Program PWSCF v.5.1.1 starts on 9Oct2015 at 18: 2:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./RbClO3.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 21 6 1207 525 84 Max 38 22 7 1210 540 89 Sum 1819 1051 303 58037 25625 4123 bravais-lattice index = 14 lattice parameter (alat) = 8.4072 a.u. unit-cell volume = 590.8907 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.407224 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.062476 celldm(5)= 0.062476 celldm(6)= 0.062476 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.062476 0.998046 0.000000 ) a(3) = ( 0.062476 0.058688 0.996319 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.062599 -0.059020 ) b(2) = ( 0.000000 1.001957 -0.059020 ) b(3) = ( 0.000000 0.000000 1.003694 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /home/autes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 290 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 2) = ( 0.0138889 -0.0008694 -0.0008197), wk = 0.0034483 k( 3) = ( 0.0277778 -0.0017388 -0.0016394), wk = 0.0034483 k( 4) = ( 0.0416667 -0.0026083 -0.0024592), wk = 0.0034483 k( 5) = ( 0.0555556 -0.0034777 -0.0032789), wk = 0.0034483 k( 6) = ( 0.0694444 -0.0043471 -0.0040986), wk = 0.0034483 k( 7) = ( 0.0833333 -0.0052165 -0.0049183), wk = 0.0034483 k( 8) = ( 0.0972222 -0.0060860 -0.0057380), wk = 0.0034483 k( 9) = ( 0.1111111 -0.0069554 -0.0065577), wk = 0.0034483 k( 10) = ( 0.1250000 -0.0078248 -0.0073775), wk = 0.0034483 k( 11) = ( 0.1388889 -0.0086942 -0.0081972), wk = 0.0034483 k( 12) = ( 0.1527778 -0.0095637 -0.0090169), wk = 0.0034483 k( 13) = ( 0.1666667 -0.0104331 -0.0098366), wk = 0.0034483 k( 14) = ( 0.1805556 -0.0113025 -0.0106563), wk = 0.0034483 k( 15) = ( 0.1944444 -0.0121719 -0.0114761), wk = 0.0034483 k( 16) = ( 0.2083333 -0.0130414 -0.0122958), wk = 0.0034483 k( 17) = ( 0.2222222 -0.0139108 -0.0131155), wk = 0.0034483 k( 18) = ( 0.2361111 -0.0147802 -0.0139352), wk = 0.0034483 k( 19) = ( 0.2500000 -0.0156496 -0.0147549), wk = 0.0034483 k( 20) = ( 0.2638889 -0.0165191 -0.0155747), wk = 0.0034483 k( 21) = ( 0.2777778 -0.0173885 -0.0163944), wk = 0.0034483 k( 22) = ( 0.2916667 -0.0182579 -0.0172141), wk = 0.0034483 k( 23) = ( 0.3055556 -0.0191273 -0.0180338), wk = 0.0034483 k( 24) = ( 0.3194444 -0.0199968 -0.0188535), wk = 0.0034483 k( 25) = ( 0.3333333 -0.0208662 -0.0196732), wk = 0.0034483 k( 26) = ( 0.3472222 -0.0217356 -0.0204930), wk = 0.0034483 k( 27) = ( 0.3611111 -0.0226050 -0.0213127), wk = 0.0034483 k( 28) = ( 0.3750000 -0.0234745 -0.0221324), wk = 0.0034483 k( 29) = ( 0.3888889 -0.0243439 -0.0229521), wk = 0.0034483 k( 30) = ( 0.4027778 -0.0252133 -0.0237718), wk = 0.0034483 k( 31) = ( 0.4166667 -0.0260827 -0.0245916), wk = 0.0034483 k( 32) = ( 0.4305556 -0.0269522 -0.0254113), wk = 0.0034483 k( 33) = ( 0.4444444 -0.0278216 -0.0262310), wk = 0.0034483 k( 34) = ( 0.4583333 -0.0286910 -0.0270507), wk = 0.0034483 k( 35) = ( 0.4722222 -0.0295604 -0.0278704), wk = 0.0034483 k( 36) = ( 0.4861111 -0.0304299 -0.0286902), wk = 0.0034483 k( 37) = ( 0.5000000 -0.0312993 -0.0295099), wk = 0.0034483 k( 38) = ( 0.5000000 -0.0312993 -0.0295099), wk = 0.0034483 k( 39) = ( 0.5000000 -0.0216181 -0.0397781), wk = 0.0034483 k( 40) = ( 0.5000000 -0.0119370 -0.0500463), wk = 0.0034483 k( 41) = ( 0.5000000 -0.0022558 -0.0603145), wk = 0.0034483 k( 42) = ( 0.5000000 0.0074253 -0.0705827), wk = 0.0034483 k( 43) = ( 0.5000000 0.0171065 -0.0808509), wk = 0.0034483 k( 44) = ( 0.5000000 0.0267876 -0.0911191), wk = 0.0034483 k( 45) = ( 0.5000000 0.0364688 -0.1013873), wk = 0.0034483 k( 46) = ( 0.5000000 0.0461500 -0.1116555), wk = 0.0034483 k( 47) = ( 0.5000000 0.0558311 -0.1219237), wk = 0.0034483 k( 48) = ( 0.5000000 0.0655123 -0.1321919), wk = 0.0034483 k( 49) = ( 0.5000000 0.0751934 -0.1424601), wk = 0.0034483 k( 50) = ( 0.5000000 0.0848746 -0.1527283), wk = 0.0034483 k( 51) = ( 0.5000000 0.0945557 -0.1629965), wk = 0.0034483 k( 52) = ( 0.5000000 0.1042369 -0.1732647), wk = 0.0034483 k( 53) = ( 0.5000000 0.1139181 -0.1835329), wk = 0.0034483 k( 54) = ( 0.5000000 0.1235992 -0.1938011), wk = 0.0034483 k( 55) = ( 0.5000000 0.1332804 -0.2040693), wk = 0.0034483 k( 56) = ( 0.5000000 0.1429615 -0.2143375), wk = 0.0034483 k( 57) = ( 0.5000000 0.1526427 -0.2246057), wk = 0.0034483 k( 58) = ( 0.5000000 0.1623238 -0.2348739), wk = 0.0034483 k( 59) = ( 0.5000000 0.1720050 -0.2451421), wk = 0.0034483 k( 60) = ( 0.5000000 0.1816861 -0.2554103), wk = 0.0034483 k( 61) = ( 0.5000000 0.1913673 -0.2656785), wk = 0.0034483 k( 62) = ( 0.5000000 0.2010484 -0.2759467), wk = 0.0034483 k( 63) = ( 0.5000000 0.2107296 -0.2862149), wk = 0.0034483 k( 64) = ( 0.5000000 0.2204108 -0.2964831), wk = 0.0034483 k( 65) = ( 0.5000000 0.2300919 -0.3067513), wk = 0.0034483 k( 66) = ( 0.5000000 0.2397731 -0.3170195), wk = 0.0034483 k( 67) = ( 0.5000000 0.2494542 -0.3272877), wk = 0.0034483 k( 68) = ( 0.5000000 0.2591354 -0.3375559), wk = 0.0034483 k( 69) = ( 0.5000000 0.2688165 -0.3478241), wk = 0.0034483 k( 70) = ( 0.5000000 0.2784977 -0.3580923), wk = 0.0034483 k( 71) = ( 0.5000000 0.2881788 -0.3683605), wk = 0.0034483 k( 72) = ( 0.5000000 0.2978600 -0.3786287), wk = 0.0034483 k( 73) = ( 0.5000000 0.3075412 -0.3888969), wk = 0.0034483 k( 74) = ( 0.5000000 0.3172223 -0.3991651), wk = 0.0034483 k( 75) = ( 0.5000000 0.3269035 -0.4094333), wk = 0.0034483 k( 76) = ( 0.5000000 0.3365846 -0.4197015), wk = 0.0034483 k( 77) = ( 0.5000000 0.3462658 -0.4299697), wk = 0.0034483 k( 78) = ( 0.5000000 0.3559469 -0.4402379), wk = 0.0034483 k( 79) = ( 0.5000000 0.3656281 -0.4505061), wk = 0.0034483 k( 80) = ( 0.5000000 0.3753093 -0.4607743), wk = 0.0034483 k( 81) = ( 0.5000000 0.3849904 -0.4710425), wk = 0.0034483 k( 82) = ( 0.5000000 0.3946716 -0.4813107), wk = 0.0034483 k( 83) = ( 0.5000000 0.4043527 -0.4915789), wk = 0.0034483 k( 84) = ( 0.5000000 0.4140339 -0.5018471), wk = 0.0034483 k( 85) = ( 0.5555368 0.4662029 0.3838076), wk = 0.0034483 k( 86) = ( 0.5462807 0.4667823 0.3936442), wk = 0.0034483 k( 87) = ( 0.5370245 0.4673617 0.4034808), wk = 0.0034483 k( 88) = ( 0.5277684 0.4679411 0.4133174), wk = 0.0034483 k( 89) = ( 0.5185123 0.4685206 0.4231541), wk = 0.0034483 k( 90) = ( 0.5092561 0.4691000 0.4329907), wk = 0.0034483 k( 91) = ( 0.5000000 0.4696794 0.4428273), wk = 0.0034483 k( 92) = ( 0.5000000 0.4696794 0.4428273), wk = 0.0034483 k( 93) = ( 0.4913793 0.4615815 0.4351924), wk = 0.0034483 k( 94) = ( 0.4827586 0.4534836 0.4275574), wk = 0.0034483 k( 95) = ( 0.4741379 0.4453856 0.4199225), wk = 0.0034483 k( 96) = ( 0.4655172 0.4372877 0.4122875), wk = 0.0034483 k( 97) = ( 0.4568966 0.4291898 0.4046525), wk = 0.0034483 k( 98) = ( 0.4482759 0.4210919 0.3970176), wk = 0.0034483 k( 99) = ( 0.4396552 0.4129940 0.3893826), wk = 0.0034483 k( 100) = ( 0.4310345 0.4048960 0.3817477), wk = 0.0034483 k( 101) = ( 0.4224138 0.3967981 0.3741127), wk = 0.0034483 k( 102) = ( 0.4137931 0.3887002 0.3664778), wk = 0.0034483 k( 103) = ( 0.4051724 0.3806023 0.3588428), wk = 0.0034483 k( 104) = ( 0.3965517 0.3725043 0.3512079), wk = 0.0034483 k( 105) = ( 0.3879310 0.3644064 0.3435729), wk = 0.0034483 k( 106) = ( 0.3793103 0.3563085 0.3359380), wk = 0.0034483 k( 107) = ( 0.3706897 0.3482106 0.3283030), wk = 0.0034483 k( 108) = ( 0.3620690 0.3401127 0.3206681), wk = 0.0034483 k( 109) = ( 0.3534483 0.3320148 0.3130331), wk = 0.0034483 k( 110) = ( 0.3448276 0.3239168 0.3053982), wk = 0.0034483 k( 111) = ( 0.3362069 0.3158189 0.2977632), wk = 0.0034483 k( 112) = ( 0.3275862 0.3077210 0.2901282), wk = 0.0034483 k( 113) = ( 0.3189655 0.2996231 0.2824933), wk = 0.0034483 k( 114) = ( 0.3103448 0.2915251 0.2748583), wk = 0.0034483 k( 115) = ( 0.3017241 0.2834272 0.2672234), wk = 0.0034483 k( 116) = ( 0.2931034 0.2753293 0.2595884), wk = 0.0034483 k( 117) = ( 0.2844828 0.2672314 0.2519535), wk = 0.0034483 k( 118) = ( 0.2758621 0.2591335 0.2443185), wk = 0.0034483 k( 119) = ( 0.2672414 0.2510355 0.2366836), wk = 0.0034483 k( 120) = ( 0.2586207 0.2429376 0.2290486), wk = 0.0034483 k( 121) = ( 0.2500000 0.2348397 0.2214137), wk = 0.0034483 k( 122) = ( 0.2413793 0.2267418 0.2137787), wk = 0.0034483 k( 123) = ( 0.2327586 0.2186439 0.2061438), wk = 0.0034483 k( 124) = ( 0.2241379 0.2105459 0.1985088), wk = 0.0034483 k( 125) = ( 0.2155172 0.2024480 0.1908738), wk = 0.0034483 k( 126) = ( 0.2068966 0.1943501 0.1832389), wk = 0.0034483 k( 127) = ( 0.1982759 0.1862522 0.1756039), wk = 0.0034483 k( 128) = ( 0.1896552 0.1781543 0.1679690), wk = 0.0034483 k( 129) = ( 0.1810345 0.1700563 0.1603340), wk = 0.0034483 k( 130) = ( 0.1724138 0.1619584 0.1526991), wk = 0.0034483 k( 131) = ( 0.1637931 0.1538605 0.1450641), wk = 0.0034483 k( 132) = ( 0.1551724 0.1457626 0.1374292), wk = 0.0034483 k( 133) = ( 0.1465517 0.1376646 0.1297942), wk = 0.0034483 k( 134) = ( 0.1379310 0.1295667 0.1221593), wk = 0.0034483 k( 135) = ( 0.1293103 0.1214688 0.1145243), wk = 0.0034483 k( 136) = ( 0.1206897 0.1133709 0.1068894), wk = 0.0034483 k( 137) = ( 0.1120690 0.1052730 0.0992544), wk = 0.0034483 k( 138) = ( 0.1034483 0.0971751 0.0916194), wk = 0.0034483 k( 139) = ( 0.0948276 0.0890771 0.0839845), wk = 0.0034483 k( 140) = ( 0.0862069 0.0809792 0.0763495), wk = 0.0034483 k( 141) = ( 0.0775862 0.0728813 0.0687146), wk = 0.0034483 k( 142) = ( 0.0689655 0.0647834 0.0610796), wk = 0.0034483 k( 143) = ( 0.0603448 0.0566854 0.0534447), wk = 0.0034483 k( 144) = ( 0.0517241 0.0485875 0.0458097), wk = 0.0034483 k( 145) = ( 0.0431035 0.0404896 0.0381748), wk = 0.0034483 k( 146) = ( 0.0344828 0.0323917 0.0305398), wk = 0.0034483 k( 147) = ( 0.0258621 0.0242938 0.0229049), wk = 0.0034483 k( 148) = ( 0.0172414 0.0161958 0.0152699), wk = 0.0034483 k( 149) = ( 0.0086207 0.0080979 0.0076350), wk = 0.0034483 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 152) = ( 0.0096374 -0.0006033 -0.0102418), wk = 0.0034483 k( 153) = ( 0.0192748 -0.0012066 -0.0204836), wk = 0.0034483 k( 154) = ( 0.0289121 -0.0018099 -0.0307253), wk = 0.0034483 k( 155) = ( 0.0385495 -0.0024131 -0.0409671), wk = 0.0034483 k( 156) = ( 0.0481869 -0.0030164 -0.0512089), wk = 0.0034483 k( 157) = ( 0.0578243 -0.0036197 -0.0614507), wk = 0.0034483 k( 158) = ( 0.0674617 -0.0042230 -0.0716924), wk = 0.0034483 k( 159) = ( 0.0770990 -0.0048263 -0.0819342), wk = 0.0034483 k( 160) = ( 0.0867364 -0.0054296 -0.0921760), wk = 0.0034483 k( 161) = ( 0.0963738 -0.0060329 -0.1024178), wk = 0.0034483 k( 162) = ( 0.1060112 -0.0066361 -0.1126595), wk = 0.0034483 k( 163) = ( 0.1156486 -0.0072394 -0.1229013), wk = 0.0034483 k( 164) = ( 0.1252859 -0.0078427 -0.1331431), wk = 0.0034483 k( 165) = ( 0.1349233 -0.0084460 -0.1433849), wk = 0.0034483 k( 166) = ( 0.1445607 -0.0090493 -0.1536267), wk = 0.0034483 k( 167) = ( 0.1541981 -0.0096526 -0.1638684), wk = 0.0034483 k( 168) = ( 0.1638354 -0.0102559 -0.1741102), wk = 0.0034483 k( 169) = ( 0.1734728 -0.0108592 -0.1843520), wk = 0.0034483 k( 170) = ( 0.1831102 -0.0114624 -0.1945938), wk = 0.0034483 k( 171) = ( 0.1927476 -0.0120657 -0.2048355), wk = 0.0034483 k( 172) = ( 0.2023850 -0.0126690 -0.2150773), wk = 0.0034483 k( 173) = ( 0.2120223 -0.0132723 -0.2253191), wk = 0.0034483 k( 174) = ( 0.2216597 -0.0138756 -0.2355609), wk = 0.0034483 k( 175) = ( 0.2312971 -0.0144789 -0.2458026), wk = 0.0034483 k( 176) = ( 0.2409345 -0.0150822 -0.2560444), wk = 0.0034483 k( 177) = ( 0.2505719 -0.0156854 -0.2662862), wk = 0.0034483 k( 178) = ( 0.2602092 -0.0162887 -0.2765280), wk = 0.0034483 k( 179) = ( 0.2698466 -0.0168920 -0.2867697), wk = 0.0034483 k( 180) = ( 0.2794840 -0.0174953 -0.2970115), wk = 0.0034483 k( 181) = ( 0.2891214 -0.0180986 -0.3072533), wk = 0.0034483 k( 182) = ( 0.2987588 -0.0187019 -0.3174951), wk = 0.0034483 k( 183) = ( 0.3083961 -0.0193052 -0.3277369), wk = 0.0034483 k( 184) = ( 0.3180335 -0.0199084 -0.3379786), wk = 0.0034483 k( 185) = ( 0.3276709 -0.0205117 -0.3482204), wk = 0.0034483 k( 186) = ( 0.3373083 -0.0211150 -0.3584622), wk = 0.0034483 k( 187) = ( 0.3469457 -0.0217183 -0.3687040), wk = 0.0034483 k( 188) = ( 0.3565830 -0.0223216 -0.3789457), wk = 0.0034483 k( 189) = ( 0.3662204 -0.0229249 -0.3891875), wk = 0.0034483 k( 190) = ( 0.3758578 -0.0235282 -0.3994293), wk = 0.0034483 k( 191) = ( 0.3854952 -0.0241314 -0.4096711), wk = 0.0034483 k( 192) = ( 0.3951326 -0.0247347 -0.4199129), wk = 0.0034483 k( 193) = ( 0.4047699 -0.0253380 -0.4301546), wk = 0.0034483 k( 194) = ( 0.4144073 -0.0259413 -0.4403964), wk = 0.0034483 k( 195) = ( 0.4240447 -0.0265446 -0.4506382), wk = 0.0034483 k( 196) = ( 0.4336821 -0.0271479 -0.4608800), wk = 0.0034483 k( 197) = ( 0.4433195 -0.0277512 -0.4711217), wk = 0.0034483 k( 198) = ( 0.4529568 -0.0283545 -0.4813635), wk = 0.0034483 k( 199) = ( 0.4625942 -0.0289577 -0.4916053), wk = 0.0034483 k( 200) = ( 0.4722316 -0.0295610 -0.5018471), wk = 0.0034483 k( 201) = ( 0.5277684 0.4401184 -0.0590197), wk = 0.0034483 k( 202) = ( 0.5185123 0.4499721 -0.0590197), wk = 0.0034483 k( 203) = ( 0.5092561 0.4598257 -0.0590197), wk = 0.0034483 k( 204) = ( 0.5000000 0.4696794 -0.0590197), wk = 0.0034483 k( 205) = ( 0.5000000 0.4696794 -0.0590197), wk = 0.0034483 k( 206) = ( 0.5008678 0.4704945 -0.0451814), wk = 0.0034483 k( 207) = ( 0.5017355 0.4713097 -0.0313430), wk = 0.0034483 k( 208) = ( 0.5026033 0.4721248 -0.0175047), wk = 0.0034483 k( 209) = ( 0.5034711 0.4729400 -0.0036663), wk = 0.0034483 k( 210) = ( 0.5043388 0.4737551 0.0101720), wk = 0.0034483 k( 211) = ( 0.5052066 0.4745702 0.0240104), wk = 0.0034483 k( 212) = ( 0.5060743 0.4753854 0.0378487), wk = 0.0034483 k( 213) = ( 0.5069421 0.4762005 0.0516871), wk = 0.0034483 k( 214) = ( 0.5078099 0.4770157 0.0655254), wk = 0.0034483 k( 215) = ( 0.5086776 0.4778308 0.0793638), wk = 0.0034483 k( 216) = ( 0.5095454 0.4786459 0.0932021), wk = 0.0034483 k( 217) = ( 0.5104131 0.4794611 0.1070405), wk = 0.0034483 k( 218) = ( 0.5112809 0.4802762 0.1208789), wk = 0.0034483 k( 219) = ( 0.5121487 0.4810914 0.1347172), wk = 0.0034483 k( 220) = ( 0.5130164 0.4819065 0.1485556), wk = 0.0034483 k( 221) = ( 0.5138842 0.4827216 0.1623939), wk = 0.0034483 k( 222) = ( 0.5147520 0.4835368 0.1762323), wk = 0.0034483 k( 223) = ( 0.5156197 0.4843519 0.1900706), wk = 0.0034483 k( 224) = ( 0.5164875 0.4851671 0.2039090), wk = 0.0034483 k( 225) = ( 0.5173553 0.4859822 0.2177473), wk = 0.0034483 k( 226) = ( 0.5182230 0.4867974 0.2315857), wk = 0.0034483 k( 227) = ( 0.5190908 0.4876125 0.2454240), wk = 0.0034483 k( 228) = ( 0.5199585 0.4884276 0.2592624), wk = 0.0034483 k( 229) = ( 0.5208263 0.4892428 0.2731007), wk = 0.0034483 k( 230) = ( 0.5216941 0.4900579 0.2869391), wk = 0.0034483 k( 231) = ( 0.5225618 0.4908731 0.3007775), wk = 0.0034483 k( 232) = ( 0.5234296 0.4916882 0.3146158), wk = 0.0034483 k( 233) = ( 0.5242974 0.4925033 0.3284542), wk = 0.0034483 k( 234) = ( 0.5251651 0.4933185 0.3422925), wk = 0.0034483 k( 235) = ( 0.5260329 0.4941336 0.3561309), wk = 0.0034483 k( 236) = ( 0.5269006 0.4949488 0.3699692), wk = 0.0034483 k( 237) = ( 0.5277684 0.4957639 0.3838076), wk = 0.0034483 k( 238) = ( 0.5277684 0.4957639 0.3838076), wk = 0.0034483 k( 239) = ( 0.5222147 0.4905470 0.3956115), wk = 0.0034483 k( 240) = ( 0.5166610 0.4853301 0.4074155), wk = 0.0034483 k( 241) = ( 0.5111074 0.4801132 0.4192194), wk = 0.0034483 k( 242) = ( 0.5055537 0.4748963 0.4310234), wk = 0.0034483 k( 243) = ( 0.5000000 0.4696794 0.4428273), wk = 0.0034483 k( 244) = ( 0.5000000 -0.0312993 -0.0295099), wk = 0.0034483 k( 245) = ( 0.5012073 -0.0210889 -0.0198832), wk = 0.0034483 k( 246) = ( 0.5024146 -0.0108784 -0.0102565), wk = 0.0034483 k( 247) = ( 0.5036220 -0.0006680 -0.0006298), wk = 0.0034483 k( 248) = ( 0.5048293 0.0095424 0.0089969), wk = 0.0034483 k( 249) = ( 0.5060366 0.0197528 0.0186235), wk = 0.0034483 k( 250) = ( 0.5072439 0.0299632 0.0282502), wk = 0.0034483 k( 251) = ( 0.5084513 0.0401737 0.0378769), wk = 0.0034483 k( 252) = ( 0.5096586 0.0503841 0.0475036), wk = 0.0034483 k( 253) = ( 0.5108659 0.0605945 0.0571303), wk = 0.0034483 k( 254) = ( 0.5120732 0.0708049 0.0667569), wk = 0.0034483 k( 255) = ( 0.5132805 0.0810154 0.0763836), wk = 0.0034483 k( 256) = ( 0.5144879 0.0912258 0.0860103), wk = 0.0034483 k( 257) = ( 0.5156952 0.1014362 0.0956370), wk = 0.0034483 k( 258) = ( 0.5169025 0.1116466 0.1052637), wk = 0.0034483 k( 259) = ( 0.5181098 0.1218570 0.1148903), wk = 0.0034483 k( 260) = ( 0.5193172 0.1320675 0.1245170), wk = 0.0034483 k( 261) = ( 0.5205245 0.1422779 0.1341437), wk = 0.0034483 k( 262) = ( 0.5217318 0.1524883 0.1437704), wk = 0.0034483 k( 263) = ( 0.5229391 0.1626987 0.1533971), wk = 0.0034483 k( 264) = ( 0.5241464 0.1729091 0.1630237), wk = 0.0034483 k( 265) = ( 0.5253538 0.1831196 0.1726504), wk = 0.0034483 k( 266) = ( 0.5265611 0.1933300 0.1822771), wk = 0.0034483 k( 267) = ( 0.5277684 0.2035404 0.1919038), wk = 0.0034483 k( 268) = ( 0.5289757 0.2137508 0.2015305), wk = 0.0034483 k( 269) = ( 0.5301830 0.2239613 0.2111571), wk = 0.0034483 k( 270) = ( 0.5313904 0.2341717 0.2207838), wk = 0.0034483 k( 271) = ( 0.5325977 0.2443821 0.2304105), wk = 0.0034483 k( 272) = ( 0.5338050 0.2545925 0.2400372), wk = 0.0034483 k( 273) = ( 0.5350123 0.2648029 0.2496639), wk = 0.0034483 k( 274) = ( 0.5362197 0.2750134 0.2592906), wk = 0.0034483 k( 275) = ( 0.5374270 0.2852238 0.2689172), wk = 0.0034483 k( 276) = ( 0.5386343 0.2954342 0.2785439), wk = 0.0034483 k( 277) = ( 0.5398416 0.3056446 0.2881706), wk = 0.0034483 k( 278) = ( 0.5410489 0.3158551 0.2977973), wk = 0.0034483 k( 279) = ( 0.5422563 0.3260655 0.3074240), wk = 0.0034483 k( 280) = ( 0.5434636 0.3362759 0.3170506), wk = 0.0034483 k( 281) = ( 0.5446709 0.3464863 0.3266773), wk = 0.0034483 k( 282) = ( 0.5458782 0.3566967 0.3363040), wk = 0.0034483 k( 283) = ( 0.5470856 0.3669072 0.3459307), wk = 0.0034483 k( 284) = ( 0.5482929 0.3771176 0.3555574), wk = 0.0034483 k( 285) = ( 0.5495002 0.3873280 0.3651840), wk = 0.0034483 k( 286) = ( 0.5507075 0.3975384 0.3748107), wk = 0.0034483 k( 287) = ( 0.5519148 0.4077488 0.3844374), wk = 0.0034483 k( 288) = ( 0.5531222 0.4179593 0.3940641), wk = 0.0034483 k( 289) = ( 0.5543295 0.4281697 0.4036908), wk = 0.0034483 k( 290) = ( 0.5555368 0.4383801 0.4133174), wk = 0.0034483 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 2) = ( 0.0138889 0.0000000 0.0000000), wk = 0.0034483 k( 3) = ( 0.0277778 0.0000000 0.0000000), wk = 0.0034483 k( 4) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0034483 k( 5) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0034483 k( 6) = ( 0.0694444 0.0000000 0.0000000), wk = 0.0034483 k( 7) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0034483 k( 8) = ( 0.0972222 0.0000000 0.0000000), wk = 0.0034483 k( 9) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0034483 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0034483 k( 11) = ( 0.1388889 0.0000000 0.0000000), wk = 0.0034483 k( 12) = ( 0.1527778 0.0000000 0.0000000), wk = 0.0034483 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0034483 k( 14) = ( 0.1805556 0.0000000 -0.0000000), wk = 0.0034483 k( 15) = ( 0.1944444 0.0000000 0.0000000), wk = 0.0034483 k( 16) = ( 0.2083333 0.0000000 -0.0000000), wk = 0.0034483 k( 17) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0034483 k( 18) = ( 0.2361111 0.0000000 -0.0000000), wk = 0.0034483 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0034483 k( 20) = ( 0.2638889 0.0000000 0.0000000), wk = 0.0034483 k( 21) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0034483 k( 22) = ( 0.2916667 0.0000000 -0.0000000), wk = 0.0034483 k( 23) = ( 0.3055556 0.0000000 0.0000000), wk = 0.0034483 k( 24) = ( 0.3194444 0.0000000 0.0000000), wk = 0.0034483 k( 25) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0034483 k( 26) = ( 0.3472222 0.0000000 0.0000000), wk = 0.0034483 k( 27) = ( 0.3611111 0.0000000 -0.0000000), wk = 0.0034483 k( 28) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0034483 k( 29) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0034483 k( 30) = ( 0.4027778 0.0000000 0.0000000), wk = 0.0034483 k( 31) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0034483 k( 32) = ( 0.4305556 0.0000000 -0.0000000), wk = 0.0034483 k( 33) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0034483 k( 34) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0034483 k( 35) = ( 0.4722222 0.0000000 -0.0000000), wk = 0.0034483 k( 36) = ( 0.4861111 0.0000000 0.0000000), wk = 0.0034483 k( 37) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034483 k( 38) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034483 k( 39) = ( 0.5000000 0.0096622 -0.0096622), wk = 0.0034483 k( 40) = ( 0.5000000 0.0193245 -0.0193245), wk = 0.0034483 k( 41) = ( 0.5000000 0.0289867 -0.0289867), wk = 0.0034483 k( 42) = ( 0.5000000 0.0386490 -0.0386490), wk = 0.0034483 k( 43) = ( 0.5000000 0.0483112 -0.0483112), wk = 0.0034483 k( 44) = ( 0.5000000 0.0579735 -0.0579735), wk = 0.0034483 k( 45) = ( 0.5000000 0.0676357 -0.0676357), wk = 0.0034483 k( 46) = ( 0.5000000 0.0772979 -0.0772979), wk = 0.0034483 k( 47) = ( 0.5000000 0.0869602 -0.0869602), wk = 0.0034483 k( 48) = ( 0.5000000 0.0966224 -0.0966224), wk = 0.0034483 k( 49) = ( 0.5000000 0.1062847 -0.1062847), wk = 0.0034483 k( 50) = ( 0.5000000 0.1159469 -0.1159469), wk = 0.0034483 k( 51) = ( 0.5000000 0.1256092 -0.1256092), wk = 0.0034483 k( 52) = ( 0.5000000 0.1352714 -0.1352714), wk = 0.0034483 k( 53) = ( 0.5000000 0.1449336 -0.1449336), wk = 0.0034483 k( 54) = ( 0.5000000 0.1545959 -0.1545959), wk = 0.0034483 k( 55) = ( 0.5000000 0.1642581 -0.1642581), wk = 0.0034483 k( 56) = ( 0.5000000 0.1739204 -0.1739204), wk = 0.0034483 k( 57) = ( 0.5000000 0.1835826 -0.1835826), wk = 0.0034483 k( 58) = ( 0.5000000 0.1932449 -0.1932449), wk = 0.0034483 k( 59) = ( 0.5000000 0.2029071 -0.2029071), wk = 0.0034483 k( 60) = ( 0.5000000 0.2125693 -0.2125693), wk = 0.0034483 k( 61) = ( 0.5000000 0.2222316 -0.2222316), wk = 0.0034483 k( 62) = ( 0.5000000 0.2318938 -0.2318938), wk = 0.0034483 k( 63) = ( 0.5000000 0.2415561 -0.2415561), wk = 0.0034483 k( 64) = ( 0.5000000 0.2512183 -0.2512183), wk = 0.0034483 k( 65) = ( 0.5000000 0.2608806 -0.2608806), wk = 0.0034483 k( 66) = ( 0.5000000 0.2705428 -0.2705428), wk = 0.0034483 k( 67) = ( 0.5000000 0.2802050 -0.2802050), wk = 0.0034483 k( 68) = ( 0.5000000 0.2898673 -0.2898673), wk = 0.0034483 k( 69) = ( 0.5000000 0.2995295 -0.2995295), wk = 0.0034483 k( 70) = ( 0.5000000 0.3091918 -0.3091918), wk = 0.0034483 k( 71) = ( 0.5000000 0.3188540 -0.3188540), wk = 0.0034483 k( 72) = ( 0.5000000 0.3285163 -0.3285163), wk = 0.0034483 k( 73) = ( 0.5000000 0.3381785 -0.3381785), wk = 0.0034483 k( 74) = ( 0.5000000 0.3478407 -0.3478407), wk = 0.0034483 k( 75) = ( 0.5000000 0.3575030 -0.3575030), wk = 0.0034483 k( 76) = ( 0.5000000 0.3671652 -0.3671652), wk = 0.0034483 k( 77) = ( 0.5000000 0.3768275 -0.3768275), wk = 0.0034483 k( 78) = ( 0.5000000 0.3864897 -0.3864897), wk = 0.0034483 k( 79) = ( 0.5000000 0.3961520 -0.3961520), wk = 0.0034483 k( 80) = ( 0.5000000 0.4058142 -0.4058142), wk = 0.0034483 k( 81) = ( 0.5000000 0.4154764 -0.4154765), wk = 0.0034483 k( 82) = ( 0.5000000 0.4251387 -0.4251387), wk = 0.0034483 k( 83) = ( 0.5000000 0.4348009 -0.4348009), wk = 0.0034483 k( 84) = ( 0.5000000 0.4444632 -0.4444632), wk = 0.0034483 k( 85) = ( 0.5555368 0.5000000 0.4444632), wk = 0.0034483 k( 86) = ( 0.5462807 0.5000000 0.4537193), wk = 0.0034483 k( 87) = ( 0.5370245 0.5000000 0.4629755), wk = 0.0034483 k( 88) = ( 0.5277684 0.5000000 0.4722316), wk = 0.0034483 k( 89) = ( 0.5185123 0.5000000 0.4814877), wk = 0.0034483 k( 90) = ( 0.5092561 0.5000000 0.4907439), wk = 0.0034483 k( 91) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034483 k( 92) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034483 k( 93) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0034483 k( 94) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0034483 k( 95) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0034483 k( 96) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0034483 k( 97) = ( 0.4568966 0.4568966 0.4568966), wk = 0.0034483 k( 98) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0034483 k( 99) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0034483 k( 100) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0034483 k( 101) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0034483 k( 102) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0034483 k( 103) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0034483 k( 104) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0034483 k( 105) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0034483 k( 106) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0034483 k( 107) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0034483 k( 108) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0034483 k( 109) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0034483 k( 110) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0034483 k( 111) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0034483 k( 112) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0034483 k( 113) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0034483 k( 114) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0034483 k( 115) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0034483 k( 116) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0034483 k( 117) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0034483 k( 118) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0034483 k( 119) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0034483 k( 120) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0034483 k( 121) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034483 k( 122) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0034483 k( 123) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0034483 k( 124) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0034483 k( 125) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0034483 k( 126) = ( 0.2068966 0.2068965 0.2068965), wk = 0.0034483 k( 127) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0034483 k( 128) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0034483 k( 129) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0034483 k( 130) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0034483 k( 131) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0034483 k( 132) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0034483 k( 133) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0034483 k( 134) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0034483 k( 135) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0034483 k( 136) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0034483 k( 137) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0034483 k( 138) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0034483 k( 139) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0034483 k( 140) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0034483 k( 141) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0034483 k( 142) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0034483 k( 143) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0034483 k( 144) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0034483 k( 145) = ( 0.0431035 0.0431034 0.0431035), wk = 0.0034483 k( 146) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0034483 k( 147) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0034483 k( 148) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0034483 k( 149) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0034483 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 152) = ( 0.0096374 0.0000000 -0.0096374), wk = 0.0034483 k( 153) = ( 0.0192748 0.0000000 -0.0192748), wk = 0.0034483 k( 154) = ( 0.0289121 0.0000000 -0.0289121), wk = 0.0034483 k( 155) = ( 0.0385495 0.0000000 -0.0385495), wk = 0.0034483 k( 156) = ( 0.0481869 0.0000000 -0.0481869), wk = 0.0034483 k( 157) = ( 0.0578243 0.0000000 -0.0578243), wk = 0.0034483 k( 158) = ( 0.0674617 0.0000000 -0.0674617), wk = 0.0034483 k( 159) = ( 0.0770990 0.0000000 -0.0770990), wk = 0.0034483 k( 160) = ( 0.0867364 0.0000000 -0.0867364), wk = 0.0034483 k( 161) = ( 0.0963738 0.0000000 -0.0963738), wk = 0.0034483 k( 162) = ( 0.1060112 0.0000000 -0.1060112), wk = 0.0034483 k( 163) = ( 0.1156486 0.0000000 -0.1156486), wk = 0.0034483 k( 164) = ( 0.1252859 0.0000000 -0.1252859), wk = 0.0034483 k( 165) = ( 0.1349233 0.0000000 -0.1349233), wk = 0.0034483 k( 166) = ( 0.1445607 0.0000000 -0.1445607), wk = 0.0034483 k( 167) = ( 0.1541981 0.0000000 -0.1541981), wk = 0.0034483 k( 168) = ( 0.1638354 0.0000000 -0.1638354), wk = 0.0034483 k( 169) = ( 0.1734728 0.0000000 -0.1734728), wk = 0.0034483 k( 170) = ( 0.1831102 0.0000000 -0.1831102), wk = 0.0034483 k( 171) = ( 0.1927476 0.0000000 -0.1927476), wk = 0.0034483 k( 172) = ( 0.2023850 0.0000000 -0.2023850), wk = 0.0034483 k( 173) = ( 0.2120223 0.0000000 -0.2120223), wk = 0.0034483 k( 174) = ( 0.2216597 0.0000000 -0.2216597), wk = 0.0034483 k( 175) = ( 0.2312971 0.0000000 -0.2312971), wk = 0.0034483 k( 176) = ( 0.2409345 0.0000000 -0.2409345), wk = 0.0034483 k( 177) = ( 0.2505719 0.0000000 -0.2505719), wk = 0.0034483 k( 178) = ( 0.2602092 0.0000000 -0.2602092), wk = 0.0034483 k( 179) = ( 0.2698466 0.0000000 -0.2698466), wk = 0.0034483 k( 180) = ( 0.2794840 0.0000000 -0.2794840), wk = 0.0034483 k( 181) = ( 0.2891214 0.0000000 -0.2891214), wk = 0.0034483 k( 182) = ( 0.2987588 0.0000000 -0.2987588), wk = 0.0034483 k( 183) = ( 0.3083961 0.0000000 -0.3083961), wk = 0.0034483 k( 184) = ( 0.3180335 0.0000000 -0.3180335), wk = 0.0034483 k( 185) = ( 0.3276709 0.0000000 -0.3276709), wk = 0.0034483 k( 186) = ( 0.3373083 0.0000000 -0.3373083), wk = 0.0034483 k( 187) = ( 0.3469457 0.0000000 -0.3469457), wk = 0.0034483 k( 188) = ( 0.3565830 0.0000000 -0.3565830), wk = 0.0034483 k( 189) = ( 0.3662204 0.0000000 -0.3662204), wk = 0.0034483 k( 190) = ( 0.3758578 0.0000000 -0.3758578), wk = 0.0034483 k( 191) = ( 0.3854952 0.0000000 -0.3854952), wk = 0.0034483 k( 192) = ( 0.3951326 0.0000000 -0.3951326), wk = 0.0034483 k( 193) = ( 0.4047699 0.0000000 -0.4047699), wk = 0.0034483 k( 194) = ( 0.4144073 0.0000000 -0.4144073), wk = 0.0034483 k( 195) = ( 0.4240447 0.0000000 -0.4240447), wk = 0.0034483 k( 196) = ( 0.4336821 0.0000000 -0.4336821), wk = 0.0034483 k( 197) = ( 0.4433195 0.0000000 -0.4433194), wk = 0.0034483 k( 198) = ( 0.4529568 0.0000000 -0.4529568), wk = 0.0034483 k( 199) = ( 0.4625942 0.0000000 -0.4625942), wk = 0.0034483 k( 200) = ( 0.4722316 0.0000000 -0.4722316), wk = 0.0034483 k( 201) = ( 0.5277684 0.4722316 -0.0000000), wk = 0.0034483 k( 202) = ( 0.5185123 0.4814877 -0.0000000), wk = 0.0034483 k( 203) = ( 0.5092561 0.4907439 -0.0000000), wk = 0.0034483 k( 204) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034483 k( 205) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034483 k( 206) = ( 0.5008678 0.5008678 0.0138895), wk = 0.0034483 k( 207) = ( 0.5017355 0.5017355 0.0277789), wk = 0.0034483 k( 208) = ( 0.5026033 0.5026033 0.0416684), wk = 0.0034483 k( 209) = ( 0.5034711 0.5034711 0.0555579), wk = 0.0034483 k( 210) = ( 0.5043388 0.5043388 0.0694474), wk = 0.0034483 k( 211) = ( 0.5052066 0.5052066 0.0833369), wk = 0.0034483 k( 212) = ( 0.5060743 0.5060743 0.0972263), wk = 0.0034483 k( 213) = ( 0.5069421 0.5069421 0.1111158), wk = 0.0034483 k( 214) = ( 0.5078099 0.5078099 0.1250053), wk = 0.0034483 k( 215) = ( 0.5086776 0.5086776 0.1388947), wk = 0.0034483 k( 216) = ( 0.5095454 0.5095454 0.1527842), wk = 0.0034483 k( 217) = ( 0.5104131 0.5104131 0.1666737), wk = 0.0034483 k( 218) = ( 0.5112809 0.5112809 0.1805632), wk = 0.0034483 k( 219) = ( 0.5121487 0.5121487 0.1944526), wk = 0.0034483 k( 220) = ( 0.5130164 0.5130164 0.2083421), wk = 0.0034483 k( 221) = ( 0.5138842 0.5138842 0.2222316), wk = 0.0034483 k( 222) = ( 0.5147520 0.5147520 0.2361211), wk = 0.0034483 k( 223) = ( 0.5156197 0.5156197 0.2500105), wk = 0.0034483 k( 224) = ( 0.5164875 0.5164875 0.2639000), wk = 0.0034483 k( 225) = ( 0.5173553 0.5173553 0.2777895), wk = 0.0034483 k( 226) = ( 0.5182230 0.5182230 0.2916790), wk = 0.0034483 k( 227) = ( 0.5190908 0.5190908 0.3055684), wk = 0.0034483 k( 228) = ( 0.5199585 0.5199585 0.3194579), wk = 0.0034483 k( 229) = ( 0.5208263 0.5208263 0.3333474), wk = 0.0034483 k( 230) = ( 0.5216941 0.5216941 0.3472369), wk = 0.0034483 k( 231) = ( 0.5225618 0.5225618 0.3611263), wk = 0.0034483 k( 232) = ( 0.5234296 0.5234296 0.3750158), wk = 0.0034483 k( 233) = ( 0.5242974 0.5242974 0.3889053), wk = 0.0034483 k( 234) = ( 0.5251651 0.5251651 0.4027948), wk = 0.0034483 k( 235) = ( 0.5260329 0.5260329 0.4166842), wk = 0.0034483 k( 236) = ( 0.5269006 0.5269006 0.4305737), wk = 0.0034483 k( 237) = ( 0.5277684 0.5277684 0.4444632), wk = 0.0034483 k( 238) = ( 0.5277684 0.5277684 0.4444632), wk = 0.0034483 k( 239) = ( 0.5222147 0.5222147 0.4555706), wk = 0.0034483 k( 240) = ( 0.5166610 0.5166610 0.4666779), wk = 0.0034483 k( 241) = ( 0.5111074 0.5111074 0.4777853), wk = 0.0034483 k( 242) = ( 0.5055537 0.5055537 0.4888926), wk = 0.0034483 k( 243) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034483 k( 244) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034483 k( 245) = ( 0.5012073 0.0102659 0.0102659), wk = 0.0034483 k( 246) = ( 0.5024146 0.0205318 0.0205318), wk = 0.0034483 k( 247) = ( 0.5036220 0.0307977 0.0307977), wk = 0.0034483 k( 248) = ( 0.5048293 0.0410636 0.0410636), wk = 0.0034483 k( 249) = ( 0.5060366 0.0513295 0.0513295), wk = 0.0034483 k( 250) = ( 0.5072439 0.0615954 0.0615954), wk = 0.0034483 k( 251) = ( 0.5084513 0.0718613 0.0718613), wk = 0.0034483 k( 252) = ( 0.5096586 0.0821272 0.0821272), wk = 0.0034483 k( 253) = ( 0.5108659 0.0923931 0.0923931), wk = 0.0034483 k( 254) = ( 0.5120732 0.1026590 0.1026590), wk = 0.0034483 k( 255) = ( 0.5132805 0.1129249 0.1129249), wk = 0.0034483 k( 256) = ( 0.5144879 0.1231908 0.1231908), wk = 0.0034483 k( 257) = ( 0.5156952 0.1334567 0.1334568), wk = 0.0034483 k( 258) = ( 0.5169025 0.1437227 0.1437227), wk = 0.0034483 k( 259) = ( 0.5181098 0.1539886 0.1539886), wk = 0.0034483 k( 260) = ( 0.5193172 0.1642545 0.1642545), wk = 0.0034483 k( 261) = ( 0.5205245 0.1745204 0.1745204), wk = 0.0034483 k( 262) = ( 0.5217318 0.1847863 0.1847863), wk = 0.0034483 k( 263) = ( 0.5229391 0.1950522 0.1950522), wk = 0.0034483 k( 264) = ( 0.5241464 0.2053181 0.2053181), wk = 0.0034483 k( 265) = ( 0.5253538 0.2155840 0.2155840), wk = 0.0034483 k( 266) = ( 0.5265611 0.2258499 0.2258499), wk = 0.0034483 k( 267) = ( 0.5277684 0.2361158 0.2361158), wk = 0.0034483 k( 268) = ( 0.5289757 0.2463817 0.2463817), wk = 0.0034483 k( 269) = ( 0.5301830 0.2566476 0.2566476), wk = 0.0034483 k( 270) = ( 0.5313904 0.2669135 0.2669135), wk = 0.0034483 k( 271) = ( 0.5325977 0.2771794 0.2771794), wk = 0.0034483 k( 272) = ( 0.5338050 0.2874453 0.2874453), wk = 0.0034483 k( 273) = ( 0.5350123 0.2977112 0.2977112), wk = 0.0034483 k( 274) = ( 0.5362197 0.3079771 0.3079771), wk = 0.0034483 k( 275) = ( 0.5374270 0.3182430 0.3182430), wk = 0.0034483 k( 276) = ( 0.5386343 0.3285089 0.3285089), wk = 0.0034483 k( 277) = ( 0.5398416 0.3387748 0.3387748), wk = 0.0034483 k( 278) = ( 0.5410489 0.3490407 0.3490407), wk = 0.0034483 k( 279) = ( 0.5422563 0.3593067 0.3593066), wk = 0.0034483 k( 280) = ( 0.5434636 0.3695725 0.3695725), wk = 0.0034483 k( 281) = ( 0.5446709 0.3798384 0.3798385), wk = 0.0034483 k( 282) = ( 0.5458782 0.3901044 0.3901044), wk = 0.0034483 k( 283) = ( 0.5470856 0.4003703 0.4003703), wk = 0.0034483 k( 284) = ( 0.5482929 0.4106362 0.4106362), wk = 0.0034483 k( 285) = ( 0.5495002 0.4209021 0.4209021), wk = 0.0034483 k( 286) = ( 0.5507075 0.4311680 0.4311680), wk = 0.0034483 k( 287) = ( 0.5519148 0.4414339 0.4414339), wk = 0.0034483 k( 288) = ( 0.5531222 0.4516998 0.4516998), wk = 0.0034483 k( 289) = ( 0.5543295 0.4619657 0.4619657), wk = 0.0034483 k( 290) = ( 0.5555368 0.4722316 0.4722316), wk = 0.0034483 Dense grid: 58037 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 25625 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 136, 42) NL pseudopotentials 0.11 Mb ( 68, 110) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1210) G-vector shells 0.01 Mb ( 1044) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 136, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.14 Mb ( 110, 2, 42) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./RbClO3.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 42.6 secs Computing kpt #: 2 total cpu time spent up to now is 44.3 secs Computing kpt #: 3 total cpu time spent up to now is 45.9 secs Computing kpt #: 4 total cpu time spent up to now is 47.4 secs Computing kpt #: 5 total cpu time spent up to now is 48.8 secs Computing kpt #: 6 total cpu time spent up to now is 50.3 secs Computing kpt #: 7 total cpu time spent up to now is 51.9 secs Computing kpt #: 8 total cpu time spent up to now is 53.3 secs Computing kpt #: 9 total cpu time spent up to now is 54.7 secs Computing kpt #: 10 total cpu time spent up to now is 56.2 secs Computing kpt #: 11 total cpu time spent up to now is 57.8 secs Computing kpt #: 12 total cpu time spent up to now is 59.3 secs Computing kpt #: 13 total cpu time spent up to now is 60.8 secs Computing kpt #: 14 total cpu time spent up to now is 62.3 secs Computing kpt #: 15 total cpu time spent up to now is 63.8 secs Computing kpt #: 16 total cpu time spent up to now is 65.1 secs Computing kpt #: 17 total cpu time spent up to now is 66.5 secs Computing kpt #: 18 total cpu time spent up to now is 67.9 secs Computing kpt #: 19 total cpu time spent up to now is 69.3 secs Computing kpt #: 20 total cpu time spent up to now is 70.6 secs Computing kpt #: 21 total cpu time spent up to now is 71.9 secs Computing kpt #: 22 total cpu time spent up to now is 73.2 secs Computing kpt #: 23 total cpu time spent up to now is 74.6 secs Computing kpt #: 24 total cpu time spent up to now is 75.9 secs Computing kpt #: 25 total cpu time spent up to now is 77.3 secs Computing kpt #: 26 total cpu time spent up to now is 78.5 secs Computing kpt #: 27 total cpu time spent up to now is 79.9 secs Computing kpt #: 28 total cpu time spent up to now is 81.1 secs Computing kpt #: 29 total cpu time spent up to now is 82.3 secs Computing kpt #: 30 total cpu time spent up to now is 83.5 secs Computing kpt #: 31 total cpu time spent up to now is 84.7 secs Computing kpt #: 32 total cpu time spent up to now is 86.0 secs Computing kpt #: 33 total cpu time spent up to now is 87.3 secs Computing kpt #: 34 total cpu time spent up to now is 88.5 secs Computing kpt #: 35 total cpu time spent up to now is 89.8 secs Computing kpt #: 36 total cpu time spent up to now is 91.0 secs Computing kpt #: 37 total cpu time spent up to now is 92.2 secs Computing kpt #: 38 total cpu time spent up to now is 93.3 secs Computing kpt #: 39 total cpu time spent up to now is 94.6 secs Computing kpt #: 40 total cpu time spent up to now is 95.8 secs Computing kpt #: 41 total cpu time spent up to now is 97.0 secs Computing kpt #: 42 total cpu time spent up to now is 98.5 secs Computing kpt #: 43 total cpu time spent up to now is 99.8 secs Computing kpt #: 44 total cpu time spent up to now is 101.2 secs Computing kpt #: 45 total cpu time spent up to now is 102.6 secs Computing kpt #: 46 total cpu time spent up to now is 104.0 secs Computing kpt #: 47 total cpu time spent up to now is 105.3 secs Computing kpt #: 48 total cpu time spent up to now is 106.7 secs Computing kpt #: 49 total cpu time spent up to now is 108.0 secs Computing kpt #: 50 total cpu time spent up to now is 109.2 secs Computing kpt #: 51 total cpu time spent up to now is 110.5 secs Computing kpt #: 52 total cpu time spent up to now is 111.7 secs Computing kpt #: 53 total cpu time spent up to now is 112.9 secs Computing kpt #: 54 total cpu time spent up to now is 114.1 secs Computing kpt #: 55 total cpu time spent up to now is 115.3 secs Computing kpt #: 56 total cpu time spent up to now is 116.6 secs Computing kpt #: 57 total cpu time spent up to now is 118.0 secs Computing kpt #: 58 total cpu time spent up to now is 119.2 secs Computing kpt #: 59 total cpu time spent up to now is 120.5 secs Computing kpt #: 60 total cpu time spent up to now is 121.8 secs Computing kpt #: 61 total cpu time spent up to now is 123.1 secs Computing kpt #: 62 total cpu time spent up to now is 124.5 secs Computing kpt #: 63 total cpu time spent up to now is 125.9 secs Computing kpt #: 64 total cpu time spent up to now is 127.2 secs Computing kpt #: 65 total cpu time spent up to now is 128.6 secs Computing kpt #: 66 total cpu time spent up to now is 130.1 secs Computing kpt #: 67 total cpu time spent up to now is 131.5 secs Computing kpt #: 68 total cpu time spent up to now is 132.8 secs Computing kpt #: 69 total cpu time spent up to now is 134.2 secs Computing kpt #: 70 total cpu time spent up to now is 135.7 secs Computing kpt #: 71 total cpu time spent up to now is 137.3 secs Computing kpt #: 72 total cpu time spent up to now is 138.8 secs Computing kpt #: 73 total cpu time spent up to now is 140.4 secs Computing kpt #: 74 total cpu time spent up to now is 142.2 secs Computing kpt #: 75 total cpu time spent up to now is 144.0 secs Computing kpt #: 76 total cpu time spent up to now is 145.8 secs Computing kpt #: 77 total cpu time spent up to now is 147.8 secs Computing kpt #: 78 total cpu time spent up to now is 149.7 secs Computing kpt #: 79 total cpu time spent up to now is 151.7 secs Computing kpt #: 80 total cpu time spent up to now is 153.9 secs Computing kpt #: 81 total cpu time spent up to now is 156.2 secs Computing kpt #: 82 total cpu time spent up to now is 158.5 secs Computing kpt #: 83 total cpu time spent up to now is 160.9 secs Computing kpt #: 84 total cpu time spent up to now is 163.2 secs Computing kpt #: 85 total cpu time spent up to now is 165.5 secs Computing kpt #: 86 total cpu time spent up to now is 167.8 secs Computing kpt #: 87 total cpu time spent up to now is 170.1 secs Computing kpt #: 88 total cpu time spent up to now is 172.5 secs Computing kpt #: 89 total cpu time spent up to now is 174.8 secs Computing kpt #: 90 total cpu time spent up to now is 177.3 secs Computing kpt #: 91 total cpu time spent up to now is 179.5 secs Computing kpt #: 92 total cpu time spent up to now is 181.7 secs Computing kpt #: 93 total cpu time spent up to now is 183.9 secs Computing kpt #: 94 total cpu time spent up to now is 186.1 secs Computing kpt #: 95 total cpu time spent up to now is 188.9 secs Computing kpt #: 96 total cpu time spent up to now is 192.1 secs Computing kpt #: 97 total cpu time spent up to now is 194.8 secs Computing kpt #: 98 total cpu time spent up to now is 197.2 secs Computing kpt #: 99 total cpu time spent up to now is 199.2 secs Computing kpt #: 100 total cpu time spent up to now is 201.1 secs Computing kpt #: 101 total cpu time spent up to now is 202.9 secs Computing kpt #: 102 total cpu time spent up to now is 204.5 secs Computing kpt #: 103 total cpu time spent up to now is 206.1 secs Computing kpt #: 104 total cpu time spent up to now is 207.7 secs Computing kpt #: 105 total cpu time spent up to now is 209.1 secs Computing kpt #: 106 total cpu time spent up to now is 210.5 secs Computing kpt #: 107 total cpu time spent up to now is 211.9 secs Computing kpt #: 108 total cpu time spent up to now is 213.3 secs Computing kpt #: 109 total cpu time spent up to now is 214.6 secs Computing kpt #: 110 total cpu time spent up to now is 215.9 secs Computing kpt #: 111 total cpu time spent up to now is 217.0 secs Computing kpt #: 112 total cpu time spent up to now is 218.2 secs Computing kpt #: 113 total cpu time spent up to now is 219.5 secs Computing kpt #: 114 total cpu time spent up to now is 220.7 secs Computing kpt #: 115 total cpu time spent up to now is 221.9 secs Computing kpt #: 116 total cpu time spent up to now is 223.1 secs Computing kpt #: 117 total cpu time spent up to now is 224.3 secs Computing kpt #: 118 total cpu time spent up to now is 225.5 secs Computing kpt #: 119 total cpu time spent up to now is 226.7 secs Computing kpt #: 120 total cpu time spent up to now is 227.8 secs Computing kpt #: 121 total cpu time spent up to now is 229.0 secs Computing kpt #: 122 total cpu time spent up to now is 230.2 secs Computing kpt #: 123 total cpu time spent up to now is 231.4 secs Computing kpt #: 124 total cpu time spent up to now is 232.6 secs Computing kpt #: 125 total cpu time spent up to now is 233.8 secs Computing kpt #: 126 total cpu time spent up to now is 235.0 secs Computing kpt #: 127 total cpu time spent up to now is 236.2 secs Computing kpt #: 128 total cpu time spent up to now is 237.4 secs Computing kpt #: 129 total cpu time spent up to now is 238.7 secs Computing kpt #: 130 total cpu time spent up to now is 239.9 secs Computing kpt #: 131 total cpu time spent up to now is 241.2 secs Computing kpt #: 132 total cpu time spent up to now is 242.5 secs Computing kpt #: 133 total cpu time spent up to now is 243.8 secs Computing kpt #: 134 total cpu time spent up to now is 245.0 secs Computing kpt #: 135 total cpu time spent up to now is 246.3 secs Computing kpt #: 136 total cpu time spent up to now is 247.6 secs Computing kpt #: 137 total cpu time spent up to now is 249.1 secs Computing kpt #: 138 total cpu time spent up to now is 250.6 secs Computing kpt #: 139 total cpu time spent up to now is 252.1 secs Computing kpt #: 140 total cpu time spent up to now is 253.6 secs Computing kpt #: 141 total cpu time spent up to now is 255.1 secs Computing kpt #: 142 total cpu time spent up to now is 256.7 secs Computing kpt #: 143 total cpu time spent up to now is 258.2 secs Computing kpt #: 144 total cpu time spent up to now is 259.6 secs Computing kpt #: 145 total cpu time spent up to now is 261.3 secs Computing kpt #: 146 total cpu time spent up to now is 262.8 secs Computing kpt #: 147 total cpu time spent up to now is 264.3 secs Computing kpt #: 148 total cpu time spent up to now is 265.8 secs Computing kpt #: 149 total cpu time spent up to now is 267.4 secs Computing kpt #: 150 total cpu time spent up to now is 268.9 secs Computing kpt #: 151 total cpu time spent up to now is 270.4 secs Computing kpt #: 152 total cpu time spent up to now is 271.9 secs Computing kpt #: 153 total cpu time spent up to now is 273.5 secs Computing kpt #: 154 total cpu time spent up to now is 275.0 secs Computing kpt #: 155 total cpu time spent up to now is 276.4 secs Computing kpt #: 156 total cpu time spent up to now is 278.2 secs Computing kpt #: 157 total cpu time spent up to now is 279.6 secs Computing kpt #: 158 total cpu time spent up to now is 281.0 secs Computing kpt #: 159 total cpu time spent up to now is 282.4 secs Computing kpt #: 160 total cpu time spent up to now is 283.9 secs Computing kpt #: 161 total cpu time spent up to now is 285.3 secs Computing kpt #: 162 total cpu time spent up to now is 286.7 secs Computing kpt #: 163 total cpu time spent up to now is 288.0 secs Computing kpt #: 164 total cpu time spent up to now is 289.4 secs Computing kpt #: 165 total cpu time spent up to now is 290.9 secs Computing kpt #: 166 total cpu time spent up to now is 292.3 secs Computing kpt #: 167 total cpu time spent up to now is 293.6 secs Computing kpt #: 168 total cpu time spent up to now is 294.9 secs Computing kpt #: 169 total cpu time spent up to now is 296.2 secs Computing kpt #: 170 total cpu time spent up to now is 297.6 secs Computing kpt #: 171 total cpu time spent up to now is 298.9 secs Computing kpt #: 172 total cpu time spent up to now is 300.2 secs Computing kpt #: 173 total cpu time spent up to now is 301.5 secs Computing kpt #: 174 total cpu time spent up to now is 302.9 secs Computing kpt #: 175 total cpu time spent up to now is 304.2 secs Computing kpt #: 176 total cpu time spent up to now is 305.5 secs Computing kpt #: 177 total cpu time spent up to now is 306.8 secs Computing kpt #: 178 total cpu time spent up to now is 308.1 secs Computing kpt #: 179 total cpu time spent up to now is 309.4 secs Computing kpt #: 180 total cpu time spent up to now is 310.7 secs Computing kpt #: 181 total cpu time spent up to now is 312.0 secs Computing kpt #: 182 total cpu time spent up to now is 313.2 secs Computing kpt #: 183 total cpu time spent up to now is 314.4 secs Computing kpt #: 184 total cpu time spent up to now is 315.8 secs Computing kpt #: 185 total cpu time spent up to now is 317.0 secs Computing kpt #: 186 total cpu time spent up to now is 318.3 secs Computing kpt #: 187 total cpu time spent up to now is 319.5 secs Computing kpt #: 188 total cpu time spent up to now is 321.0 secs Computing kpt #: 189 total cpu time spent up to now is 322.4 secs Computing kpt #: 190 total cpu time spent up to now is 323.9 secs Computing kpt #: 191 total cpu time spent up to now is 325.3 secs Computing kpt #: 192 total cpu time spent up to now is 326.8 secs Computing kpt #: 193 total cpu time spent up to now is 328.2 secs Computing kpt #: 194 total cpu time spent up to now is 329.7 secs Computing kpt #: 195 total cpu time spent up to now is 331.2 secs Computing kpt #: 196 total cpu time spent up to now is 332.7 secs Computing kpt #: 197 total cpu time spent up to now is 334.2 secs Computing kpt #: 198 total cpu time spent up to now is 335.7 secs Computing kpt #: 199 total cpu time spent up to now is 337.1 secs Computing kpt #: 200 total cpu time spent up to now is 338.6 secs Computing kpt #: 201 total cpu time spent up to now is 340.1 secs Computing kpt #: 202 total cpu time spent up to now is 341.5 secs Computing kpt #: 203 total cpu time spent up to now is 342.9 secs Computing kpt #: 204 total cpu time spent up to now is 344.3 secs Computing kpt #: 205 total cpu time spent up to now is 345.8 secs Computing kpt #: 206 total cpu time spent up to now is 347.2 secs Computing kpt #: 207 total cpu time spent up to now is 348.6 secs Computing kpt #: 208 total cpu time spent up to now is 350.1 secs Computing kpt #: 209 total cpu time spent up to now is 351.6 secs Computing kpt #: 210 total cpu time spent up to now is 353.1 secs Computing kpt #: 211 total cpu time spent up to now is 354.6 secs Computing kpt #: 212 total cpu time spent up to now is 356.1 secs Computing kpt #: 213 total cpu time spent up to now is 357.6 secs Computing kpt #: 214 total cpu time spent up to now is 359.1 secs Computing kpt #: 215 total cpu time spent up to now is 360.7 secs Computing kpt #: 216 total cpu time spent up to now is 362.2 secs Computing kpt #: 217 total cpu time spent up to now is 364.3 secs Computing kpt #: 218 total cpu time spent up to now is 366.0 secs Computing kpt #: 219 total cpu time spent up to now is 367.7 secs Computing kpt #: 220 total cpu time spent up to now is 369.4 secs Computing kpt #: 221 total cpu time spent up to now is 371.1 secs Computing kpt #: 222 total cpu time spent up to now is 372.9 secs Computing kpt #: 223 total cpu time spent up to now is 375.1 secs Computing kpt #: 224 total cpu time spent up to now is 377.1 secs Computing kpt #: 225 total cpu time spent up to now is 379.2 secs Computing kpt #: 226 total cpu time spent up to now is 381.4 secs Computing kpt #: 227 total cpu time spent up to now is 383.6 secs Computing kpt #: 228 total cpu time spent up to now is 385.9 secs Computing kpt #: 229 total cpu time spent up to now is 388.1 secs Computing kpt #: 230 total cpu time spent up to now is 390.6 secs Computing kpt #: 231 total cpu time spent up to now is 393.2 secs Computing kpt #: 232 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 395.8 secs Computing kpt #: 233 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 398.4 secs Computing kpt #: 234 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 401.0 secs Computing kpt #: 235 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 403.6 secs Computing kpt #: 236 total cpu time spent up to now is 406.0 secs Computing kpt #: 237 total cpu time spent up to now is 408.2 secs Computing kpt #: 238 total cpu time spent up to now is 410.4 secs Computing kpt #: 239 total cpu time spent up to now is 412.6 secs Computing kpt #: 240 total cpu time spent up to now is 414.6 secs Computing kpt #: 241 total cpu time spent up to now is 416.9 secs Computing kpt #: 242 total cpu time spent up to now is 419.1 secs Computing kpt #: 243 total cpu time spent up to now is 421.3 secs Computing kpt #: 244 total cpu time spent up to now is 422.5 secs Computing kpt #: 245 total cpu time spent up to now is 423.7 secs Computing kpt #: 246 total cpu time spent up to now is 424.8 secs Computing kpt #: 247 total cpu time spent up to now is 426.0 secs Computing kpt #: 248 total cpu time spent up to now is 427.2 secs Computing kpt #: 249 total cpu time spent up to now is 428.3 secs Computing kpt #: 250 total cpu time spent up to now is 429.6 secs Computing kpt #: 251 total cpu time spent up to now is 430.7 secs Computing kpt #: 252 total cpu time spent up to now is 431.9 secs Computing kpt #: 253 total cpu time spent up to now is 433.0 secs Computing kpt #: 254 total cpu time spent up to now is 434.3 secs Computing kpt #: 255 total cpu time spent up to now is 435.5 secs Computing kpt #: 256 total cpu time spent up to now is 436.7 secs Computing kpt #: 257 total cpu time spent up to now is 437.9 secs Computing kpt #: 258 total cpu time spent up to now is 439.1 secs Computing kpt #: 259 total cpu time spent up to now is 440.3 secs Computing kpt #: 260 total cpu time spent up to now is 441.5 secs Computing kpt #: 261 total cpu time spent up to now is 442.8 secs Computing kpt #: 262 total cpu time spent up to now is 444.1 secs Computing kpt #: 263 total cpu time spent up to now is 445.3 secs Computing kpt #: 264 total cpu time spent up to now is 446.7 secs Computing kpt #: 265 total cpu time spent up to now is 448.2 secs Computing kpt #: 266 total cpu time spent up to now is 449.5 secs Computing kpt #: 267 total cpu time spent up to now is 450.8 secs Computing kpt #: 268 total cpu time spent up to now is 452.3 secs Computing kpt #: 269 total cpu time spent up to now is 453.8 secs Computing kpt #: 270 total cpu time spent up to now is 455.3 secs Computing kpt #: 271 total cpu time spent up to now is 456.8 secs Computing kpt #: 272 total cpu time spent up to now is 458.5 secs Computing kpt #: 273 total cpu time spent up to now is 460.2 secs Computing kpt #: 274 total cpu time spent up to now is 461.8 secs Computing kpt #: 275 total cpu time spent up to now is 463.7 secs Computing kpt #: 276 total cpu time spent up to now is 465.5 secs Computing kpt #: 277 total cpu time spent up to now is 467.4 secs Computing kpt #: 278 total cpu time spent up to now is 469.3 secs Computing kpt #: 279 total cpu time spent up to now is 471.3 secs Computing kpt #: 280 total cpu time spent up to now is 473.4 secs Computing kpt #: 281 total cpu time spent up to now is 475.5 secs Computing kpt #: 282 total cpu time spent up to now is 477.8 secs Computing kpt #: 283 total cpu time spent up to now is 479.9 secs Computing kpt #: 284 total cpu time spent up to now is 482.1 secs Computing kpt #: 285 total cpu time spent up to now is 484.6 secs Computing kpt #: 286 total cpu time spent up to now is 487.0 secs Computing kpt #: 287 total cpu time spent up to now is 490.1 secs Computing kpt #: 288 total cpu time spent up to now is 492.6 secs Computing kpt #: 289 total cpu time spent up to now is 495.1 secs Computing kpt #: 290 total cpu time spent up to now is 497.3 secs ethr = 2.94E-11, avg # of iterations = 53.5 total cpu time spent up to now is 497.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3233 PWs) bands (ev): -21.5723 -21.5723 -21.0339 -21.0339 -16.1621 -16.1621 -16.1440 -16.1440 -7.1783 -7.1783 -5.7911 -5.7911 -4.9780 -4.9780 -4.9295 -4.9295 -3.9306 -3.9306 -3.6755 -3.6755 -3.6438 -3.6438 0.5910 0.5910 0.6022 0.6022 1.5996 1.5996 1.6228 1.6228 2.5703 2.5703 2.5748 2.5748 9.2212 9.2212 10.4896 10.4896 10.5315 10.5315 11.0415 11.0415 k = 0.0139-0.0009-0.0008 ( 3233 PWs) bands (ev): -21.5721 -21.5721 -21.0340 -21.0340 -16.1622 -16.1621 -16.1441 -16.1441 -7.1790 -7.1786 -5.7931 -5.7890 -4.9833 -4.9735 -4.9292 -4.9291 -3.9349 -3.9261 -3.6765 -3.6732 -3.6432 -3.6432 0.5904 0.5909 0.6018 0.6018 1.5991 1.5994 1.6223 1.6224 2.5702 2.5715 2.5747 2.5749 9.2228 9.2235 10.4878 10.4886 10.5301 10.5303 11.0429 11.0430 k = 0.0278-0.0017-0.0016 ( 3237 PWs) bands (ev): -21.5717 -21.5717 -21.0343 -21.0343 -16.1624 -16.1623 -16.1442 -16.1442 -7.1807 -7.1800 -5.7952 -5.7870 -4.9892 -4.9700 -4.9284 -4.9280 -3.9390 -3.9214 -3.6764 -3.6701 -3.6415 -3.6410 0.5890 0.5900 0.6007 0.6008 1.5978 1.5983 1.6210 1.6211 2.5713 2.5733 2.5751 2.5753 9.2284 9.2297 10.4831 10.4847 10.5263 10.5267 11.0463 11.0467 k = 0.0417-0.0026-0.0025 ( 3229 PWs) bands (ev): -21.5710 -21.5710 -21.0347 -21.0347 -16.1627 -16.1626 -16.1445 -16.1445 -7.1835 -7.1823 -5.7972 -5.7850 -4.9956 -4.9677 -4.9272 -4.9260 -3.9427 -3.9167 -3.6752 -3.6669 -3.6383 -3.6368 0.5868 0.5884 0.5990 0.5991 1.5956 1.5965 1.6190 1.6190 2.5726 2.5733 2.5762 2.5787 9.2378 9.2398 10.4749 10.4773 10.5210 10.5217 11.0519 11.0525 k = 0.0556-0.0035-0.0033 ( 3226 PWs) bands (ev): -21.5701 -21.5701 -21.0353 -21.0353 -16.1631 -16.1630 -16.1449 -16.1449 -7.1872 -7.1857 -5.7992 -5.7830 -5.0023 -4.9663 -4.9259 -4.9232 -3.9460 -3.9120 -3.6733 -3.6640 -3.6334 -3.6300 0.5838 0.5860 0.5966 0.5969 1.5926 1.5938 1.6164 1.6164 2.5728 2.5728 2.5795 2.5838 9.2510 9.2537 10.4625 10.4654 10.5154 10.5163 11.0596 11.0604 k = 0.0694-0.0043-0.0041 ( 3218 PWs) bands (ev): -21.5689 -21.5688 -21.0360 -21.0360 -16.1638 -16.1636 -16.1453 -16.1453 -7.1919 -7.1901 -5.8012 -5.7810 -5.0092 -4.9659 -4.9243 -4.9198 -3.9489 -3.9074 -3.6711 -3.6619 -3.6264 -3.6205 0.5799 0.5828 0.5936 0.5941 1.5888 1.5902 1.6133 1.6134 2.5720 2.5723 2.5844 2.5900 9.2680 9.2713 10.4459 10.4490 10.5101 10.5111 11.0694 11.0703 k = 0.0833-0.0052-0.0049 ( 3217 PWs) bands (ev): -21.5674 -21.5673 -21.0370 -21.0369 -16.1646 -16.1644 -16.1458 -16.1458 -7.1974 -7.1953 -5.8032 -5.7791 -5.0162 -4.9660 -4.9226 -4.9161 -3.9513 -3.9029 -3.6690 -3.6603 -3.6171 -3.6085 0.5751 0.5787 0.5902 0.5909 1.5841 1.5857 1.6098 1.6101 2.5710 2.5715 2.5905 2.5972 9.2884 9.2926 10.4252 10.4282 10.5052 10.5062 11.0811 11.0822 k = 0.0972-0.0061-0.0057 ( 3217 PWs) bands (ev): -21.5656 -21.5656 -21.0380 -21.0380 -16.1656 -16.1654 -16.1463 -16.1462 -7.2038 -7.2014 -5.8051 -5.7772 -5.0232 -4.9667 -4.9209 -4.9122 -3.9532 -3.8985 -3.6671 -3.6591 -3.6053 -3.5942 0.5693 0.5736 0.5863 0.5873 1.5787 1.5805 1.6062 1.6065 2.5698 2.5705 2.5976 2.6052 9.3123 9.3173 10.4012 10.4039 10.5007 10.5015 11.0946 11.0960 k = 0.1111-0.0070-0.0066 ( 3219 PWs) bands (ev): -21.5637 -21.5636 -21.0393 -21.0392 -16.1668 -16.1666 -16.1467 -16.1467 -7.2110 -7.2084 -5.8069 -5.7754 -5.0301 -4.9676 -4.9191 -4.9083 -3.9547 -3.8943 -3.6654 -3.6582 -3.5911 -3.5780 0.5626 0.5674 0.5822 0.5833 1.5727 1.5747 1.6024 1.6028 2.5685 2.5693 2.6054 2.6139 9.3394 9.3454 10.3744 10.3765 10.4963 10.4970 11.1099 11.1114 k = 0.1250-0.0078-0.0074 ( 3219 PWs) bands (ev): -21.5615 -21.5614 -21.0406 -21.0406 -16.1683 -16.1680 -16.1472 -16.1471 -7.2189 -7.2161 -5.8087 -5.7737 -5.0368 -4.9688 -4.9173 -4.9046 -3.9556 -3.8903 -3.6641 -3.6574 -3.5748 -3.5601 0.5550 0.5603 0.5777 0.5790 1.5665 1.5684 1.5985 1.5989 2.5670 2.5679 2.6138 2.6230 9.3694 9.3764 10.3453 10.3466 10.4921 10.4926 11.1267 11.1283 k = 0.1389-0.0087-0.0082 ( 3219 PWs) bands (ev): -21.5591 -21.5590 -21.0422 -21.0421 -16.1700 -16.1697 -16.1475 -16.1475 -7.2274 -7.2244 -5.8103 -5.7721 -5.0433 -4.9701 -4.9156 -4.9011 -3.9561 -3.8865 -3.6629 -3.6567 -3.5565 -3.5407 0.5465 0.5522 0.5730 0.5743 1.5600 1.5619 1.5944 1.5949 2.5653 2.5664 2.6227 2.6325 9.4019 9.4101 10.3146 10.3149 10.4880 10.4884 11.1449 11.1466 k = 0.1528-0.0096-0.0090 ( 3215 PWs) bands (ev): -21.5564 -21.5564 -21.0438 -21.0438 -16.1718 -16.1715 -16.1478 -16.1478 -7.2365 -7.2333 -5.8119 -5.7706 -5.0496 -4.9714 -4.9138 -4.8979 -3.9560 -3.8829 -3.6618 -3.6560 -3.5366 -3.5200 0.5372 0.5432 0.5681 0.5695 1.5537 1.5555 1.5903 1.5907 2.5636 2.5647 2.6319 2.6423 9.4365 9.4461 10.2819 10.2829 10.4839 10.4842 11.1644 11.1661 k = 0.1667-0.0104-0.0098 ( 3214 PWs) bands (ev): -21.5536 -21.5536 -21.0456 -21.0455 -16.1739 -16.1736 -16.1481 -16.1480 -7.2460 -7.2428 -5.8134 -5.7693 -5.0554 -4.9728 -4.9121 -4.8950 -3.9555 -3.8794 -3.6608 -3.6554 -3.5152 -3.4982 0.5271 0.5333 0.5630 0.5644 1.5475 1.5492 1.5859 1.5863 2.5616 2.5628 2.6413 2.6521 9.4725 9.4838 10.2483 10.2510 10.4800 10.4802 11.1850 11.1866 k = 0.1806-0.0113-0.0107 ( 3212 PWs) bands (ev): -21.5507 -21.5506 -21.0475 -21.0474 -16.1762 -16.1759 -16.1482 -16.1482 -7.2560 -7.2526 -5.8147 -5.7681 -5.0609 -4.9743 -4.9105 -4.8925 -3.9545 -3.8761 -3.6599 -3.6547 -3.4927 -3.4754 0.5162 0.5226 0.5577 0.5591 1.5417 1.5432 1.5814 1.5818 2.5596 2.5608 2.6507 2.6618 9.5091 9.5223 10.2150 10.2198 10.4762 10.4763 11.2064 11.2068 k = 0.1944-0.0122-0.0115 ( 3211 PWs) bands (ev): -21.5475 -21.5475 -21.0495 -21.0494 -16.1786 -16.1783 -16.1483 -16.1483 -7.2662 -7.2628 -5.8159 -5.7670 -5.0660 -4.9757 -4.9089 -4.8905 -3.9530 -3.8731 -3.6590 -3.6541 -3.4691 -3.4520 0.5046 0.5112 0.5523 0.5536 1.5363 1.5377 1.5769 1.5772 2.5574 2.5587 2.6601 2.6715 9.5450 9.5606 10.1832 10.1905 10.4726 10.4727 11.2166 11.2205 k = 0.2083-0.0130-0.0123 ( 3222 PWs) bands (ev): -21.5443 -21.5442 -21.0516 -21.0515 -16.1812 -16.1808 -16.1484 -16.1483 -7.2767 -7.2733 -5.8169 -5.7662 -5.0706 -4.9772 -4.9075 -4.8888 -3.9511 -3.8702 -3.6581 -3.6534 -3.4449 -3.4279 0.4925 0.4991 0.5467 0.5480 1.5316 1.5327 1.5722 1.5725 2.5551 2.5564 2.6694 2.6809 9.5787 9.5969 10.1547 10.1649 10.4691 10.4692 11.2197 11.2229 k = 0.2222-0.0139-0.0131 ( 3222 PWs) bands (ev): -21.5409 -21.5408 -21.0537 -21.0537 -16.1838 -16.1835 -16.1484 -16.1484 -7.2873 -7.2839 -5.8177 -5.7655 -5.0746 -4.9788 -4.9061 -4.8875 -3.9488 -3.8675 -3.6573 -3.6528 -3.4200 -3.4035 0.4798 0.4865 0.5411 0.5424 1.5274 1.5283 1.5674 1.5677 2.5527 2.5540 2.6785 2.6900 9.6079 9.6290 10.1318 10.1453 10.4658 10.4661 11.2214 11.2244 k = 0.2361-0.0148-0.0139 ( 3222 PWs) bands (ev): -21.5374 -21.5374 -21.0560 -21.0559 -16.1866 -16.1862 -16.1484 -16.1483 -7.2979 -7.2946 -5.8184 -5.7650 -5.0781 -4.9803 -4.9048 -4.8866 -3.9461 -3.8649 -3.6565 -3.6522 -3.3949 -3.3789 0.4668 0.4734 0.5354 0.5367 1.5239 1.5247 1.5626 1.5628 2.5502 2.5516 2.6873 2.6987 9.6300 9.6539 10.1176 10.1344 10.4627 10.4631 11.2224 11.2252 k = 0.2500-0.0156-0.0148 ( 3214 PWs) bands (ev): -21.5339 -21.5338 -21.0583 -21.0582 -16.1894 -16.1890 -16.1483 -16.1483 -7.3085 -7.3053 -5.8188 -5.7648 -5.0811 -4.9820 -4.9036 -4.8861 -3.9430 -3.8626 -3.6557 -3.6516 -3.3696 -3.3543 0.4535 0.4600 0.5298 0.5310 1.5212 1.5217 1.5578 1.5580 2.5477 2.5490 2.6958 2.7071 9.6424 9.6685 10.1153 10.1346 10.4599 10.4603 11.2226 11.2254 k = 0.2639-0.0165-0.0156 ( 3213 PWs) bands (ev): -21.5304 -21.5303 -21.0606 -21.0606 -16.1922 -16.1918 -16.1483 -16.1482 -7.3191 -7.3159 -5.8191 -5.7647 -5.0834 -4.9837 -4.9026 -4.8859 -3.9396 -3.8605 -3.6549 -3.6510 -3.3444 -3.3298 0.4399 0.4464 0.5242 0.5254 1.5191 1.5194 1.5530 1.5532 2.5451 2.5465 2.7039 2.7150 9.6438 9.6706 10.1268 10.1475 10.4572 10.4578 11.2220 11.2248 k = 0.2778-0.0174-0.0164 ( 3219 PWs) bands (ev): -21.5268 -21.5267 -21.0630 -21.0629 -16.1950 -16.1946 -16.1482 -16.1481 -7.3294 -7.3263 -5.8191 -5.7649 -5.0852 -4.9855 -4.9016 -4.8861 -3.9359 -3.8587 -3.6541 -3.6504 -3.3195 -3.3056 0.4264 0.4326 0.5188 0.5199 1.5176 1.5178 1.5483 1.5484 2.5425 2.5438 2.7116 2.7224 9.6346 9.6608 10.1519 10.1727 10.4548 10.4555 11.2205 11.2235 k = 0.2917-0.0183-0.0172 ( 3215 PWs) bands (ev): -21.5232 -21.5231 -21.0654 -21.0653 -16.1978 -16.1974 -16.1480 -16.1480 -7.3395 -7.3365 -5.8189 -5.7653 -5.0863 -4.9874 -4.9008 -4.8865 -3.9319 -3.8570 -3.6534 -3.6498 -3.2951 -3.2820 0.4129 0.4189 0.5134 0.5145 1.5168 1.5168 1.5437 1.5437 2.5399 2.5412 2.7188 2.7294 9.6166 9.6413 10.1883 10.2083 10.4526 10.4535 11.2182 11.2214 k = 0.3056-0.0191-0.0180 ( 3207 PWs) bands (ev): -21.5197 -21.5196 -21.0677 -21.0677 -16.2005 -16.2001 -16.1479 -16.1479 -7.3492 -7.3464 -5.8185 -5.7660 -5.0869 -4.9895 -4.9000 -4.8872 -3.9277 -3.8557 -3.6526 -3.6493 -3.2712 -3.2590 0.3995 0.4053 0.5082 0.5092 1.5163 1.5165 1.5392 1.5393 2.5373 2.5386 2.7257 2.7358 9.5923 9.6150 10.2329 10.2518 10.4506 10.4517 11.2149 11.2184 k = 0.3194-0.0200-0.0189 ( 3205 PWs) bands (ev): -21.5162 -21.5161 -21.0700 -21.0700 -16.2031 -16.2028 -16.1478 -16.1478 -7.3586 -7.3560 -5.8178 -5.7668 -5.0868 -4.9918 -4.8994 -4.8880 -3.9234 -3.8545 -3.6519 -3.6488 -3.2482 -3.2369 0.3865 0.3919 0.5033 0.5042 1.5163 1.5167 1.5349 1.5351 2.5348 2.5360 2.7321 2.7417 9.5640 9.5846 10.2830 10.3009 10.4488 10.4503 11.2106 11.2144 k = 0.3333-0.0209-0.0197 ( 3210 PWs) bands (ev): -21.5129 -21.5128 -21.0723 -21.0723 -16.2057 -16.2054 -16.1477 -16.1476 -7.3675 -7.3651 -5.8170 -5.7679 -5.0862 -4.9944 -4.8989 -4.8890 -3.9188 -3.8537 -3.6512 -3.6483 -3.2262 -3.2157 0.3739 0.3790 0.4985 0.4994 1.5165 1.5171 1.5309 1.5312 2.5323 2.5335 2.7380 2.7472 9.5336 9.5521 10.3363 10.3538 10.4471 10.4495 11.2052 11.2092 k = 0.3472-0.0217-0.0205 ( 3211 PWs) bands (ev): -21.5096 -21.5096 -21.0745 -21.0744 -16.2081 -16.2078 -16.1475 -16.1475 -7.3760 -7.3737 -5.8159 -5.7692 -5.0850 -4.9972 -4.8985 -4.8901 -3.9142 -3.8532 -3.6506 -3.6478 -3.2052 -3.1957 0.3618 0.3666 0.4940 0.4948 1.5168 1.5177 1.5273 1.5280 2.5300 2.5311 2.7434 2.7521 9.5023 9.5190 10.3902 10.4089 10.4457 10.4503 11.1985 11.2028 k = 0.3611-0.0226-0.0213 ( 3207 PWs) bands (ev): -21.5066 -21.5065 -21.0766 -21.0765 -16.2104 -16.2101 -16.1474 -16.1474 -7.3838 -7.3817 -5.8146 -5.7707 -5.0833 -5.0002 -4.8982 -4.8912 -3.9096 -3.8529 -3.6499 -3.6474 -3.1856 -3.1769 0.3504 0.3548 0.4899 0.4906 1.5166 1.5177 1.5249 1.5257 2.5277 2.5288 2.7485 2.7564 9.4714 9.4863 10.4319 10.4442 10.4645 10.4653 11.1904 11.1951 k = 0.3750-0.0235-0.0221 ( 3203 PWs) bands (ev): -21.5037 -21.5036 -21.0786 -21.0785 -16.2125 -16.2122 -16.1473 -16.1472 -7.3910 -7.3891 -5.8131 -5.7724 -5.0810 -5.0035 -4.8980 -4.8923 -3.9049 -3.8530 -3.6493 -3.6470 -3.1673 -3.1596 0.3397 0.3437 0.4860 0.4867 1.5153 1.5163 1.5242 1.5250 2.5256 2.5266 2.7530 2.7603 9.4416 9.4548 10.4398 10.4431 10.5126 10.5215 11.1808 11.1858 k = 0.3889-0.0243-0.0230 ( 3201 PWs) bands (ev): -21.5010 -21.5010 -21.0804 -21.0804 -16.2144 -16.2142 -16.1472 -16.1471 -7.3976 -7.3959 -5.8115 -5.7743 -5.0783 -5.0072 -4.8978 -4.8933 -3.9002 -3.8533 -3.6488 -3.6467 -3.1506 -3.1437 0.3300 0.3335 0.4825 0.4831 1.5131 1.5139 1.5250 1.5255 2.5237 2.5245 2.7571 2.7638 9.4136 9.4252 10.4404 10.4422 10.5673 10.5771 11.1697 11.1750 k = 0.4028-0.0252-0.0238 ( 3197 PWs) bands (ev): -21.4986 -21.4985 -21.0821 -21.0820 -16.2162 -16.2160 -16.1470 -16.1470 -7.4035 -7.4020 -5.8096 -5.7763 -5.0751 -5.0111 -4.8978 -4.8943 -3.8956 -3.8540 -3.6482 -3.6464 -3.1355 -3.1295 0.3211 0.3243 0.4793 0.4799 1.5108 1.5114 1.5263 1.5266 2.5219 2.5227 2.7608 2.7667 9.3879 9.3979 10.4402 10.4413 10.6214 10.6313 11.1568 11.1625 k = 0.4167-0.0261-0.0246 ( 3193 PWs) bands (ev): -21.4964 -21.4964 -21.0836 -21.0835 -16.2177 -16.2176 -16.1469 -16.1469 -7.4087 -7.4074 -5.8076 -5.7785 -5.0715 -5.0153 -4.8977 -4.8951 -3.8911 -3.8551 -3.6478 -3.6462 -3.1222 -3.1171 0.3133 0.3160 0.4766 0.4771 1.5085 1.5090 1.5277 1.5279 2.5204 2.5210 2.7640 2.7691 9.3650 9.3734 10.4399 10.4406 10.6737 10.6833 11.1422 11.1481 k = 0.4306-0.0270-0.0254 ( 3193 PWs) bands (ev): -21.4945 -21.4945 -21.0849 -21.0848 -16.2191 -16.2189 -16.1469 -16.1468 -7.4131 -7.4120 -5.8055 -5.7808 -5.0675 -5.0197 -4.8977 -4.8958 -3.8868 -3.8564 -3.6473 -3.6460 -3.1107 -3.1064 0.3066 0.3089 0.4742 0.4746 1.5065 1.5068 1.5291 1.5292 2.5190 2.5196 2.7668 2.7711 9.3451 9.3521 10.4395 10.4400 10.7232 10.7324 11.1260 11.1321 k = 0.4444-0.0278-0.0262 ( 3191 PWs) bands (ev): -21.4930 -21.4929 -21.0860 -21.0859 -16.2202 -16.2200 -16.1468 -16.1468 -7.4167 -7.4158 -5.8032 -5.7832 -5.0633 -5.0243 -4.8978 -4.8964 -3.8826 -3.8581 -3.6469 -3.6459 -3.1011 -3.0977 0.3011 0.3029 0.4723 0.4726 1.5048 1.5050 1.5303 1.5304 2.5179 2.5184 2.7692 2.7727 9.3286 9.3341 10.4391 10.4395 10.7692 10.7778 11.1084 11.1145 k = 0.4583-0.0287-0.0271 ( 3189 PWs) bands (ev): -21.4917 -21.4917 -21.0868 -21.0868 -16.2210 -16.2209 -16.1467 -16.1467 -7.4195 -7.4189 -5.8009 -5.7857 -5.0587 -5.0291 -4.8978 -4.8969 -3.8786 -3.8601 -3.6466 -3.6458 -3.0935 -3.0909 0.2968 0.2981 0.4708 0.4710 1.5034 1.5036 1.5314 1.5314 2.5171 2.5174 2.7712 2.7738 9.3156 9.3198 10.4389 10.4391 10.8103 10.8180 11.0903 11.0961 k = 0.4722-0.0296-0.0279 ( 3187 PWs) bands (ev): -21.4908 -21.4908 -21.0874 -21.0874 -16.2216 -16.2216 -16.1467 -16.1467 -7.4215 -7.4211 -5.7984 -5.7882 -5.0540 -5.0341 -4.8978 -4.8973 -3.8748 -3.8625 -3.6463 -3.6458 -3.0879 -3.0862 0.2937 0.2946 0.4697 0.4699 1.5025 1.5026 1.5321 1.5321 2.5165 2.5167 2.7727 2.7744 9.3065 9.3092 10.4387 10.4389 10.8449 10.8510 11.0732 11.0782 k = 0.4861-0.0304-0.0287 ( 3172 PWs) bands (ev): -21.4903 -21.4903 -21.0878 -21.0878 -16.2220 -16.2220 -16.1467 -16.1467 -7.4227 -7.4224 -5.7959 -5.7908 -5.0491 -5.0391 -4.8978 -4.8975 -3.8713 -3.8651 -3.6461 -3.6459 -3.0843 -3.0835 0.2920 0.2925 0.4691 0.4692 1.5019 1.5020 1.5326 1.5326 2.5161 2.5162 2.7738 2.7746 9.3012 9.3026 10.4386 10.4387 10.8698 10.8734 11.0605 11.0635 k = 0.5000-0.0313-0.0295 ( 3164 PWs) bands (ev): -21.4901 -21.4901 -21.0879 -21.0879 -16.2221 -16.2221 -16.1466 -16.1466 -7.4230 -7.4230 -5.7933 -5.7933 -5.0441 -5.0441 -4.8977 -4.8977 -3.8681 -3.8681 -3.6460 -3.6460 -3.0829 -3.0829 0.2916 0.2916 0.4689 0.4689 1.5017 1.5017 1.5328 1.5328 2.5161 2.5161 2.7744 2.7744 9.2999 9.2999 10.4386 10.4386 10.8803 10.8803 11.0566 11.0566 k = 0.5000-0.0313-0.0295 ( 3164 PWs) bands (ev): -21.4901 -21.4901 -21.0879 -21.0879 -16.2221 -16.2221 -16.1466 -16.1466 -7.4230 -7.4230 -5.7933 -5.7933 -5.0441 -5.0441 -4.8977 -4.8977 -3.8681 -3.8681 -3.6460 -3.6460 -3.0829 -3.0829 0.2916 0.2916 0.4689 0.4689 1.5017 1.5017 1.5328 1.5328 2.5161 2.5161 2.7744 2.7744 9.2999 9.2999 10.4386 10.4386 10.8803 10.8803 11.0566 11.0566 k = 0.5000-0.0216-0.0398 ( 3172 PWs) bands (ev): -21.4901 -21.4900 -21.0879 -21.0879 -16.2223 -16.2220 -16.1469 -16.1466 -7.4238 -7.4227 -5.7973 -5.7895 -5.0488 -5.0394 -4.9000 -4.8953 -3.8706 -3.8668 -3.6471 -3.6423 -3.0832 -3.0826 0.2903 0.2909 0.4681 0.4690 1.5006 1.5023 1.5329 1.5351 2.5162 2.5164 2.7745 2.7756 9.2991 9.2997 10.4340 10.4369 10.8816 10.8833 11.0566 11.0569 k = 0.5000-0.0119-0.0500 ( 3188 PWs) bands (ev): -21.4899 -21.4899 -21.0879 -21.0879 -16.2225 -16.2220 -16.1474 -16.1469 -7.4252 -7.4230 -5.8014 -5.7858 -5.0533 -5.0347 -4.9023 -4.8930 -3.8742 -3.8669 -3.6458 -3.6364 -3.0834 -3.0822 0.2871 0.2882 0.4665 0.4683 1.4994 1.5024 1.5354 1.5393 2.5167 2.5171 2.7758 2.7779 9.2972 9.2984 10.4233 10.4289 10.8871 10.8904 11.0568 11.0574 k = 0.5000-0.0023-0.0603 ( 3188 PWs) bands (ev): -21.4896 -21.4895 -21.0879 -21.0879 -16.2228 -16.2220 -16.1481 -16.1473 -7.4270 -7.4238 -5.8055 -5.7824 -5.0575 -5.0301 -4.9046 -4.8906 -3.8788 -3.8682 -3.6420 -3.6285 -3.0837 -3.0819 0.2821 0.2837 0.4642 0.4669 1.4985 1.5022 1.5401 1.5452 2.5177 2.5183 2.7783 2.7815 9.2943 9.2961 10.4069 10.4150 10.8964 10.9011 11.0576 11.0584 k = 0.5000 0.0074-0.0706 ( 3188 PWs) bands (ev): -21.4891 -21.4891 -21.0878 -21.0878 -16.2231 -16.2221 -16.1491 -16.1480 -7.4295 -7.4252 -5.8096 -5.7792 -5.0615 -5.0258 -4.9067 -4.8882 -3.8841 -3.8705 -3.6358 -3.6187 -3.0839 -3.0815 0.2753 0.2775 0.4612 0.4647 1.4983 1.5023 1.5462 1.5523 2.5192 2.5199 2.7820 2.7862 9.2904 9.2928 10.3854 10.3957 10.9091 10.9151 11.0590 11.0599 k = 0.5000 0.0171-0.0809 ( 3192 PWs) bands (ev): -21.4886 -21.4885 -21.0877 -21.0877 -16.2235 -16.2223 -16.1502 -16.1489 -7.4324 -7.4272 -5.8136 -5.7763 -5.0651 -5.0218 -4.9088 -4.8859 -3.8898 -3.8736 -3.6277 -3.6073 -3.0841 -3.0812 0.2669 0.2697 0.4575 0.4616 1.4988 1.5028 1.5535 1.5603 2.5211 2.5220 2.7868 2.7920 9.2855 9.2884 10.3592 10.3714 10.9246 10.9316 11.0614 11.0623 k = 0.5000 0.0268-0.0911 ( 3194 PWs) bands (ev): -21.4879 -21.4879 -21.0876 -21.0876 -16.2240 -16.2225 -16.1516 -16.1500 -7.4360 -7.4298 -5.8176 -5.7738 -5.0683 -5.0182 -4.9108 -4.8836 -3.8958 -3.8773 -3.6177 -3.5947 -3.0843 -3.0807 0.2572 0.2605 0.4531 0.4578 1.5001 1.5040 1.5618 1.5692 2.5235 2.5245 2.7927 2.7988 9.2795 9.2830 10.3289 10.3428 10.9421 10.9502 11.0649 11.0661 k = 0.5000 0.0365-0.1014 ( 3198 PWs) bands (ev): -21.4871 -21.4871 -21.0875 -21.0875 -16.2245 -16.2228 -16.1532 -16.1514 -7.4400 -7.4330 -5.8214 -5.7716 -5.0710 -5.0152 -4.9128 -4.8813 -3.9018 -3.8811 -3.6062 -3.5810 -3.0844 -3.0803 0.2463 0.2501 0.4480 0.4532 1.5024 1.5059 1.5707 1.5788 2.5263 2.5276 2.7996 2.8065 9.2725 9.2765 10.2950 10.3103 10.9607 10.9701 11.0699 11.0720 k = 0.5000 0.0461-0.1117 ( 3202 PWs) bands (ev): -21.4862 -21.4862 -21.0874 -21.0874 -16.2251 -16.2231 -16.1550 -16.1529 -7.4446 -7.4369 -5.8251 -5.7699 -5.0732 -5.0127 -4.9147 -4.8792 -3.9076 -3.8849 -3.5935 -3.5664 -3.0845 -3.0798 0.2344 0.2388 0.4423 0.4478 1.5055 1.5087 1.5802 1.5889 2.5297 2.5311 2.8074 2.8151 9.2645 9.2689 10.2579 10.2743 10.9795 10.9901 11.0773 11.0809 k = 0.5000 0.0558-0.1219 ( 3206 PWs) bands (ev): -21.4852 -21.4852 -21.0872 -21.0872 -16.2257 -16.2235 -16.1570 -16.1546 -7.4498 -7.4414 -5.8286 -5.7686 -5.0749 -5.0109 -4.9166 -4.8771 -3.9130 -3.8885 -3.5796 -3.5511 -3.0846 -3.0793 0.2218 0.2267 0.4359 0.4417 1.5095 1.5123 1.5901 1.5994 2.5336 2.5351 2.8160 2.8245 9.2555 9.2604 10.2178 10.2352 10.9968 11.0088 11.0885 11.0938 k = 0.5000 0.0655-0.1322 ( 3206 PWs) bands (ev): -21.4841 -21.4841 -21.0870 -21.0870 -16.2264 -16.2239 -16.1592 -16.1566 -7.4556 -7.4466 -5.8320 -5.7678 -5.0760 -5.0097 -4.9185 -4.8752 -3.9179 -3.8916 -3.5649 -3.5351 -3.0846 -3.0787 0.2088 0.2142 0.4290 0.4350 1.5142 1.5167 1.6004 1.6102 2.5380 2.5397 2.8253 2.8346 9.2455 9.2508 10.1751 10.1934 11.0113 11.0242 11.1050 11.1119 k = 0.5000 0.0752-0.1425 ( 3202 PWs) bands (ev): -21.4829 -21.4829 -21.0868 -21.0868 -16.2271 -16.2244 -16.1615 -16.1586 -7.4619 -7.4524 -5.8351 -5.7674 -5.0767 -5.0093 -4.9205 -4.8734 -3.9221 -3.8941 -3.5495 -3.5187 -3.0846 -3.0781 0.1955 0.2013 0.4216 0.4278 1.5197 1.5219 1.6109 1.6213 2.5429 2.5447 2.8353 2.8452 9.2346 9.2403 10.1301 10.1490 11.0222 11.0353 11.1275 11.1355 k = 0.5000 0.0849-0.1527 ( 3202 PWs) bands (ev): -21.4816 -21.4816 -21.0866 -21.0866 -16.2279 -16.2250 -16.1639 -16.1609 -7.4688 -7.4590 -5.8381 -5.7676 -5.0768 -5.0095 -4.9227 -4.8720 -3.9254 -3.8958 -3.5335 -3.5020 -3.0844 -3.0774 0.1821 0.1884 0.4137 0.4200 1.5259 1.5279 1.6216 1.6325 2.5483 2.5503 2.8459 2.8564 9.2227 9.2288 10.0829 10.1025 11.0295 11.0423 11.1554 11.1640 k = 0.5000 0.0946-0.1630 ( 3200 PWs) bands (ev): -21.4803 -21.4802 -21.0864 -21.0864 -16.2286 -16.2255 -16.1665 -16.1633 -7.4763 -7.4662 -5.8408 -5.7682 -5.0765 -5.0104 -4.9251 -4.8708 -3.9278 -3.8967 -3.5171 -3.4849 -3.0843 -3.0767 0.1690 0.1756 0.4055 0.4118 1.5327 1.5346 1.6324 1.6437 2.5542 2.5563 2.8569 2.8679 9.2100 9.2164 10.0339 10.0540 11.0335 11.0459 11.1876 11.1966 k = 0.5000 0.1042-0.1733 ( 3202 PWs) bands (ev): -21.4788 -21.4788 -21.0861 -21.0861 -16.2294 -16.2261 -16.1693 -16.1658 -7.4844 -7.4741 -5.8434 -5.7694 -5.0757 -5.0119 -4.9279 -4.8702 -3.9290 -3.8966 -3.5003 -3.4677 -3.0840 -3.0759 0.1562 0.1631 0.3969 0.4033 1.5401 1.5420 1.6432 1.6549 2.5607 2.5629 2.8683 2.8798 9.1965 9.2032 9.9833 10.0038 11.0344 11.0464 11.2230 11.2325 k = 0.5000 0.1139-0.1835 ( 3206 PWs) bands (ev): -21.4773 -21.4773 -21.0858 -21.0858 -16.2303 -16.2268 -16.1721 -16.1684 -7.4930 -7.4826 -5.8458 -5.7711 -5.0746 -5.0139 -4.9310 -4.8700 -3.9289 -3.8954 -3.4832 -3.4503 -3.0837 -3.0750 0.1439 0.1512 0.3881 0.3945 1.5480 1.5500 1.6541 1.6660 2.5676 2.5700 2.8800 2.8919 9.1822 9.1891 9.9314 9.9521 11.0320 11.0438 11.2612 11.2712 k = 0.5000 0.1236-0.1938 ( 3212 PWs) bands (ev): -21.4758 -21.4757 -21.0855 -21.0855 -16.2311 -16.2275 -16.1750 -16.1712 -7.5022 -7.4918 -5.8482 -5.7734 -5.0731 -5.0165 -4.9346 -4.8705 -3.9273 -3.8931 -3.4660 -3.4329 -3.0833 -3.0741 0.1324 0.1398 0.3792 0.3855 1.5565 1.5585 1.6648 1.6770 2.5750 2.5775 2.8918 2.9042 9.1671 9.1743 9.8782 9.8992 11.0259 11.0375 11.3018 11.3123 k = 0.5000 0.1333-0.2041 ( 3216 PWs) bands (ev): -21.4742 -21.4741 -21.0852 -21.0852 -16.2320 -16.2282 -16.1780 -16.1740 -7.5119 -7.5016 -5.8504 -5.7761 -5.0715 -5.0196 -4.9387 -4.8716 -3.9243 -3.8895 -3.4487 -3.4155 -3.0828 -3.0730 0.1217 0.1293 0.3701 0.3763 1.5654 1.5676 1.6755 1.6878 2.5829 2.5855 2.9038 2.9165 9.1513 9.1587 9.8241 9.8453 11.0157 11.0273 11.3445 11.3556 k = 0.5000 0.1430-0.2143 ( 3216 PWs) bands (ev): -21.4725 -21.4724 -21.0848 -21.0848 -16.2329 -16.2289 -16.1810 -16.1768 -7.5222 -7.5120 -5.8526 -5.7794 -5.0698 -5.0231 -4.9432 -4.8736 -3.9196 -3.8846 -3.4313 -3.3982 -3.0822 -3.0719 0.1120 0.1196 0.3610 0.3671 1.5748 1.5770 1.6860 1.6984 2.5912 2.5939 2.9159 2.9289 9.1349 9.1425 9.7693 9.7905 11.0009 11.0124 11.3892 11.4008 k = 0.5000 0.1526-0.2246 ( 3212 PWs) bands (ev): -21.4708 -21.4708 -21.0844 -21.0844 -16.2337 -16.2296 -16.1841 -16.1798 -7.5329 -7.5230 -5.8549 -5.7832 -5.0681 -5.0271 -4.9482 -4.8764 -3.9131 -3.8784 -3.4138 -3.3809 -3.0816 -3.0707 0.1034 0.1110 0.3520 0.3579 1.5846 1.5869 1.6963 1.7088 2.5999 2.6027 2.9280 2.9413 9.1180 9.1257 9.7140 9.7353 10.9810 10.9926 11.4356 11.4479 k = 0.5000 0.1623-0.2349 ( 3214 PWs) bands (ev): -21.4691 -21.4690 -21.0840 -21.0840 -16.2346 -16.2304 -16.1871 -16.1827 -7.5440 -7.5344 -5.8571 -5.7874 -5.0665 -5.0315 -4.9536 -4.8802 -3.9050 -3.8708 -3.3964 -3.3637 -3.0808 -3.0694 0.0959 0.1035 0.3430 0.3488 1.5947 1.5971 1.7065 1.7189 2.6090 2.6118 2.9400 2.9536 9.1004 9.1083 9.6584 9.6796 10.9559 10.9674 11.4837 11.4966 k = 0.5000 0.1720-0.2451 ( 3212 PWs) bands (ev): -21.4674 -21.4673 -21.0836 -21.0836 -16.2355 -16.2311 -16.1902 -16.1857 -7.5556 -7.5463 -5.8595 -5.7921 -5.0652 -5.0363 -4.9595 -4.8848 -3.8950 -3.8618 -3.3791 -3.3467 -3.0800 -3.0680 0.0896 0.0971 0.3341 0.3398 1.6052 1.6076 1.7164 1.7287 2.6184 2.6213 2.9519 2.9657 9.0824 9.0904 9.6027 9.6239 10.9253 10.9366 11.5332 11.5469 k = 0.5000 0.1817-0.2554 ( 3212 PWs) bands (ev): -21.4657 -21.4656 -21.0831 -21.0831 -16.2364 -16.2319 -16.1933 -16.1887 -7.5675 -7.5587 -5.8620 -5.7972 -5.0643 -5.0414 -4.9657 -4.8904 -3.8832 -3.8513 -3.3618 -3.3298 -3.0792 -3.0665 0.0846 0.0920 0.3254 0.3309 1.6160 1.6184 1.7260 1.7382 2.6281 2.6311 2.9637 2.9777 9.0639 9.0721 9.5471 9.5681 10.8893 10.9005 11.5841 11.5984 k = 0.5000 0.1914-0.2657 ( 3212 PWs) bands (ev): -21.4639 -21.4639 -21.0826 -21.0826 -16.2373 -16.2327 -16.1963 -16.1917 -7.5798 -7.5713 -5.8647 -5.8027 -5.0639 -5.0470 -4.9723 -4.8970 -3.8695 -3.8393 -3.3447 -3.3130 -3.0783 -3.0649 0.0809 0.0880 0.3170 0.3222 1.6269 1.6295 1.7354 1.7474 2.6380 2.6412 2.9753 2.9894 9.0450 9.0533 9.4918 9.5127 10.8482 10.8591 11.6362 11.6512 k = 0.5000 0.2010-0.2759 ( 3208 PWs) bands (ev): -21.4622 -21.4621 -21.0821 -21.0821 -16.2381 -16.2335 -16.1993 -16.1946 -7.5923 -7.5843 -5.8677 -5.8086 -5.0642 -5.0529 -4.9790 -4.9044 -3.8542 -3.8259 -3.3277 -3.2965 -3.0773 -3.0632 0.0784 0.0853 0.3087 0.3138 1.6381 1.6407 1.7444 1.7562 2.6482 2.6514 2.9867 3.0009 9.0257 9.0341 9.4370 9.4576 10.8024 10.8130 11.6893 11.7050 k = 0.5000 0.2107-0.2862 ( 3214 PWs) bands (ev): -21.4605 -21.4604 -21.0816 -21.0816 -16.2390 -16.2344 -16.2023 -16.1975 -7.6050 -7.5975 -5.8709 -5.8147 -5.0654 -5.0591 -4.9860 -4.9126 -3.8371 -3.8111 -3.3109 -3.2801 -3.0763 -3.0614 0.0771 0.0838 0.3007 0.3056 1.6494 1.6522 1.7532 1.7647 2.6586 2.6618 2.9978 3.0122 9.0061 9.0146 9.3828 9.4032 10.7524 10.7627 11.7433 11.7596 k = 0.5000 0.2204-0.2965 ( 3222 PWs) bands (ev): -21.4588 -21.4587 -21.0810 -21.0810 -16.2398 -16.2352 -16.2051 -16.2004 -7.6179 -7.6108 -5.8744 -5.8211 -5.0682 -5.0649 -4.9930 -4.9217 -3.8185 -3.7948 -3.2943 -3.2640 -3.0753 -3.0595 0.0770 0.0834 0.2931 0.2976 1.6607 1.6638 1.7617 1.7729 2.6691 2.6724 3.0087 3.0231 8.9861 8.9948 9.3295 9.3495 10.6990 10.7089 11.7980 11.8149 k = 0.5000 0.2301-0.3068 ( 3218 PWs) bands (ev): -21.4572 -21.4571 -21.0805 -21.0805 -16.2406 -16.2361 -16.2079 -16.2032 -7.6310 -7.6243 -5.8783 -5.8277 -5.0741 -5.0689 -5.0000 -4.9314 -3.7984 -3.7773 -3.2780 -3.2480 -3.0742 -3.0575 0.0781 0.0842 0.2857 0.2900 1.6721 1.6756 1.7698 1.7808 2.6797 2.6830 3.0193 3.0338 8.9659 8.9747 9.2772 9.2969 10.6427 10.6522 11.8533 11.8708 k = 0.5000 0.2398-0.3170 ( 3214 PWs) bands (ev): -21.4555 -21.4555 -21.0799 -21.0799 -16.2414 -16.2369 -16.2105 -16.2059 -7.6441 -7.6377 -5.8824 -5.8345 -5.0814 -5.0727 -5.0070 -4.9416 -3.7769 -3.7584 -3.2620 -3.2322 -3.0732 -3.0554 0.0801 0.0861 0.2786 0.2827 1.6836 1.6874 1.7777 1.7883 2.6903 2.6937 3.0297 3.0441 8.9455 8.9543 9.2260 9.2453 10.5843 10.5933 11.9090 11.9270 k = 0.5000 0.2495-0.3273 ( 3210 PWs) bands (ev): -21.4539 -21.4539 -21.0793 -21.0793 -16.2422 -16.2378 -16.2130 -16.2085 -7.6571 -7.6512 -5.8870 -5.8414 -5.0891 -5.0771 -5.0140 -4.9524 -3.7543 -3.7383 -3.2462 -3.2167 -3.0721 -3.0533 0.0831 0.0889 0.2719 0.2757 1.6950 1.6993 1.7852 1.7954 2.7010 2.7043 3.0397 3.0541 8.9248 8.9338 9.1762 9.1950 10.5244 10.5330 11.9648 11.9833 k = 0.5000 0.2591-0.3376 ( 3216 PWs) bands (ev): -21.4524 -21.4523 -21.0787 -21.0787 -16.2430 -16.2387 -16.2154 -16.2110 -7.6702 -7.6645 -5.8918 -5.8483 -5.0973 -5.0824 -5.0211 -4.9637 -3.7306 -3.7171 -3.2309 -3.2014 -3.0711 -3.0511 0.0870 0.0926 0.2655 0.2690 1.7064 1.7111 1.7923 1.8022 2.7116 2.7149 3.0494 3.0638 8.9040 8.9130 9.1278 9.1461 10.4637 10.4717 12.0207 12.0396 k = 0.5000 0.2688-0.3478 ( 3216 PWs) bands (ev): -21.4509 -21.4508 -21.0781 -21.0781 -16.2438 -16.2397 -16.2176 -16.2135 -7.6831 -7.6777 -5.8969 -5.8553 -5.1057 -5.0882 -5.0281 -4.9752 -3.7060 -3.6949 -3.2160 -3.1864 -3.0701 -3.0488 0.0915 0.0971 0.2594 0.2627 1.7176 1.7229 1.7991 1.8086 2.7221 2.7255 3.0589 3.0731 8.8830 8.8921 9.0810 9.0988 10.4026 10.4101 12.0764 12.0956 k = 0.5000 0.2785-0.3581 ( 3216 PWs) bands (ev): -21.4495 -21.4494 -21.0775 -21.0775 -16.2445 -16.2406 -16.2197 -16.2158 -7.6958 -7.6907 -5.9023 -5.8623 -5.1142 -5.0946 -5.0353 -4.9870 -3.6809 -3.6717 -3.2016 -3.1717 -3.0691 -3.0465 0.0967 0.1023 0.2537 0.2568 1.7288 1.7346 1.8056 1.8147 2.7325 2.7358 3.0680 3.0820 8.8620 8.8711 9.0360 9.0531 10.3418 10.3488 12.1318 12.1513 k = 0.5000 0.2882-0.3684 ( 3226 PWs) bands (ev): -21.4481 -21.4480 -21.0768 -21.0768 -16.2452 -16.2416 -16.2217 -16.2180 -7.7083 -7.7034 -5.9079 -5.8692 -5.1229 -5.1014 -5.0425 -4.9989 -3.6554 -3.6477 -3.1877 -3.1573 -3.0681 -3.0441 0.1024 0.1081 0.2484 0.2511 1.7398 1.7460 1.8118 1.8205 2.7428 2.7460 3.0768 3.0906 8.8408 8.8501 8.9927 9.0092 10.2816 10.2881 12.1867 12.2064 k = 0.5000 0.2979-0.3786 ( 3226 PWs) bands (ev): -21.4468 -21.4467 -21.0762 -21.0762 -16.2459 -16.2426 -16.2234 -16.2200 -7.7205 -7.7158 -5.9136 -5.8762 -5.1316 -5.1084 -5.0499 -5.0108 -3.6298 -3.6228 -3.1743 -3.1433 -3.0672 -3.0417 0.1085 0.1143 0.2434 0.2459 1.7507 1.7573 1.8176 1.8259 2.7529 2.7561 3.0852 3.0988 8.8198 8.8290 8.9515 8.9672 10.2226 10.2287 12.2410 12.2608 k = 0.5000 0.3075-0.3889 ( 3224 PWs) bands (ev): -21.4456 -21.4455 -21.0756 -21.0756 -16.2466 -16.2436 -16.2251 -16.2220 -7.7323 -7.7278 -5.9194 -5.8830 -5.1403 -5.1156 -5.0574 -5.0228 -3.6043 -3.5973 -3.1616 -3.1298 -3.0663 -3.0394 0.1149 0.1208 0.2387 0.2410 1.7613 1.7683 1.8232 1.8310 2.7627 2.7658 3.0934 3.1067 8.7987 8.8080 8.9122 8.9272 10.1652 10.1708 12.2945 12.3143 k = 0.5000 0.3172-0.3992 ( 3234 PWs) bands (ev): -21.4444 -21.4443 -21.0750 -21.0750 -16.2473 -16.2446 -16.2265 -16.2238 -7.7437 -7.7394 -5.9252 -5.8898 -5.1488 -5.1228 -5.0650 -5.0346 -3.5791 -3.5714 -3.1495 -3.1169 -3.0655 -3.0370 0.1214 0.1275 0.2345 0.2364 1.7716 1.7790 1.8283 1.8358 2.7722 2.7752 3.1012 3.1141 8.7778 8.7870 8.8752 8.8892 10.1097 10.1148 12.3470 12.3667 k = 0.5000 0.3269-0.4094 ( 3238 PWs) bands (ev): -21.4433 -21.4432 -21.0744 -21.0744 -16.2480 -16.2456 -16.2278 -16.2254 -7.7547 -7.7505 -5.9309 -5.8965 -5.1571 -5.1301 -5.0726 -5.0463 -3.5541 -3.5455 -3.1380 -3.1046 -3.0646 -3.0347 0.1279 0.1342 0.2306 0.2323 1.7817 1.7893 1.8332 1.8402 2.7814 2.7843 3.1086 3.1211 8.7572 8.7663 8.8404 8.8535 10.0564 10.0610 12.3984 12.4180 k = 0.5000 0.3366-0.4197 ( 3234 PWs) bands (ev): -21.4422 -21.4422 -21.0738 -21.0738 -16.2486 -16.2466 -16.2290 -16.2270 -7.7652 -7.7611 -5.9364 -5.9032 -5.1650 -5.1372 -5.0802 -5.0577 -3.5295 -3.5198 -3.1273 -3.0932 -3.0636 -3.0325 0.1345 0.1409 0.2270 0.2286 1.7913 1.7991 1.8377 1.8443 2.7903 2.7931 3.1157 3.1278 8.7368 8.7458 8.8080 8.8200 10.0056 10.0098 12.4486 12.4680 k = 0.5000 0.3463-0.4300 ( 3234 PWs) bands (ev): -21.4413 -21.4412 -21.0732 -21.0732 -16.2492 -16.2475 -16.2301 -16.2284 -7.7751 -7.7712 -5.9417 -5.9096 -5.1725 -5.1442 -5.0878 -5.0687 -3.5053 -3.4946 -3.1173 -3.0828 -3.0622 -3.0304 0.1408 0.1473 0.2239 0.2253 1.8006 1.8084 1.8420 1.8482 2.7988 2.8014 3.1225 3.1340 8.7168 8.7255 8.7780 8.7888 9.9575 9.9613 12.4973 12.5164 k = 0.5000 0.3559-0.4402 ( 3236 PWs) bands (ev): -21.4404 -21.4403 -21.0727 -21.0727 -16.2498 -16.2484 -16.2310 -16.2296 -7.7844 -7.7806 -5.9467 -5.9160 -5.1796 -5.1510 -5.0952 -5.0794 -3.4818 -3.4703 -3.1082 -3.0744 -3.0598 -3.0284 0.1469 0.1534 0.2212 0.2224 1.8094 1.8172 1.8459 1.8517 2.8068 2.8093 3.1288 3.1397 8.6973 8.7057 8.7506 8.7601 9.9125 9.9158 12.5444 12.5631 k = 0.5000 0.3656-0.4505 ( 3238 PWs) bands (ev): -21.4395 -21.4395 -21.0722 -21.0722 -16.2504 -16.2493 -16.2318 -16.2307 -7.7930 -7.7895 -5.9513 -5.9222 -5.1860 -5.1575 -5.1023 -5.0895 -3.4591 -3.4469 -3.0998 -3.0692 -3.0552 -3.0265 0.1525 0.1590 0.2189 0.2201 1.8177 1.8254 1.8496 1.8549 2.8143 2.8167 3.1348 3.1450 8.6785 8.6864 8.7258 8.7337 9.8706 9.8735 12.5897 12.6078 k = 0.5000 0.3753-0.4608 ( 3244 PWs) bands (ev): -21.4388 -21.4387 -21.0717 -21.0717 -16.2509 -16.2501 -16.2326 -16.2317 -7.8010 -7.7977 -5.9555 -5.9281 -5.1918 -5.1639 -5.1092 -5.0991 -3.4373 -3.4247 -3.0923 -3.0667 -3.0486 -3.0247 0.1577 0.1641 0.2171 0.2182 1.8255 1.8329 1.8530 1.8578 2.8214 2.8236 3.1403 3.1498 8.6604 8.6678 8.7035 8.7099 9.8320 9.8346 12.6328 12.6502 k = 0.5000 0.3850-0.4710 ( 3234 PWs) bands (ev): -21.4381 -21.4381 -21.0713 -21.0713 -16.2515 -16.2508 -16.2332 -16.2326 -7.8083 -7.8052 -5.9592 -5.9338 -5.1969 -5.1699 -5.1156 -5.1079 -3.4167 -3.4040 -3.0857 -3.0655 -3.0417 -3.0231 0.1623 0.1684 0.2158 0.2168 1.8326 1.8397 1.8562 1.8604 2.8279 2.8299 3.1454 3.1542 8.6434 8.6502 8.6836 8.6885 9.7969 9.7991 12.6734 12.6900 k = 0.5000 0.3947-0.4813 ( 3240 PWs) bands (ev): -21.4375 -21.4375 -21.0709 -21.0709 -16.2519 -16.2514 -16.2338 -16.2334 -7.8148 -7.8120 -5.9624 -5.9392 -5.2013 -5.1757 -5.1216 -5.1160 -3.3975 -3.3850 -3.0800 -3.0647 -3.0354 -3.0216 0.1663 0.1720 0.2151 0.2160 1.8391 1.8457 1.8591 1.8628 2.8338 2.8356 3.1501 3.1580 8.6276 8.6337 8.6661 8.6696 9.7653 9.7673 12.7111 12.7265 k = 0.5000 0.4044-0.4916 ( 3240 PWs) bands (ev): -21.4370 -21.4369 -21.0705 -21.0705 -16.2524 -16.2520 -16.2343 -16.2340 -7.8206 -7.8181 -5.9651 -5.9443 -5.2049 -5.1811 -5.1271 -5.1232 -3.3798 -3.3679 -3.0754 -3.0641 -3.0297 -3.0201 0.1696 0.1747 0.2149 0.2156 1.8449 1.8507 1.8619 1.8650 2.8391 2.8407 3.1543 3.1613 8.6132 8.6187 8.6507 8.6531 9.7374 9.7391 12.7453 12.7592 k = 0.5000 0.4140-0.5018 ( 3246 PWs) bands (ev): -21.4365 -21.4365 -21.0702 -21.0702 -16.2528 -16.2525 -16.2347 -16.2345 -7.8256 -7.8234 -5.9672 -5.9491 -5.2077 -5.1863 -5.1320 -5.1295 -3.3639 -3.3528 -3.0717 -3.0635 -3.0250 -3.0188 0.1723 0.1767 0.2151 0.2156 1.8499 1.8548 1.8646 1.8670 2.8438 2.8451 3.1581 3.1641 8.6005 8.6053 8.6375 8.6390 9.7133 9.7146 12.7755 12.7876 k = 0.5555 0.4662 0.3838 ( 3246 PWs) bands (ev): -21.4365 -21.4365 -21.0702 -21.0702 -16.2528 -16.2525 -16.2347 -16.2345 -7.8256 -7.8234 -5.9672 -5.9491 -5.2077 -5.1863 -5.1320 -5.1295 -3.3639 -3.3528 -3.0717 -3.0635 -3.0250 -3.0188 0.1723 0.1767 0.2151 0.2156 1.8499 1.8548 1.8646 1.8670 2.8438 2.8451 3.1581 3.1641 8.6005 8.6053 8.6375 8.6390 9.7133 9.7146 12.7755 12.7876 k = 0.5463 0.4668 0.3936 ( 3250 PWs) bands (ev): -21.4362 -21.4361 -21.0699 -21.0699 -16.2531 -16.2529 -16.2351 -16.2350 -7.8296 -7.8277 -5.9686 -5.9533 -5.2095 -5.1909 -5.1361 -5.1346 -3.3505 -3.3405 -3.0691 -3.0629 -3.0213 -3.0175 0.1742 0.1779 0.2156 0.2160 1.8539 1.8579 1.8671 1.8687 2.8476 2.8487 3.1612 3.1664 8.5901 8.5942 8.6267 8.6276 9.6937 9.6948 12.8000 12.8099 k = 0.5370 0.4674 0.4035 ( 3254 PWs) bands (ev): -21.4359 -21.4358 -21.0697 -21.0697 -16.2533 -16.2532 -16.2353 -16.2353 -7.8329 -7.8314 -5.9695 -5.9570 -5.2107 -5.1952 -5.1395 -5.1387 -3.3389 -3.3305 -3.0671 -3.0624 -3.0183 -3.0164 0.1757 0.1786 0.2162 0.2165 1.8571 1.8601 1.8693 1.8702 2.8508 2.8517 3.1639 3.1681 8.5816 8.5849 8.6179 8.6183 9.6776 9.6785 12.8197 12.8273 k = 0.5278 0.4679 0.4133 ( 3246 PWs) bands (ev): -21.4356 -21.4356 -21.0695 -21.0695 -16.2536 -16.2535 -16.2356 -16.2355 -7.8354 -7.8342 -5.9698 -5.9603 -5.2110 -5.1991 -5.1423 -5.1419 -3.3295 -3.3228 -3.0657 -3.0620 -3.0162 -3.0153 0.1769 0.1790 0.2169 0.2170 1.8596 1.8617 1.8711 1.8715 2.8533 2.8540 3.1662 3.1693 8.5749 8.5775 8.6110 8.6111 9.6652 9.6658 12.8345 12.8398 k = 0.5185 0.4685 0.4232 ( 3248 PWs) bands (ev): -21.4355 -21.4354 -21.0694 -21.0694 -16.2537 -16.2537 -16.2357 -16.2357 -7.8371 -7.8364 -5.9696 -5.9632 -5.2107 -5.2025 -5.1443 -5.1442 -3.3222 -3.3176 -3.0646 -3.0620 -3.0147 -3.0144 0.1777 0.1791 0.2175 0.2175 1.8614 1.8627 1.8724 1.8726 2.8552 2.8556 3.1679 3.1700 8.5703 8.5720 8.6060 8.6060 9.6562 9.6567 12.8444 12.8477 k = 0.5093 0.4691 0.4330 ( 3252 PWs) bands (ev): -21.4354 -21.4353 -21.0693 -21.0693 -16.2538 -16.2538 -16.2358 -16.2358 -7.8381 -7.8377 -5.9688 -5.9656 -5.2096 -5.2055 -5.1455 -5.1455 -3.3173 -3.3150 -3.0636 -3.0623 -3.0139 -3.0139 0.1783 0.1790 0.2178 0.2178 1.8626 1.8632 1.8732 1.8733 2.8563 2.8566 3.1692 3.1702 8.5677 8.5685 8.6029 8.6029 9.6509 9.6511 12.8503 12.8518 k = 0.5000 0.4697 0.4428 ( 3252 PWs) bands (ev): -21.4353 -21.4353 -21.0693 -21.0693 -16.2538 -16.2538 -16.2359 -16.2359 -7.8383 -7.8383 -5.9675 -5.9675 -5.2078 -5.2078 -5.1459 -5.1459 -3.3149 -3.3149 -3.0629 -3.0629 -3.0136 -3.0136 0.1787 0.1787 0.2179 0.2179 1.8631 1.8631 1.8735 1.8735 2.8568 2.8568 3.1699 3.1699 8.5671 8.5671 8.6019 8.6019 9.6492 9.6492 12.8526 12.8526 k = 0.5000 0.4697 0.4428 ( 3252 PWs) bands (ev): -21.4353 -21.4353 -21.0693 -21.0693 -16.2538 -16.2538 -16.2359 -16.2359 -7.8383 -7.8383 -5.9675 -5.9675 -5.2078 -5.2078 -5.1459 -5.1459 -3.3149 -3.3149 -3.0629 -3.0629 -3.0136 -3.0136 0.1787 0.1787 0.2179 0.2179 1.8631 1.8631 1.8735 1.8735 2.8568 2.8568 3.1699 3.1699 8.5671 8.5671 8.6019 8.6019 9.6492 9.6492 12.8526 12.8526 k = 0.4914 0.4616 0.4352 ( 3258 PWs) bands (ev): -21.4354 -21.4354 -21.0693 -21.0693 -16.2538 -16.2538 -16.2358 -16.2358 -7.8380 -7.8380 -5.9672 -5.9672 -5.2074 -5.2074 -5.1458 -5.1458 -3.3156 -3.3156 -3.0633 -3.0633 -3.0141 -3.0141 0.1789 0.1789 0.2181 0.2181 1.8628 1.8628 1.8732 1.8732 2.8566 2.8566 3.1691 3.1691 8.5684 8.5684 8.6031 8.6033 9.6495 9.6495 12.8509 12.8509 k = 0.4828 0.4535 0.4276 ( 3258 PWs) bands (ev): -21.4357 -21.4357 -21.0693 -21.0693 -16.2536 -16.2536 -16.2356 -16.2356 -7.8371 -7.8371 -5.9663 -5.9663 -5.2060 -5.2060 -5.1453 -5.1453 -3.3176 -3.3176 -3.0646 -3.0646 -3.0154 -3.0154 0.1796 0.1796 0.2186 0.2187 1.8620 1.8620 1.8723 1.8724 2.8560 2.8560 3.1665 3.1665 8.5723 8.5723 8.6069 8.6073 9.6505 9.6505 12.8454 12.8454 k = 0.4741 0.4454 0.4199 ( 3264 PWs) bands (ev): -21.4361 -21.4361 -21.0693 -21.0693 -16.2532 -16.2532 -16.2353 -16.2353 -7.8357 -7.8357 -5.9649 -5.9649 -5.2036 -5.2036 -5.1445 -5.1445 -3.3209 -3.3209 -3.0668 -3.0668 -3.0176 -3.0176 0.1806 0.1806 0.2195 0.2196 1.8605 1.8605 1.8709 1.8710 2.8549 2.8549 3.1622 3.1622 8.5787 8.5787 8.6133 8.6139 9.6521 9.6521 12.8355 12.8355 k = 0.4655 0.4373 0.4123 ( 3267 PWs) bands (ev): -21.4367 -21.4367 -21.0692 -21.0692 -16.2528 -16.2528 -16.2348 -16.2348 -7.8337 -7.8337 -5.9629 -5.9629 -5.2004 -5.2004 -5.1433 -5.1433 -3.3255 -3.3255 -3.0699 -3.0699 -3.0206 -3.0206 0.1821 0.1821 0.2208 0.2209 1.8585 1.8585 1.8689 1.8691 2.8534 2.8534 3.1563 3.1563 8.5877 8.5877 8.6223 8.6231 9.6544 9.6544 12.8204 12.8204 k = 0.4569 0.4292 0.4047 ( 3261 PWs) bands (ev): -21.4374 -21.4374 -21.0692 -21.0692 -16.2522 -16.2522 -16.2342 -16.2342 -7.8311 -7.8311 -5.9604 -5.9604 -5.1962 -5.1962 -5.1419 -5.1419 -3.3313 -3.3313 -3.0738 -3.0738 -3.0245 -3.0245 0.1840 0.1840 0.2225 0.2226 1.8560 1.8560 1.8664 1.8666 2.8515 2.8515 3.1489 3.1489 8.5993 8.5993 8.6338 8.6348 9.6574 9.6574 12.7994 12.7994 k = 0.4483 0.4211 0.3970 ( 3252 PWs) bands (ev): -21.4383 -21.4383 -21.0691 -21.0691 -16.2515 -16.2515 -16.2335 -16.2335 -7.8279 -7.8279 -5.9574 -5.9574 -5.1912 -5.1912 -5.1401 -5.1401 -3.3384 -3.3384 -3.0785 -3.0785 -3.0292 -3.0292 0.1863 0.1863 0.2245 0.2246 1.8530 1.8530 1.8634 1.8636 2.8492 2.8492 3.1399 3.1399 8.6134 8.6134 8.6479 8.6490 9.6611 9.6611 12.7719 12.7719 k = 0.4397 0.4130 0.3894 ( 3249 PWs) bands (ev): -21.4394 -21.4394 -21.0690 -21.0690 -16.2507 -16.2507 -16.2327 -16.2327 -7.8242 -7.8242 -5.9539 -5.9539 -5.1853 -5.1853 -5.1380 -5.1380 -3.3468 -3.3468 -3.0841 -3.0841 -3.0348 -3.0348 0.1891 0.1891 0.2269 0.2270 1.8494 1.8494 1.8599 1.8602 2.8465 2.8465 3.1295 3.1295 8.6299 8.6299 8.6644 8.6657 9.6656 9.6656 12.7382 12.7382 k = 0.4310 0.4049 0.3817 ( 3249 PWs) bands (ev): -21.4406 -21.4406 -21.0689 -21.0689 -16.2497 -16.2497 -16.2318 -16.2317 -7.8197 -7.8197 -5.9500 -5.9500 -5.1786 -5.1786 -5.1357 -5.1356 -3.3563 -3.3563 -3.0906 -3.0906 -3.0412 -3.0412 0.1923 0.1923 0.2296 0.2298 1.8453 1.8453 1.8559 1.8562 2.8434 2.8434 3.1177 3.1177 8.6488 8.6488 8.6833 8.6848 9.6708 9.6708 12.6983 12.6983 k = 0.4224 0.3968 0.3741 ( 3231 PWs) bands (ev): -21.4421 -21.4421 -21.0688 -21.0688 -16.2486 -16.2486 -16.2307 -16.2307 -7.8147 -7.8147 -5.9457 -5.9457 -5.1712 -5.1712 -5.1330 -5.1330 -3.3670 -3.3670 -3.0978 -3.0978 -3.0484 -3.0483 0.1959 0.1959 0.2328 0.2330 1.8408 1.8408 1.8515 1.8518 2.8399 2.8399 3.1047 3.1047 8.6701 8.6701 8.7047 8.7063 9.6767 9.6767 12.6530 12.6530 k = 0.4138 0.3887 0.3665 ( 3231 PWs) bands (ev): -21.4436 -21.4436 -21.0686 -21.0686 -16.2475 -16.2475 -16.2295 -16.2295 -7.8090 -7.8090 -5.9410 -5.9410 -5.1630 -5.1630 -5.1301 -5.1300 -3.3787 -3.3787 -3.1058 -3.1058 -3.0563 -3.0563 0.1999 0.1999 0.2363 0.2365 1.8359 1.8359 1.8466 1.8470 2.8360 2.8360 3.0906 3.0906 8.6937 8.6937 8.7283 8.7301 9.6835 9.6835 12.6026 12.6026 k = 0.4052 0.3806 0.3588 ( 3231 PWs) bands (ev): -21.4454 -21.4454 -21.0684 -21.0684 -16.2462 -16.2462 -16.2282 -16.2282 -7.8027 -7.8027 -5.9359 -5.9359 -5.1542 -5.1542 -5.1269 -5.1268 -3.3915 -3.3915 -3.1145 -3.1145 -3.0651 -3.0650 0.2043 0.2043 0.2402 0.2404 1.8305 1.8305 1.8414 1.8418 2.8318 2.8318 3.0755 3.0755 8.7196 8.7196 8.7542 8.7562 9.6910 9.6910 12.5477 12.5477 k = 0.3966 0.3725 0.3512 ( 3219 PWs) bands (ev): -21.4472 -21.4472 -21.0682 -21.0682 -16.2448 -16.2448 -16.2268 -16.2268 -7.7957 -7.7957 -5.9306 -5.9306 -5.1448 -5.1448 -5.1234 -5.1233 -3.4053 -3.4053 -3.1240 -3.1240 -3.0745 -3.0745 0.2092 0.2092 0.2444 0.2447 1.8248 1.8248 1.8357 1.8362 2.8272 2.8272 3.0594 3.0594 8.7476 8.7476 8.7823 8.7845 9.6993 9.6993 12.4890 12.4890 k = 0.3879 0.3644 0.3436 ( 3219 PWs) bands (ev): -21.4493 -21.4493 -21.0680 -21.0680 -16.2432 -16.2432 -16.2253 -16.2253 -7.7881 -7.7881 -5.9251 -5.9251 -5.1348 -5.1348 -5.1197 -5.1196 -3.4199 -3.4199 -3.1342 -3.1342 -3.0847 -3.0846 0.2145 0.2145 0.2491 0.2493 1.8187 1.8187 1.8298 1.8303 2.8223 2.8223 3.0427 3.0427 8.7778 8.7778 8.8125 8.8148 9.7083 9.7083 12.4269 12.4269 k = 0.3793 0.3563 0.3359 ( 3218 PWs) bands (ev): -21.4515 -21.4515 -21.0677 -21.0677 -16.2416 -16.2416 -16.2236 -16.2236 -7.7798 -7.7798 -5.9193 -5.9193 -5.1244 -5.1244 -5.1157 -5.1157 -3.4355 -3.4355 -3.1451 -3.1451 -3.0955 -3.0955 0.2202 0.2202 0.2541 0.2544 1.8124 1.8124 1.8236 1.8241 2.8171 2.8171 3.0253 3.0253 8.8099 8.8099 8.8448 8.8472 9.7179 9.7179 12.3621 12.3621 k = 0.3707 0.3482 0.3283 ( 3218 PWs) bands (ev): -21.4538 -21.4538 -21.0674 -21.0674 -16.2399 -16.2399 -16.2219 -16.2219 -7.7708 -7.7708 -5.9134 -5.9134 -5.1136 -5.1136 -5.1115 -5.1115 -3.4517 -3.4517 -3.1566 -3.1566 -3.1070 -3.1070 0.2263 0.2263 0.2595 0.2598 1.8057 1.8057 1.8171 1.8177 2.8115 2.8115 3.0074 3.0074 8.8441 8.8441 8.8790 8.8816 9.7280 9.7280 12.2951 12.2951 k = 0.3621 0.3401 0.3207 ( 3215 PWs) bands (ev): -21.4563 -21.4563 -21.0670 -21.0670 -16.2381 -16.2381 -16.2201 -16.2201 -7.7610 -7.7610 -5.9073 -5.9073 -5.1071 -5.1071 -5.1025 -5.1025 -3.4687 -3.4687 -3.1687 -3.1687 -3.1191 -3.1191 0.2328 0.2328 0.2653 0.2656 1.7989 1.7989 1.8104 1.8110 2.8057 2.8057 2.9892 2.9892 8.8800 8.8800 8.9150 8.9178 9.7386 9.7386 12.2265 12.2265 k = 0.3534 0.3320 0.3130 ( 3221 PWs) bands (ev): -21.4589 -21.4589 -21.0666 -21.0666 -16.2362 -16.2362 -16.2182 -16.2182 -7.7506 -7.7506 -5.9012 -5.9012 -5.1026 -5.1025 -5.0911 -5.0911 -3.4863 -3.4863 -3.1814 -3.1814 -3.1319 -3.1318 0.2397 0.2397 0.2714 0.2717 1.7918 1.7918 1.8035 1.8041 2.7996 2.7996 2.9707 2.9707 8.9177 8.9177 8.9528 8.9557 9.7494 9.7494 12.1567 12.1567 k = 0.3448 0.3239 0.3054 ( 3221 PWs) bands (ev): -21.4617 -21.4617 -21.0661 -21.0661 -16.2342 -16.2342 -16.2162 -16.2162 -7.7395 -7.7395 -5.8950 -5.8950 -5.0978 -5.0978 -5.0797 -5.0797 -3.5043 -3.5043 -3.1947 -3.1947 -3.1451 -3.1450 0.2470 0.2470 0.2779 0.2783 1.7846 1.7846 1.7965 1.7971 2.7933 2.7933 2.9520 2.9520 8.9571 8.9571 8.9924 8.9954 9.7604 9.7604 12.0864 12.0864 k = 0.3362 0.3158 0.2978 ( 3212 PWs) bands (ev): -21.4646 -21.4646 -21.0656 -21.0656 -16.2322 -16.2322 -16.2142 -16.2142 -7.7278 -7.7278 -5.8889 -5.8889 -5.0929 -5.0929 -5.0681 -5.0681 -3.5229 -3.5229 -3.2084 -3.2084 -3.1589 -3.1588 0.2547 0.2547 0.2849 0.2852 1.7772 1.7772 1.7894 1.7900 2.7867 2.7867 2.9333 2.9333 8.9981 8.9981 9.0334 9.0366 9.7712 9.7712 12.0161 12.0161 k = 0.3276 0.3077 0.2901 ( 3218 PWs) bands (ev): -21.4676 -21.4676 -21.0651 -21.0651 -16.2301 -16.2301 -16.2121 -16.2121 -7.7153 -7.7153 -5.8827 -5.8827 -5.0878 -5.0878 -5.0567 -5.0567 -3.5417 -3.5417 -3.2226 -3.2226 -3.1732 -3.1731 0.2628 0.2628 0.2921 0.2925 1.7697 1.7697 1.7821 1.7828 2.7800 2.7800 2.9147 2.9147 9.0405 9.0405 9.0760 9.0792 9.7818 9.7818 11.9462 11.9462 k = 0.3190 0.2996 0.2825 ( 3233 PWs) bands (ev): -21.4708 -21.4708 -21.0645 -21.0645 -16.2279 -16.2279 -16.2099 -16.2099 -7.7022 -7.7022 -5.8766 -5.8766 -5.0826 -5.0826 -5.0453 -5.0453 -3.5608 -3.5608 -3.2373 -3.2373 -3.1880 -3.1878 0.2713 0.2713 0.2997 0.3001 1.7622 1.7622 1.7749 1.7756 2.7730 2.7730 2.8963 2.8963 9.0843 9.0843 9.1199 9.1233 9.7917 9.7917 11.8774 11.8774 k = 0.3103 0.2915 0.2749 ( 3221 PWs) bands (ev): -21.4740 -21.4740 -21.0638 -21.0638 -16.2256 -16.2256 -16.2076 -16.2076 -7.6884 -7.6884 -5.8706 -5.8706 -5.0773 -5.0773 -5.0342 -5.0342 -3.5800 -3.5800 -3.2523 -3.2523 -3.2031 -3.2030 0.2801 0.2801 0.3077 0.3081 1.7547 1.7547 1.7676 1.7683 2.7659 2.7659 2.8782 2.8782 9.1294 9.1294 9.1651 9.1686 9.8007 9.8007 11.8101 11.8101 k = 0.3017 0.2834 0.2672 ( 3215 PWs) bands (ev): -21.4773 -21.4773 -21.0631 -21.0631 -16.2233 -16.2233 -16.2053 -16.2053 -7.6739 -7.6739 -5.8647 -5.8647 -5.0719 -5.0719 -5.0234 -5.0234 -3.5993 -3.5993 -3.2677 -3.2677 -3.2186 -3.2185 0.2893 0.2893 0.3161 0.3165 1.7471 1.7471 1.7603 1.7611 2.7587 2.7587 2.8603 2.8603 9.1755 9.1756 9.2115 9.2150 9.8085 9.8085 11.7449 11.7449 k = 0.2931 0.2753 0.2596 ( 3215 PWs) bands (ev): -21.4808 -21.4808 -21.0623 -21.0623 -16.2210 -16.2210 -16.2030 -16.2029 -7.6589 -7.6589 -5.8590 -5.8590 -5.0664 -5.0664 -5.0130 -5.0130 -3.6186 -3.6186 -3.2834 -3.2834 -3.2345 -3.2343 0.2988 0.2988 0.3247 0.3251 1.7396 1.7396 1.7531 1.7539 2.7513 2.7513 2.8429 2.8429 9.2228 9.2228 9.2588 9.2625 9.8148 9.8148 11.6822 11.6822 k = 0.2845 0.2672 0.2520 ( 3215 PWs) bands (ev): -21.4843 -21.4843 -21.0615 -21.0615 -16.2186 -16.2186 -16.2006 -16.2006 -7.6433 -7.6433 -5.8534 -5.8534 -5.0608 -5.0608 -5.0030 -5.0030 -3.6377 -3.6377 -3.2994 -3.2994 -3.2506 -3.2504 0.3086 0.3086 0.3337 0.3341 1.7321 1.7321 1.7459 1.7467 2.7438 2.7438 2.8260 2.8260 9.2709 9.2709 9.3071 9.3108 9.8191 9.8191 11.6226 11.6226 k = 0.2759 0.2591 0.2443 ( 3209 PWs) bands (ev): -21.4879 -21.4879 -21.0607 -21.0607 -16.2162 -16.2162 -16.1981 -16.1981 -7.6271 -7.6271 -5.8480 -5.8480 -5.0552 -5.0552 -4.9937 -4.9937 -3.6565 -3.6565 -3.3155 -3.3155 -3.2670 -3.2668 0.3187 0.3187 0.3430 0.3434 1.7247 1.7247 1.7389 1.7397 2.7362 2.7362 2.8096 2.8096 9.3198 9.3198 9.3562 9.3600 9.8211 9.8211 11.5666 11.5666 k = 0.2672 0.2510 0.2367 ( 3209 PWs) bands (ev): -21.4915 -21.4915 -21.0598 -21.0598 -16.2137 -16.2137 -16.1957 -16.1957 -7.6104 -7.6104 -5.8428 -5.8428 -5.0495 -5.0495 -4.9849 -4.9849 -3.6750 -3.6750 -3.3319 -3.3319 -3.2836 -3.2834 0.3291 0.3291 0.3526 0.3530 1.7175 1.7175 1.7319 1.7327 2.7286 2.7286 2.7937 2.7937 9.3694 9.3694 9.4060 9.4098 9.8204 9.8204 11.5145 11.5145 k = 0.2586 0.2429 0.2290 ( 3212 PWs) bands (ev): -21.4952 -21.4952 -21.0588 -21.0588 -16.2112 -16.2112 -16.1932 -16.1932 -7.5932 -7.5932 -5.8378 -5.8378 -5.0438 -5.0438 -4.9769 -4.9769 -3.6932 -3.6932 -3.3483 -3.3483 -3.3003 -3.3001 0.3397 0.3397 0.3624 0.3628 1.7103 1.7103 1.7251 1.7259 2.7210 2.7210 2.7784 2.7784 9.4195 9.4195 9.4563 9.4602 9.8169 9.8169 11.4667 11.4667 k = 0.2500 0.2348 0.2214 ( 3212 PWs) bands (ev): -21.4989 -21.4989 -21.0579 -21.0579 -16.2088 -16.2088 -16.1907 -16.1907 -7.5756 -7.5756 -5.8330 -5.8330 -5.0381 -5.0381 -4.9695 -4.9695 -3.7108 -3.7108 -3.3648 -3.3648 -3.3172 -3.3170 0.3506 0.3506 0.3725 0.3729 1.7033 1.7033 1.7184 1.7193 2.7133 2.7133 2.7637 2.7637 9.4700 9.4700 9.5071 9.5110 9.8102 9.8102 11.4235 11.4235 k = 0.2414 0.2267 0.2138 ( 3224 PWs) bands (ev): -21.5027 -21.5027 -21.0568 -21.0568 -16.2063 -16.2063 -16.1882 -16.1882 -7.5576 -7.5576 -5.8285 -5.8285 -5.0324 -5.0324 -4.9630 -4.9630 -3.7279 -3.7279 -3.3814 -3.3814 -3.3341 -3.3339 0.3617 0.3617 0.3828 0.3832 1.6964 1.6964 1.7119 1.7128 2.7057 2.7057 2.7497 2.7497 9.5207 9.5207 9.5581 9.5621 9.8003 9.8003 11.3851 11.3851 k = 0.2328 0.2186 0.2061 ( 3230 PWs) bands (ev): -21.5065 -21.5065 -21.0558 -21.0558 -16.2038 -16.2038 -16.1858 -16.1857 -7.5393 -7.5393 -5.8243 -5.8243 -5.0267 -5.0267 -4.9573 -4.9573 -3.7444 -3.7443 -3.3979 -3.3979 -3.3511 -3.3508 0.3729 0.3729 0.3933 0.3937 1.6898 1.6898 1.7056 1.7065 2.6981 2.6981 2.7362 2.7362 9.5716 9.5716 9.6093 9.6133 9.7871 9.7871 11.3515 11.3515 k = 0.2241 0.2105 0.1985 ( 3230 PWs) bands (ev): -21.5103 -21.5103 -21.0547 -21.0547 -16.2013 -16.2013 -16.1833 -16.1833 -7.5207 -7.5207 -5.8203 -5.8203 -5.0211 -5.0210 -4.9524 -4.9524 -3.7601 -3.7601 -3.4144 -3.4144 -3.3680 -3.3677 0.3843 0.3843 0.4039 0.4043 1.6833 1.6833 1.6995 1.7004 2.6905 2.6905 2.7234 2.7234 9.6222 9.6222 9.6605 9.6645 9.7707 9.7707 11.3226 11.3226 k = 0.2155 0.2024 0.1909 ( 3224 PWs) bands (ev): -21.5141 -21.5141 -21.0536 -21.0536 -16.1989 -16.1989 -16.1808 -16.1808 -7.5018 -7.5018 -5.8165 -5.8165 -5.0155 -5.0154 -4.9484 -4.9484 -3.7752 -3.7752 -3.4307 -3.4307 -3.3848 -3.3845 0.3958 0.3958 0.4147 0.4151 1.6770 1.6770 1.6936 1.6945 2.6830 2.6830 2.7113 2.7113 9.6719 9.6719 9.7117 9.7157 9.7521 9.7521 11.2984 11.2984 k = 0.2069 0.1944 0.1832 ( 3224 PWs) bands (ev): -21.5178 -21.5178 -21.0525 -21.0525 -16.1964 -16.1964 -16.1784 -16.1784 -7.4829 -7.4829 -5.8131 -5.8131 -5.0099 -5.0098 -4.9452 -4.9452 -3.7895 -3.7895 -3.4469 -3.4469 -3.4015 -3.4012 0.4073 0.4073 0.4256 0.4260 1.6710 1.6710 1.6880 1.6888 2.6757 2.6757 2.6998 2.6998 9.7116 9.7116 9.7404 9.7404 9.7626 9.7666 11.2784 11.2784 k = 0.1983 0.1863 0.1756 ( 3224 PWs) bands (ev): -21.5215 -21.5215 -21.0514 -21.0514 -16.1940 -16.1940 -16.1760 -16.1760 -7.4638 -7.4638 -5.8099 -5.8099 -5.0044 -5.0044 -4.9428 -4.9428 -3.8030 -3.8030 -3.4629 -3.4629 -3.4180 -3.4177 0.4189 0.4189 0.4365 0.4369 1.6651 1.6651 1.6825 1.6834 2.6684 2.6684 2.6888 2.6888 9.6987 9.6987 9.7784 9.7784 9.8131 9.8171 11.2624 11.2624 k = 0.1897 0.1782 0.1680 ( 3218 PWs) bands (ev): -21.5252 -21.5252 -21.0502 -21.0502 -16.1917 -16.1917 -16.1736 -16.1736 -7.4448 -7.4448 -5.8070 -5.8070 -4.9990 -4.9990 -4.9412 -4.9412 -3.8157 -3.8157 -3.4786 -3.4786 -3.4343 -3.4340 0.4305 0.4305 0.4475 0.4479 1.6596 1.6596 1.6773 1.6782 2.6613 2.6613 2.6785 2.6785 9.6727 9.6727 9.8269 9.8269 9.8632 9.8671 11.2498 11.2498 k = 0.1810 0.1701 0.1603 ( 3209 PWs) bands (ev): -21.5288 -21.5288 -21.0491 -21.0491 -16.1894 -16.1894 -16.1713 -16.1713 -7.4258 -7.4258 -5.8044 -5.8044 -4.9937 -4.9936 -4.9403 -4.9403 -3.8276 -3.8276 -3.4940 -3.4940 -3.4503 -3.4500 0.4420 0.4420 0.4584 0.4588 1.6542 1.6542 1.6723 1.6732 2.6543 2.6543 2.6687 2.6687 9.6441 9.6441 9.8757 9.8757 9.9125 9.9164 11.2402 11.2402 k = 0.1724 0.1620 0.1527 ( 3209 PWs) bands (ev): -21.5324 -21.5324 -21.0479 -21.0479 -16.1871 -16.1871 -16.1690 -16.1690 -7.4070 -7.4070 -5.8021 -5.8021 -4.9885 -4.9885 -4.9401 -4.9401 -3.8388 -3.8388 -3.5090 -3.5090 -3.4660 -3.4657 0.4534 0.4534 0.4692 0.4696 1.6491 1.6491 1.6676 1.6684 2.6475 2.6475 2.6595 2.6595 9.6141 9.6141 9.9238 9.9238 9.9610 9.9649 11.2332 11.2332 k = 0.1638 0.1539 0.1451 ( 3209 PWs) bands (ev): -21.5358 -21.5358 -21.0468 -21.0468 -16.1849 -16.1849 -16.1668 -16.1668 -7.3883 -7.3883 -5.8000 -5.8000 -4.9835 -4.9834 -4.9406 -4.9406 -3.8491 -3.8491 -3.5236 -3.5236 -3.4814 -3.4810 0.4646 0.4646 0.4800 0.4804 1.6442 1.6442 1.6631 1.6639 2.6409 2.6409 2.6508 2.6508 9.5832 9.5832 9.9710 9.9710 10.0086 10.0124 11.2282 11.2282 k = 0.1552 0.1458 0.1374 ( 3209 PWs) bands (ev): -21.5392 -21.5392 -21.0457 -21.0457 -16.1828 -16.1828 -16.1647 -16.1647 -7.3700 -7.3700 -5.7981 -5.7981 -4.9786 -4.9785 -4.9416 -4.9416 -3.8587 -3.8586 -3.5378 -3.5378 -3.4963 -3.4960 0.4757 0.4757 0.4906 0.4909 1.6396 1.6396 1.6588 1.6596 2.6346 2.6346 2.6427 2.6427 9.5520 9.5520 10.0172 10.0172 10.0550 10.0588 11.2248 11.2248 k = 0.1466 0.1377 0.1298 ( 3215 PWs) bands (ev): -21.5425 -21.5425 -21.0446 -21.0446 -16.1807 -16.1807 -16.1626 -16.1626 -7.3521 -7.3521 -5.7966 -5.7966 -4.9738 -4.9737 -4.9432 -4.9432 -3.8675 -3.8675 -3.5515 -3.5515 -3.5107 -3.5104 0.4865 0.4865 0.5009 0.5013 1.6352 1.6353 1.6548 1.6556 2.6284 2.6284 2.6350 2.6350 9.5209 9.5209 10.0622 10.0622 10.1002 10.1038 11.2227 11.2227 k = 0.1379 0.1296 0.1222 ( 3221 PWs) bands (ev): -21.5456 -21.5456 -21.0435 -21.0435 -16.1787 -16.1787 -16.1607 -16.1606 -7.3346 -7.3346 -5.7952 -5.7952 -4.9692 -4.9691 -4.9451 -4.9451 -3.8756 -3.8756 -3.5647 -3.5647 -3.5247 -3.5243 0.4971 0.4971 0.5111 0.5114 1.6311 1.6311 1.6511 1.6518 2.6225 2.6225 2.6278 2.6278 9.4903 9.4903 10.1057 10.1057 10.1440 10.1475 11.2214 11.2214 k = 0.1293 0.1215 0.1145 ( 3221 PWs) bands (ev): -21.5486 -21.5486 -21.0425 -21.0425 -16.1768 -16.1768 -16.1588 -16.1588 -7.3177 -7.3177 -5.7941 -5.7941 -4.9648 -4.9647 -4.9474 -4.9474 -3.8830 -3.8829 -3.5773 -3.5773 -3.5380 -3.5377 0.5073 0.5073 0.5209 0.5212 1.6273 1.6273 1.6475 1.6483 2.6168 2.6168 2.6212 2.6212 9.4604 9.4604 10.1477 10.1477 10.1862 10.1896 11.2208 11.2208 k = 0.1207 0.1134 0.1069 ( 3212 PWs) bands (ev): -21.5515 -21.5515 -21.0415 -21.0415 -16.1750 -16.1750 -16.1570 -16.1569 -7.3014 -7.3014 -5.7932 -5.7932 -4.9606 -4.9605 -4.9500 -4.9500 -3.8897 -3.8897 -3.5893 -3.5893 -3.5508 -3.5505 0.5171 0.5171 0.5303 0.5306 1.6237 1.6237 1.6443 1.6450 2.6113 2.6113 2.6150 2.6150 9.4316 9.4316 10.1879 10.1879 10.2267 10.2299 11.2206 11.2206 k = 0.1121 0.1053 0.0993 ( 3218 PWs) bands (ev): -21.5542 -21.5542 -21.0405 -21.0405 -16.1733 -16.1733 -16.1553 -16.1552 -7.2858 -7.2858 -5.7924 -5.7924 -4.9566 -4.9565 -4.9527 -4.9527 -3.8958 -3.8958 -3.6006 -3.6006 -3.5629 -3.5626 0.5265 0.5265 0.5394 0.5397 1.6204 1.6204 1.6412 1.6419 2.6061 2.6061 2.6093 2.6093 9.4041 9.4041 10.2263 10.2263 10.2653 10.2684 11.2205 11.2205 k = 0.1034 0.0972 0.0916 ( 3215 PWs) bands (ev): -21.5567 -21.5567 -21.0396 -21.0396 -16.1717 -16.1717 -16.1536 -16.1536 -7.2710 -7.2710 -5.7919 -5.7919 -4.9556 -4.9556 -4.9528 -4.9527 -3.9013 -3.9013 -3.6113 -3.6112 -3.5743 -3.5740 0.5354 0.5354 0.5480 0.5483 1.6173 1.6173 1.6384 1.6391 2.6012 2.6012 2.6041 2.6041 9.3781 9.3781 10.2626 10.2626 10.3018 10.3048 11.2199 11.2199 k = 0.0948 0.0891 0.0840 ( 3215 PWs) bands (ev): -21.5591 -21.5591 -21.0388 -21.0388 -16.1702 -16.1702 -16.1522 -16.1521 -7.2570 -7.2570 -5.7914 -5.7914 -4.9585 -4.9585 -4.9492 -4.9492 -3.9063 -3.9063 -3.6212 -3.6212 -3.5849 -3.5847 0.5437 0.5437 0.5561 0.5564 1.6144 1.6144 1.6359 1.6365 2.5965 2.5965 2.5993 2.5993 9.3538 9.3538 10.2968 10.2968 10.3362 10.3390 11.2087 11.2088 k = 0.0862 0.0810 0.0763 ( 3215 PWs) bands (ev): -21.5613 -21.5613 -21.0379 -21.0379 -16.1689 -16.1689 -16.1508 -16.1508 -7.2440 -7.2440 -5.7911 -5.7911 -4.9614 -4.9614 -4.9460 -4.9459 -3.9107 -3.9107 -3.6303 -3.6303 -3.5948 -3.5946 0.5516 0.5516 0.5637 0.5639 1.6119 1.6119 1.6336 1.6341 2.5921 2.5921 2.5951 2.5951 9.3313 9.3313 10.3286 10.3286 10.3683 10.3709 11.1811 11.1811 k = 0.0776 0.0729 0.0687 ( 3215 PWs) bands (ev): -21.5634 -21.5634 -21.0372 -21.0372 -16.1676 -16.1676 -16.1495 -16.1495 -7.2320 -7.2320 -5.7910 -5.7910 -4.9641 -4.9641 -4.9429 -4.9428 -3.9147 -3.9147 -3.6387 -3.6387 -3.6039 -3.6036 0.5588 0.5588 0.5707 0.5709 1.6095 1.6095 1.6315 1.6320 2.5881 2.5881 2.5912 2.5912 9.3107 9.3107 10.3580 10.3580 10.3979 10.4002 11.1549 11.1549 k = 0.0690 0.0648 0.0611 ( 3212 PWs) bands (ev): -21.5652 -21.5652 -21.0365 -21.0365 -16.1665 -16.1665 -16.1484 -16.1484 -7.2211 -7.2211 -5.7909 -5.7909 -4.9668 -4.9668 -4.9402 -4.9401 -3.9181 -3.9181 -3.6463 -3.6463 -3.6121 -3.6119 0.5653 0.5653 0.5771 0.5773 1.6075 1.6075 1.6296 1.6301 2.5845 2.5845 2.5878 2.5878 9.2921 9.2921 10.3847 10.3847 10.4248 10.4270 11.1313 11.1313 k = 0.0603 0.0567 0.0534 ( 3206 PWs) bands (ev): -21.5668 -21.5668 -21.0359 -21.0359 -16.1654 -16.1654 -16.1474 -16.1474 -7.2113 -7.2113 -5.7908 -5.7908 -4.9692 -4.9692 -4.9377 -4.9377 -3.9211 -3.9211 -3.6530 -3.6530 -3.6194 -3.6192 0.5712 0.5712 0.5828 0.5830 1.6056 1.6056 1.6280 1.6284 2.5812 2.5812 2.5848 2.5848 9.2756 9.2756 10.4086 10.4086 10.4490 10.4510 11.1104 11.1104 k = 0.0517 0.0486 0.0458 ( 3212 PWs) bands (ev): -21.5683 -21.5683 -21.0354 -21.0354 -16.1646 -16.1646 -16.1465 -16.1465 -7.2027 -7.2027 -5.7908 -5.7908 -4.9714 -4.9714 -4.9356 -4.9355 -3.9237 -3.9237 -3.6589 -3.6589 -3.6258 -3.6257 0.5764 0.5764 0.5878 0.5880 1.6040 1.6040 1.6266 1.6269 2.5783 2.5783 2.5821 2.5821 9.2613 9.2613 10.4297 10.4297 10.4704 10.4720 11.0922 11.0922 k = 0.0431 0.0405 0.0382 ( 3224 PWs) bands (ev): -21.5695 -21.5695 -21.0350 -21.0350 -16.1638 -16.1638 -16.1457 -16.1457 -7.1953 -7.1953 -5.7909 -5.7909 -4.9734 -4.9734 -4.9338 -4.9337 -3.9258 -3.9258 -3.6639 -3.6639 -3.6313 -3.6311 0.5808 0.5808 0.5921 0.5923 1.6027 1.6027 1.6254 1.6257 2.5759 2.5759 2.5799 2.5799 9.2491 9.2491 10.4477 10.4477 10.4886 10.4900 11.0768 11.0768 k = 0.0345 0.0324 0.0305 ( 3224 PWs) bands (ev): -21.5705 -21.5705 -21.0346 -21.0346 -16.1632 -16.1632 -16.1451 -16.1451 -7.1892 -7.1892 -5.7909 -5.7909 -4.9750 -4.9750 -4.9322 -4.9322 -3.9276 -3.9276 -3.6681 -3.6681 -3.6358 -3.6357 0.5844 0.5844 0.5957 0.5958 1.6016 1.6016 1.6244 1.6247 2.5739 2.5739 2.5781 2.5781 9.2390 9.2390 10.4626 10.4626 10.5038 10.5050 11.0641 11.0641 k = 0.0259 0.0243 0.0229 ( 3227 PWs) bands (ev): -21.5713 -21.5713 -21.0343 -21.0343 -16.1627 -16.1627 -16.1446 -16.1446 -7.1845 -7.1845 -5.7910 -5.7910 -4.9763 -4.9763 -4.9310 -4.9310 -3.9289 -3.9289 -3.6713 -3.6713 -3.6393 -3.6392 0.5873 0.5873 0.5985 0.5986 1.6007 1.6007 1.6237 1.6239 2.5723 2.5723 2.5766 2.5766 9.2313 9.2313 10.4744 10.4744 10.5158 10.5166 11.0542 11.0542 k = 0.0172 0.0162 0.0153 ( 3239 PWs) bands (ev): -21.5718 -21.5718 -21.0341 -21.0341 -16.1624 -16.1624 -16.1443 -16.1443 -7.1810 -7.1810 -5.7910 -5.7910 -4.9772 -4.9772 -4.9302 -4.9302 -3.9299 -3.9299 -3.6736 -3.6736 -3.6418 -3.6418 0.5893 0.5893 0.6005 0.6006 1.6001 1.6001 1.6232 1.6233 2.5712 2.5712 2.5756 2.5756 9.2257 9.2257 10.4828 10.4828 10.5244 10.5250 11.0472 11.0472 k = 0.0086 0.0081 0.0076 ( 3233 PWs) bands (ev): -21.5722 -21.5722 -21.0340 -21.0340 -16.1622 -16.1622 -16.1441 -16.1441 -7.1790 -7.1790 -5.7911 -5.7911 -4.9778 -4.9778 -4.9297 -4.9297 -3.9304 -3.9304 -3.6750 -3.6750 -3.6433 -3.6433 0.5906 0.5906 0.6017 0.6018 1.5998 1.5998 1.6229 1.6229 2.5705 2.5705 2.5750 2.5750 9.2223 9.2223 10.4879 10.4879 10.5297 10.5300 11.0429 11.0429 k = 0.0000 0.0000 0.0000 ( 3233 PWs) bands (ev): -21.5723 -21.5723 -21.0339 -21.0339 -16.1621 -16.1621 -16.1440 -16.1440 -7.1783 -7.1783 -5.7911 -5.7911 -4.9780 -4.9780 -4.9295 -4.9295 -3.9306 -3.9306 -3.6755 -3.6755 -3.6438 -3.6438 0.5910 0.5910 0.6022 0.6022 1.5996 1.5996 1.6228 1.6228 2.5703 2.5703 2.5748 2.5748 9.2212 9.2212 10.4896 10.4896 10.5315 10.5315 11.0415 11.0415 k = 0.0000 0.0000 0.0000 ( 3233 PWs) bands (ev): -21.5723 -21.5723 -21.0339 -21.0339 -16.1621 -16.1621 -16.1440 -16.1440 -7.1783 -7.1783 -5.7911 -5.7911 -4.9780 -4.9780 -4.9295 -4.9295 -3.9306 -3.9306 -3.6755 -3.6755 -3.6438 -3.6438 0.5910 0.5910 0.6022 0.6022 1.5996 1.5996 1.6228 1.6228 2.5703 2.5703 2.5748 2.5748 9.2212 9.2212 10.4896 10.4896 10.5315 10.5315 11.0415 11.0415 k = 0.0096-0.0006-0.0102 ( 3235 PWs) bands (ev): -21.5721 -21.5721 -21.0340 -21.0340 -16.1622 -16.1621 -16.1441 -16.1441 -7.1790 -7.1785 -5.7935 -5.7886 -4.9845 -4.9728 -4.9290 -4.9289 -3.9359 -3.9252 -3.6768 -3.6728 -3.6432 -3.6431 0.5903 0.5909 0.6018 0.6018 1.5988 1.5992 1.6221 1.6221 2.5703 2.5718 2.5746 2.5748 9.2232 9.2239 10.4879 10.4888 10.5303 10.5303 11.0435 11.0435 k = 0.0193-0.0012-0.0205 ( 3239 PWs) bands (ev): -21.5717 -21.5717 -21.0343 -21.0343 -16.1623 -16.1623 -16.1442 -16.1442 -7.1806 -7.1797 -5.7960 -5.7862 -4.9920 -4.9693 -4.9278 -4.9269 -3.9409 -3.9198 -3.6767 -3.6692 -3.6413 -3.6408 0.5889 0.5901 0.6008 0.6008 1.5966 1.5973 1.6203 1.6204 2.5715 2.5731 2.5749 2.5760 9.2299 9.2314 10.4837 10.4856 10.5266 10.5268 11.0490 11.0495 k = 0.0289-0.0018-0.0307 ( 3225 PWs) bands (ev): -21.5709 -21.5709 -21.0349 -21.0349 -16.1627 -16.1625 -16.1445 -16.1445 -7.1831 -7.1817 -5.7986 -5.7837 -5.0002 -4.9675 -4.9261 -4.9236 -3.9455 -3.9144 -3.6753 -3.6652 -3.6381 -3.6364 0.5867 0.5886 0.5990 0.5992 1.5925 1.5937 1.6178 1.6181 2.5721 2.5723 2.5772 2.5809 9.2412 9.2436 10.4769 10.4798 10.5208 10.5214 11.0577 11.0587 k = 0.0385-0.0024-0.0410 ( 3219 PWs) bands (ev): -21.5698 -21.5698 -21.0356 -21.0356 -16.1631 -16.1629 -16.1449 -16.1449 -7.1865 -7.1847 -5.8011 -5.7813 -5.0089 -4.9671 -4.9241 -4.9191 -3.9496 -3.9090 -3.6729 -3.6615 -3.6333 -3.6294 0.5836 0.5863 0.5965 0.5970 1.5863 1.5878 1.6154 1.6159 2.5709 2.5711 2.5821 2.5875 9.2571 9.2603 10.4673 10.4710 10.5136 10.5148 11.0692 11.0708 k = 0.0482-0.0030-0.0512 ( 3217 PWs) bands (ev): -21.5685 -21.5685 -21.0365 -21.0365 -16.1636 -16.1634 -16.1454 -16.1453 -7.1907 -7.1887 -5.8037 -5.7788 -5.0179 -4.9676 -4.9219 -4.9140 -3.9532 -3.9036 -3.6698 -3.6581 -3.6266 -3.6199 0.5796 0.5830 0.5934 0.5942 1.5778 1.5797 1.6134 1.6140 2.5691 2.5696 2.5887 2.5955 9.2774 9.2814 10.4548 10.4592 10.5054 10.5073 11.0829 11.0854 k = 0.0578-0.0036-0.0615 ( 3213 PWs) bands (ev): -21.5669 -21.5668 -21.0376 -21.0376 -16.1643 -16.1640 -16.1461 -16.1459 -7.1958 -7.1934 -5.8063 -5.7764 -5.0271 -4.9688 -4.9196 -4.9087 -3.9562 -3.8983 -3.6663 -3.6550 -3.6180 -3.6079 0.5744 0.5787 0.5897 0.5910 1.5674 1.5695 1.6118 1.6125 2.5670 2.5677 2.5967 2.6048 9.3019 9.3068 10.4396 10.4445 10.4966 10.4991 11.0979 11.1015 k = 0.0675-0.0042-0.0717 ( 3213 PWs) bands (ev): -21.5650 -21.5649 -21.0389 -21.0389 -16.1652 -16.1648 -16.1468 -16.1465 -7.2017 -7.1991 -5.8090 -5.7740 -5.0364 -4.9703 -4.9173 -4.9033 -3.9585 -3.8931 -3.6627 -3.6519 -3.6072 -3.5940 0.5679 0.5730 0.5857 0.5873 1.5556 1.5579 1.6106 1.6113 2.5646 2.5655 2.6060 2.6151 9.3303 9.3361 10.4222 10.4272 10.4874 10.4904 11.1135 11.1183 k = 0.0771-0.0048-0.0819 ( 3217 PWs) bands (ev): -21.5628 -21.5627 -21.0404 -21.0404 -16.1662 -16.1656 -16.1477 -16.1472 -7.2083 -7.2056 -5.8118 -5.7716 -5.0457 -4.9719 -4.9150 -4.8983 -3.9600 -3.8878 -3.6591 -3.6485 -3.5944 -3.5784 0.5601 0.5658 0.5814 0.5831 1.5430 1.5454 1.6095 1.6104 2.5620 2.5631 2.6162 2.6263 9.3623 9.3692 10.4031 10.4077 10.4777 10.4810 11.1286 11.1346 k = 0.0867-0.0054-0.0922 ( 3219 PWs) bands (ev): -21.5604 -21.5603 -21.0420 -21.0420 -16.1673 -16.1666 -16.1486 -16.1479 -7.2157 -7.2128 -5.8146 -5.7692 -5.0549 -4.9735 -4.9126 -4.8935 -3.9607 -3.8825 -3.6553 -3.6448 -3.5799 -3.5614 0.5508 0.5570 0.5769 0.5786 1.5299 1.5324 1.6086 1.6095 2.5592 2.5605 2.6272 2.6382 9.3975 9.4056 10.3827 10.3868 10.4674 10.4707 11.1423 11.1493 k = 0.0964-0.0060-0.1024 ( 3221 PWs) bands (ev): -21.5577 -21.5576 -21.0438 -21.0438 -16.1687 -16.1677 -16.1496 -16.1487 -7.2238 -7.2209 -5.8175 -5.7669 -5.0639 -4.9751 -4.9103 -4.8892 -3.9607 -3.8772 -3.6514 -3.6406 -3.5638 -3.5432 0.5400 0.5465 0.5721 0.5737 1.5169 1.5193 1.6079 1.6088 2.5564 2.5578 2.6388 2.6506 9.4355 9.4448 10.3617 10.3648 10.4563 10.4596 11.1541 11.1617 k = 0.1060-0.0066-0.1127 ( 3219 PWs) bands (ev): -21.5548 -21.5547 -21.0457 -21.0457 -16.1701 -16.1689 -16.1507 -16.1495 -7.2326 -7.2296 -5.8205 -5.7646 -5.0728 -4.9765 -4.9081 -4.8855 -3.9600 -3.8719 -3.6473 -3.6359 -3.5463 -3.5241 0.5276 0.5343 0.5670 0.5684 1.5042 1.5067 1.6073 1.6083 2.5534 2.5550 2.6510 2.6634 9.4755 9.4864 10.3407 10.3424 10.4445 10.4475 11.1641 11.1718 k = 0.1156-0.0072-0.1229 ( 3221 PWs) bands (ev): -21.5517 -21.5516 -21.0477 -21.0477 -16.1718 -16.1703 -16.1518 -16.1503 -7.2420 -7.2389 -5.8235 -5.7624 -5.0814 -4.9777 -4.9059 -4.8823 -3.9585 -3.8667 -3.6428 -3.6306 -3.5278 -3.5041 0.5136 0.5206 0.5616 0.5628 1.4923 1.4948 1.6068 1.6078 2.5506 2.5522 2.6635 2.6764 9.5168 9.5294 10.3200 10.3207 10.4319 10.4342 11.1723 11.1798 k = 0.1253-0.0078-0.1331 ( 3215 PWs) bands (ev): -21.5484 -21.5483 -21.0498 -21.0498 -16.1736 -16.1718 -16.1529 -16.1512 -7.2520 -7.2488 -5.8266 -5.7603 -5.0897 -4.9787 -4.9038 -4.8796 -3.9565 -3.8616 -3.6378 -3.6247 -3.5085 -3.4834 0.4981 0.5052 0.5557 0.5569 1.4814 1.4840 1.6065 1.6076 2.5478 2.5496 2.6762 2.6897 9.5582 9.5730 10.2991 10.3021 10.4184 10.4199 11.1791 11.1865 k = 0.1349-0.0084-0.1434 ( 3213 PWs) bands (ev): -21.5450 -21.5449 -21.0520 -21.0520 -16.1755 -16.1735 -16.1541 -16.1521 -7.2626 -7.2593 -5.8297 -5.7582 -5.0976 -4.9794 -4.9017 -4.8777 -3.9538 -3.8567 -3.6323 -3.6181 -3.4885 -3.4623 0.4811 0.4882 0.5495 0.5507 1.4717 1.4744 1.6063 1.6075 2.5451 2.5470 2.6891 2.7030 9.5985 9.6158 10.2803 10.2864 10.4040 10.4046 11.1849 11.1920 k = 0.1446-0.0090-0.1536 ( 3211 PWs) bands (ev): -21.5414 -21.5413 -21.0543 -21.0543 -16.1776 -16.1753 -16.1554 -16.1530 -7.2737 -7.2702 -5.8328 -5.7563 -5.1051 -4.9799 -4.8997 -4.8763 -3.9508 -3.8520 -3.6262 -3.6108 -3.4680 -3.4408 0.4628 0.4699 0.5428 0.5443 1.4635 1.4662 1.6064 1.6076 2.5426 2.5447 2.7021 2.7162 9.6358 9.6560 10.2647 10.2751 10.3875 10.3899 11.1898 11.1967 k = 0.1542-0.0097-0.1639 ( 3207 PWs) bands (ev): -21.5376 -21.5375 -21.0566 -21.0566 -16.1798 -16.1772 -16.1566 -16.1540 -7.2854 -7.2815 -5.8359 -5.7544 -5.1121 -4.9800 -4.8977 -4.8755 -3.9473 -3.8477 -3.6194 -3.6027 -3.4472 -3.4191 0.4432 0.4502 0.5357 0.5376 1.4569 1.4597 1.6066 1.6079 2.5404 2.5426 2.7151 2.7295 9.6681 9.6914 10.2538 10.2695 10.3700 10.3759 11.1941 11.2008 k = 0.1638-0.0103-0.1741 ( 3207 PWs) bands (ev): -21.5338 -21.5337 -21.0589 -21.0589 -16.1822 -16.1793 -16.1579 -16.1550 -7.2974 -7.2931 -5.8390 -5.7527 -5.1186 -4.9799 -4.8958 -4.8754 -3.9436 -3.8437 -3.6120 -3.5938 -3.4263 -3.3974 0.4226 0.4295 0.5282 0.5306 1.4519 1.4549 1.6071 1.6084 2.5385 2.5407 2.7281 2.7426 9.6931 9.7195 10.2480 10.2704 10.3528 10.3642 11.1978 11.2044 k = 0.1735-0.0109-0.1844 ( 3209 PWs) bands (ev): -21.5299 -21.5298 -21.0613 -21.0612 -16.1847 -16.1815 -16.1591 -16.1559 -7.3099 -7.3051 -5.8420 -5.7511 -5.1246 -4.9795 -4.8940 -4.8759 -3.9398 -3.8403 -3.6038 -3.5843 -3.4054 -3.3758 0.4011 0.4079 0.5204 0.5232 1.4485 1.4518 1.6078 1.6092 2.5369 2.5393 2.7409 2.7555 9.7089 9.7380 10.2452 10.2752 10.3401 10.3591 11.2010 11.2074 k = 0.1831-0.0115-0.1946 ( 3213 PWs) bands (ev): -21.5259 -21.5258 -21.0636 -21.0635 -16.1873 -16.1839 -16.1604 -16.1570 -7.3226 -7.3173 -5.8450 -5.7498 -5.1301 -4.9789 -4.8923 -4.8768 -3.9359 -3.8375 -3.5948 -3.5739 -3.3847 -3.3543 0.3791 0.3857 0.5123 0.5156 1.4469 1.4504 1.6088 1.6102 2.5358 2.5382 2.7536 2.7683 9.7146 9.7455 10.2397 10.2723 10.3440 10.3674 11.2037 11.2100 k = 0.1927-0.0121-0.2048 ( 3213 PWs) bands (ev): -21.5219 -21.5218 -21.0659 -21.0658 -16.1900 -16.1864 -16.1616 -16.1580 -7.3357 -7.3297 -5.8479 -5.7485 -5.1349 -4.9779 -4.8907 -4.8783 -3.9321 -3.8352 -3.5851 -3.5629 -3.3642 -3.3333 0.3566 0.3631 0.5039 0.5076 1.4469 1.4507 1.6100 1.6114 2.5351 2.5376 2.7661 2.7808 9.7106 9.7423 10.2266 10.2551 10.3709 10.3933 11.2059 11.2120 k = 0.2024-0.0127-0.2151 ( 3213 PWs) bands (ev): -21.5179 -21.5178 -21.0681 -21.0681 -16.1927 -16.1890 -16.1628 -16.1590 -7.3489 -7.3423 -5.8507 -5.7475 -5.1392 -4.9767 -4.8892 -4.8802 -3.9285 -3.8335 -3.5747 -3.5512 -3.3442 -3.3127 0.3341 0.3403 0.4952 0.4994 1.4485 1.4527 1.6114 1.6129 2.5349 2.5374 2.7784 2.7931 9.6981 9.7298 10.2061 10.2303 10.4133 10.4343 11.2075 11.2133 k = 0.2120-0.0133-0.2253 ( 3213 PWs) bands (ev): -21.5140 -21.5139 -21.0702 -21.0702 -16.1956 -16.1916 -16.1641 -16.1601 -7.3623 -7.3550 -5.8533 -5.7467 -5.1429 -4.9753 -4.8882 -4.8822 -3.9251 -3.8325 -3.5636 -3.5389 -3.3246 -3.2926 0.3116 0.3178 0.4863 0.4909 1.4517 1.4562 1.6131 1.6147 2.5352 2.5378 2.7905 2.8051 9.6786 9.7098 10.1803 10.2014 10.4659 10.4860 11.2085 11.2140 k = 0.2217-0.0139-0.2356 ( 3213 PWs) bands (ev): -21.5100 -21.5099 -21.0723 -21.0722 -16.1985 -16.1944 -16.1653 -16.1612 -7.3757 -7.3677 -5.8558 -5.7461 -5.1461 -4.9736 -4.8884 -4.8833 -3.9220 -3.8320 -3.5518 -3.5261 -3.3057 -3.2733 0.2895 0.2956 0.4772 0.4821 1.4563 1.4613 1.6150 1.6167 2.5361 2.5387 2.8023 2.8168 9.6538 9.6842 10.1507 10.1697 10.5254 10.5451 11.2087 11.2140 k = 0.2313-0.0145-0.2458 ( 3207 PWs) bands (ev): -21.5062 -21.5060 -21.0742 -21.0742 -16.2014 -16.1972 -16.1666 -16.1623 -7.3892 -7.3806 -5.8582 -5.7458 -5.1486 -4.9718 -4.8907 -4.8828 -3.9193 -3.8322 -3.5394 -3.5128 -3.2875 -3.2548 0.2680 0.2740 0.4678 0.4731 1.4623 1.4677 1.6171 1.6189 2.5375 2.5401 2.8138 2.8281 9.6251 9.6545 10.1180 10.1356 10.5898 10.6091 11.2083 11.2131 k = 0.2409-0.0151-0.2560 ( 3211 PWs) bands (ev): -21.5024 -21.5023 -21.0760 -21.0760 -16.2044 -16.2001 -16.1678 -16.1635 -7.4026 -7.3934 -5.8603 -5.7457 -5.1505 -4.9698 -4.8940 -4.8816 -3.9170 -3.8330 -3.5266 -3.4993 -3.2700 -3.2371 0.2473 0.2533 0.4583 0.4639 1.4697 1.4755 1.6194 1.6213 2.5396 2.5422 2.8250 2.8392 9.5933 9.6218 10.0827 10.0993 10.6571 10.6763 11.2073 11.2116 k = 0.2506-0.0157-0.2663 ( 3205 PWs) bands (ev): -21.4987 -21.4986 -21.0777 -21.0776 -16.2074 -16.2030 -16.1690 -16.1646 -7.4159 -7.4061 -5.8622 -5.7458 -5.1518 -4.9676 -4.8978 -4.8803 -3.9151 -3.8343 -3.5133 -3.4854 -3.2535 -3.2204 0.2275 0.2336 0.4487 0.4546 1.4783 1.4845 1.6219 1.6239 2.5422 2.5448 2.8358 2.8498 9.5595 9.5869 10.0451 10.0609 10.7260 10.7452 11.2058 11.2095 k = 0.2602-0.0163-0.2765 ( 3203 PWs) bands (ev): -21.4952 -21.4951 -21.0792 -21.0791 -16.2104 -16.2060 -16.1702 -16.1658 -7.4290 -7.4187 -5.8640 -5.7462 -5.1526 -4.9653 -4.9019 -4.8789 -3.9137 -3.8361 -3.4997 -3.4715 -3.2378 -3.2046 0.2088 0.2150 0.4389 0.4451 1.4881 1.4946 1.6245 1.6267 2.5454 2.5480 2.8463 2.8600 9.5242 9.5507 10.0054 10.0206 10.7951 10.8142 11.2044 11.2073 k = 0.2698-0.0169-0.2868 ( 3209 PWs) bands (ev): -21.4918 -21.4917 -21.0805 -21.0805 -16.2134 -16.2090 -16.1715 -16.1670 -7.4420 -7.4313 -5.8655 -5.7468 -5.1528 -4.9629 -4.9062 -4.8775 -3.9127 -3.8383 -3.4859 -3.4575 -3.2231 -3.1900 0.1914 0.1978 0.4291 0.4354 1.4989 1.5057 1.6273 1.6296 2.5492 2.5517 2.8563 2.8699 9.4879 9.5135 9.9638 9.9786 10.8626 10.8815 11.2040 11.2057 k = 0.2795-0.0175-0.2970 ( 3219 PWs) bands (ev): -21.4886 -21.4885 -21.0816 -21.0816 -16.2163 -16.2120 -16.1727 -16.1682 -7.4547 -7.4436 -5.8667 -5.7477 -5.1525 -4.9605 -4.9107 -4.8762 -3.9121 -3.8410 -3.4720 -3.4436 -3.2093 -3.1764 0.1754 0.1819 0.4192 0.4257 1.5107 1.5178 1.6302 1.6326 2.5536 2.5561 2.8659 2.8792 9.4511 9.4758 9.9205 9.9349 10.9261 10.9446 11.2064 11.2070 k = 0.2891-0.0181-0.3073 ( 3222 PWs) bands (ev): -21.4855 -21.4854 -21.0826 -21.0826 -16.2193 -16.2149 -16.1739 -16.1694 -7.4672 -7.4557 -5.8677 -5.7489 -5.1517 -4.9580 -4.9154 -4.8749 -3.9119 -3.8441 -3.4580 -3.4299 -3.1965 -3.1640 0.1608 0.1675 0.4093 0.4159 1.5234 1.5306 1.6332 1.6357 2.5586 2.5610 2.8751 2.8880 9.4142 9.4380 9.8757 9.8899 10.9815 10.9991 11.2134 11.2163 k = 0.2988-0.0187-0.3175 ( 3232 PWs) bands (ev): -21.4827 -21.4826 -21.0834 -21.0834 -16.2222 -16.2179 -16.1750 -16.1706 -7.4793 -7.4675 -5.8685 -5.7503 -5.1504 -4.9555 -4.9202 -4.8736 -3.9120 -3.8474 -3.4441 -3.4164 -3.1848 -3.1526 0.1477 0.1547 0.3995 0.4061 1.5369 1.5440 1.6364 1.6390 2.5642 2.5664 2.8836 2.8963 9.3774 9.4004 9.8297 9.8437 11.0231 11.0386 11.2317 11.2382 k = 0.3084-0.0193-0.3277 ( 3226 PWs) bands (ev): -21.4800 -21.4799 -21.0840 -21.0840 -16.2250 -16.2208 -16.1762 -16.1719 -7.4910 -7.4791 -5.8690 -5.7520 -5.1485 -4.9529 -4.9251 -4.8725 -3.9124 -3.8510 -3.4304 -3.4032 -3.1740 -3.1424 0.1362 0.1433 0.3897 0.3963 1.5510 1.5579 1.6396 1.6424 2.5703 2.5724 2.8917 2.9041 9.3409 9.3632 9.7828 9.7966 11.0468 11.0596 11.2653 11.2756 k = 0.3180-0.0199-0.3380 ( 3226 PWs) bands (ev): -21.4775 -21.4774 -21.0844 -21.0844 -16.2278 -16.2236 -16.1773 -16.1731 -7.5023 -7.4903 -5.8692 -5.7540 -5.1463 -4.9504 -4.9300 -4.8715 -3.9131 -3.8548 -3.4170 -3.3905 -3.1641 -3.1332 0.1261 0.1334 0.3800 0.3866 1.5656 1.5720 1.6431 1.6461 2.5768 2.5788 2.8992 2.9113 9.3052 9.3266 9.7351 9.7489 11.0548 11.0653 11.3117 11.3246 k = 0.3277-0.0205-0.3482 ( 3224 PWs) bands (ev): -21.4753 -21.4752 -21.0847 -21.0847 -16.2305 -16.2264 -16.1785 -16.1743 -7.5131 -7.5011 -5.8692 -5.7562 -5.1436 -4.9481 -4.9349 -4.8706 -3.9140 -3.8587 -3.4039 -3.3783 -3.1552 -3.1251 0.1176 0.1251 0.3705 0.3770 1.5804 1.5859 1.6467 1.6504 2.5839 2.5857 2.9061 2.9178 9.2703 9.2910 9.6871 9.7008 11.0530 11.0618 11.3646 11.3790 k = 0.3373-0.0211-0.3585 ( 3220 PWs) bands (ev): -21.4732 -21.4731 -21.0848 -21.0847 -16.2330 -16.2291 -16.1795 -16.1755 -7.5235 -7.5116 -5.8688 -5.7586 -5.1404 -4.9462 -4.9393 -4.8700 -3.9150 -3.8628 -3.3913 -3.3666 -3.1471 -3.1180 0.1105 0.1181 0.3611 0.3675 1.5951 1.5993 1.6508 1.6556 2.5913 2.5930 2.9123 2.9237 9.2364 9.2564 9.6391 9.6526 11.0457 11.0533 11.4193 11.4345 k = 0.3469-0.0217-0.3687 ( 3214 PWs) bands (ev): -21.4714 -21.4713 -21.0847 -21.0847 -16.2355 -16.2317 -16.1806 -16.1767 -7.5334 -7.5216 -5.8683 -5.7613 -5.1369 -4.9474 -4.9409 -4.8695 -3.9161 -3.8668 -3.3792 -3.3556 -3.1398 -3.1118 0.1048 0.1125 0.3520 0.3581 1.6090 1.6116 1.6556 1.6622 2.5991 2.6006 2.9179 2.9289 9.2038 9.2231 9.5913 9.6048 11.0353 11.0420 11.4730 11.4883 k = 0.3566-0.0223-0.3789 ( 3214 PWs) bands (ev): -21.4697 -21.4696 -21.0845 -21.0845 -16.2379 -16.2343 -16.1816 -16.1778 -7.5427 -7.5312 -5.8674 -5.7643 -5.1329 -4.9518 -4.9392 -4.8693 -3.9173 -3.8709 -3.3676 -3.3452 -3.1333 -3.1065 0.1004 0.1081 0.3431 0.3489 1.6205 1.6227 1.6620 1.6709 2.6071 2.6084 2.9229 2.9334 9.1726 9.1912 9.5441 9.5575 11.0231 11.0291 11.5237 11.5389 k = 0.3662-0.0229-0.3892 ( 3210 PWs) bands (ev): -21.4682 -21.4682 -21.0842 -21.0842 -16.2402 -16.2367 -16.1825 -16.1790 -7.5515 -7.5403 -5.8662 -5.7674 -5.1286 -4.9569 -4.9369 -4.8693 -3.9185 -3.8750 -3.3567 -3.3356 -3.1275 -3.1020 0.0972 0.1049 0.3344 0.3400 1.6286 1.6323 1.6709 1.6817 2.6153 2.6164 2.9271 2.9373 9.1430 9.1608 9.4979 9.5111 11.0100 11.0153 11.5702 11.5849 k = 0.3759-0.0235-0.3994 ( 3212 PWs) bands (ev): -21.4669 -21.4669 -21.0838 -21.0838 -16.2423 -16.2390 -16.1835 -16.1801 -7.5597 -7.5489 -5.8648 -5.7708 -5.1240 -4.9623 -4.9344 -4.8696 -3.9196 -3.8789 -3.3465 -3.3267 -3.1223 -3.0983 0.0951 0.1026 0.3261 0.3314 1.6343 1.6391 1.6826 1.6943 2.6236 2.6246 2.9308 2.9404 9.1151 9.1322 9.4530 9.4661 10.9965 11.0012 11.6110 11.6249 k = 0.3855-0.0241-0.4097 ( 3218 PWs) bands (ev): -21.4658 -21.4657 -21.0833 -21.0833 -16.2443 -16.2412 -16.1843 -16.1811 -7.5673 -7.5570 -5.8631 -5.7743 -5.1190 -4.9678 -4.9319 -4.8702 -3.9205 -3.8828 -3.3370 -3.3185 -3.1177 -3.0952 0.0940 0.1013 0.3180 0.3230 1.6385 1.6436 1.6961 1.7080 2.6320 2.6328 2.9337 2.9429 9.0891 9.1054 9.4097 9.4226 10.9830 10.9872 11.6448 11.6576 k = 0.3951-0.0247-0.4199 ( 3222 PWs) bands (ev): -21.4648 -21.4648 -21.0827 -21.0827 -16.2462 -16.2433 -16.1851 -16.1821 -7.5742 -7.5646 -5.8611 -5.7780 -5.1137 -4.9735 -4.9294 -4.8711 -3.9214 -3.8865 -3.3282 -3.3112 -3.1135 -3.0927 0.0938 0.1008 0.3104 0.3150 1.6417 1.6467 1.7105 1.7220 2.6403 2.6409 2.9361 2.9447 9.0650 9.0805 9.3684 9.3811 10.9697 10.9735 11.6703 11.6815 k = 0.4048-0.0253-0.4302 ( 3222 PWs) bands (ev): -21.4640 -21.4639 -21.0822 -21.0822 -16.2479 -16.2452 -16.1859 -16.1831 -7.5806 -7.5715 -5.8589 -5.7819 -5.1081 -4.9792 -4.9268 -4.8724 -3.9221 -3.8901 -3.3201 -3.3046 -3.1099 -3.0908 0.0942 0.1010 0.3032 0.3074 1.6441 1.6489 1.7251 1.7359 2.6484 2.6489 2.9378 2.9459 9.0429 9.0576 9.3295 9.3418 10.9570 10.9604 11.6868 11.6963 k = 0.4144-0.0259-0.4404 ( 3224 PWs) bands (ev): -21.4633 -21.4632 -21.0816 -21.0816 -16.2494 -16.2470 -16.1865 -16.1840 -7.5863 -7.5780 -5.8564 -5.7860 -5.1023 -4.9851 -4.9241 -4.8739 -3.9225 -3.8935 -3.3128 -3.2988 -3.1066 -3.0893 0.0953 0.1016 0.2965 0.3003 1.6461 1.6504 1.7393 1.7493 2.6562 2.6566 2.9391 2.9465 9.0230 9.0368 9.2932 9.3050 10.9450 10.9480 11.6949 11.7025 k = 0.4240-0.0265-0.4506 ( 3224 PWs) bands (ev): -21.4627 -21.4626 -21.0810 -21.0810 -16.2508 -16.2486 -16.1871 -16.1848 -7.5913 -7.5838 -5.8536 -5.7901 -5.0962 -4.9911 -4.9214 -4.8758 -3.9227 -3.8968 -3.3063 -3.2938 -3.1037 -3.0882 0.0968 0.1027 0.2903 0.2937 1.6477 1.6516 1.7528 1.7620 2.6637 2.6640 2.9399 2.9467 9.0053 9.0182 9.2599 9.2711 10.9338 10.9365 11.6963 11.7024 k = 0.4337-0.0271-0.4609 ( 3222 PWs) bands (ev): -21.4622 -21.4622 -21.0804 -21.0804 -16.2520 -16.2500 -16.1876 -16.1856 -7.5957 -7.5890 -5.8506 -5.7944 -5.0899 -4.9973 -4.9186 -4.8779 -3.9227 -3.8999 -3.3005 -3.2896 -3.1011 -3.0875 0.0986 0.1039 0.2846 0.2876 1.6490 1.6525 1.7654 1.7736 2.6706 2.6708 2.9403 2.9464 8.9899 9.0017 9.2298 9.2403 10.9237 10.9260 11.6934 11.6982 k = 0.4433-0.0278-0.4711 ( 3224 PWs) bands (ev): -21.4618 -21.4618 -21.0799 -21.0799 -16.2530 -16.2513 -16.1880 -16.1863 -7.5995 -7.5937 -5.8474 -5.7988 -5.0834 -5.0036 -4.9157 -4.8802 -3.9225 -3.9028 -3.2954 -3.2861 -3.0988 -3.0871 0.1006 0.1053 0.2795 0.2821 1.6500 1.6530 1.7769 1.7840 2.6768 2.6771 2.9405 2.9458 8.9768 8.9874 9.2033 9.2128 10.9147 10.9167 11.6882 11.6919 k = 0.4530-0.0284-0.4814 ( 3218 PWs) bands (ev): -21.4615 -21.4614 -21.0794 -21.0794 -16.2538 -16.2524 -16.1884 -16.1869 -7.6026 -7.5976 -5.8439 -5.8032 -5.0767 -5.0101 -4.9127 -4.8828 -3.9220 -3.9055 -3.2910 -3.2833 -3.0967 -3.0870 0.1026 0.1066 0.2752 0.2773 1.6509 1.6534 1.7870 1.7930 2.6824 2.6827 2.9405 2.9450 8.9660 8.9752 9.1806 9.1890 10.9070 10.9086 11.6822 11.6850 k = 0.4626-0.0290-0.4916 ( 3216 PWs) bands (ev): -21.4612 -21.4612 -21.0790 -21.0790 -16.2545 -16.2534 -16.1886 -16.1875 -7.6050 -7.6010 -5.8403 -5.8076 -5.0699 -5.0166 -4.9097 -4.8856 -3.9213 -3.9081 -3.2873 -3.2812 -3.0948 -3.0871 0.1045 0.1078 0.2716 0.2732 1.6516 1.6537 1.7955 1.8004 2.6871 2.6874 2.9404 2.9441 8.9575 8.9651 9.1620 9.1690 10.9007 10.9019 11.6763 11.6784 k = 0.4722-0.0296-0.5018 ( 3222 PWs) bands (ev): -21.4610 -21.4610 -21.0787 -21.0786 -16.2550 -16.2541 -16.1888 -16.1879 -7.6067 -7.6037 -5.8365 -5.8120 -5.0631 -5.0233 -4.9066 -4.8886 -3.9203 -3.9105 -3.2844 -3.2798 -3.0932 -3.0875 0.1063 0.1088 0.2687 0.2700 1.6522 1.6538 1.8024 1.8061 2.6908 2.6911 2.9404 2.9431 8.9513 8.9571 9.1476 9.1531 10.8957 10.8966 11.6713 11.6728 k = 0.5278 0.4401-0.0590 ( 3222 PWs) bands (ev): -21.4610 -21.4610 -21.0787 -21.0786 -16.2549 -16.2540 -16.1889 -16.1880 -7.6067 -7.6037 -5.8365 -5.8120 -5.0631 -5.0233 -4.9066 -4.8886 -3.9204 -3.9105 -3.2843 -3.2798 -3.0931 -3.0874 0.1063 0.1088 0.2687 0.2699 1.6522 1.6537 1.8025 1.8062 2.6909 2.6911 2.9404 2.9431 8.9513 8.9571 9.1476 9.1531 10.8957 10.8966 11.6713 11.6728 k = 0.5185 0.4500-0.0590 ( 3222 PWs) bands (ev): -21.4609 -21.4609 -21.0784 -21.0784 -16.2552 -16.2546 -16.1890 -16.1884 -7.6077 -7.6058 -5.8327 -5.8163 -5.0564 -5.0299 -4.9036 -4.8915 -3.9192 -3.9126 -3.2821 -3.2791 -3.0918 -3.0879 0.1077 0.1094 0.2668 0.2676 1.6526 1.6537 1.8075 1.8099 2.6935 2.6937 2.9404 2.9423 8.9474 8.9514 9.1380 9.1418 10.8923 10.8929 11.6677 11.6686 k = 0.5093 0.4598-0.0590 ( 3222 PWs) bands (ev): -21.4608 -21.4608 -21.0783 -21.0783 -16.2553 -16.2550 -16.1889 -16.1886 -7.6082 -7.6072 -5.8287 -5.8205 -5.0498 -5.0365 -4.9006 -4.8945 -3.9178 -3.9145 -3.2804 -3.2789 -3.0905 -3.0886 0.1087 0.1096 0.2657 0.2661 1.6530 1.6535 1.8107 1.8120 2.6952 2.6952 2.9406 2.9415 8.9455 8.9476 9.1326 9.1345 10.8903 10.8906 11.6655 11.6660 k = 0.5000 0.4697-0.0590 ( 3216 PWs) bands (ev): -21.4608 -21.4608 -21.0782 -21.0782 -16.2552 -16.2552 -16.1888 -16.1888 -7.6080 -7.6080 -5.8246 -5.8246 -5.0431 -5.0431 -4.8975 -4.8975 -3.9163 -3.9163 -3.2794 -3.2794 -3.0895 -3.0895 0.1094 0.1094 0.2655 0.2655 1.6533 1.6533 1.8123 1.8123 2.6957 2.6957 2.9410 2.9410 8.9456 8.9456 9.1315 9.1315 10.8897 10.8897 11.6649 11.6649 k = 0.5000 0.4697-0.0590 ( 3216 PWs) bands (ev): -21.4608 -21.4608 -21.0782 -21.0782 -16.2552 -16.2552 -16.1888 -16.1888 -7.6080 -7.6080 -5.8246 -5.8246 -5.0431 -5.0431 -4.8975 -4.8975 -3.9163 -3.9163 -3.2794 -3.2794 -3.0895 -3.0895 0.1094 0.1094 0.2655 0.2655 1.6533 1.6533 1.8123 1.8123 2.6957 2.6957 2.9410 2.9410 8.9456 8.9456 9.1315 9.1315 10.8897 10.8897 11.6649 11.6649 k = 0.5009 0.4705-0.0452 ( 3218 PWs) bands (ev): -21.4608 -21.4608 -21.0782 -21.0782 -16.2552 -16.2552 -16.1889 -16.1889 -7.6086 -7.6083 -5.8263 -5.8235 -5.0433 -5.0433 -4.9002 -4.8960 -3.9155 -3.9150 -3.2795 -3.2781 -3.0895 -3.0894 0.1094 0.1096 0.2653 0.2654 1.6535 1.6539 1.8123 1.8125 2.6959 2.6961 2.9410 2.9419 8.9449 8.9450 9.1306 9.1313 10.8856 10.8859 11.6679 11.6682 k = 0.5017 0.4713-0.0313 ( 3220 PWs) bands (ev): -21.4606 -21.4606 -21.0782 -21.0782 -16.2552 -16.2552 -16.1893 -16.1892 -7.6103 -7.6096 -5.8284 -5.8229 -5.0441 -5.0441 -4.9040 -4.8956 -3.9125 -3.9115 -3.2785 -3.2757 -3.0893 -3.0891 0.1097 0.1100 0.2650 0.2650 1.6543 1.6552 1.8126 1.8129 2.6966 2.6970 2.9420 2.9437 8.9429 8.9429 9.1288 9.1300 10.8736 10.8743 11.6770 11.6776 k = 0.5026 0.4721-0.0175 ( 3224 PWs) bands (ev): -21.4604 -21.4604 -21.0781 -21.0781 -16.2551 -16.2551 -16.1898 -16.1897 -7.6129 -7.6118 -5.8310 -5.8228 -5.0453 -5.0453 -4.9088 -4.8963 -3.9075 -3.9060 -3.2763 -3.2722 -3.0889 -3.0886 0.1102 0.1106 0.2643 0.2644 1.6559 1.6572 1.8131 1.8136 2.6979 2.6985 2.9440 2.9464 8.9395 8.9396 9.1258 9.1277 10.8543 10.8553 11.6919 11.6928 k = 0.5035 0.4729-0.0037 ( 3230 PWs) bands (ev): -21.4600 -21.4600 -21.0780 -21.0780 -16.2550 -16.2550 -16.1905 -16.1904 -7.6165 -7.6150 -5.8341 -5.8232 -5.0471 -5.0470 -4.9146 -4.8982 -3.9004 -3.8984 -3.2730 -3.2677 -3.0884 -3.0880 0.1109 0.1115 0.2634 0.2635 1.6582 1.6599 1.8139 1.8145 2.6996 2.7005 2.9468 2.9501 8.9348 8.9350 9.1218 9.1244 10.8283 10.8297 11.7121 11.7132 k = 0.5043 0.4738 0.0102 ( 3225 PWs) bands (ev): -21.4596 -21.4596 -21.0779 -21.0779 -16.2549 -16.2548 -16.1914 -16.1913 -7.6210 -7.6192 -5.8376 -5.8242 -5.0494 -5.0491 -4.9213 -4.9012 -3.8913 -3.8887 -3.2686 -3.2621 -3.0877 -3.0872 0.1119 0.1127 0.2623 0.2624 1.6612 1.6633 1.8149 1.8157 2.7019 2.7030 2.9506 2.9546 8.9289 8.9291 9.1167 9.1199 10.7965 10.7982 11.7370 11.7383 k = 0.5052 0.4746 0.0240 ( 3219 PWs) bands (ev): -21.4591 -21.4590 -21.0777 -21.0777 -16.2547 -16.2547 -16.1925 -16.1924 -7.6263 -7.6241 -5.8415 -5.8256 -5.0522 -5.0517 -4.9288 -4.9053 -3.8802 -3.8771 -3.2631 -3.2557 -3.0868 -3.0862 0.1131 0.1140 0.2610 0.2611 1.6649 1.6674 1.8161 1.8170 2.7048 2.7060 2.9552 2.9600 8.9218 8.9220 9.1104 9.1142 10.7597 10.7617 11.7661 11.7676 k = 0.5061 0.4754 0.0378 ( 3219 PWs) bands (ev): -21.4584 -21.4584 -21.0775 -21.0775 -16.2545 -16.2545 -16.1938 -16.1937 -7.6324 -7.6299 -5.8458 -5.8276 -5.0556 -5.0547 -4.9370 -4.9104 -3.8672 -3.8636 -3.2568 -3.2484 -3.0858 -3.0851 0.1144 0.1156 0.2595 0.2596 1.6692 1.6721 1.8175 1.8186 2.7081 2.7094 2.9606 2.9661 8.9135 8.9137 9.1029 9.1073 10.7187 10.7209 11.7989 11.8006 k = 0.5069 0.4762 0.0517 ( 3223 PWs) bands (ev): -21.4577 -21.4577 -21.0773 -21.0773 -16.2543 -16.2543 -16.1953 -16.1951 -7.6392 -7.6365 -5.8505 -5.8300 -5.0594 -5.0582 -4.9459 -4.9165 -3.8525 -3.8483 -3.2495 -3.2404 -3.0847 -3.0839 0.1160 0.1174 0.2577 0.2578 1.6742 1.6774 1.8191 1.8203 2.7118 2.7134 2.9668 2.9730 8.9041 8.9043 9.0941 9.0990 10.6741 10.6766 11.8351 11.8369 k = 0.5078 0.4770 0.0655 ( 3221 PWs) bands (ev): -21.4570 -21.4569 -21.0771 -21.0771 -16.2541 -16.2540 -16.1969 -16.1967 -7.6467 -7.6437 -5.8555 -5.8329 -5.0639 -5.0621 -4.9553 -4.9235 -3.8361 -3.8313 -3.2414 -3.2318 -3.0834 -3.0825 0.1178 0.1194 0.2558 0.2559 1.6797 1.6833 1.8209 1.8222 2.7160 2.7178 2.9737 2.9805 8.8937 8.8939 9.0839 9.0894 10.6267 10.6295 11.8744 11.8762 k = 0.5087 0.4778 0.0794 ( 3225 PWs) bands (ev): -21.4561 -21.4561 -21.0769 -21.0769 -16.2538 -16.2538 -16.1986 -16.1984 -7.6547 -7.6515 -5.8609 -5.8363 -5.0689 -5.0664 -4.9651 -4.9313 -3.8180 -3.8127 -3.2325 -3.2225 -3.0820 -3.0809 0.1197 0.1216 0.2537 0.2538 1.6858 1.6898 1.8228 1.8242 2.7207 2.7225 2.9813 2.9887 8.8823 8.8826 9.0723 9.0783 10.5771 10.5801 11.9165 11.9183 k = 0.5095 0.4786 0.0932 ( 3228 PWs) bands (ev): -21.4552 -21.4552 -21.0766 -21.0766 -16.2536 -16.2535 -16.2005 -16.2003 -7.6633 -7.6598 -5.8665 -5.8402 -5.0744 -5.0710 -4.9752 -4.9399 -3.7986 -3.7927 -3.2231 -3.2129 -3.0804 -3.0793 0.1218 0.1240 0.2515 0.2516 1.6924 1.6968 1.8249 1.8264 2.7257 2.7277 2.9895 2.9975 8.8701 8.8704 9.0592 9.0658 10.5258 10.5290 11.9612 11.9629 k = 0.5104 0.4795 0.1070 ( 3226 PWs) bands (ev): -21.4543 -21.4542 -21.0763 -21.0763 -16.2533 -16.2532 -16.2025 -16.2023 -7.6722 -7.6686 -5.8723 -5.8444 -5.0804 -5.0760 -4.9854 -4.9492 -3.7778 -3.7713 -3.2131 -3.2028 -3.0788 -3.0775 0.1240 0.1265 0.2492 0.2492 1.6996 1.7042 1.8270 1.8287 2.7311 2.7332 2.9982 3.0067 8.8572 8.8574 9.0447 9.0517 10.4735 10.4768 12.0082 12.0098 k = 0.5113 0.4803 0.1209 ( 3225 PWs) bands (ev): -21.4532 -21.4532 -21.0760 -21.0760 -16.2530 -16.2529 -16.2045 -16.2043 -7.6815 -7.6777 -5.8783 -5.8490 -5.0870 -5.0813 -4.9958 -4.9591 -3.7559 -3.7489 -3.2027 -3.1926 -3.0770 -3.0756 0.1264 0.1292 0.2468 0.2468 1.7071 1.7121 1.8293 1.8310 2.7368 2.7390 3.0073 3.0163 8.8436 8.8438 9.0286 9.0361 10.4205 10.4240 12.0574 12.0587 k = 0.5121 0.4811 0.1347 ( 3223 PWs) bands (ev): -21.4522 -21.4521 -21.0757 -21.0757 -16.2527 -16.2527 -16.2067 -16.2065 -7.6911 -7.6872 -5.8845 -5.8540 -5.0940 -5.0869 -5.0060 -4.9694 -3.7331 -3.7254 -3.1920 -3.1822 -3.0751 -3.0736 0.1289 0.1321 0.2442 0.2443 1.7150 1.7204 1.8316 1.8335 2.7428 2.7451 3.0169 3.0262 8.8295 8.8297 9.0110 9.0189 10.3673 10.3710 12.1082 12.1091 k = 0.5130 0.4819 0.1486 ( 3227 PWs) bands (ev): -21.4511 -21.4511 -21.0754 -21.0754 -16.2524 -16.2524 -16.2089 -16.2087 -7.7008 -7.6968 -5.8908 -5.8593 -5.1015 -5.0926 -5.0162 -4.9802 -3.7094 -3.7011 -3.1811 -3.1717 -3.0731 -3.0715 0.1316 0.1351 0.2416 0.2417 1.7233 1.7289 1.8340 1.8359 2.7490 2.7514 3.0267 3.0364 8.8149 8.8151 8.9919 9.0001 10.3144 10.3181 12.1602 12.1603 k = 0.5139 0.4827 0.1624 ( 3223 PWs) bands (ev): -21.4500 -21.4499 -21.0750 -21.0750 -16.2522 -16.2521 -16.2111 -16.2109 -7.7106 -7.7065 -5.8971 -5.8649 -5.1093 -5.0986 -5.0261 -4.9912 -3.6851 -3.6762 -3.1701 -3.1613 -3.0709 -3.0693 0.1343 0.1381 0.2389 0.2391 1.7319 1.7377 1.8364 1.8384 2.7555 2.7579 3.0368 3.0468 8.8000 8.8001 8.9714 8.9799 10.2622 10.2659 12.2113 12.2125 k = 0.5148 0.4835 0.1762 ( 3226 PWs) bands (ev): -21.4489 -21.4488 -21.0747 -21.0747 -16.2519 -16.2518 -16.2134 -16.2131 -7.7205 -7.7163 -5.9034 -5.8706 -5.1174 -5.1048 -5.0358 -5.0024 -3.6603 -3.6508 -3.1592 -3.1511 -3.0687 -3.0670 0.1371 0.1413 0.2363 0.2366 1.7406 1.7468 1.8389 1.8409 2.7621 2.7646 3.0470 3.0572 8.7849 8.7850 8.9496 8.9582 10.2109 10.2147 12.2606 12.2639 k = 0.5156 0.4844 0.1901 ( 3222 PWs) bands (ev): -21.4477 -21.4477 -21.0743 -21.0743 -16.2517 -16.2516 -16.2156 -16.2154 -7.7302 -7.7261 -5.9097 -5.8766 -5.1256 -5.1110 -5.0452 -5.0137 -3.6353 -3.6252 -3.1483 -3.1411 -3.0663 -3.0646 0.1400 0.1445 0.2337 0.2340 1.7496 1.7559 1.8413 1.8433 2.7688 2.7713 3.0573 3.0676 8.7697 8.7697 8.9266 8.9353 10.1610 10.1647 12.3070 12.3130 k = 0.5165 0.4852 0.2039 ( 3223 PWs) bands (ev): -21.4466 -21.4466 -21.0740 -21.0740 -16.2514 -16.2513 -16.2178 -16.2176 -7.7399 -7.7357 -5.9159 -5.8827 -5.1340 -5.1173 -5.0542 -5.0250 -3.6102 -3.5995 -3.1377 -3.1315 -3.0638 -3.0620 0.1429 0.1477 0.2311 0.2315 1.7586 1.7651 1.8437 1.8458 2.7756 2.7781 3.0674 3.0779 8.7544 8.7545 8.9025 8.9112 10.1127 10.1164 12.3504 12.3590 k = 0.5174 0.4860 0.2177 ( 3223 PWs) bands (ev): -21.4455 -21.4454 -21.0736 -21.0736 -16.2512 -16.2511 -16.2200 -16.2198 -7.7493 -7.7452 -5.9220 -5.8889 -5.1424 -5.1237 -5.0629 -5.0362 -3.5852 -3.5740 -3.1275 -3.1224 -3.0611 -3.0594 0.1458 0.1510 0.2286 0.2291 1.7677 1.7743 1.8460 1.8481 2.7824 2.7849 3.0775 3.0879 8.7392 8.7395 8.8776 8.8863 10.0662 10.0698 12.3916 12.4023 k = 0.5182 0.4868 0.2316 ( 3229 PWs) bands (ev): -21.4444 -21.4444 -21.0732 -21.0732 -16.2511 -16.2510 -16.2220 -16.2219 -7.7585 -7.7545 -5.9278 -5.8951 -5.1507 -5.1301 -5.0712 -5.0472 -3.5605 -3.5488 -3.1177 -3.1139 -3.0582 -3.0566 0.1487 0.1542 0.2262 0.2268 1.7767 1.7835 1.8483 1.8504 2.7891 2.7916 3.0874 3.0977 8.7242 8.7246 8.8522 8.8606 10.0218 10.0252 12.4316 12.4438 k = 0.5191 0.4876 0.2454 ( 3229 PWs) bands (ev): -21.4434 -21.4433 -21.0729 -21.0729 -16.2510 -16.2509 -16.2240 -16.2239 -7.7674 -7.7634 -5.9335 -5.9014 -5.1587 -5.1364 -5.0792 -5.0579 -3.5362 -3.5241 -3.1086 -3.1061 -3.0550 -3.0537 0.1516 0.1573 0.2239 0.2247 1.7856 1.7925 1.8505 1.8526 2.7958 2.7982 3.0969 3.1072 8.7095 8.7101 8.8264 8.8345 9.9796 9.9829 12.4710 12.4842 k = 0.5200 0.4884 0.2593 ( 3221 PWs) bands (ev): -21.4423 -21.4423 -21.0725 -21.0725 -16.2510 -16.2508 -16.2259 -16.2257 -7.7759 -7.7720 -5.9388 -5.9075 -5.1664 -5.1427 -5.0868 -5.0683 -3.5126 -3.5001 -3.1002 -3.0990 -3.0516 -3.0506 0.1545 0.1603 0.2219 0.2227 1.7944 1.8013 1.8526 1.8547 2.8023 2.8047 3.1061 3.1162 8.6952 8.6960 8.8006 8.8084 9.9398 9.9429 12.5098 12.5237 k = 0.5208 0.4892 0.2731 ( 3229 PWs) bands (ev): -21.4414 -21.4413 -21.0722 -21.0722 -16.2510 -16.2508 -16.2276 -16.2274 -7.7840 -7.7803 -5.9439 -5.9136 -5.1737 -5.1489 -5.0939 -5.0782 -3.4898 -3.4770 -3.0928 -3.0926 -3.0479 -3.0472 0.1572 0.1632 0.2200 0.2209 1.8029 1.8097 1.8546 1.8567 2.8086 2.8109 3.1149 3.1246 8.6814 8.6824 8.7752 8.7824 9.9024 9.9053 12.5481 12.5625 k = 0.5217 0.4901 0.2869 ( 3233 PWs) bands (ev): -21.4405 -21.4404 -21.0719 -21.0719 -16.2511 -16.2509 -16.2291 -16.2290 -7.7916 -7.7880 -5.9485 -5.9195 -5.1806 -5.1549 -5.1007 -5.0876 -3.4680 -3.4549 -3.0874 -3.0860 -3.0441 -3.0436 0.1599 0.1659 0.2184 0.2193 1.8111 1.8178 1.8564 1.8585 2.8147 2.8169 3.1231 3.1325 8.6681 8.6694 8.7504 8.7571 9.8676 9.8703 12.5855 12.6002 k = 0.5226 0.4909 0.3008 ( 3239 PWs) bands (ev): -21.4396 -21.4396 -21.0715 -21.0715 -16.2513 -16.2511 -16.2305 -16.2304 -7.7987 -7.7953 -5.9528 -5.9251 -5.1868 -5.1608 -5.1070 -5.0963 -3.4472 -3.4341 -3.0829 -3.0803 -3.0401 -3.0398 0.1624 0.1684 0.2170 0.2180 1.8189 1.8255 1.8582 1.8602 2.8205 2.8226 3.1307 3.1397 8.6554 8.6570 8.7268 8.7327 9.8353 9.8378 12.6219 12.6367 k = 0.5234 0.4917 0.3146 ( 3239 PWs) bands (ev): -21.4388 -21.4388 -21.0712 -21.0712 -16.2515 -16.2513 -16.2316 -16.2316 -7.8053 -7.8021 -5.9566 -5.9306 -5.1924 -5.1664 -5.1129 -5.1044 -3.4277 -3.4146 -3.0791 -3.0756 -3.0360 -3.0359 0.1648 0.1706 0.2160 0.2170 1.8262 1.8326 1.8598 1.8618 2.8260 2.8280 3.1376 3.1461 8.6432 8.6453 8.7046 8.7097 9.8057 9.8080 12.6568 12.6716 k = 0.5243 0.4925 0.3285 ( 3233 PWs) bands (ev): -21.4381 -21.4381 -21.0709 -21.0709 -16.2518 -16.2516 -16.2326 -16.2326 -7.8112 -7.8083 -5.9600 -5.9357 -5.1973 -5.1718 -5.1184 -5.1118 -3.4096 -3.3967 -3.0760 -3.0718 -3.0321 -3.0320 0.1670 0.1726 0.2153 0.2162 1.8330 1.8392 1.8614 1.8633 2.8311 2.8329 3.1438 3.1518 8.6317 8.6343 8.6844 8.6884 9.7788 9.7808 12.6899 12.7044 k = 0.5252 0.4933 0.3423 ( 3236 PWs) bands (ev): -21.4375 -21.4375 -21.0707 -21.0707 -16.2521 -16.2519 -16.2334 -16.2334 -7.8166 -7.8139 -5.9629 -5.9405 -5.2015 -5.1770 -5.1233 -5.1185 -3.3930 -3.3804 -3.0735 -3.0689 -3.0284 -3.0283 0.1690 0.1743 0.2149 0.2157 1.8392 1.8450 1.8628 1.8646 2.8358 2.8374 3.1493 3.1567 8.6207 8.6239 8.6664 8.6694 9.7544 9.7562 12.7208 12.7347 k = 0.5260 0.4941 0.3561 ( 3244 PWs) bands (ev): -21.4370 -21.4370 -21.0704 -21.0704 -16.2524 -16.2522 -16.2341 -16.2341 -7.8214 -7.8189 -5.9653 -5.9449 -5.2049 -5.1817 -5.1278 -5.1244 -3.3779 -3.3659 -3.0715 -3.0666 -3.0251 -3.0249 0.1708 0.1756 0.2148 0.2155 1.8447 1.8500 1.8642 1.8659 2.8400 2.8415 3.1540 3.1607 8.6103 8.6141 8.6511 8.6530 9.7327 9.7343 12.7489 12.7620 k = 0.5269 0.4949 0.3700 ( 3248 PWs) bands (ev): -21.4366 -21.4365 -21.0702 -21.0702 -16.2527 -16.2526 -16.2346 -16.2346 -7.8254 -7.8233 -5.9671 -5.9489 -5.2075 -5.1861 -5.1318 -5.1294 -3.3645 -3.3534 -3.0698 -3.0650 -3.0223 -3.0220 0.1724 0.1768 0.2150 0.2156 1.8493 1.8541 1.8655 1.8670 2.8437 2.8451 3.1577 3.1638 8.6006 8.6048 8.6387 8.6396 9.7137 9.7150 12.7738 12.7858 k = 0.5278 0.4958 0.3838 ( 3244 PWs) bands (ev): -21.4362 -21.4362 -21.0700 -21.0700 -16.2530 -16.2528 -16.2349 -16.2349 -7.8289 -7.8270 -5.9684 -5.9525 -5.2092 -5.1901 -5.1352 -5.1338 -3.3530 -3.3428 -3.0686 -3.0640 -3.0200 -3.0196 0.1739 0.1777 0.2155 0.2159 1.8532 1.8572 1.8670 1.8681 2.8469 2.8481 3.1607 3.1660 8.5921 8.5963 8.6290 8.6293 9.6973 9.6984 12.7952 12.8056 k = 0.5278 0.4958 0.3838 ( 3244 PWs) bands (ev): -21.4362 -21.4362 -21.0700 -21.0700 -16.2530 -16.2528 -16.2349 -16.2349 -7.8289 -7.8270 -5.9684 -5.9525 -5.2092 -5.1901 -5.1352 -5.1338 -3.3530 -3.3428 -3.0686 -3.0640 -3.0200 -3.0196 0.1739 0.1777 0.2155 0.2159 1.8532 1.8572 1.8670 1.8681 2.8469 2.8481 3.1607 3.1660 8.5921 8.5963 8.6290 8.6293 9.6973 9.6984 12.7952 12.8056 k = 0.5222 0.4905 0.3956 ( 3246 PWs) bands (ev): -21.4359 -21.4359 -21.0697 -21.0697 -16.2533 -16.2532 -16.2353 -16.2353 -7.8324 -7.8308 -5.9694 -5.9565 -5.2105 -5.1946 -5.1390 -5.1382 -3.3406 -3.3319 -3.0671 -3.0627 -3.0177 -3.0175 0.1755 0.1786 0.2161 0.2164 1.8567 1.8598 1.8691 1.8698 2.8503 2.8513 3.1635 3.1678 8.5828 8.5863 8.6193 8.6195 9.6799 9.6808 12.8168 12.8248 k = 0.5167 0.4853 0.4074 ( 3248 PWs) bands (ev): -21.4356 -21.4356 -21.0696 -21.0696 -16.2535 -16.2535 -16.2355 -16.2355 -7.8351 -7.8339 -5.9698 -5.9600 -5.2110 -5.1987 -5.1420 -5.1416 -3.3305 -3.3236 -3.0658 -3.0621 -3.0159 -3.0159 0.1767 0.1790 0.2168 0.2169 1.8594 1.8615 1.8710 1.8713 2.8531 2.8538 3.1659 3.1692 8.5756 8.5783 8.6117 8.6118 9.6664 9.6671 12.8330 12.8385 k = 0.5111 0.4801 0.4192 ( 3246 PWs) bands (ev): -21.4355 -21.4355 -21.0694 -21.0694 -16.2537 -16.2536 -16.2357 -16.2357 -7.8370 -7.8362 -5.9696 -5.9630 -5.2107 -5.2023 -5.1441 -5.1440 -3.3227 -3.3180 -3.0646 -3.0620 -3.0147 -3.0146 0.1776 0.1791 0.2174 0.2174 1.8613 1.8626 1.8724 1.8725 2.8551 2.8555 3.1678 3.1700 8.5706 8.5724 8.6063 8.6063 9.6568 9.6573 12.8438 12.8472 k = 0.5056 0.4749 0.4310 ( 3252 PWs) bands (ev): -21.4354 -21.4354 -21.0693 -21.0693 -16.2538 -16.2538 -16.2358 -16.2358 -7.8381 -7.8377 -5.9688 -5.9655 -5.2097 -5.2054 -5.1455 -5.1455 -3.3175 -3.3151 -3.0637 -3.0623 -3.0139 -3.0139 0.1783 0.1790 0.2178 0.2178 1.8625 1.8632 1.8732 1.8732 2.8563 2.8566 3.1691 3.1702 8.5677 8.5686 8.6030 8.6030 9.6511 9.6513 12.8501 12.8517 k = 0.5000 0.4697 0.4428 ( 3252 PWs) bands (ev): -21.4353 -21.4353 -21.0693 -21.0693 -16.2538 -16.2538 -16.2359 -16.2359 -7.8383 -7.8383 -5.9675 -5.9675 -5.2078 -5.2078 -5.1459 -5.1459 -3.3149 -3.3149 -3.0629 -3.0629 -3.0136 -3.0136 0.1787 0.1787 0.2179 0.2179 1.8631 1.8631 1.8735 1.8735 2.8568 2.8568 3.1699 3.1699 8.5671 8.5671 8.6019 8.6019 9.6492 9.6492 12.8526 12.8526 k = 0.5000-0.0313-0.0295 ( 3164 PWs) bands (ev): -21.4901 -21.4901 -21.0879 -21.0879 -16.2221 -16.2221 -16.1466 -16.1466 -7.4230 -7.4230 -5.7933 -5.7933 -5.0441 -5.0441 -4.8977 -4.8977 -3.8681 -3.8681 -3.6460 -3.6460 -3.0829 -3.0829 0.2916 0.2916 0.4689 0.4689 1.5017 1.5017 1.5328 1.5328 2.5161 2.5161 2.7744 2.7744 9.2999 9.2999 10.4386 10.4386 10.8803 10.8803 11.0566 11.0566 k = 0.5012-0.0211-0.0199 ( 3172 PWs) bands (ev): -21.4901 -21.4901 -21.0879 -21.0879 -16.2221 -16.2221 -16.1468 -16.1468 -7.4238 -7.4232 -5.7959 -5.7909 -5.0474 -5.0408 -4.8978 -4.8977 -3.8690 -3.8661 -3.6454 -3.6454 -3.0834 -3.0829 0.2912 0.2914 0.4685 0.4685 1.5022 1.5022 1.5330 1.5332 2.5164 2.5165 2.7745 2.7749 9.2990 9.2995 10.4363 10.4363 10.8772 10.8798 11.0573 11.0605 k = 0.5024-0.0109-0.0103 ( 3183 PWs) bands (ev): -21.4899 -21.4899 -21.0878 -21.0878 -16.2223 -16.2222 -16.1471 -16.1471 -7.4257 -7.4245 -5.7986 -5.7886 -5.0506 -5.0377 -4.8980 -4.8977 -3.8689 -3.8632 -3.6437 -3.6436 -3.0844 -3.0834 0.2904 0.2908 0.4673 0.4673 1.5035 1.5037 1.5338 1.5341 2.5176 2.5179 2.7752 2.7761 9.2967 9.2976 10.4295 10.4295 10.8709 10.8757 11.0628 11.0687 k = 0.5036-0.0007-0.0006 ( 3192 PWs) bands (ev): -21.4896 -21.4896 -21.0877 -21.0877 -16.2225 -16.2224 -16.1476 -16.1476 -7.4287 -7.4269 -5.8013 -5.7865 -5.0538 -5.0347 -4.8984 -4.8978 -3.8678 -3.8592 -3.6408 -3.6407 -3.0860 -3.0845 0.2891 0.2897 0.4652 0.4653 1.5059 1.5060 1.5351 1.5357 2.5196 2.5200 2.7766 2.7778 9.2930 9.2944 10.4181 10.4182 10.8615 10.8681 11.0726 11.0809 k = 0.5048 0.0095 0.0090 ( 3197 PWs) bands (ev): -21.4893 -21.4892 -21.0876 -21.0876 -16.2228 -16.2227 -16.1483 -16.1483 -7.4327 -7.4304 -5.8041 -5.7847 -5.0567 -5.0320 -4.8990 -4.8980 -3.8657 -3.8543 -3.6368 -3.6367 -3.0881 -3.0860 0.2873 0.2882 0.4624 0.4625 1.5091 1.5093 1.5371 1.5378 2.5224 2.5229 2.7786 2.7802 9.2880 9.2899 10.4024 10.4025 10.8497 10.8573 11.0866 11.0966 k = 0.5060 0.0198 0.0186 ( 3195 PWs) bands (ev): -21.4888 -21.4888 -21.0874 -21.0874 -16.2231 -16.2230 -16.1492 -16.1492 -7.4378 -7.4349 -5.8068 -5.7832 -5.0594 -5.0296 -4.8998 -4.8982 -3.8626 -3.8485 -3.6316 -3.6315 -3.0905 -3.0879 0.2851 0.2862 0.4588 0.4590 1.5132 1.5134 1.5396 1.5406 2.5259 2.5267 2.7812 2.7832 9.2817 9.2841 10.3823 10.3825 10.8354 10.8438 11.1044 11.1156 k = 0.5072 0.0300 0.0283 ( 3193 PWs) bands (ev): -21.4882 -21.4882 -21.0871 -21.0871 -16.2235 -16.2234 -16.1503 -16.1503 -7.4437 -7.4404 -5.8095 -5.7821 -5.0619 -5.0276 -4.9008 -4.8984 -3.8584 -3.8418 -3.6254 -3.6253 -3.0934 -3.0902 0.2825 0.2838 0.4546 0.4548 1.5181 1.5184 1.5428 1.5439 2.5303 2.5312 2.7844 2.7868 9.2741 9.2770 10.3581 10.3583 10.8190 10.8277 11.1256 11.1377 k = 0.5085 0.0402 0.0379 ( 3202 PWs) bands (ev): -21.4875 -21.4875 -21.0868 -21.0868 -16.2240 -16.2239 -16.1516 -16.1516 -7.4506 -7.4469 -5.8122 -5.7813 -5.0641 -5.0261 -4.9022 -4.8988 -3.8533 -3.8343 -3.6180 -3.6179 -3.0965 -3.0927 0.2795 0.2810 0.4497 0.4499 1.5239 1.5242 1.5466 1.5478 2.5354 2.5364 2.7882 2.7911 9.2653 9.2686 10.3299 10.3300 10.8005 10.8092 11.1499 11.1628 k = 0.5097 0.0504 0.0475 ( 3208 PWs) bands (ev): -21.4867 -21.4867 -21.0865 -21.0865 -16.2246 -16.2244 -16.1531 -16.1530 -7.4583 -7.4543 -5.8148 -5.7810 -5.0660 -5.0250 -4.9038 -4.8993 -3.8472 -3.8260 -3.6096 -3.6095 -3.0999 -3.0955 0.2760 0.2778 0.4441 0.4443 1.5304 1.5307 1.5510 1.5523 2.5412 2.5423 2.7926 2.7959 9.2552 9.2591 10.2978 10.2980 10.7798 10.7884 11.1774 11.1907 k = 0.5109 0.0606 0.0571 ( 3205 PWs) bands (ev): -21.4858 -21.4858 -21.0861 -21.0861 -16.2252 -16.2250 -16.1547 -16.1547 -7.4669 -7.4625 -5.8174 -5.7811 -5.0676 -5.0245 -4.9058 -4.9000 -3.8402 -3.8170 -3.6002 -3.6001 -3.1034 -3.0983 0.2722 0.2742 0.4380 0.4382 1.5377 1.5379 1.5560 1.5574 2.5476 2.5489 2.7976 2.8013 9.2440 9.2484 10.2621 10.2623 10.7572 10.7654 11.2076 11.2214 k = 0.5121 0.0708 0.0668 ( 3206 PWs) bands (ev): -21.4848 -21.4848 -21.0857 -21.0857 -16.2258 -16.2257 -16.1565 -16.1565 -7.4761 -7.4716 -5.8199 -5.7817 -5.0690 -5.0245 -4.9082 -4.9010 -3.8323 -3.8072 -3.5897 -3.5897 -3.1069 -3.1012 0.2681 0.2703 0.4314 0.4316 1.5456 1.5456 1.5617 1.5631 2.5547 2.5561 2.8032 2.8073 9.2317 9.2366 10.2229 10.2232 10.7325 10.7403 11.2407 11.2548 k = 0.5133 0.0810 0.0764 ( 3202 PWs) bands (ev): -21.4837 -21.4837 -21.0853 -21.0853 -16.2265 -16.2264 -16.1585 -16.1585 -7.4861 -7.4814 -5.8224 -5.7827 -5.0701 -5.0251 -4.9109 -4.9024 -3.8235 -3.7969 -3.5783 -3.5783 -3.1104 -3.1040 0.2637 0.2662 0.4243 0.4246 1.5539 1.5541 1.5681 1.5694 2.5624 2.5638 2.8094 2.8138 9.2184 9.2237 10.1807 10.1809 10.7059 10.7133 11.2764 11.2908 k = 0.5145 0.0912 0.0860 ( 3206 PWs) bands (ev): -21.4826 -21.4826 -21.0848 -21.0848 -16.2273 -16.2271 -16.1606 -16.1606 -7.4966 -7.4919 -5.8248 -5.7844 -5.0710 -5.0261 -4.9141 -4.9041 -3.8140 -3.7861 -3.5660 -3.5660 -3.1137 -3.1066 0.2590 0.2617 0.4169 0.4171 1.5627 1.5632 1.5752 1.5763 2.5705 2.5721 2.8161 2.8209 9.2040 9.2098 10.1355 10.1358 10.6775 10.6843 11.3146 11.3293 k = 0.5157 0.1014 0.0956 ( 3208 PWs) bands (ev): -21.4813 -21.4813 -21.0843 -21.0843 -16.2281 -16.2279 -16.1629 -16.1629 -7.5077 -7.5030 -5.8272 -5.7865 -5.0717 -5.0277 -4.9176 -4.9064 -3.8037 -3.7748 -3.5529 -3.5527 -3.1167 -3.1090 0.2541 0.2571 0.4091 0.4093 1.5717 1.5727 1.5830 1.5838 2.5792 2.5809 2.8234 2.8286 9.1887 9.1950 10.0877 10.0880 10.6473 10.6536 11.3553 11.3702 k = 0.5169 0.1116 0.1053 ( 3206 PWs) bands (ev): -21.4800 -21.4800 -21.0838 -21.0838 -16.2289 -16.2287 -16.1653 -16.1653 -7.5193 -7.5146 -5.8297 -5.7891 -5.0723 -5.0297 -4.9216 -4.9093 -3.7927 -3.7631 -3.5389 -3.5387 -3.1193 -3.1110 0.2491 0.2523 0.4010 0.4013 1.5810 1.5827 1.5915 1.5919 2.5883 2.5901 2.8312 2.8368 9.1725 9.1793 10.0375 10.0378 10.6155 10.6212 11.3982 11.4134 k = 0.5181 0.1219 0.1149 ( 3206 PWs) bands (ev): -21.4786 -21.4786 -21.0833 -21.0833 -16.2298 -16.2296 -16.1678 -16.1678 -7.5313 -7.5266 -5.8321 -5.7923 -5.0729 -5.0322 -4.9260 -4.9128 -3.7810 -3.7511 -3.5241 -3.5239 -3.1214 -3.1125 0.2439 0.2473 0.3927 0.3930 1.5905 1.5930 1.6005 1.6008 2.5978 2.5997 2.8395 2.8455 9.1554 9.1626 9.9852 9.9855 10.5823 10.5874 11.4433 11.4587 k = 0.5193 0.1321 0.1245 ( 3206 PWs) bands (ev): -21.4772 -21.4771 -21.0827 -21.0827 -16.2307 -16.2304 -16.1705 -16.1704 -7.5436 -7.5391 -5.8346 -5.7961 -5.0735 -5.0352 -4.9309 -4.9170 -3.7688 -3.7388 -3.5086 -3.5083 -3.1229 -3.1136 0.2386 0.2423 0.3842 0.3845 1.6001 1.6036 1.6097 1.6108 2.6076 2.6096 2.8484 2.8547 9.1375 9.1452 9.9311 9.9315 10.5479 10.5523 11.4904 11.5061 k = 0.5205 0.1423 0.1341 ( 3206 PWs) bands (ev): -21.4757 -21.4756 -21.0822 -21.0821 -16.2316 -16.2313 -16.1732 -16.1731 -7.5561 -7.5519 -5.8372 -5.8003 -5.0741 -5.0385 -4.9362 -4.9219 -3.7559 -3.7263 -3.4925 -3.4921 -3.1238 -3.1141 0.2332 0.2372 0.3756 0.3759 1.6100 1.6143 1.6194 1.6213 2.6177 2.6197 2.8577 2.8643 9.1188 9.1270 9.8755 9.8759 10.5124 10.5162 11.5394 11.5554 k = 0.5217 0.1525 0.1438 ( 3206 PWs) bands (ev): -21.4741 -21.4741 -21.0816 -21.0816 -16.2325 -16.2322 -16.1760 -16.1760 -7.5689 -7.5649 -5.8398 -5.8050 -5.0748 -5.0422 -4.9419 -4.9276 -3.7426 -3.7136 -3.4757 -3.4752 -3.1240 -3.1139 0.2279 0.2320 0.3669 0.3672 1.6201 1.6251 1.6298 1.6322 2.6280 2.6301 2.8675 2.8745 9.0994 9.1081 9.8187 9.8190 10.4760 10.4792 11.5900 11.6064 k = 0.5229 0.1627 0.1534 ( 3206 PWs) bands (ev): -21.4725 -21.4724 -21.0810 -21.0810 -16.2335 -16.2332 -16.1789 -16.1788 -7.5818 -7.5781 -5.8426 -5.8102 -5.0757 -5.0463 -4.9481 -4.9340 -3.7289 -3.7009 -3.4585 -3.4579 -3.1234 -3.1132 0.2225 0.2270 0.3582 0.3585 1.6304 1.6361 1.6406 1.6434 2.6384 2.6407 2.8778 2.8851 9.0794 9.0885 9.7609 9.7612 10.4390 10.4416 11.6422 11.6589 k = 0.5241 0.1729 0.1630 ( 3204 PWs) bands (ev): -21.4708 -21.4708 -21.0804 -21.0804 -16.2344 -16.2341 -16.1818 -16.1818 -7.5947 -7.5914 -5.8455 -5.8158 -5.0768 -5.0507 -4.9546 -4.9411 -3.7147 -3.6880 -3.4407 -3.4400 -3.1221 -3.1118 0.2173 0.2220 0.3496 0.3498 1.6410 1.6471 1.6518 1.6549 2.6490 2.6513 2.8885 2.8961 9.0587 9.0682 9.7023 9.7027 10.4015 10.4036 11.6958 11.7128 k = 0.5254 0.1831 0.1727 ( 3208 PWs) bands (ev): -21.4691 -21.4691 -21.0798 -21.0798 -16.2353 -16.2350 -16.1848 -16.1848 -7.6077 -7.6047 -5.8485 -5.8219 -5.0782 -5.0554 -4.9615 -4.9489 -3.7001 -3.6750 -3.4225 -3.4218 -3.1200 -3.1098 0.2122 0.2171 0.3409 0.3411 1.6518 1.6582 1.6632 1.6665 2.6597 2.6620 2.8996 2.9075 9.0376 9.0474 9.6434 9.6437 10.3638 10.3654 11.7505 11.7679 k = 0.5266 0.1933 0.1823 ( 3212 PWs) bands (ev): -21.4674 -21.4673 -21.0792 -21.0792 -16.2363 -16.2359 -16.1879 -16.1878 -7.6207 -7.6181 -5.8517 -5.8283 -5.0799 -5.0605 -4.9688 -4.9574 -3.6852 -3.6619 -3.4039 -3.4032 -3.1171 -3.1071 0.2072 0.2123 0.3324 0.3325 1.6628 1.6695 1.6748 1.6782 2.6704 2.6728 2.9111 2.9193 9.0159 9.0261 9.5842 9.5845 10.3261 10.3271 11.8062 11.8240 k = 0.5278 0.2035 0.1919 ( 3210 PWs) bands (ev): -21.4656 -21.4656 -21.0786 -21.0786 -16.2372 -16.2368 -16.1909 -16.1908 -7.6335 -7.6313 -5.8551 -5.8350 -5.0819 -5.0659 -4.9764 -4.9664 -3.6700 -3.6488 -3.3851 -3.3843 -3.1136 -3.1039 0.2025 0.2078 0.3240 0.3241 1.6739 1.6809 1.6865 1.6899 2.6811 2.6835 2.9229 2.9314 8.9939 9.0044 9.5251 9.5254 10.2886 10.2891 11.8627 11.8809 k = 0.5290 0.2138 0.2015 ( 3214 PWs) bands (ev): -21.4639 -21.4638 -21.0780 -21.0780 -16.2381 -16.2377 -16.1939 -16.1939 -7.6462 -7.6445 -5.8586 -5.8421 -5.0843 -5.0715 -4.9843 -4.9759 -3.6545 -3.6355 -3.3660 -3.3652 -3.1094 -3.1002 0.1980 0.2035 0.3157 0.3158 1.6852 1.6923 1.6981 1.7015 2.6917 2.6941 2.9351 2.9439 8.9715 8.9823 9.4663 9.4665 10.2514 10.2515 11.9197 11.9383 k = 0.5302 0.2240 0.2112 ( 3214 PWs) bands (ev): -21.4621 -21.4621 -21.0774 -21.0774 -16.2390 -16.2386 -16.1970 -16.1969 -7.6588 -7.6574 -5.8624 -5.8493 -5.0871 -5.0775 -4.9924 -4.9858 -3.6388 -3.6222 -3.3469 -3.3461 -3.1046 -3.0960 0.1937 0.1994 0.3076 0.3076 1.6965 1.7037 1.7096 1.7131 2.7022 2.7046 2.9476 2.9566 8.9489 8.9599 9.4081 9.4082 10.2144 10.2147 11.9769 11.9959 k = 0.5314 0.2342 0.2208 ( 3211 PWs) bands (ev): -21.4603 -21.4603 -21.0768 -21.0768 -16.2398 -16.2395 -16.2000 -16.1999 -7.6711 -7.6701 -5.8663 -5.8568 -5.0902 -5.0838 -5.0007 -4.9960 -3.6229 -3.6087 -3.3277 -3.3268 -3.0994 -3.0914 0.1898 0.1956 0.2997 0.2998 1.7077 1.7151 1.7211 1.7245 2.7125 2.7150 2.9603 2.9695 8.9261 8.9374 9.3505 9.3507 10.1780 10.1787 12.0342 12.0536 k = 0.5326 0.2444 0.2304 ( 3208 PWs) bands (ev): -21.4586 -21.4585 -21.0763 -21.0763 -16.2407 -16.2403 -16.2030 -16.2029 -7.6831 -7.6825 -5.8705 -5.8645 -5.0938 -5.0904 -5.0092 -5.0064 -3.6068 -3.5951 -3.3085 -3.3077 -3.0938 -3.0865 0.1861 0.1922 0.2920 0.2921 1.7189 1.7264 1.7323 1.7358 2.7227 2.7252 2.9732 2.9826 8.9033 8.9147 9.2940 9.2941 10.1424 10.1434 12.0912 12.1109 k = 0.5338 0.2546 0.2400 ( 3210 PWs) bands (ev): -21.4568 -21.4568 -21.0758 -21.0757 -16.2415 -16.2412 -16.2059 -16.2058 -7.6948 -7.6947 -5.8748 -5.8722 -5.0978 -5.0973 -5.0178 -5.0168 -3.5905 -3.5813 -3.2894 -3.2886 -3.0879 -3.0814 0.1828 0.1890 0.2846 0.2847 1.7299 1.7375 1.7434 1.7468 2.7326 2.7351 2.9863 2.9958 8.8805 8.8920 9.2386 9.2386 10.1078 10.1090 12.1475 12.1676 k = 0.5350 0.2648 0.2497 ( 3210 PWs) bands (ev): -21.4551 -21.4550 -21.0752 -21.0752 -16.2423 -16.2420 -16.2087 -16.2086 -7.7064 -7.7062 -5.8799 -5.8792 -5.1044 -5.1021 -5.0271 -5.0265 -3.5741 -3.5674 -3.2705 -3.2698 -3.0819 -3.0762 0.1799 0.1862 0.2774 0.2776 1.7407 1.7484 1.7542 1.7576 2.7423 2.7448 2.9995 3.0091 8.8579 8.8695 9.1845 9.1845 10.0742 10.0757 12.2030 12.2234 k = 0.5362 0.2750 0.2593 ( 3215 PWs) bands (ev): -21.4534 -21.4533 -21.0747 -21.0747 -16.2431 -16.2427 -16.2115 -16.2114 -7.7178 -7.7172 -5.8877 -5.8838 -5.1119 -5.1068 -5.0372 -5.0352 -3.5577 -3.5533 -3.2519 -3.2513 -3.0758 -3.0710 0.1773 0.1837 0.2705 0.2708 1.7513 1.7589 1.7648 1.7680 2.7517 2.7542 3.0126 3.0223 8.8355 8.8471 9.1319 9.1320 10.0417 10.0434 12.2571 12.2778 k = 0.5374 0.2852 0.2689 ( 3214 PWs) bands (ev): -21.4517 -21.4517 -21.0743 -21.0743 -16.2439 -16.2435 -16.2141 -16.2140 -7.7287 -7.7278 -5.8954 -5.8886 -5.1196 -5.1119 -5.0470 -5.0438 -3.5412 -3.5391 -3.2336 -3.2331 -3.0697 -3.0658 0.1750 0.1815 0.2640 0.2643 1.7615 1.7691 1.7750 1.7781 2.7608 2.7633 3.0258 3.0355 8.8136 8.8252 9.0811 9.0812 10.0103 10.0122 12.3097 12.3306 k = 0.5386 0.2954 0.2785 ( 3219 PWs) bands (ev): -21.4501 -21.4501 -21.0738 -21.0738 -16.2446 -16.2443 -16.2167 -16.2166 -7.7392 -7.7380 -5.9029 -5.8934 -5.1275 -5.1172 -5.0564 -5.0523 -3.5248 -3.5248 -3.2158 -3.2154 -3.0638 -3.0608 0.1731 0.1797 0.2577 0.2582 1.7714 1.7789 1.7848 1.7878 2.7696 2.7720 3.0388 3.0486 8.7921 8.8036 9.0321 9.0323 9.9802 9.9822 12.3604 12.3813 k = 0.5398 0.3056 0.2882 ( 3218 PWs) bands (ev): -21.4485 -21.4485 -21.0734 -21.0734 -16.2454 -16.2450 -16.2191 -16.2190 -7.7493 -7.7477 -5.9103 -5.8984 -5.1355 -5.1228 -5.0654 -5.0606 -3.5105 -3.5085 -3.1985 -3.1982 -3.0581 -3.0560 0.1716 0.1782 0.2519 0.2524 1.7808 1.7882 1.7942 1.7971 2.7780 2.7804 3.0517 3.0614 8.7713 8.7826 8.9851 8.9855 9.9513 9.9534 12.4088 12.4298 k = 0.5410 0.3159 0.2978 ( 3226 PWs) bands (ev): -21.4471 -21.4470 -21.0730 -21.0730 -16.2461 -16.2457 -16.2213 -16.2213 -7.7588 -7.7570 -5.9174 -5.9033 -5.1437 -5.1286 -5.0738 -5.0686 -3.4961 -3.4923 -3.1818 -3.1817 -3.0527 -3.0514 0.1704 0.1770 0.2464 0.2469 1.7898 1.7971 1.8032 1.8059 2.7860 2.7883 3.0643 3.0739 8.7512 8.7623 8.9404 8.9408 9.9237 9.9258 12.4548 12.4756 k = 0.5423 0.3261 0.3074 ( 3230 PWs) bands (ev): -21.4456 -21.4456 -21.0726 -21.0726 -16.2468 -16.2465 -16.2234 -16.2234 -7.7678 -7.7658 -5.9243 -5.9083 -5.1518 -5.1346 -5.0817 -5.0764 -3.4818 -3.4764 -3.1660 -3.1659 -3.0477 -3.0471 0.1695 0.1761 0.2413 0.2419 1.7983 1.8054 1.8117 1.8143 2.7936 2.7959 3.0765 3.0859 8.7319 8.7428 8.8980 8.8985 9.8974 9.8995 12.4981 12.5187 k = 0.5435 0.3363 0.3171 ( 3235 PWs) bands (ev): -21.4443 -21.4442 -21.0723 -21.0723 -16.2475 -16.2472 -16.2254 -16.2253 -7.7763 -7.7741 -5.9308 -5.9133 -5.1597 -5.1406 -5.0891 -5.0838 -3.4677 -3.4608 -3.1510 -3.1507 -3.0432 -3.0432 0.1689 0.1755 0.2366 0.2373 1.8062 1.8131 1.8197 1.8221 2.8008 2.8030 3.0882 3.0975 8.7136 8.7243 8.8581 8.8587 9.8724 9.8745 12.5386 12.5587 k = 0.5447 0.3465 0.3267 ( 3239 PWs) bands (ev): -21.4430 -21.4429 -21.0719 -21.0719 -16.2482 -16.2479 -16.2271 -16.2271 -7.7842 -7.7819 -5.9369 -5.9182 -5.1674 -5.1467 -5.0959 -5.0908 -3.4537 -3.4456 -3.1370 -3.1364 -3.0397 -3.0390 0.1686 0.1751 0.2323 0.2331 1.8136 1.8203 1.8271 1.8294 2.8076 2.8097 3.0994 3.1085 8.6963 8.7067 8.8208 8.8215 9.8487 9.8508 12.5762 12.5958 k = 0.5459 0.3567 0.3363 ( 3242 PWs) bands (ev): -21.4418 -21.4418 -21.0716 -21.0716 -16.2489 -16.2486 -16.2287 -16.2286 -7.7916 -7.7892 -5.9426 -5.9230 -5.1747 -5.1528 -5.1022 -5.0975 -3.4400 -3.4309 -3.1240 -3.1231 -3.0366 -3.0354 0.1686 0.1750 0.2285 0.2293 1.8204 1.8269 1.8339 1.8361 2.8139 2.8160 3.1100 3.1188 8.6801 8.6901 8.7862 8.7871 9.8264 9.8284 12.6109 12.6299 k = 0.5471 0.3669 0.3459 ( 3246 PWs) bands (ev): -21.4407 -21.4407 -21.0714 -21.0714 -16.2496 -16.2493 -16.2301 -16.2300 -7.7984 -7.7959 -5.9478 -5.9276 -5.1815 -5.1587 -5.1080 -5.1036 -3.4267 -3.4167 -3.1122 -3.1109 -3.0337 -3.0322 0.1688 0.1750 0.2251 0.2260 1.8266 1.8329 1.8402 1.8422 2.8198 2.8217 3.1198 3.1283 8.6650 8.6747 8.7546 8.7555 9.8053 9.8073 12.6428 12.6611 k = 0.5483 0.3771 0.3556 ( 3244 PWs) bands (ev): -21.4397 -21.4397 -21.0711 -21.0711 -16.2502 -16.2500 -16.2313 -16.2312 -7.8046 -7.8021 -5.9525 -5.9321 -5.1878 -5.1644 -5.1133 -5.1094 -3.4138 -3.4032 -3.1016 -3.0999 -3.0312 -3.0295 0.1691 0.1751 0.2223 0.2231 1.8322 1.8383 1.8458 1.8478 2.8251 2.8270 3.1288 3.1369 8.6512 8.6604 8.7260 8.7271 9.7857 9.7876 12.6720 12.6894 k = 0.5495 0.3873 0.3652 ( 3245 PWs) bands (ev): -21.4388 -21.4388 -21.0709 -21.0709 -16.2508 -16.2506 -16.2323 -16.2323 -7.8102 -7.8077 -5.9566 -5.9363 -5.1934 -5.1698 -5.1181 -5.1147 -3.4015 -3.3905 -3.0924 -3.0902 -3.0290 -3.0272 0.1696 0.1754 0.2199 0.2207 1.8372 1.8430 1.8509 1.8527 2.8300 2.8318 3.1369 3.1446 8.6385 8.6473 8.7007 8.7018 9.7674 9.7692 12.6986 12.7151 k = 0.5507 0.3975 0.3748 ( 3242 PWs) bands (ev): -21.4381 -21.4380 -21.0707 -21.0707 -16.2514 -16.2512 -16.2331 -16.2331 -7.8151 -7.8127 -5.9602 -5.9403 -5.1982 -5.1749 -5.1225 -5.1194 -3.3900 -3.3787 -3.0846 -3.0818 -3.0269 -3.0252 0.1703 0.1757 0.2181 0.2188 1.8416 1.8471 1.8554 1.8571 2.8344 2.8361 3.1439 3.1512 8.6270 8.6351 8.6789 8.6800 9.7505 9.7522 12.7228 12.7382 k = 0.5519 0.4077 0.3844 ( 3242 PWs) bands (ev): -21.4374 -21.4374 -21.0705 -21.0705 -16.2519 -16.2517 -16.2338 -16.2338 -7.8195 -7.8172 -5.9632 -5.9439 -5.2023 -5.1795 -5.1264 -5.1238 -3.3792 -3.3679 -3.0783 -3.0750 -3.0249 -3.0235 0.1710 0.1761 0.2167 0.2174 1.8454 1.8506 1.8592 1.8608 2.8383 2.8399 3.1499 3.1568 8.6165 8.6239 8.6608 8.6617 9.7350 9.7366 12.7445 12.7588 k = 0.5531 0.4180 0.3941 ( 3240 PWs) bands (ev): -21.4369 -21.4369 -21.0703 -21.0703 -16.2524 -16.2522 -16.2343 -16.2343 -7.8233 -7.8211 -5.9655 -5.9472 -5.2055 -5.1836 -5.1298 -5.1276 -3.3694 -3.3583 -3.0737 -3.0698 -3.0231 -3.0220 0.1719 0.1766 0.2159 0.2165 1.8486 1.8534 1.8624 1.8638 2.8417 2.8431 3.1547 3.1611 8.6071 8.6135 8.6466 8.6472 9.7210 9.7224 12.7638 12.7769 k = 0.5543 0.4282 0.4037 ( 3244 PWs) bands (ev): -21.4365 -21.4365 -21.0701 -21.0701 -16.2527 -16.2526 -16.2347 -16.2347 -7.8264 -7.8243 -5.9673 -5.9500 -5.2078 -5.1872 -5.1327 -5.1309 -3.3606 -3.3498 -3.0705 -3.0661 -3.0214 -3.0207 0.1728 0.1771 0.2155 0.2160 1.8512 1.8556 1.8650 1.8663 2.8446 2.8459 3.1583 3.1642 8.5989 8.6041 8.6363 8.6363 9.7084 9.7097 12.7808 12.7926 k = 0.5555 0.4384 0.4133 ( 3244 PWs) bands (ev): -21.4362 -21.4362 -21.0700 -21.0700 -16.2530 -16.2529 -16.2349 -16.2349 -7.8289 -7.8270 -5.9684 -5.9525 -5.2092 -5.1901 -5.1352 -5.1338 -3.3529 -3.3428 -3.0686 -3.0640 -3.0200 -3.0196 0.1739 0.1777 0.2155 0.2159 1.8532 1.8572 1.8669 1.8681 2.8469 2.8481 3.1607 3.1660 8.5921 8.5963 8.6290 8.6293 9.6973 9.6984 12.7952 12.8056 Writing output data file RbClO3.save init_run : 3.59s CPU 11.99s WALL ( 1 calls) electrons : 453.64s CPU 459.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.29s CPU 1.91s WALL ( 1 calls) Called by electrons: c_bands : 453.63s CPU 458.93s WALL ( 1 calls) v_of_rho : 0.14s CPU 1.01s WALL ( 1 calls) v_h : 0.00s CPU 0.02s WALL ( 1 calls) v_xc : 0.13s CPU 0.61s WALL ( 1 calls) newd : 0.20s CPU 0.49s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.07s WALL ( 290 calls) cegterg : 431.47s CPU 434.26s WALL ( 893 calls) Called by sum_band: Called by *egterg: h_psi : 162.12s CPU 170.33s WALL ( 16704 calls) s_psi : 16.70s CPU 17.48s WALL ( 16704 calls) g_psi : 0.38s CPU 0.43s WALL ( 15521 calls) cdiaghg : 187.91s CPU 184.31s WALL ( 15811 calls) cegterg:over : 35.05s CPU 31.57s WALL ( 15521 calls) cegterg:upda : 4.17s CPU 7.72s WALL ( 15521 calls) cegterg:last : 4.29s CPU 5.10s WALL ( 2078 calls) Called by h_psi: h_psi:vloc : 125.68s CPU 133.10s WALL ( 16704 calls) h_psi:vnl : 36.30s CPU 36.76s WALL ( 16704 calls) add_vuspsi : 10.39s CPU 13.79s WALL ( 16704 calls) General routines calbec : 25.86s CPU 22.86s WALL ( 16704 calls) fft : 0.32s CPU 1.03s WALL ( 19 calls) ffts : 0.00s CPU 0.47s WALL ( 4 calls) fftw : 118.18s CPU 123.77s WALL ( 1020244 calls) interpolate : 0.01s CPU 0.52s WALL ( 4 calls) davcio : 0.03s CPU 0.91s WALL ( 580 calls) Parallel routines fft_scatter : 80.55s CPU 85.65s WALL ( 1020267 calls) PWSCF : 8m13.31s CPU 9m19.72s WALL This run was terminated on: 18:11:48 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=