 PWs) bands (ev): -27.4909 -27.4909 -27.4390 -27.4390 -11.6794 -11.6794 -10.8357 -10.8357 -9.9592 -9.9592 -9.8846 -9.8846 -9.4921 -9.4921 -9.1736 -9.1736 -6.0870 -6.0870 -3.3982 -3.3982 1.3574 1.3574 2.5553 2.5553 3.0135 3.0135 6.8167 6.8167 6.8883 6.8883 7.2877 7.2877 7.8817 7.8817 10.0345 10.0345 11.3870 11.3870 11.5950 11.5950 k = 0.6555 0.1687-0.9912 ( 3576 PWs) bands (ev): -27.4918 -27.4918 -27.4386 -27.4386 -11.6765 -11.6765 -10.8336 -10.8336 -9.9619 -9.9619 -9.8804 -9.8804 -9.4915 -9.4915 -9.1733 -9.1733 -6.0887 -6.0887 -3.3991 -3.3991 1.3574 1.3574 2.5517 2.5517 3.0074 3.0074 6.8230 6.8230 6.8933 6.8933 7.2859 7.2859 7.8839 7.8839 9.9930 9.9930 11.4224 11.4224 11.5179 11.5179 k = 0.6519 0.1678-0.9663 ( 3572 PWs) bands (ev): -27.4931 -27.4931 -27.4382 -27.4382 -11.6725 -11.6725 -10.8307 -10.8307 -9.9652 -9.9652 -9.8749 -9.8749 -9.4908 -9.4908 -9.1728 -9.1728 -6.0910 -6.0910 -3.4004 -3.4004 1.3575 1.3575 2.5468 2.5468 2.9989 2.9989 6.8277 6.8277 6.9036 6.9036 7.2837 7.2837 7.8865 7.8865 9.9455 9.9455 11.3951 11.3951 11.4832 11.4832 k = 0.6483 0.1668-0.9415 ( 3566 PWs) bands (ev): -27.4946 -27.4946 -27.4377 -27.4377 -11.6674 -11.6674 -10.8270 -10.8270 -9.9690 -9.9690 -9.8685 -9.8685 -9.4898 -9.4898 -9.1721 -9.1721 -6.0939 -6.0939 -3.4021 -3.4021 1.3576 1.3576 2.5406 2.5406 2.9883 2.9883 6.8314 6.8314 6.9186 6.9186 7.2811 7.2811 7.8893 7.8893 9.8938 9.8938 11.3029 11.3029 11.4829 11.4829 k = 0.6447 0.1659-0.9166 ( 3570 PWs) bands (ev): -27.4964 -27.4964 -27.4371 -27.4371 -11.6612 -11.6612 -10.8225 -10.8225 -9.9731 -9.9731 -9.8611 -9.8611 -9.4887 -9.4887 -9.1714 -9.1714 -6.0976 -6.0976 -3.4042 -3.4042 1.3579 1.3579 2.5329 2.5329 2.9754 2.9754 6.8350 6.8350 6.9373 6.9373 7.2781 7.2781 7.8925 7.8925 9.8401 9.8401 11.2007 11.2007 11.4557 11.4557 k = 0.6411 0.1650-0.8918 ( 3563 PWs) bands (ev): -27.4984 -27.4984 -27.4365 -27.4365 -11.6540 -11.6540 -10.8172 -10.8172 -9.9774 -9.9774 -9.8530 -9.8530 -9.4874 -9.4874 -9.1705 -9.1705 -6.1019 -6.1019 -3.4065 -3.4065 1.3583 1.3583 2.5237 2.5237 2.9606 2.9606 6.8393 6.8393 6.9593 6.9593 7.2748 7.2748 7.8959 7.8959 9.7859 9.7859 11.0954 11.0954 11.4040 11.4040 k = 0.6374 0.1641-0.8669 ( 3557 PWs) bands (ev): -27.5007 -27.5007 -27.4358 -27.4358 -11.6459 -11.6459 -10.8111 -10.8111 -9.9818 -9.9818 -9.8442 -9.8442 -9.4858 -9.4858 -9.1694 -9.1694 -6.1069 -6.1069 -3.4093 -3.4093 1.3588 1.3588 2.5131 2.5131 2.9438 2.9438 6.8449 6.8449 6.9838 6.9838 7.2713 7.2713 7.8997 7.8997 9.7326 9.7326 10.9890 10.9890 11.3390 11.3390 k = 0.6338 0.1631-0.8421 ( 3559 PWs) bands (ev): -27.5032 -27.5032 -27.4352 -27.4352 -11.6368 -11.6368 -10.8043 -10.8043 -9.9862 -9.9862 -9.8347 -9.8347 -9.4841 -9.4841 -9.1683 -9.1683 -6.1127 -6.1127 -3.4123 -3.4123 1.3593 1.3593 2.5010 2.5010 2.9252 2.9252 6.8519 6.8519 7.0106 7.0106 7.2677 7.2677 7.9037 7.9037 9.6812 9.6812 10.8823 10.8823 11.2682 11.2682 k = 0.6302 0.1622-0.8172 ( 3567 PWs) bands (ev): -27.5058 -27.5058 -27.4346 -27.4346 -11.6268 -11.6268 -10.7967 -10.7967 -9.9906 -9.9906 -9.8247 -9.8247 -9.4822 -9.4822 -9.1670 -9.1670 -6.1192 -6.1192 -3.4156 -3.4156 1.3599 1.3599 2.4874 2.4874 2.9051 2.9051 6.8606 6.8606 7.0392 7.0392 7.2644 7.2644 7.9079 7.9079 9.6327 9.6327 10.7762 10.7762 11.1954 11.1954 k = 0.6266 0.1613-0.7924 ( 3567 PWs) bands (ev): -27.5085 -27.5085 -27.4340 -27.4340 -11.6161 -11.6161 -10.7884 -10.7884 -9.9950 -9.9950 -9.8141 -9.8141 -9.4801 -9.4801 -9.1657 -9.1657 -6.1265 -6.1265 -3.4191 -3.4191 1.3604 1.3604 2.4722 2.4722 2.8836 2.8836 6.8713 6.8713 7.0693 7.0693 7.2616 7.2616 7.9124 7.9124 9.5877 9.5877 10.6711 10.6711 11.1224 11.1224 k = 0.6230 0.1603-0.7675 ( 3569 PWs) bands (ev): -27.5114 -27.5114 -27.4334 -27.4334 -11.6045 -11.6045 -10.7794 -10.7794 -9.9993 -9.9993 -9.8030 -9.8030 -9.4778 -9.4778 -9.1642 -9.1642 -6.1347 -6.1347 -3.4229 -3.4229 1.3610 1.3610 2.4555 2.4555 2.8610 2.8610 6.8839 6.8839 7.1002 7.1002 7.2601 7.2601 7.9171 7.9171 9.5469 9.5469 10.5673 10.5673 11.0504 11.0504 k = 0.6194 0.1594-0.7426 ( 3571 PWs) bands (ev): -27.5144 -27.5144 -27.4329 -27.4329 -11.5923 -11.5923 -10.7696 -10.7696 -10.0035 -10.0035 -9.7914 -9.7914 -9.4753 -9.4753 -9.1627 -9.1627 -6.1436 -6.1436 -3.4269 -3.4269 1.3615 1.3615 2.4372 2.4372 2.8375 2.8375 6.8985 6.8985 7.1304 7.1304 7.2611 7.2611 7.9221 7.9221 9.5107 9.5107 10.4653 10.4653 10.9798 10.9798 k = 0.6157 0.1585-0.7178 ( 3567 PWs) bands (ev): -27.5175 -27.5175 -27.4324 -27.4324 -11.5795 -11.5795 -10.7591 -10.7591 -10.0076 -10.0076 -9.7793 -9.7793 -9.4726 -9.4726 -9.1611 -9.1611 -6.1535 -6.1535 -3.4311 -3.4311 1.3618 1.3618 2.4173 2.4173 2.8133 2.8133 6.9152 6.9152 7.1575 7.1575 7.2674 7.2674 7.9273 7.9273 9.4793 9.4793 10.3652 10.3652 10.9110 10.9110 k = 0.6121 0.1575-0.6929 ( 3565 PWs) bands (ev): -27.5207 -27.5207 -27.4320 -27.4320 -11.5662 -11.5662 -10.7480 -10.7480 -10.0117 -10.0117 -9.7668 -9.7668 -9.4697 -9.4697 -9.1595 -9.1595 -6.1641 -6.1641 -3.4354 -3.4354 1.3620 1.3620 2.3960 2.3960 2.7888 2.7888 6.9338 6.9338 7.1776 7.1776 7.2827 7.2827 7.9326 7.9326 9.4531 9.4531 10.2673 10.2673 10.8444 10.8444 k = 0.6085 0.1566-0.6681 ( 3564 PWs) bands (ev): -27.5239 -27.5239 -27.4316 -27.4316 -11.5524 -11.5524 -10.7363 -10.7363 -10.0156 -10.0156 -9.7539 -9.7539 -9.4665 -9.4665 -9.1578 -9.1578 -6.1757 -6.1757 -3.4399 -3.4399 1.3618 1.3618 2.3733 2.3733 2.7642 2.7642 6.9542 6.9542 7.1885 7.1885 7.3093 7.3093 7.9382 7.9382 9.4321 9.4321 10.1717 10.1717 10.7800 10.7800 k = 0.6049 0.1557-0.6432 ( 3569 PWs) bands (ev): -27.5272 -27.5272 -27.4313 -27.4313 -11.5383 -11.5383 -10.7239 -10.7239 -10.0193 -10.0193 -9.7405 -9.7405 -9.4632 -9.4632 -9.1562 -9.1562 -6.1881 -6.1881 -3.4445 -3.4445 1.3612 1.3612 2.3494 2.3494 2.7396 2.7396 6.9762 6.9762 7.1930 7.1930 7.3446 7.3446 7.9439 7.9439 9.4165 9.4165 10.0787 10.0787 10.7179 10.7179 k = 0.6013 0.1547-0.6184 ( 3575 PWs) bands (ev): -27.5305 -27.5305 -27.4311 -27.4311 -11.5239 -11.5239 -10.7110 -10.7110 -10.0229 -10.0229 -9.7268 -9.7268 -9.4597 -9.4597 -9.1544 -9.1544 -6.2014 -6.2014 -3.4492 -3.4492 1.3601 1.3601 2.3245 2.3245 2.7155 2.7155 6.9992 6.9992 7.1945 7.1945 7.3856 7.3856 7.9497 7.9497 9.4063 9.4063 9.9882 9.9882 10.6583 10.6583 k = 0.5977 0.1538-0.5935 ( 3573 PWs) bands (ev): -27.5338 -27.5338 -27.4309 -27.4309 -11.5093 -11.5093 -10.6975 -10.6975 -10.0263 -10.0263 -9.7128 -9.7128 -9.4560 -9.4560 -9.1527 -9.1527 -6.2155 -6.2155 -3.4539 -3.4539 1.3583 1.3583 2.2989 2.2989 2.6919 2.6919 7.0224 7.0224 7.1959 7.1959 7.4303 7.4303 7.9556 7.9556 9.4014 9.4014 9.9005 9.9005 10.6013 10.6013 k = 0.5940 0.1529-0.5687 ( 3576 PWs) bands (ev): -27.5371 -27.5371 -27.4307 -27.4307 -11.4946 -11.4946 -10.6835 -10.6835 -10.0294 -10.0294 -9.6985 -9.6985 -9.4521 -9.4521 -9.1510 -9.1510 -6.2305 -6.2305 -3.4588 -3.4588 1.3555 1.3555 2.2729 2.2729 2.6690 2.6690 7.0442 7.0442 7.1994 7.1994 7.4776 7.4776 7.9617 7.9617 9.4017 9.4017 9.8157 9.8157 10.5470 10.5470 k = 0.5904 0.1520-0.5438 ( 3576 PWs) bands (ev): -27.5404 -27.5404 -27.4307 -27.4307 -11.4799 -11.4799 -10.6691 -10.6691 -10.0324 -10.0324 -9.6840 -9.6840 -9.4481 -9.4481 -9.1492 -9.1492 -6.2463 -6.2463 -3.4636 -3.4636 1.3517 1.3517 2.2468 2.2468 2.6469 2.6469 7.0624 7.0624 7.2078 7.2078 7.5270 7.5270 7.9678 7.9678 9.4070 9.4070 9.7337 9.7337 10.4955 10.4955 k = 0.5868 0.1510-0.5190 ( 3576 PWs) bands (ev): -27.5437 -27.5437 -27.4306 -27.4306 -11.4653 -11.4653 -10.6542 -10.6542 -10.0352 -10.0352 -9.6692 -9.6692 -9.4439 -9.4439 -9.1475 -9.1475 -6.2628 -6.2628 -3.4684 -3.4684 1.3466 1.3466 2.2212 2.2212 2.6258 2.6258 7.0743 7.0743 7.2237 7.2237 7.5781 7.5781 7.9740 7.9740 9.4171 9.4171 9.6549 9.6549 10.4470 10.4470 k = 0.5832 0.1501-0.4941 ( 3578 PWs) bands (ev): -27.5469 -27.5469 -27.4306 -27.4306 -11.4508 -11.4508 -10.6391 -10.6391 -10.0376 -10.0376 -9.6544 -9.6544 -9.4396 -9.4396 -9.1457 -9.1457 -6.2800 -6.2800 -3.4732 -3.4732 1.3400 1.3400 2.1965 2.1965 2.6058 2.6058 7.0790 7.0790 7.2480 7.2480 7.6307 7.6307 7.9802 7.9802 9.4314 9.4314 9.5793 9.5793 10.4016 10.4016 k = 0.5796 0.1492-0.4692 ( 3571 PWs) bands (ev): -27.5501 -27.5501 -27.4307 -27.4307 -11.4366 -11.4366 -10.6236 -10.6236 -10.0399 -10.0399 -9.6394 -9.6394 -9.4351 -9.4351 -9.1440 -9.1440 -6.2979 -6.2979 -3.4780 -3.4780 1.3317 1.3317 2.1730 2.1730 2.5870 2.5870 7.0776 7.0776 7.2798 7.2798 7.6845 7.6845 7.9864 7.9864 9.4483 9.4483 9.5085 9.5085 10.3597 10.3597 k = 0.5760 0.1482-0.4444 ( 3572 PWs) bands (ev): -27.5533 -27.5533 -27.4308 -27.4308 -11.4227 -11.4227 -10.6080 -10.6080 -10.0418 -10.0418 -9.6244 -9.6244 -9.4305 -9.4305 -9.1423 -9.1423 -6.3164 -6.3164 -3.4828 -3.4828 1.3215 1.3215 2.1511 2.1511 2.5694 2.5694 7.0715 7.0715 7.3172 7.3172 7.7393 7.7393 7.9926 7.9926 9.4304 9.4304 9.4793 9.4793 10.3216 10.3216 k = 0.5723 0.1473-0.4195 ( 3573 PWs) bands (ev): -27.5563 -27.5563 -27.4309 -27.4309 -11.4091 -11.4091 -10.5923 -10.5923 -10.0435 -10.0435 -9.6094 -9.6094 -9.4258 -9.4258 -9.1406 -9.1406 -6.3353 -6.3353 -3.4875 -3.4875 1.3094 1.3094 2.1311 2.1311 2.5532 2.5532 7.0623 7.0623 7.3587 7.3587 7.7950 7.7950 7.9987 7.9987 9.3667 9.3667 9.5023 9.5023 10.2878 10.2878 k = 0.5687 0.1464-0.3947 ( 3569 PWs) bands (ev): -27.5593 -27.5593 -27.4311 -27.4311 -11.3960 -11.3960 -10.5766 -10.5766 -10.0449 -10.0449 -9.5946 -9.5946 -9.4211 -9.4211 -9.1389 -9.1389 -6.3547 -6.3547 -3.4921 -3.4921 1.2953 1.2953 2.1133 2.1133 2.5384 2.5384 7.0506 7.0506 7.4033 7.4033 7.8513 7.8513 8.0047 8.0047 9.3038 9.3038 9.5304 9.5304 10.2588 10.2588 k = 0.5651 0.1454-0.3698 ( 3564 PWs) bands (ev): -27.5622 -27.5622 -27.4313 -27.4313 -11.3833 -11.3833 -10.5609 -10.5609 -10.0460 -10.0460 -9.5799 -9.5799 -9.4163 -9.4163 -9.1372 -9.1372 -6.3743 -6.3743 -3.4966 -3.4966 1.2793 1.2793 2.0976 2.0976 2.5251 2.5251 7.0370 7.0370 7.4501 7.4501 7.9081 7.9081 8.0106 8.0106 9.2437 9.2437 9.5605 9.5605 10.2354 10.2354 k = 0.5615 0.1445-0.3450 ( 3562 PWs) bands (ev): -27.5650 -27.5650 -27.4315 -27.4315 -11.3712 -11.3712 -10.5453 -10.5453 -10.0469 -10.0469 -9.5654 -9.5654 -9.4115 -9.4115 -9.1355 -9.1355 -6.3941 -6.3941 -3.5009 -3.5009 1.2615 1.2615 2.0842 2.0842 2.5134 2.5134 7.0219 7.0219 7.4987 7.4987 7.9651 7.9651 8.0165 8.0165 9.1868 9.1868 9.5913 9.5913 10.2185 10.2185 k = 0.5579 0.1436-0.3201 ( 3555 PWs) bands (ev): -27.5677 -27.5677 -27.4317 -27.4317 -11.3596 -11.3596 -10.5301 -10.5301 -10.0474 -10.0474 -9.5512 -9.5512 -9.4067 -9.4067 -9.1339 -9.1339 -6.4140 -6.4140 -3.5052 -3.5052 1.2421 1.2421 2.0730 2.0730 2.5033 2.5033 7.0054 7.0054 7.5484 7.5484 8.0176 8.0176 8.0269 8.0269 9.1330 9.1330 9.6216 9.6216 10.2095 10.2095 k = 0.5543 0.1426-0.2953 ( 3555 PWs) bands (ev): -27.5703 -27.5703 -27.4320 -27.4320 -11.3487 -11.3487 -10.5152 -10.5152 -10.0477 -10.0477 -9.5374 -9.5374 -9.4020 -9.4020 -9.1322 -9.1322 -6.4337 -6.4337 -3.5093 -3.5093 1.2215 1.2215 2.0636 2.0636 2.4950 2.4950 6.9879 6.9879 7.5986 7.5986 8.0263 8.0263 8.0809 8.0809 9.0826 9.0826 9.6500 9.6500 10.2095 10.2095 k = 0.5506 0.1417-0.2704 ( 3551 PWs) bands (ev): -27.5728 -27.5728 -27.4322 -27.4322 -11.3384 -11.3384 -10.5008 -10.5008 -10.0477 -10.0477 -9.5241 -9.5241 -9.3973 -9.3973 -9.1306 -9.1306 -6.4532 -6.4532 -3.5132 -3.5132 1.2000 1.2000 2.0559 2.0559 2.4884 2.4884 6.9695 6.9695 7.6489 7.6489 8.0314 8.0314 8.1381 8.1381 9.0355 9.0355 9.6750 9.6750 10.2199 10.2199 k = 0.5470 0.1408-0.2455 ( 3545 PWs) bands (ev): -27.5751 -27.5751 -27.4325 -27.4325 -11.3288 -11.3288 -10.4869 -10.4869 -10.0474 -10.0474 -9.5113 -9.5113 -9.3928 -9.3928 -9.1289 -9.1289 -6.4723 -6.4723 -3.5169 -3.5169 1.1779 1.1779 2.0495 2.0495 2.4836 2.4836 6.9504 6.9504 7.6985 7.6985 8.0361 8.0361 8.1952 8.1952 8.9917 8.9917 9.6958 9.6958 10.2415 10.2415 k = 0.5434 0.1399-0.2207 ( 3544 PWs) bands (ev): -27.5773 -27.5773 -27.4327 -27.4327 -11.3199 -11.3199 -10.4737 -10.4737 -10.0469 -10.0469 -9.4991 -9.4991 -9.3884 -9.3884 -9.1273 -9.1273 -6.4909 -6.4909 -3.5205 -3.5205 1.1558 1.1558 2.0443 2.0443 2.4805 2.4805 6.9309 6.9309 7.7470 7.7470 8.0403 8.0403 8.2520 8.2520 8.9513 8.9513 9.7120 9.7120 10.2745 10.2745 k = 0.5398 0.1389-0.1958 ( 3542 PWs) bands (ev): -27.5793 -27.5793 -27.4330 -27.4330 -11.3117 -11.3117 -10.4613 -10.4613 -10.0463 -10.0463 -9.4875 -9.4875 -9.3842 -9.3842 -9.1257 -9.1257 -6.5087 -6.5087 -3.5238 -3.5238 1.1338 1.1338 2.0399 2.0399 2.4789 2.4789 6.9113 6.9113 7.7936 7.7936 8.0443 8.0443 8.3083 8.3083 8.9142 8.9142 9.7239 9.7239 10.3185 10.3185 k = 0.5362 0.1380-0.1710 ( 3540 PWs) bands (ev): -27.5812 -27.5812 -27.4332 -27.4332 -11.3042 -11.3042 -10.4497 -10.4497 -10.0454 -10.0454 -9.4768 -9.4768 -9.3802 -9.3802 -9.1241 -9.1241 -6.5257 -6.5257 -3.5269 -3.5269 1.1126 1.1126 2.0362 2.0362 2.4787 2.4787 6.8918 6.8918 7.8377 7.8377 8.0478 8.0478 8.3638 8.3638 8.8805 8.8805 9.7323 9.7323 10.3724 10.3724 k = 0.5326 0.1371-0.1461 ( 3532 PWs) bands (ev): -27.5829 -27.5829 -27.4335 -27.4335 -11.2974 -11.2974 -10.4390 -10.4390 -10.0445 -10.0445 -9.4668 -9.4668 -9.3765 -9.3765 -9.1226 -9.1226 -6.5417 -6.5417 -3.5297 -3.5297 1.0923 1.0923 2.0330 2.0330 2.4798 2.4798 6.8728 6.8728 7.8789 7.8789 8.0509 8.0509 8.4182 8.4182 8.8501 8.8501 9.7383 9.7383 10.4351 10.4351 k = 0.5289 0.1361-0.1213 ( 3531 PWs) bands (ev): -27.5845 -27.5845 -27.4337 -27.4337 -11.2913 -11.2913 -10.4292 -10.4292 -10.0435 -10.0435 -9.4577 -9.4577 -9.3730 -9.3730 -9.1211 -9.1211 -6.5564 -6.5564 -3.5323 -3.5323 1.0733 1.0733 2.0301 2.0301 2.4819 2.4819 6.8546 6.8546 7.9166 7.9166 8.0537 8.0537 8.4709 8.4709 8.8231 8.8231 9.7426 9.7426 10.5052 10.5052 k = 0.5253 0.1352-0.0964 ( 3527 PWs) bands (ev): -27.5858 -27.5858 -27.4339 -27.4339 -11.2860 -11.2860 -10.4206 -10.4206 -10.0424 -10.0424 -9.4495 -9.4495 -9.3699 -9.3699 -9.1198 -9.1198 -6.5699 -6.5699 -3.5346 -3.5346 1.0558 1.0558 2.0275 2.0275 2.4846 2.4846 6.8375 6.8375 7.9503 7.9503 8.0561 8.0561 8.5213 8.5213 8.7993 8.7993 9.7459 9.7459 10.5816 10.5816 k = 0.5217 0.1343-0.0716 ( 3528 PWs) bands (ev): -27.5870 -27.5870 -27.4341 -27.4341 -11.2814 -11.2814 -10.4129 -10.4129 -10.0414 -10.0414 -9.4423 -9.4423 -9.3672 -9.3672 -9.1185 -9.1185 -6.5819 -6.5819 -3.5367 -3.5367 1.0403 1.0403 2.0253 2.0253 2.4877 2.4877 6.8219 6.8219 7.9798 7.9798 8.0581 8.0581 8.5684 8.5684 8.7789 8.7789 9.7486 9.7486 10.6621 10.6621 k = 0.5181 0.1333-0.0467 ( 3532 PWs) bands (ev): -27.5881 -27.5881 -27.4342 -27.4342 -11.2774 -11.2774 -10.4065 -10.4065 -10.0404 -10.0404 -9.4361 -9.4361 -9.3649 -9.3649 -9.1173 -9.1173 -6.5922 -6.5922 -3.5384 -3.5384 1.0267 1.0267 2.0233 2.0233 2.4910 2.4910 6.8080 6.8080 8.0049 8.0049 8.0599 8.0599 8.6114 8.6114 8.7617 8.7617 9.7510 9.7510 10.7294 10.7294 k = 0.5145 0.1324-0.0218 ( 3546 PWs) bands (ev): -27.5889 -27.5889 -27.4344 -27.4344 -11.2743 -11.2743 -10.4011 -10.4011 -10.0395 -10.0395 -9.4310 -9.4310 -9.3629 -9.3629 -9.1164 -9.1164 -6.6009 -6.6009 -3.5399 -3.5399 1.0154 1.0154 2.0216 2.0216 2.4941 2.4941 6.7962 6.7962 8.0252 8.0252 8.0614 8.0614 8.6489 8.6489 8.7477 8.7477 9.7532 9.7532 10.7243 10.7243 k = 0.5109 0.1315 0.0030 ( 3548 PWs) bands (ev): -27.5896 -27.5896 -27.4345 -27.4345 -11.2718 -11.2718 -10.3969 -10.3969 -10.0388 -10.0388 -9.4269 -9.4269 -9.3614 -9.3614 -9.1156 -9.1156 -6.6077 -6.6077 -3.5410 -3.5410 1.0065 1.0065 2.0203 2.0203 2.4967 2.4967 6.7868 6.7868 8.0407 8.0407 8.0629 8.0629 8.6797 8.6797 8.7371 8.7371 9.7551 9.7551 10.7089 10.7089 k = 0.5072 0.1305 0.0279 ( 3550 PWs) bands (ev): -27.5901 -27.5901 -27.4345 -27.4345 -11.2700 -11.2700 -10.3940 -10.3940 -10.0383 -10.0383 -9.4240 -9.4240 -9.3603 -9.3603 -9.1150 -9.1150 -6.6127 -6.6127 -3.5418 -3.5418 1.0000 1.0000 2.0193 2.0193 2.4988 2.4988 6.7799 6.7799 8.0510 8.0510 8.0647 8.0647 8.7023 8.7023 8.7299 8.7299 9.7566 9.7566 10.6972 10.6972 k = 0.5036 0.1296 0.0527 ( 3554 PWs) bands (ev): -27.5903 -27.5903 -27.4346 -27.4346 -11.2689 -11.2689 -10.3922 -10.3922 -10.0379 -10.0379 -9.4223 -9.4223 -9.3597 -9.3597 -9.1146 -9.1146 -6.6157 -6.6157 -3.5423 -3.5423 0.9961 0.9961 2.0187 2.0187 2.5001 2.5001 6.7757 6.7757 8.0561 8.0561 8.0669 8.0669 8.7146 8.7146 8.7273 8.7273 9.7576 9.7576 10.6901 10.6901 k = 0.5000 0.1287 0.0776 ( 3546 PWs) bands (ev): -27.5904 -27.5904 -27.4346 -27.4346 -11.2686 -11.2686 -10.3916 -10.3916 -10.0378 -10.0378 -9.4217 -9.4217 -9.3595 -9.3595 -9.1145 -9.1145 -6.6167 -6.6167 -3.5424 -3.5424 0.9948 0.9948 2.0185 2.0185 2.5005 2.5005 6.7742 6.7742 8.0574 8.0574 8.0681 8.0681 8.7172 8.7172 8.7280 8.7280 9.7579 9.7579 10.6877 10.6877 k = 0.5000-0.9070-0.5468 ( 3570 PWs) bands (ev): -27.4901 -27.4901 -27.4393 -27.4393 -11.6811 -11.6811 -10.8371 -10.8371 -9.9562 -9.9562 -9.8890 -9.8890 -9.4941 -9.4941 -9.1753 -9.1753 -6.0809 -6.0809 -3.4029 -3.4029 1.3710 1.3710 2.5620 2.5620 3.0194 3.0194 6.7048 6.7048 6.8292 6.8292 7.3986 7.3986 7.8651 7.8651 10.6017 10.6017 10.9410 10.9410 11.6144 11.6144 k = 0.5227-0.8979-0.5413 ( 3570 PWs) bands (ev): -27.4901 -27.4901 -27.4393 -27.4393 -11.6811 -11.6811 -10.8371 -10.8371 -9.9562 -9.9562 -9.8890 -9.8890 -9.4941 -9.4941 -9.1753 -9.1753 -6.0810 -6.0810 -3.4029 -3.4029 1.3709 1.3709 2.5620 2.5620 3.0194 3.0194 6.7056 6.7056 6.8295 6.8295 7.3978 7.3978 7.8652 7.8652 10.5906 10.5906 10.9515 10.9515 11.6155 11.6155 k = 0.5455-0.8887-0.5357 ( 3576 PWs) bands (ev): -27.4901 -27.4901 -27.4393 -27.4393 -11.6811 -11.6811 -10.8371 -10.8371 -9.9563 -9.9563 -9.8889 -9.8889 -9.4941 -9.4941 -9.1752 -9.1752 -6.0811 -6.0811 -3.4027 -3.4027 1.3706 1.3706 2.5618 2.5618 3.0193 3.0193 6.7080 6.7080 6.8306 6.8306 7.3957 7.3957 7.8656 7.8656 10.5611 10.5611 10.9792 10.9792 11.6188 11.6188 k = 0.5682-0.8795-0.5302 ( 3584 PWs) bands (ev): -27.4902 -27.4902 -27.4393 -27.4393 -11.6811 -11.6811 -10.8370 -10.8370 -9.9564 -9.9564 -9.8888 -9.8888 -9.4940 -9.4940 -9.1752 -9.1752 -6.0813 -6.0813 -3.4026 -3.4026 1.3701 1.3701 2.5616 2.5616 3.0191 3.0191 6.7120 6.7120 6.8323 6.8323 7.3921 7.3921 7.8662 7.8662 10.5199 10.5199 11.0173 11.0173 11.6236 11.6236 k = 0.5909-0.8703-0.5247 ( 3590 PWs) bands (ev): -27.4902 -27.4902 -27.4393 -27.4393 -11.6810 -11.6810 -10.8370 -10.8370 -9.9565 -9.9565 -9.8886 -9.8886 -9.4939 -9.4939 -9.1751 -9.1751 -6.0816 -6.0816 -3.4023 -3.4023 1.3693 1.3693 2.5613 2.5613 3.0189 3.0189 6.7174 6.7174 6.8347 6.8347 7.3872 7.3872 7.8671 7.8671 10.4725 10.4725 11.0601 11.0601 11.6288 11.6288 k = 0.6137-0.8611-0.5191 ( 3579 PWs) bands (ev): -27.4902 -27.4902 -27.4392 -27.4392 -11.6810 -11.6810 -10.8369 -10.8369 -9.9566 -9.9566 -9.8884 -9.8884 -9.4938 -9.4938 -9.1750 -9.1750 -6.0820 -6.0820 -3.4020 -3.4020 1.3685 1.3685 2.5609 2.5609 3.0186 3.0186 6.7243 6.7243 6.8378 6.8378 7.3810 7.3810 7.8683 7.8683 10.4224 10.4224 11.1042 11.1042 11.6331 11.6331 k = 0.6364-0.8519-0.5136 ( 3581 PWs) bands (ev): -27.4903 -27.4903 -27.4392 -27.4392 -11.6809 -11.6809 -10.8368 -10.8368 -9.9568 -9.9568 -9.8881 -9.8881 -9.4936 -9.4936 -9.1749 -9.1749 -6.0824 -6.0824 -3.4016 -3.4016 1.3674 1.3674 2.5605 2.5605 3.0182 3.0182 6.7324 6.7324 6.8415 6.8415 7.3736 7.3736 7.8696 7.8696 10.3715 10.3715 11.1473 11.1473 11.6353 11.6353 k = 0.6591-0.8427-0.5080 ( 3577 PWs) bands (ev): -27.4903 -27.4903 -27.4392 -27.4392 -11.6808 -11.6808 -10.8368 -10.8368 -9.9570 -9.9570 -9.8878 -9.8878 -9.4934 -9.4934 -9.1748 -9.1748 -6.0829 -6.0829 -3.4012 -3.4012 1.3663 1.3663 2.5600 2.5600 3.0178 3.0178 6.7416 6.7416 6.8458 6.8458 7.3651 7.3651 7.8710 7.8710 10.3210 10.3210 11.1882 11.1882 11.6350 11.6350 k = 0.6819-0.8335-0.5025 ( 3579 PWs) bands (ev): -27.4904 -27.4904 -27.4392 -27.4392 -11.6807 -11.6807 -10.8367 -10.8367 -9.9573 -9.9573 -9.8875 -9.8875 -9.4933 -9.4933 -9.1746 -9.1746 -6.0834 -6.0834 -3.4007 -3.4007 1.3650 1.3650 2.5594 2.5594 3.0173 3.0173 6.7517 6.7517 6.8505 6.8505 7.3556 7.3556 7.8726 7.8726 10.2720 10.2720 11.2263 11.2263 11.6324 11.6324 k = 0.7046-0.8243-0.4969 ( 3575 PWs) bands (ev): -27.4905 -27.4905 -27.4392 -27.4392 -11.6805 -11.6805 -10.8365 -10.8365 -9.9575 -9.9575 -9.8871 -9.8871 -9.4931 -9.4931 -9.1745 -9.1745 -6.0840 -6.0840 -3.4003 -3.4003 1.3637 1.3637 2.5588 2.5588 3.0168 3.0168 6.7626 6.7626 6.8558 6.8558 7.3453 7.3453 7.8742 7.8742 10.2250 10.2250 11.2612 11.2612 11.6281 11.6281 k = 0.7273-0.8151-0.4914 ( 3578 PWs) bands (ev): -27.4905 -27.4905 -27.4391 -27.4391 -11.6804 -11.6804 -10.8364 -10.8364 -9.9578 -9.9578 -9.8866 -9.8866 -9.4929 -9.4929 -9.1743 -9.1743 -6.0846 -6.0846 -3.3998 -3.3998 1.3624 1.3624 2.5581 2.5581 3.0163 3.0163 6.7738 6.7738 6.8615 6.8615 7.3343 7.3343 7.8758 7.8758 10.1805 10.1805 11.2927 11.2927 11.6226 11.6226 k = 0.7501-0.8059-0.4859 ( 3575 PWs) bands (ev): -27.4906 -27.4906 -27.4391 -27.4391 -11.6802 -11.6802 -10.8362 -10.8362 -9.9581 -9.9581 -9.8862 -9.8862 -9.4927 -9.4927 -9.1741 -9.1741 -6.0852 -6.0852 -3.3994 -3.3994 1.3610 1.3610 2.5574 2.5574 3.0156 3.0156 6.7852 6.7852 6.8677 6.8677 7.3228 7.3228 7.8774 7.8774 10.1388 10.1388 11.3210 11.3210 11.6162 11.6162 k = 0.7728-0.7967-0.4803 ( 3575 PWs) bands (ev): -27.4907 -27.4907 -27.4391 -27.4391 -11.6800 -11.6800 -10.8361 -10.8361 -9.9585 -9.9585 -9.8857 -9.8857 -9.4925 -9.4925 -9.1740 -9.1740 -6.0858 -6.0858 -3.3989 -3.3989 1.3597 1.3597 2.5567 2.5567 3.0150 3.0150 6.7964 6.7964 6.8742 6.8742 7.3110 7.3110 7.8790 7.8790 10.1005 10.1005 11.3461 11.3461 11.6093 11.6093 k = 0.7955-0.7876-0.4748 ( 3569 PWs) bands (ev): -27.4908 -27.4908 -27.4390 -27.4390 -11.6797 -11.6797 -10.8359 -10.8359 -9.9588 -9.9588 -9.8851 -9.8851 -9.4923 -9.4923 -9.1738 -9.1738 -6.0864 -6.0864 -3.3985 -3.3985 1.3585 1.3585 2.5560 2.5560 3.0143 3.0143 6.8070 6.8070 6.8811 6.8811 7.2992 7.2992 7.8804 7.8804 10.0656 10.0656 11.3681 11.3681 11.6022 11.6022 k = 0.8183-0.7784-0.4692 ( 3573 PWs) bands (ev): -27.4909 -27.4909 -27.4390 -27.4390 -11.6794 -11.6794 -10.8357 -10.8357 -9.9592 -9.9592 -9.8846 -9.8846 -9.4921 -9.4921 -9.1736 -9.1736 -6.0870 -6.0870 -3.3982 -3.3982 1.3574 1.3574 2.5553 2.5553 3.0135 3.0135 6.8167 6.8167 6.8883 6.8883 7.2877 7.2877 7.8817 7.8817 10.0345 10.0345 11.3870 11.3870 11.5950 11.5950 Writing output data file Sr2IN.save init_run : 0.42s CPU 0.62s WALL ( 1 calls) electrons : 175.10s CPU 176.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.06s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 175.10s CPU 176.89s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.07s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 300 calls) cegterg : 158.09s CPU 159.32s WALL ( 361 calls) Called by sum_band: Called by *egterg: h_psi : 126.73s CPU 127.58s WALL ( 6300 calls) s_psi : 2.82s CPU 2.74s WALL ( 6300 calls) g_psi : 0.18s CPU 0.14s WALL ( 5639 calls) cdiaghg : 32.92s CPU 33.52s WALL ( 5939 calls) cegterg:over : 3.13s CPU 3.32s WALL ( 5639 calls) cegterg:upda : 3.26s CPU 3.21s WALL ( 5639 calls) cegterg:last : 1.31s CPU 1.39s WALL ( 1036 calls) cdiaghg:chol : 1.96s CPU 1.94s WALL ( 5939 calls) cdiaghg:inve : 1.07s CPU 1.09s WALL ( 5939 calls) cdiaghg:para : 1.77s CPU 1.93s WALL ( 11878 calls) Called by h_psi: h_psi:vloc : 120.04s CPU 120.93s WALL ( 6300 calls) h_psi:vnl : 6.57s CPU 6.51s WALL ( 6300 calls) add_vuspsi : 3.35s CPU 3.29s WALL ( 6300 calls) General routines calbec : 3.19s CPU 3.20s WALL ( 6300 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 108.73s CPU 109.56s WALL ( 545576 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.10s CPU 0.29s WALL ( 600 calls) Parallel routines fft_scatter : 24.34s CPU 24.26s WALL ( 545599 calls) PWSCF : 3m 6.99s CPU 3m25.84s WALL This run was terminated on: 11:27:30 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=