Program PWSCF v.5.1.1 starts on 11Oct2015 at 16:59:18 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: ./RbBrO3.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 38 23 7 1249 596 95 Max 39 24 8 1255 616 99 Sum 1855 1149 341 60083 29153 4675 bravais-lattice index = 14 lattice parameter (alat) = 8.4873 a.u. unit-cell volume = 609.8399 (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 = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.487326 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.041562 celldm(5)= 0.041562 celldm(6)= 0.041562 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.041562 0.999136 0.000000 ) a(3) = ( 0.041562 0.039869 0.998340 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.041598 -0.039970 ) b(2) = ( 0.000000 1.000865 -0.039970 ) b(3) = ( 0.000000 0.000000 1.001663 ) 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 Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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. # 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) Br 7.00 79.90400 Br( 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 -0.0005777 -0.0005551), wk = 0.0034483 k( 3) = ( 0.0277778 -0.0011555 -0.0011103), wk = 0.0034483 k( 4) = ( 0.0416667 -0.0017332 -0.0016654), wk = 0.0034483 k( 5) = ( 0.0555556 -0.0023110 -0.0022205), wk = 0.0034483 k( 6) = ( 0.0694444 -0.0028887 -0.0027757), wk = 0.0034483 k( 7) = ( 0.0833333 -0.0034665 -0.0033308), wk = 0.0034483 k( 8) = ( 0.0972222 -0.0040442 -0.0038859), wk = 0.0034483 k( 9) = ( 0.1111111 -0.0046220 -0.0044411), wk = 0.0034483 k( 10) = ( 0.1250000 -0.0051997 -0.0049962), wk = 0.0034483 k( 11) = ( 0.1388889 -0.0057775 -0.0055513), wk = 0.0034483 k( 12) = ( 0.1527778 -0.0063552 -0.0061065), wk = 0.0034483 k( 13) = ( 0.1666667 -0.0069330 -0.0066616), wk = 0.0034483 k( 14) = ( 0.1805556 -0.0075107 -0.0072167), wk = 0.0034483 k( 15) = ( 0.1944444 -0.0080884 -0.0077719), wk = 0.0034483 k( 16) = ( 0.2083333 -0.0086662 -0.0083270), wk = 0.0034483 k( 17) = ( 0.2222222 -0.0092439 -0.0088821), wk = 0.0034483 k( 18) = ( 0.2361111 -0.0098217 -0.0094373), wk = 0.0034483 k( 19) = ( 0.2500000 -0.0103994 -0.0099924), wk = 0.0034483 k( 20) = ( 0.2638889 -0.0109772 -0.0105475), wk = 0.0034483 k( 21) = ( 0.2777778 -0.0115549 -0.0111027), wk = 0.0034483 k( 22) = ( 0.2916667 -0.0121327 -0.0116578), wk = 0.0034483 k( 23) = ( 0.3055556 -0.0127104 -0.0122130), wk = 0.0034483 k( 24) = ( 0.3194444 -0.0132882 -0.0127681), wk = 0.0034483 k( 25) = ( 0.3333333 -0.0138659 -0.0133232), wk = 0.0034483 k( 26) = ( 0.3472222 -0.0144436 -0.0138784), wk = 0.0034483 k( 27) = ( 0.3611111 -0.0150214 -0.0144335), wk = 0.0034483 k( 28) = ( 0.3750000 -0.0155991 -0.0149886), wk = 0.0034483 k( 29) = ( 0.3888889 -0.0161769 -0.0155438), wk = 0.0034483 k( 30) = ( 0.4027778 -0.0167546 -0.0160989), wk = 0.0034483 k( 31) = ( 0.4166667 -0.0173324 -0.0166540), wk = 0.0034483 k( 32) = ( 0.4305556 -0.0179101 -0.0172092), wk = 0.0034483 k( 33) = ( 0.4444444 -0.0184879 -0.0177643), wk = 0.0034483 k( 34) = ( 0.4583333 -0.0190656 -0.0183194), wk = 0.0034483 k( 35) = ( 0.4722222 -0.0196434 -0.0188746), wk = 0.0034483 k( 36) = ( 0.4861111 -0.0202211 -0.0194297), wk = 0.0034483 k( 37) = ( 0.5000000 -0.0207989 -0.0199848), wk = 0.0034483 k( 38) = ( 0.5000000 -0.0207989 -0.0199848), wk = 0.0034483 k( 39) = ( 0.5000000 -0.0109685 -0.0302156), wk = 0.0034483 k( 40) = ( 0.5000000 -0.0011381 -0.0404464), wk = 0.0034483 k( 41) = ( 0.5000000 0.0086922 -0.0506772), wk = 0.0034483 k( 42) = ( 0.5000000 0.0185226 -0.0609079), wk = 0.0034483 k( 43) = ( 0.5000000 0.0283530 -0.0711387), wk = 0.0034483 k( 44) = ( 0.5000000 0.0381833 -0.0813695), wk = 0.0034483 k( 45) = ( 0.5000000 0.0480137 -0.0916003), wk = 0.0034483 k( 46) = ( 0.5000000 0.0578440 -0.1018310), wk = 0.0034483 k( 47) = ( 0.5000000 0.0676744 -0.1120618), wk = 0.0034483 k( 48) = ( 0.5000000 0.0775048 -0.1222926), wk = 0.0034483 k( 49) = ( 0.5000000 0.0873351 -0.1325234), wk = 0.0034483 k( 50) = ( 0.5000000 0.0971655 -0.1427541), wk = 0.0034483 k( 51) = ( 0.5000000 0.1069959 -0.1529849), wk = 0.0034483 k( 52) = ( 0.5000000 0.1168262 -0.1632157), wk = 0.0034483 k( 53) = ( 0.5000000 0.1266566 -0.1734465), wk = 0.0034483 k( 54) = ( 0.5000000 0.1364870 -0.1836772), wk = 0.0034483 k( 55) = ( 0.5000000 0.1463173 -0.1939080), wk = 0.0034483 k( 56) = ( 0.5000000 0.1561477 -0.2041388), wk = 0.0034483 k( 57) = ( 0.5000000 0.1659781 -0.2143696), wk = 0.0034483 k( 58) = ( 0.5000000 0.1758084 -0.2246003), wk = 0.0034483 k( 59) = ( 0.5000000 0.1856388 -0.2348311), wk = 0.0034483 k( 60) = ( 0.5000000 0.1954691 -0.2450619), wk = 0.0034483 k( 61) = ( 0.5000000 0.2052995 -0.2552927), wk = 0.0034483 k( 62) = ( 0.5000000 0.2151299 -0.2655234), wk = 0.0034483 k( 63) = ( 0.5000000 0.2249602 -0.2757542), wk = 0.0034483 k( 64) = ( 0.5000000 0.2347906 -0.2859850), wk = 0.0034483 k( 65) = ( 0.5000000 0.2446210 -0.2962158), wk = 0.0034483 k( 66) = ( 0.5000000 0.2544513 -0.3064466), wk = 0.0034483 k( 67) = ( 0.5000000 0.2642817 -0.3166773), wk = 0.0034483 k( 68) = ( 0.5000000 0.2741120 -0.3269081), wk = 0.0034483 k( 69) = ( 0.5000000 0.2839424 -0.3371389), wk = 0.0034483 k( 70) = ( 0.5000000 0.2937728 -0.3473697), wk = 0.0034483 k( 71) = ( 0.5000000 0.3036031 -0.3576004), wk = 0.0034483 k( 72) = ( 0.5000000 0.3134335 -0.3678312), wk = 0.0034483 k( 73) = ( 0.5000000 0.3232639 -0.3780620), wk = 0.0034483 k( 74) = ( 0.5000000 0.3330942 -0.3882928), wk = 0.0034483 k( 75) = ( 0.5000000 0.3429246 -0.3985235), wk = 0.0034483 k( 76) = ( 0.5000000 0.3527550 -0.4087543), wk = 0.0034483 k( 77) = ( 0.5000000 0.3625853 -0.4189851), wk = 0.0034483 k( 78) = ( 0.5000000 0.3724157 -0.4292159), wk = 0.0034483 k( 79) = ( 0.5000000 0.3822460 -0.4394466), wk = 0.0034483 k( 80) = ( 0.5000000 0.3920764 -0.4496774), wk = 0.0034483 k( 81) = ( 0.5000000 0.4019068 -0.4599082), wk = 0.0034483 k( 82) = ( 0.5000000 0.4117371 -0.4701390), wk = 0.0034483 k( 83) = ( 0.5000000 0.4215675 -0.4803697), wk = 0.0034483 k( 84) = ( 0.5000000 0.4313979 -0.4906005), wk = 0.0034483 k( 85) = ( 0.5000000 0.4412282 -0.5008313), wk = 0.0034483 k( 86) = ( 0.5383721 0.4780374 0.4208920), wk = 0.0034483 k( 87) = ( 0.5287791 0.4784364 0.4308844), wk = 0.0034483 k( 88) = ( 0.5191861 0.4788355 0.4408768), wk = 0.0034483 k( 89) = ( 0.5095930 0.4792345 0.4508692), wk = 0.0034483 k( 90) = ( 0.5000000 0.4796335 0.4608616), wk = 0.0034483 k( 91) = ( 0.5000000 0.4796335 0.4608616), wk = 0.0034483 k( 92) = ( 0.4915254 0.4715042 0.4530504), wk = 0.0034483 k( 93) = ( 0.4830508 0.4633748 0.4452392), wk = 0.0034483 k( 94) = ( 0.4745763 0.4552454 0.4374280), wk = 0.0034483 k( 95) = ( 0.4661017 0.4471160 0.4296168), wk = 0.0034483 k( 96) = ( 0.4576271 0.4389866 0.4218056), wk = 0.0034483 k( 97) = ( 0.4491525 0.4308573 0.4139943), wk = 0.0034483 k( 98) = ( 0.4406780 0.4227279 0.4061831), wk = 0.0034483 k( 99) = ( 0.4322034 0.4145985 0.3983719), wk = 0.0034483 k( 100) = ( 0.4237288 0.4064691 0.3905607), wk = 0.0034483 k( 101) = ( 0.4152542 0.3983397 0.3827495), wk = 0.0034483 k( 102) = ( 0.4067797 0.3902103 0.3749383), wk = 0.0034483 k( 103) = ( 0.3983051 0.3820810 0.3671271), wk = 0.0034483 k( 104) = ( 0.3898305 0.3739516 0.3593159), wk = 0.0034483 k( 105) = ( 0.3813559 0.3658222 0.3515046), wk = 0.0034483 k( 106) = ( 0.3728814 0.3576928 0.3436934), wk = 0.0034483 k( 107) = ( 0.3644068 0.3495634 0.3358822), wk = 0.0034483 k( 108) = ( 0.3559322 0.3414340 0.3280710), wk = 0.0034483 k( 109) = ( 0.3474576 0.3333047 0.3202598), wk = 0.0034483 k( 110) = ( 0.3389831 0.3251753 0.3124486), wk = 0.0034483 k( 111) = ( 0.3305085 0.3170459 0.3046373), wk = 0.0034483 k( 112) = ( 0.3220339 0.3089165 0.2968261), wk = 0.0034483 k( 113) = ( 0.3135593 0.3007871 0.2890149), wk = 0.0034483 k( 114) = ( 0.3050848 0.2926578 0.2812037), wk = 0.0034483 k( 115) = ( 0.2966102 0.2845284 0.2733925), wk = 0.0034483 k( 116) = ( 0.2881356 0.2763990 0.2655813), wk = 0.0034483 k( 117) = ( 0.2796610 0.2682696 0.2577701), wk = 0.0034483 k( 118) = ( 0.2711864 0.2601402 0.2499589), wk = 0.0034483 k( 119) = ( 0.2627119 0.2520108 0.2421476), wk = 0.0034483 k( 120) = ( 0.2542373 0.2438815 0.2343364), wk = 0.0034483 k( 121) = ( 0.2457627 0.2357521 0.2265252), wk = 0.0034483 k( 122) = ( 0.2372881 0.2276227 0.2187140), wk = 0.0034483 k( 123) = ( 0.2288136 0.2194933 0.2109028), wk = 0.0034483 k( 124) = ( 0.2203390 0.2113639 0.2030916), wk = 0.0034483 k( 125) = ( 0.2118644 0.2032346 0.1952804), wk = 0.0034483 k( 126) = ( 0.2033898 0.1951052 0.1874691), wk = 0.0034483 k( 127) = ( 0.1949153 0.1869758 0.1796579), wk = 0.0034483 k( 128) = ( 0.1864407 0.1788464 0.1718467), wk = 0.0034483 k( 129) = ( 0.1779661 0.1707170 0.1640355), wk = 0.0034483 k( 130) = ( 0.1694915 0.1625876 0.1562243), wk = 0.0034483 k( 131) = ( 0.1610169 0.1544583 0.1484131), wk = 0.0034483 k( 132) = ( 0.1525424 0.1463289 0.1406019), wk = 0.0034483 k( 133) = ( 0.1440678 0.1381995 0.1327906), wk = 0.0034483 k( 134) = ( 0.1355932 0.1300701 0.1249794), wk = 0.0034483 k( 135) = ( 0.1271186 0.1219407 0.1171682), wk = 0.0034483 k( 136) = ( 0.1186441 0.1138114 0.1093570), wk = 0.0034483 k( 137) = ( 0.1101695 0.1056820 0.1015458), wk = 0.0034483 k( 138) = ( 0.1016949 0.0975526 0.0937346), wk = 0.0034483 k( 139) = ( 0.0932203 0.0894232 0.0859234), wk = 0.0034483 k( 140) = ( 0.0847458 0.0812938 0.0781121), wk = 0.0034483 k( 141) = ( 0.0762712 0.0731644 0.0703009), wk = 0.0034483 k( 142) = ( 0.0677966 0.0650351 0.0624897), wk = 0.0034483 k( 143) = ( 0.0593220 0.0569057 0.0546785), wk = 0.0034483 k( 144) = ( 0.0508475 0.0487763 0.0468673), wk = 0.0034483 k( 145) = ( 0.0423729 0.0406469 0.0390561), wk = 0.0034483 k( 146) = ( 0.0338983 0.0325175 0.0312449), wk = 0.0034483 k( 147) = ( 0.0254237 0.0243881 0.0234336), wk = 0.0034483 k( 148) = ( 0.0169491 0.0162588 0.0156224), wk = 0.0034483 k( 149) = ( 0.0084746 0.0081294 0.0078112), 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) = ( 0.0098125 -0.0004082 -0.0102210), wk = 0.0034483 k( 153) = ( 0.0196251 -0.0008164 -0.0204421), wk = 0.0034483 k( 154) = ( 0.0294376 -0.0012245 -0.0306631), wk = 0.0034483 k( 155) = ( 0.0392501 -0.0016327 -0.0408842), wk = 0.0034483 k( 156) = ( 0.0490626 -0.0020409 -0.0511052), wk = 0.0034483 k( 157) = ( 0.0588752 -0.0024491 -0.0613263), wk = 0.0034483 k( 158) = ( 0.0686877 -0.0028573 -0.0715473), wk = 0.0034483 k( 159) = ( 0.0785002 -0.0032654 -0.0817684), wk = 0.0034483 k( 160) = ( 0.0883128 -0.0036736 -0.0919894), wk = 0.0034483 k( 161) = ( 0.0981253 -0.0040818 -0.1022105), wk = 0.0034483 k( 162) = ( 0.1079378 -0.0044900 -0.1124315), wk = 0.0034483 k( 163) = ( 0.1177504 -0.0048981 -0.1226526), wk = 0.0034483 k( 164) = ( 0.1275629 -0.0053063 -0.1328736), wk = 0.0034483 k( 165) = ( 0.1373754 -0.0057145 -0.1430947), wk = 0.0034483 k( 166) = ( 0.1471879 -0.0061227 -0.1533157), wk = 0.0034483 k( 167) = ( 0.1570005 -0.0065309 -0.1635368), wk = 0.0034483 k( 168) = ( 0.1668130 -0.0069390 -0.1737578), wk = 0.0034483 k( 169) = ( 0.1766255 -0.0073472 -0.1839788), wk = 0.0034483 k( 170) = ( 0.1864380 -0.0077554 -0.1941999), wk = 0.0034483 k( 171) = ( 0.1962506 -0.0081636 -0.2044209), wk = 0.0034483 k( 172) = ( 0.2060631 -0.0085718 -0.2146420), wk = 0.0034483 k( 173) = ( 0.2158756 -0.0089799 -0.2248630), wk = 0.0034483 k( 174) = ( 0.2256882 -0.0093881 -0.2350841), wk = 0.0034483 k( 175) = ( 0.2355007 -0.0097963 -0.2453051), wk = 0.0034483 k( 176) = ( 0.2453132 -0.0102045 -0.2555262), wk = 0.0034483 k( 177) = ( 0.2551258 -0.0106126 -0.2657472), wk = 0.0034483 k( 178) = ( 0.2649383 -0.0110208 -0.2759683), wk = 0.0034483 k( 179) = ( 0.2747508 -0.0114290 -0.2861893), wk = 0.0034483 k( 180) = ( 0.2845633 -0.0118372 -0.2964104), wk = 0.0034483 k( 181) = ( 0.2943759 -0.0122454 -0.3066314), wk = 0.0034483 k( 182) = ( 0.3041884 -0.0126535 -0.3168524), wk = 0.0034483 k( 183) = ( 0.3140009 -0.0130617 -0.3270735), wk = 0.0034483 k( 184) = ( 0.3238135 -0.0134699 -0.3372945), wk = 0.0034483 k( 185) = ( 0.3336260 -0.0138781 -0.3475156), wk = 0.0034483 k( 186) = ( 0.3434385 -0.0142863 -0.3577366), wk = 0.0034483 k( 187) = ( 0.3532511 -0.0146944 -0.3679577), wk = 0.0034483 k( 188) = ( 0.3630636 -0.0151026 -0.3781787), wk = 0.0034483 k( 189) = ( 0.3728761 -0.0155108 -0.3883998), wk = 0.0034483 k( 190) = ( 0.3826886 -0.0159190 -0.3986208), wk = 0.0034483 k( 191) = ( 0.3925012 -0.0163272 -0.4088419), wk = 0.0034483 k( 192) = ( 0.4023137 -0.0167353 -0.4190629), wk = 0.0034483 k( 193) = ( 0.4121262 -0.0171435 -0.4292840), wk = 0.0034483 k( 194) = ( 0.4219387 -0.0175517 -0.4395050), wk = 0.0034483 k( 195) = ( 0.4317513 -0.0179599 -0.4497261), wk = 0.0034483 k( 196) = ( 0.4415638 -0.0183680 -0.4599471), wk = 0.0034483 k( 197) = ( 0.4513763 -0.0187762 -0.4701682), wk = 0.0034483 k( 198) = ( 0.4611889 -0.0191844 -0.4803892), wk = 0.0034483 k( 199) = ( 0.4710014 -0.0195926 -0.4906102), wk = 0.0034483 k( 200) = ( 0.4808139 -0.0200008 -0.5008313), wk = 0.0034483 k( 201) = ( 0.5191861 0.4596328 -0.0399697), wk = 0.0034483 k( 202) = ( 0.5095930 0.4696332 -0.0399697), wk = 0.0034483 k( 203) = ( 0.5000000 0.4796335 -0.0399697), wk = 0.0034483 k( 204) = ( 0.5000000 0.4796335 -0.0399697), wk = 0.0034483 k( 205) = ( 0.5005814 0.4801913 -0.0260042), wk = 0.0034483 k( 206) = ( 0.5011628 0.4807490 -0.0120386), wk = 0.0034483 k( 207) = ( 0.5017442 0.4813067 0.0019269), wk = 0.0034483 k( 208) = ( 0.5023256 0.4818644 0.0158924), wk = 0.0034483 k( 209) = ( 0.5029070 0.4824221 0.0298579), wk = 0.0034483 k( 210) = ( 0.5034884 0.4829798 0.0438234), wk = 0.0034483 k( 211) = ( 0.5040698 0.4835375 0.0577889), wk = 0.0034483 k( 212) = ( 0.5046512 0.4840953 0.0717544), wk = 0.0034483 k( 213) = ( 0.5052326 0.4846530 0.0857199), wk = 0.0034483 k( 214) = ( 0.5058140 0.4852107 0.0996854), wk = 0.0034483 k( 215) = ( 0.5063954 0.4857684 0.1136509), wk = 0.0034483 k( 216) = ( 0.5069767 0.4863261 0.1276164), wk = 0.0034483 k( 217) = ( 0.5075582 0.4868838 0.1415819), wk = 0.0034483 k( 218) = ( 0.5081395 0.4874415 0.1555474), wk = 0.0034483 k( 219) = ( 0.5087209 0.4879993 0.1695129), wk = 0.0034483 k( 220) = ( 0.5093023 0.4885570 0.1834784), wk = 0.0034483 k( 221) = ( 0.5098837 0.4891147 0.1974439), wk = 0.0034483 k( 222) = ( 0.5104651 0.4896724 0.2114094), wk = 0.0034483 k( 223) = ( 0.5110465 0.4902301 0.2253749), wk = 0.0034483 k( 224) = ( 0.5116279 0.4907878 0.2393404), wk = 0.0034483 k( 225) = ( 0.5122093 0.4913455 0.2533059), wk = 0.0034483 k( 226) = ( 0.5127907 0.4919033 0.2672714), wk = 0.0034483 k( 227) = ( 0.5133721 0.4924610 0.2812369), wk = 0.0034483 k( 228) = ( 0.5139535 0.4930187 0.2952024), wk = 0.0034483 k( 229) = ( 0.5145349 0.4935764 0.3091679), wk = 0.0034483 k( 230) = ( 0.5151163 0.4941341 0.3231334), wk = 0.0034483 k( 231) = ( 0.5156977 0.4946918 0.3370990), wk = 0.0034483 k( 232) = ( 0.5162791 0.4952495 0.3510645), wk = 0.0034483 k( 233) = ( 0.5168605 0.4958073 0.3650300), wk = 0.0034483 k( 234) = ( 0.5174419 0.4963650 0.3789955), wk = 0.0034483 k( 235) = ( 0.5180233 0.4969227 0.3929610), wk = 0.0034483 k( 236) = ( 0.5186047 0.4974804 0.4069265), wk = 0.0034483 k( 237) = ( 0.5191861 0.4980381 0.4208920), wk = 0.0034483 k( 238) = ( 0.5191861 0.4980381 0.4208920), wk = 0.0034483 k( 239) = ( 0.5143895 0.4934370 0.4308844), wk = 0.0034483 k( 240) = ( 0.5095930 0.4888358 0.4408768), wk = 0.0034483 k( 241) = ( 0.5047965 0.4842347 0.4508692), wk = 0.0034483 k( 242) = ( 0.5000000 0.4796335 0.4608616), wk = 0.0034483 k( 243) = ( 0.5000000 -0.0207989 -0.0199848), wk = 0.0034483 k( 244) = ( 0.5008164 -0.0105939 -0.0101793), wk = 0.0034483 k( 245) = ( 0.5016329 -0.0003889 -0.0003737), wk = 0.0034483 k( 246) = ( 0.5024493 0.0098161 0.0094319), wk = 0.0034483 k( 247) = ( 0.5032657 0.0200210 0.0192374), wk = 0.0034483 k( 248) = ( 0.5040821 0.0302260 0.0290430), wk = 0.0034483 k( 249) = ( 0.5048986 0.0404310 0.0388486), wk = 0.0034483 k( 250) = ( 0.5057150 0.0506359 0.0486541), wk = 0.0034483 k( 251) = ( 0.5065314 0.0608409 0.0584597), wk = 0.0034483 k( 252) = ( 0.5073479 0.0710459 0.0682653), wk = 0.0034483 k( 253) = ( 0.5081643 0.0812508 0.0780708), wk = 0.0034483 k( 254) = ( 0.5089807 0.0914558 0.0878764), wk = 0.0034483 k( 255) = ( 0.5097971 0.1016608 0.0976820), wk = 0.0034483 k( 256) = ( 0.5106136 0.1118657 0.1074875), wk = 0.0034483 k( 257) = ( 0.5114300 0.1220707 0.1172931), wk = 0.0034483 k( 258) = ( 0.5122464 0.1322757 0.1270987), wk = 0.0034483 k( 259) = ( 0.5130629 0.1424807 0.1369042), wk = 0.0034483 k( 260) = ( 0.5138793 0.1526856 0.1467098), wk = 0.0034483 k( 261) = ( 0.5146957 0.1628906 0.1565154), wk = 0.0034483 k( 262) = ( 0.5155121 0.1730956 0.1663209), wk = 0.0034483 k( 263) = ( 0.5163286 0.1833005 0.1761265), wk = 0.0034483 k( 264) = ( 0.5171450 0.1935055 0.1859321), wk = 0.0034483 k( 265) = ( 0.5179614 0.2037105 0.1957376), wk = 0.0034483 k( 266) = ( 0.5187779 0.2139154 0.2055432), wk = 0.0034483 k( 267) = ( 0.5195943 0.2241204 0.2153488), wk = 0.0034483 k( 268) = ( 0.5204107 0.2343254 0.2251543), wk = 0.0034483 k( 269) = ( 0.5212271 0.2445303 0.2349599), wk = 0.0034483 k( 270) = ( 0.5220436 0.2547353 0.2447655), wk = 0.0034483 k( 271) = ( 0.5228600 0.2649403 0.2545710), wk = 0.0034483 k( 272) = ( 0.5236764 0.2751452 0.2643766), wk = 0.0034483 k( 273) = ( 0.5244929 0.2853502 0.2741822), wk = 0.0034483 k( 274) = ( 0.5253093 0.2955552 0.2839877), wk = 0.0034483 k( 275) = ( 0.5261257 0.3057602 0.2937933), wk = 0.0034483 k( 276) = ( 0.5269421 0.3159651 0.3035989), wk = 0.0034483 k( 277) = ( 0.5277586 0.3261701 0.3134044), wk = 0.0034483 k( 278) = ( 0.5285750 0.3363751 0.3232100), wk = 0.0034483 k( 279) = ( 0.5293914 0.3465800 0.3330156), wk = 0.0034483 k( 280) = ( 0.5302079 0.3567850 0.3428211), wk = 0.0034483 k( 281) = ( 0.5310243 0.3669900 0.3526267), wk = 0.0034483 k( 282) = ( 0.5318407 0.3771949 0.3624323), wk = 0.0034483 k( 283) = ( 0.5326571 0.3873999 0.3722378), wk = 0.0034483 k( 284) = ( 0.5334736 0.3976049 0.3820434), wk = 0.0034483 k( 285) = ( 0.5342900 0.4078098 0.3918490), wk = 0.0034483 k( 286) = ( 0.5351064 0.4180148 0.4016545), wk = 0.0034483 k( 287) = ( 0.5359228 0.4282198 0.4114601), wk = 0.0034483 k( 288) = ( 0.5367393 0.4384248 0.4212657), wk = 0.0034483 k( 289) = ( 0.5375557 0.4486297 0.4310712), wk = 0.0034483 k( 290) = ( 0.5383721 0.4588347 0.4408768), 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 0.0098219 -0.0098219), wk = 0.0034483 k( 40) = ( 0.5000000 0.0196437 -0.0196437), wk = 0.0034483 k( 41) = ( 0.5000000 0.0294656 -0.0294656), wk = 0.0034483 k( 42) = ( 0.5000000 0.0392875 -0.0392875), wk = 0.0034483 k( 43) = ( 0.5000000 0.0491094 -0.0491093), wk = 0.0034483 k( 44) = ( 0.5000000 0.0589312 -0.0589312), wk = 0.0034483 k( 45) = ( 0.5000000 0.0687531 -0.0687531), wk = 0.0034483 k( 46) = ( 0.5000000 0.0785750 -0.0785750), wk = 0.0034483 k( 47) = ( 0.5000000 0.0883968 -0.0883968), wk = 0.0034483 k( 48) = ( 0.5000000 0.0982187 -0.0982187), wk = 0.0034483 k( 49) = ( 0.5000000 0.1080406 -0.1080406), wk = 0.0034483 k( 50) = ( 0.5000000 0.1178624 -0.1178624), wk = 0.0034483 k( 51) = ( 0.5000000 0.1276843 -0.1276843), wk = 0.0034483 k( 52) = ( 0.5000000 0.1375062 -0.1375062), wk = 0.0034483 k( 53) = ( 0.5000000 0.1473280 -0.1473280), wk = 0.0034483 k( 54) = ( 0.5000000 0.1571499 -0.1571499), wk = 0.0034483 k( 55) = ( 0.5000000 0.1669718 -0.1669718), wk = 0.0034483 k( 56) = ( 0.5000000 0.1767936 -0.1767936), wk = 0.0034483 k( 57) = ( 0.5000000 0.1866155 -0.1866155), wk = 0.0034483 k( 58) = ( 0.5000000 0.1964374 -0.1964374), wk = 0.0034483 k( 59) = ( 0.5000000 0.2062593 -0.2062593), wk = 0.0034483 k( 60) = ( 0.5000000 0.2160811 -0.2160811), wk = 0.0034483 k( 61) = ( 0.5000000 0.2259030 -0.2259030), wk = 0.0034483 k( 62) = ( 0.5000000 0.2357249 -0.2357249), wk = 0.0034483 k( 63) = ( 0.5000000 0.2455467 -0.2455467), wk = 0.0034483 k( 64) = ( 0.5000000 0.2553686 -0.2553686), wk = 0.0034483 k( 65) = ( 0.5000000 0.2651905 -0.2651905), wk = 0.0034483 k( 66) = ( 0.5000000 0.2750123 -0.2750123), wk = 0.0034483 k( 67) = ( 0.5000000 0.2848342 -0.2848342), wk = 0.0034483 k( 68) = ( 0.5000000 0.2946561 -0.2946561), wk = 0.0034483 k( 69) = ( 0.5000000 0.3044780 -0.3044779), wk = 0.0034483 k( 70) = ( 0.5000000 0.3142998 -0.3142998), wk = 0.0034483 k( 71) = ( 0.5000000 0.3241217 -0.3241217), wk = 0.0034483 k( 72) = ( 0.5000000 0.3339436 -0.3339436), wk = 0.0034483 k( 73) = ( 0.5000000 0.3437654 -0.3437654), wk = 0.0034483 k( 74) = ( 0.5000000 0.3535873 -0.3535873), wk = 0.0034483 k( 75) = ( 0.5000000 0.3634092 -0.3634092), wk = 0.0034483 k( 76) = ( 0.5000000 0.3732310 -0.3732310), wk = 0.0034483 k( 77) = ( 0.5000000 0.3830529 -0.3830529), wk = 0.0034483 k( 78) = ( 0.5000000 0.3928748 -0.3928748), wk = 0.0034483 k( 79) = ( 0.5000000 0.4026966 -0.4026966), wk = 0.0034483 k( 80) = ( 0.5000000 0.4125185 -0.4125185), wk = 0.0034483 k( 81) = ( 0.5000000 0.4223404 -0.4223404), wk = 0.0034483 k( 82) = ( 0.5000000 0.4321623 -0.4321622), wk = 0.0034483 k( 83) = ( 0.5000000 0.4419841 -0.4419841), wk = 0.0034483 k( 84) = ( 0.5000000 0.4518060 -0.4518060), wk = 0.0034483 k( 85) = ( 0.5000000 0.4616279 -0.4616279), wk = 0.0034483 k( 86) = ( 0.5383721 0.5000000 0.4616279), wk = 0.0034483 k( 87) = ( 0.5287791 0.5000000 0.4712209), wk = 0.0034483 k( 88) = ( 0.5191861 0.5000000 0.4808139), wk = 0.0034483 k( 89) = ( 0.5095930 0.5000000 0.4904070), wk = 0.0034483 k( 90) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034483 k( 91) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034483 k( 92) = ( 0.4915254 0.4915254 0.4915254), wk = 0.0034483 k( 93) = ( 0.4830508 0.4830508 0.4830508), wk = 0.0034483 k( 94) = ( 0.4745763 0.4745763 0.4745763), wk = 0.0034483 k( 95) = ( 0.4661017 0.4661017 0.4661017), wk = 0.0034483 k( 96) = ( 0.4576271 0.4576271 0.4576271), wk = 0.0034483 k( 97) = ( 0.4491525 0.4491525 0.4491525), wk = 0.0034483 k( 98) = ( 0.4406780 0.4406780 0.4406780), wk = 0.0034483 k( 99) = ( 0.4322034 0.4322034 0.4322034), wk = 0.0034483 k( 100) = ( 0.4237288 0.4237288 0.4237288), wk = 0.0034483 k( 101) = ( 0.4152542 0.4152542 0.4152542), wk = 0.0034483 k( 102) = ( 0.4067797 0.4067797 0.4067797), wk = 0.0034483 k( 103) = ( 0.3983051 0.3983051 0.3983051), wk = 0.0034483 k( 104) = ( 0.3898305 0.3898305 0.3898305), wk = 0.0034483 k( 105) = ( 0.3813559 0.3813559 0.3813559), wk = 0.0034483 k( 106) = ( 0.3728814 0.3728814 0.3728814), wk = 0.0034483 k( 107) = ( 0.3644068 0.3644068 0.3644068), wk = 0.0034483 k( 108) = ( 0.3559322 0.3559322 0.3559322), wk = 0.0034483 k( 109) = ( 0.3474576 0.3474576 0.3474576), wk = 0.0034483 k( 110) = ( 0.3389831 0.3389831 0.3389831), wk = 0.0034483 k( 111) = ( 0.3305085 0.3305085 0.3305085), wk = 0.0034483 k( 112) = ( 0.3220339 0.3220339 0.3220339), wk = 0.0034483 k( 113) = ( 0.3135593 0.3135593 0.3135593), wk = 0.0034483 k( 114) = ( 0.3050848 0.3050848 0.3050848), wk = 0.0034483 k( 115) = ( 0.2966102 0.2966102 0.2966102), wk = 0.0034483 k( 116) = ( 0.2881356 0.2881356 0.2881356), wk = 0.0034483 k( 117) = ( 0.2796610 0.2796610 0.2796610), wk = 0.0034483 k( 118) = ( 0.2711864 0.2711864 0.2711864), wk = 0.0034483 k( 119) = ( 0.2627119 0.2627119 0.2627119), wk = 0.0034483 k( 120) = ( 0.2542373 0.2542373 0.2542373), wk = 0.0034483 k( 121) = ( 0.2457627 0.2457627 0.2457627), wk = 0.0034483 k( 122) = ( 0.2372881 0.2372881 0.2372881), wk = 0.0034483 k( 123) = ( 0.2288136 0.2288136 0.2288136), wk = 0.0034483 k( 124) = ( 0.2203390 0.2203390 0.2203390), wk = 0.0034483 k( 125) = ( 0.2118644 0.2118644 0.2118644), wk = 0.0034483 k( 126) = ( 0.2033898 0.2033898 0.2033898), wk = 0.0034483 k( 127) = ( 0.1949153 0.1949153 0.1949152), wk = 0.0034483 k( 128) = ( 0.1864407 0.1864407 0.1864407), wk = 0.0034483 k( 129) = ( 0.1779661 0.1779661 0.1779661), wk = 0.0034483 k( 130) = ( 0.1694915 0.1694915 0.1694915), wk = 0.0034483 k( 131) = ( 0.1610169 0.1610169 0.1610169), wk = 0.0034483 k( 132) = ( 0.1525424 0.1525424 0.1525424), wk = 0.0034483 k( 133) = ( 0.1440678 0.1440678 0.1440678), wk = 0.0034483 k( 134) = ( 0.1355932 0.1355932 0.1355932), wk = 0.0034483 k( 135) = ( 0.1271186 0.1271186 0.1271186), wk = 0.0034483 k( 136) = ( 0.1186441 0.1186441 0.1186441), wk = 0.0034483 k( 137) = ( 0.1101695 0.1101695 0.1101695), wk = 0.0034483 k( 138) = ( 0.1016949 0.1016949 0.1016949), wk = 0.0034483 k( 139) = ( 0.0932203 0.0932203 0.0932203), wk = 0.0034483 k( 140) = ( 0.0847458 0.0847458 0.0847458), wk = 0.0034483 k( 141) = ( 0.0762712 0.0762712 0.0762712), wk = 0.0034483 k( 142) = ( 0.0677966 0.0677966 0.0677966), wk = 0.0034483 k( 143) = ( 0.0593220 0.0593220 0.0593220), wk = 0.0034483 k( 144) = ( 0.0508475 0.0508475 0.0508475), wk = 0.0034483 k( 145) = ( 0.0423729 0.0423729 0.0423729), wk = 0.0034483 k( 146) = ( 0.0338983 0.0338983 0.0338983), wk = 0.0034483 k( 147) = ( 0.0254237 0.0254237 0.0254237), wk = 0.0034483 k( 148) = ( 0.0169491 0.0169491 0.0169491), wk = 0.0034483 k( 149) = ( 0.0084746 0.0084746 0.0084746), 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) = ( 0.0098125 0.0000000 -0.0098125), wk = 0.0034483 k( 153) = ( 0.0196251 0.0000000 -0.0196251), wk = 0.0034483 k( 154) = ( 0.0294376 0.0000000 -0.0294376), wk = 0.0034483 k( 155) = ( 0.0392501 0.0000000 -0.0392501), wk = 0.0034483 k( 156) = ( 0.0490626 -0.0000000 -0.0490627), wk = 0.0034483 k( 157) = ( 0.0588752 0.0000000 -0.0588752), wk = 0.0034483 k( 158) = ( 0.0686877 0.0000000 -0.0686877), wk = 0.0034483 k( 159) = ( 0.0785002 0.0000000 -0.0785002), wk = 0.0034483 k( 160) = ( 0.0883128 0.0000000 -0.0883128), wk = 0.0034483 k( 161) = ( 0.0981253 0.0000000 -0.0981253), wk = 0.0034483 k( 162) = ( 0.1079378 0.0000000 -0.1079378), wk = 0.0034483 k( 163) = ( 0.1177504 0.0000000 -0.1177503), wk = 0.0034483 k( 164) = ( 0.1275629 0.0000000 -0.1275629), wk = 0.0034483 k( 165) = ( 0.1373754 -0.0000000 -0.1373754), wk = 0.0034483 k( 166) = ( 0.1471879 0.0000000 -0.1471879), wk = 0.0034483 k( 167) = ( 0.1570005 0.0000000 -0.1570005), wk = 0.0034483 k( 168) = ( 0.1668130 0.0000000 -0.1668130), wk = 0.0034483 k( 169) = ( 0.1766255 0.0000000 -0.1766255), wk = 0.0034483 k( 170) = ( 0.1864380 -0.0000000 -0.1864380), wk = 0.0034483 k( 171) = ( 0.1962506 0.0000000 -0.1962506), wk = 0.0034483 k( 172) = ( 0.2060631 0.0000000 -0.2060631), wk = 0.0034483 k( 173) = ( 0.2158756 0.0000000 -0.2158756), wk = 0.0034483 k( 174) = ( 0.2256882 -0.0000000 -0.2256882), wk = 0.0034483 k( 175) = ( 0.2355007 0.0000000 -0.2355007), wk = 0.0034483 k( 176) = ( 0.2453132 -0.0000000 -0.2453132), wk = 0.0034483 k( 177) = ( 0.2551258 0.0000000 -0.2551258), wk = 0.0034483 k( 178) = ( 0.2649383 0.0000000 -0.2649383), wk = 0.0034483 k( 179) = ( 0.2747508 -0.0000000 -0.2747508), wk = 0.0034483 k( 180) = ( 0.2845633 0.0000000 -0.2845634), wk = 0.0034483 k( 181) = ( 0.2943759 0.0000000 -0.2943759), wk = 0.0034483 k( 182) = ( 0.3041884 -0.0000000 -0.3041884), wk = 0.0034483 k( 183) = ( 0.3140009 0.0000000 -0.3140009), wk = 0.0034483 k( 184) = ( 0.3238135 0.0000000 -0.3238135), wk = 0.0034483 k( 185) = ( 0.3336260 -0.0000000 -0.3336260), wk = 0.0034483 k( 186) = ( 0.3434385 0.0000000 -0.3434385), wk = 0.0034483 k( 187) = ( 0.3532511 0.0000000 -0.3532510), wk = 0.0034483 k( 188) = ( 0.3630636 0.0000000 -0.3630636), wk = 0.0034483 k( 189) = ( 0.3728761 -0.0000000 -0.3728761), wk = 0.0034483 k( 190) = ( 0.3826886 0.0000000 -0.3826886), wk = 0.0034483 k( 191) = ( 0.3925012 0.0000000 -0.3925012), wk = 0.0034483 k( 192) = ( 0.4023137 0.0000000 -0.4023137), wk = 0.0034483 k( 193) = ( 0.4121262 -0.0000000 -0.4121262), wk = 0.0034483 k( 194) = ( 0.4219387 -0.0000000 -0.4219387), wk = 0.0034483 k( 195) = ( 0.4317513 0.0000000 -0.4317513), wk = 0.0034483 k( 196) = ( 0.4415638 0.0000000 -0.4415638), wk = 0.0034483 k( 197) = ( 0.4513763 -0.0000000 -0.4513763), wk = 0.0034483 k( 198) = ( 0.4611889 -0.0000000 -0.4611889), wk = 0.0034483 k( 199) = ( 0.4710014 0.0000000 -0.4710014), wk = 0.0034483 k( 200) = ( 0.4808139 0.0000000 -0.4808139), wk = 0.0034483 k( 201) = ( 0.5191861 0.4808139 -0.0000000), wk = 0.0034483 k( 202) = ( 0.5095930 0.4904070 -0.0000000), wk = 0.0034483 k( 203) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034483 k( 204) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034483 k( 205) = ( 0.5005814 0.5005814 0.0139887), wk = 0.0034483 k( 206) = ( 0.5011628 0.5011628 0.0279775), wk = 0.0034483 k( 207) = ( 0.5017442 0.5017442 0.0419662), wk = 0.0034483 k( 208) = ( 0.5023256 0.5023256 0.0559549), wk = 0.0034483 k( 209) = ( 0.5029070 0.5029070 0.0699436), wk = 0.0034483 k( 210) = ( 0.5034884 0.5034884 0.0839323), wk = 0.0034483 k( 211) = ( 0.5040698 0.5040698 0.0979211), wk = 0.0034483 k( 212) = ( 0.5046512 0.5046512 0.1119098), wk = 0.0034483 k( 213) = ( 0.5052326 0.5052326 0.1258985), wk = 0.0034483 k( 214) = ( 0.5058140 0.5058140 0.1398872), wk = 0.0034483 k( 215) = ( 0.5063954 0.5063954 0.1538759), wk = 0.0034483 k( 216) = ( 0.5069767 0.5069767 0.1678647), wk = 0.0034483 k( 217) = ( 0.5075582 0.5075582 0.1818534), wk = 0.0034483 k( 218) = ( 0.5081395 0.5081395 0.1958421), wk = 0.0034483 k( 219) = ( 0.5087209 0.5087209 0.2098308), wk = 0.0034483 k( 220) = ( 0.5093023 0.5093023 0.2238196), wk = 0.0034483 k( 221) = ( 0.5098837 0.5098837 0.2378083), wk = 0.0034483 k( 222) = ( 0.5104651 0.5104651 0.2517970), wk = 0.0034483 k( 223) = ( 0.5110465 0.5110465 0.2657857), wk = 0.0034483 k( 224) = ( 0.5116279 0.5116279 0.2797745), wk = 0.0034483 k( 225) = ( 0.5122093 0.5122093 0.2937632), wk = 0.0034483 k( 226) = ( 0.5127907 0.5127907 0.3077519), wk = 0.0034483 k( 227) = ( 0.5133721 0.5133721 0.3217406), wk = 0.0034483 k( 228) = ( 0.5139535 0.5139535 0.3357293), wk = 0.0034483 k( 229) = ( 0.5145349 0.5145349 0.3497181), wk = 0.0034483 k( 230) = ( 0.5151163 0.5151163 0.3637068), wk = 0.0034483 k( 231) = ( 0.5156977 0.5156977 0.3776955), wk = 0.0034483 k( 232) = ( 0.5162791 0.5162791 0.3916842), wk = 0.0034483 k( 233) = ( 0.5168605 0.5168605 0.4056730), wk = 0.0034483 k( 234) = ( 0.5174419 0.5174419 0.4196617), wk = 0.0034483 k( 235) = ( 0.5180233 0.5180233 0.4336504), wk = 0.0034483 k( 236) = ( 0.5186047 0.5186047 0.4476391), wk = 0.0034483 k( 237) = ( 0.5191861 0.5191861 0.4616279), wk = 0.0034483 k( 238) = ( 0.5191861 0.5191861 0.4616279), wk = 0.0034483 k( 239) = ( 0.5143895 0.5143895 0.4712209), wk = 0.0034483 k( 240) = ( 0.5095930 0.5095930 0.4808139), wk = 0.0034483 k( 241) = ( 0.5047965 0.5047965 0.4904070), wk = 0.0034483 k( 242) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034483 k( 243) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034483 k( 244) = ( 0.5008164 0.0102301 0.0102301), wk = 0.0034483 k( 245) = ( 0.5016329 0.0204602 0.0204602), wk = 0.0034483 k( 246) = ( 0.5024493 0.0306902 0.0306902), wk = 0.0034483 k( 247) = ( 0.5032657 0.0409203 0.0409203), wk = 0.0034483 k( 248) = ( 0.5040821 0.0511504 0.0511504), wk = 0.0034483 k( 249) = ( 0.5048986 0.0613805 0.0613805), wk = 0.0034483 k( 250) = ( 0.5057150 0.0716106 0.0716106), wk = 0.0034483 k( 251) = ( 0.5065314 0.0818407 0.0818407), wk = 0.0034483 k( 252) = ( 0.5073479 0.0920708 0.0920707), wk = 0.0034483 k( 253) = ( 0.5081643 0.1023008 0.1023008), wk = 0.0034483 k( 254) = ( 0.5089807 0.1125309 0.1125309), wk = 0.0034483 k( 255) = ( 0.5097971 0.1227610 0.1227610), wk = 0.0034483 k( 256) = ( 0.5106136 0.1329911 0.1329911), wk = 0.0034483 k( 257) = ( 0.5114300 0.1432212 0.1432212), wk = 0.0034483 k( 258) = ( 0.5122464 0.1534513 0.1534513), wk = 0.0034483 k( 259) = ( 0.5130629 0.1636813 0.1636813), wk = 0.0034483 k( 260) = ( 0.5138793 0.1739114 0.1739114), wk = 0.0034483 k( 261) = ( 0.5146957 0.1841415 0.1841415), wk = 0.0034483 k( 262) = ( 0.5155121 0.1943716 0.1943716), wk = 0.0034483 k( 263) = ( 0.5163286 0.2046017 0.2046017), wk = 0.0034483 k( 264) = ( 0.5171450 0.2148318 0.2148318), wk = 0.0034483 k( 265) = ( 0.5179614 0.2250618 0.2250618), wk = 0.0034483 k( 266) = ( 0.5187779 0.2352919 0.2352919), wk = 0.0034483 k( 267) = ( 0.5195943 0.2455220 0.2455220), wk = 0.0034483 k( 268) = ( 0.5204107 0.2557521 0.2557521), wk = 0.0034483 k( 269) = ( 0.5212271 0.2659822 0.2659822), wk = 0.0034483 k( 270) = ( 0.5220436 0.2762123 0.2762123), wk = 0.0034483 k( 271) = ( 0.5228600 0.2864423 0.2864423), wk = 0.0034483 k( 272) = ( 0.5236764 0.2966724 0.2966724), wk = 0.0034483 k( 273) = ( 0.5244929 0.3069025 0.3069025), wk = 0.0034483 k( 274) = ( 0.5253093 0.3171326 0.3171326), wk = 0.0034483 k( 275) = ( 0.5261257 0.3273627 0.3273627), wk = 0.0034483 k( 276) = ( 0.5269421 0.3375928 0.3375928), wk = 0.0034483 k( 277) = ( 0.5277586 0.3478228 0.3478228), wk = 0.0034483 k( 278) = ( 0.5285750 0.3580529 0.3580529), wk = 0.0034483 k( 279) = ( 0.5293914 0.3682830 0.3682830), wk = 0.0034483 k( 280) = ( 0.5302079 0.3785131 0.3785131), wk = 0.0034483 k( 281) = ( 0.5310243 0.3887432 0.3887432), wk = 0.0034483 k( 282) = ( 0.5318407 0.3989733 0.3989733), wk = 0.0034483 k( 283) = ( 0.5326571 0.4092033 0.4092033), wk = 0.0034483 k( 284) = ( 0.5334736 0.4194334 0.4194334), wk = 0.0034483 k( 285) = ( 0.5342900 0.4296635 0.4296635), wk = 0.0034483 k( 286) = ( 0.5351064 0.4398936 0.4398936), wk = 0.0034483 k( 287) = ( 0.5359228 0.4501237 0.4501237), wk = 0.0034483 k( 288) = ( 0.5367393 0.4603538 0.4603538), wk = 0.0034483 k( 289) = ( 0.5375557 0.4705839 0.4705838), wk = 0.0034483 k( 290) = ( 0.5383721 0.4808139 0.4808139), wk = 0.0034483 Dense grid: 60083 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 29153 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 156, 42) NL pseudopotentials 0.11 Mb ( 78, 90) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1253) G-vector shells 0.01 Mb ( 1064) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 156, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.12 Mb ( 90, 2, 42) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./RbBrO3.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 42.4 secs Computing kpt #: 2 total cpu time spent up to now is 43.6 secs Computing kpt #: 3 total cpu time spent up to now is 44.6 secs Computing kpt #: 4 total cpu time spent up to now is 46.0 secs Computing kpt #: 5 total cpu time spent up to now is 47.0 secs Computing kpt #: 6 total cpu time spent up to now is 48.1 secs Computing kpt #: 7 total cpu time spent up to now is 49.1 secs Computing kpt #: 8 total cpu time spent up to now is 50.3 secs Computing kpt #: 9 total cpu time spent up to now is 51.6 secs Computing kpt #: 10 total cpu time spent up to now is 52.8 secs Computing kpt #: 11 total cpu time spent up to now is 53.9 secs Computing kpt #: 12 total cpu time spent up to now is 54.9 secs Computing kpt #: 13 total cpu time spent up to now is 56.1 secs Computing kpt #: 14 total cpu time spent up to now is 57.2 secs Computing kpt #: 15 total cpu time spent up to now is 58.3 secs Computing kpt #: 16 total cpu time spent up to now is 59.4 secs Computing kpt #: 17 total cpu time spent up to now is 60.5 secs Computing kpt #: 18 total cpu time spent up to now is 61.6 secs Computing kpt #: 19 total cpu time spent up to now is 62.7 secs Computing kpt #: 20 total cpu time spent up to now is 63.8 secs Computing kpt #: 21 total cpu time spent up to now is 65.0 secs Computing kpt #: 22 total cpu time spent up to now is 66.1 secs Computing kpt #: 23 total cpu time spent up to now is 67.1 secs Computing kpt #: 24 total cpu time spent up to now is 68.3 secs Computing kpt #: 25 total cpu time spent up to now is 69.4 secs Computing kpt #: 26 total cpu time spent up to now is 70.5 secs Computing kpt #: 27 total cpu time spent up to now is 71.7 secs Computing kpt #: 28 total cpu time spent up to now is 72.8 secs Computing kpt #: 29 total cpu time spent up to now is 73.8 secs Computing kpt #: 30 total cpu time spent up to now is 74.8 secs Computing kpt #: 31 total cpu time spent up to now is 75.9 secs Computing kpt #: 32 total cpu time spent up to now is 77.1 secs Computing kpt #: 33 total cpu time spent up to now is 78.1 secs Computing kpt #: 34 total cpu time spent up to now is 79.2 secs Computing kpt #: 35 total cpu time spent up to now is 80.2 secs Computing kpt #: 36 total cpu time spent up to now is 81.2 secs Computing kpt #: 37 total cpu time spent up to now is 82.4 secs Computing kpt #: 38 total cpu time spent up to now is 83.5 secs Computing kpt #: 39 total cpu time spent up to now is 84.8 secs Computing kpt #: 40 total cpu time spent up to now is 85.9 secs Computing kpt #: 41 total cpu time spent up to now is 87.2 secs Computing kpt #: 42 total cpu time spent up to now is 88.3 secs Computing kpt #: 43 total cpu time spent up to now is 89.5 secs Computing kpt #: 44 total cpu time spent up to now is 90.5 secs Computing kpt #: 45 total cpu time spent up to now is 91.7 secs Computing kpt #: 46 total cpu time spent up to now is 92.8 secs Computing kpt #: 47 total cpu time spent up to now is 94.1 secs Computing kpt #: 48 total cpu time spent up to now is 95.3 secs Computing kpt #: 49 total cpu time spent up to now is 96.5 secs Computing kpt #: 50 total cpu time spent up to now is 97.8 secs Computing kpt #: 51 total cpu time spent up to now is 99.0 secs Computing kpt #: 52 total cpu time spent up to now is 100.2 secs Computing kpt #: 53 total cpu time spent up to now is 101.5 secs Computing kpt #: 54 total cpu time spent up to now is 102.8 secs Computing kpt #: 55 total cpu time spent up to now is 104.1 secs Computing kpt #: 56 total cpu time spent up to now is 105.3 secs Computing kpt #: 57 total cpu time spent up to now is 106.6 secs Computing kpt #: 58 total cpu time spent up to now is 107.8 secs Computing kpt #: 59 total cpu time spent up to now is 109.1 secs Computing kpt #: 60 total cpu time spent up to now is 110.4 secs Computing kpt #: 61 total cpu time spent up to now is 111.7 secs Computing kpt #: 62 total cpu time spent up to now is 113.1 secs Computing kpt #: 63 total cpu time spent up to now is 114.5 secs Computing kpt #: 64 total cpu time spent up to now is 115.8 secs Computing kpt #: 65 total cpu time spent up to now is 117.2 secs Computing kpt #: 66 total cpu time spent up to now is 118.6 secs Computing kpt #: 67 total cpu time spent up to now is 120.1 secs Computing kpt #: 68 total cpu time spent up to now is 121.5 secs Computing kpt #: 69 total cpu time spent up to now is 123.0 secs Computing kpt #: 70 total cpu time spent up to now is 124.6 secs Computing kpt #: 71 total cpu time spent up to now is 126.2 secs Computing kpt #: 72 total cpu time spent up to now is 127.9 secs Computing kpt #: 73 total cpu time spent up to now is 129.6 secs Computing kpt #: 74 total cpu time spent up to now is 131.2 secs Computing kpt #: 75 total cpu time spent up to now is 132.9 secs Computing kpt #: 76 total cpu time spent up to now is 134.6 secs Computing kpt #: 77 total cpu time spent up to now is 136.4 secs Computing kpt #: 78 total cpu time spent up to now is 138.2 secs Computing kpt #: 79 total cpu time spent up to now is 140.1 secs Computing kpt #: 80 total cpu time spent up to now is 142.1 secs Computing kpt #: 81 total cpu time spent up to now is 143.8 secs Computing kpt #: 82 total cpu time spent up to now is 145.7 secs Computing kpt #: 83 total cpu time spent up to now is 147.6 secs Computing kpt #: 84 total cpu time spent up to now is 149.4 secs Computing kpt #: 85 total cpu time spent up to now is 151.2 secs Computing kpt #: 86 total cpu time spent up to now is 153.1 secs Computing kpt #: 87 total cpu time spent up to now is 154.8 secs Computing kpt #: 88 total cpu time spent up to now is 156.4 secs Computing kpt #: 89 total cpu time spent up to now is 157.9 secs Computing kpt #: 90 total cpu time spent up to now is 159.4 secs Computing kpt #: 91 total cpu time spent up to now is 160.8 secs Computing kpt #: 92 total cpu time spent up to now is 162.4 secs Computing kpt #: 93 total cpu time spent up to now is 164.0 secs Computing kpt #: 94 total cpu time spent up to now is 165.6 secs Computing kpt #: 95 total cpu time spent up to now is 167.4 secs Computing kpt #: 96 total cpu time spent up to now is 169.2 secs Computing kpt #: 97 total cpu time spent up to now is 171.1 secs Computing kpt #: 98 total cpu time spent up to now is 173.1 secs Computing kpt #: 99 total cpu time spent up to now is 175.2 secs Computing kpt #: 100 total cpu time spent up to now is 177.7 secs Computing kpt #: 101 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 180.3 secs Computing kpt #: 102 total cpu time spent up to now is 182.5 secs Computing kpt #: 103 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 185.1 secs Computing kpt #: 104 total cpu time spent up to now is 187.6 secs Computing kpt #: 105 total cpu time spent up to now is 189.3 secs Computing kpt #: 106 total cpu time spent up to now is 191.0 secs Computing kpt #: 107 total cpu time spent up to now is 192.4 secs Computing kpt #: 108 total cpu time spent up to now is 193.7 secs Computing kpt #: 109 total cpu time spent up to now is 195.0 secs Computing kpt #: 110 total cpu time spent up to now is 196.3 secs Computing kpt #: 111 total cpu time spent up to now is 197.5 secs Computing kpt #: 112 total cpu time spent up to now is 199.3 secs Computing kpt #: 113 total cpu time spent up to now is 201.1 secs Computing kpt #: 114 total cpu time spent up to now is 202.8 secs Computing kpt #: 115 total cpu time spent up to now is 204.2 secs Computing kpt #: 116 total cpu time spent up to now is 205.6 secs Computing kpt #: 117 total cpu time spent up to now is 206.7 secs Computing kpt #: 118 total cpu time spent up to now is 207.8 secs Computing kpt #: 119 total cpu time spent up to now is 208.9 secs Computing kpt #: 120 total cpu time spent up to now is 210.0 secs Computing kpt #: 121 total cpu time spent up to now is 211.2 secs Computing kpt #: 122 total cpu time spent up to now is 212.3 secs Computing kpt #: 123 total cpu time spent up to now is 213.3 secs Computing kpt #: 124 total cpu time spent up to now is 214.4 secs Computing kpt #: 125 total cpu time spent up to now is 215.3 secs Computing kpt #: 126 total cpu time spent up to now is 216.4 secs Computing kpt #: 127 total cpu time spent up to now is 217.3 secs Computing kpt #: 128 total cpu time spent up to now is 218.3 secs Computing kpt #: 129 total cpu time spent up to now is 219.3 secs Computing kpt #: 130 total cpu time spent up to now is 220.4 secs Computing kpt #: 131 total cpu time spent up to now is 221.4 secs Computing kpt #: 132 total cpu time spent up to now is 222.4 secs Computing kpt #: 133 total cpu time spent up to now is 223.3 secs Computing kpt #: 134 total cpu time spent up to now is 224.3 secs Computing kpt #: 135 total cpu time spent up to now is 225.2 secs Computing kpt #: 136 total cpu time spent up to now is 226.2 secs Computing kpt #: 137 total cpu time spent up to now is 227.2 secs Computing kpt #: 138 total cpu time spent up to now is 228.2 secs Computing kpt #: 139 total cpu time spent up to now is 229.2 secs Computing kpt #: 140 total cpu time spent up to now is 230.3 secs Computing kpt #: 141 total cpu time spent up to now is 231.3 secs Computing kpt #: 142 total cpu time spent up to now is 232.3 secs Computing kpt #: 143 total cpu time spent up to now is 233.4 secs Computing kpt #: 144 total cpu time spent up to now is 234.4 secs Computing kpt #: 145 total cpu time spent up to now is 235.5 secs Computing kpt #: 146 total cpu time spent up to now is 236.5 secs Computing kpt #: 147 total cpu time spent up to now is 237.6 secs Computing kpt #: 148 total cpu time spent up to now is 238.8 secs Computing kpt #: 149 total cpu time spent up to now is 239.8 secs Computing kpt #: 150 total cpu time spent up to now is 240.8 secs Computing kpt #: 151 total cpu time spent up to now is 241.9 secs Computing kpt #: 152 total cpu time spent up to now is 243.0 secs Computing kpt #: 153 total cpu time spent up to now is 244.1 secs Computing kpt #: 154 total cpu time spent up to now is 245.2 secs Computing kpt #: 155 total cpu time spent up to now is 246.4 secs Computing kpt #: 156 total cpu time spent up to now is 247.4 secs Computing kpt #: 157 total cpu time spent up to now is 248.5 secs Computing kpt #: 158 total cpu time spent up to now is 249.7 secs Computing kpt #: 159 total cpu time spent up to now is 250.8 secs Computing kpt #: 160 total cpu time spent up to now is 251.8 secs Computing kpt #: 161 total cpu time spent up to now is 252.9 secs Computing kpt #: 162 total cpu time spent up to now is 254.0 secs Computing kpt #: 163 total cpu time spent up to now is 255.2 secs Computing kpt #: 164 total cpu time spent up to now is 256.3 secs Computing kpt #: 165 total cpu time spent up to now is 257.3 secs Computing kpt #: 166 total cpu time spent up to now is 258.4 secs Computing kpt #: 167 total cpu time spent up to now is 259.5 secs Computing kpt #: 168 total cpu time spent up to now is 260.6 secs Computing kpt #: 169 total cpu time spent up to now is 261.7 secs Computing kpt #: 170 total cpu time spent up to now is 262.7 secs Computing kpt #: 171 total cpu time spent up to now is 263.8 secs Computing kpt #: 172 total cpu time spent up to now is 264.9 secs Computing kpt #: 173 total cpu time spent up to now is 266.1 secs Computing kpt #: 174 total cpu time spent up to now is 267.2 secs Computing kpt #: 175 total cpu time spent up to now is 268.3 secs Computing kpt #: 176 total cpu time spent up to now is 269.4 secs Computing kpt #: 177 total cpu time spent up to now is 270.6 secs Computing kpt #: 178 total cpu time spent up to now is 271.7 secs Computing kpt #: 179 total cpu time spent up to now is 273.0 secs Computing kpt #: 180 total cpu time spent up to now is 274.2 secs Computing kpt #: 181 total cpu time spent up to now is 275.4 secs Computing kpt #: 182 total cpu time spent up to now is 276.6 secs Computing kpt #: 183 total cpu time spent up to now is 277.8 secs Computing kpt #: 184 total cpu time spent up to now is 279.1 secs Computing kpt #: 185 total cpu time spent up to now is 280.4 secs Computing kpt #: 186 total cpu time spent up to now is 281.7 secs Computing kpt #: 187 total cpu time spent up to now is 283.0 secs Computing kpt #: 188 total cpu time spent up to now is 284.4 secs Computing kpt #: 189 total cpu time spent up to now is 285.8 secs Computing kpt #: 190 total cpu time spent up to now is 287.1 secs Computing kpt #: 191 total cpu time spent up to now is 288.5 secs Computing kpt #: 192 total cpu time spent up to now is 289.9 secs Computing kpt #: 193 total cpu time spent up to now is 291.4 secs Computing kpt #: 194 total cpu time spent up to now is 292.9 secs Computing kpt #: 195 total cpu time spent up to now is 294.6 secs Computing kpt #: 196 total cpu time spent up to now is 296.3 secs Computing kpt #: 197 total cpu time spent up to now is 298.0 secs Computing kpt #: 198 total cpu time spent up to now is 299.7 secs Computing kpt #: 199 total cpu time spent up to now is 301.4 secs Computing kpt #: 200 total cpu time spent up to now is 303.1 secs Computing kpt #: 201 total cpu time spent up to now is 304.7 secs Computing kpt #: 202 total cpu time spent up to now is 306.2 secs Computing kpt #: 203 total cpu time spent up to now is 307.9 secs Computing kpt #: 204 total cpu time spent up to now is 309.6 secs Computing kpt #: 205 total cpu time spent up to now is 311.4 secs Computing kpt #: 206 total cpu time spent up to now is 313.1 secs Computing kpt #: 207 total cpu time spent up to now is 314.6 secs Computing kpt #: 208 total cpu time spent up to now is 316.3 secs Computing kpt #: 209 total cpu time spent up to now is 318.0 secs Computing kpt #: 210 total cpu time spent up to now is 319.6 secs Computing kpt #: 211 total cpu time spent up to now is 321.4 secs Computing kpt #: 212 total cpu time spent up to now is 323.0 secs Computing kpt #: 213 total cpu time spent up to now is 325.0 secs Computing kpt #: 214 total cpu time spent up to now is 326.6 secs Computing kpt #: 215 total cpu time spent up to now is 328.7 secs Computing kpt #: 216 total cpu time spent up to now is 330.5 secs Computing kpt #: 217 total cpu time spent up to now is 332.5 secs Computing kpt #: 218 total cpu time spent up to now is 334.4 secs Computing kpt #: 219 total cpu time spent up to now is 336.3 secs Computing kpt #: 220 total cpu time spent up to now is 338.4 secs Computing kpt #: 221 total cpu time spent up to now is 340.2 secs Computing kpt #: 222 total cpu time spent up to now is 342.0 secs Computing kpt #: 223 total cpu time spent up to now is 344.0 secs Computing kpt #: 224 total cpu time spent up to now is 345.9 secs Computing kpt #: 225 total cpu time spent up to now is 347.8 secs Computing kpt #: 226 total cpu time spent up to now is 349.8 secs Computing kpt #: 227 total cpu time spent up to now is 351.8 secs Computing kpt #: 228 total cpu time spent up to now is 353.6 secs Computing kpt #: 229 total cpu time spent up to now is 355.6 secs Computing kpt #: 230 total cpu time spent up to now is 357.6 secs Computing kpt #: 231 total cpu time spent up to now is 359.4 secs Computing kpt #: 232 total cpu time spent up to now is 361.3 secs Computing kpt #: 233 total cpu time spent up to now is 363.2 secs Computing kpt #: 234 total cpu time spent up to now is 365.2 secs Computing kpt #: 235 total cpu time spent up to now is 367.0 secs Computing kpt #: 236 total cpu time spent up to now is 368.9 secs Computing kpt #: 237 total cpu time spent up to now is 370.6 secs Computing kpt #: 238 total cpu time spent up to now is 372.3 secs Computing kpt #: 239 total cpu time spent up to now is 373.9 secs Computing kpt #: 240 total cpu time spent up to now is 375.5 secs Computing kpt #: 241 total cpu time spent up to now is 377.1 secs Computing kpt #: 242 total cpu time spent up to now is 378.5 secs Computing kpt #: 243 total cpu time spent up to now is 379.5 secs Computing kpt #: 244 total cpu time spent up to now is 380.6 secs Computing kpt #: 245 total cpu time spent up to now is 381.8 secs Computing kpt #: 246 total cpu time spent up to now is 382.9 secs Computing kpt #: 247 total cpu time spent up to now is 384.0 secs Computing kpt #: 248 total cpu time spent up to now is 385.0 secs Computing kpt #: 249 total cpu time spent up to now is 386.2 secs Computing kpt #: 250 total cpu time spent up to now is 387.3 secs Computing kpt #: 251 total cpu time spent up to now is 388.4 secs Computing kpt #: 252 total cpu time spent up to now is 389.5 secs Computing kpt #: 253 total cpu time spent up to now is 390.5 secs Computing kpt #: 254 total cpu time spent up to now is 391.7 secs Computing kpt #: 255 total cpu time spent up to now is 392.8 secs Computing kpt #: 256 total cpu time spent up to now is 394.0 secs Computing kpt #: 257 total cpu time spent up to now is 395.2 secs Computing kpt #: 258 total cpu time spent up to now is 396.4 secs Computing kpt #: 259 total cpu time spent up to now is 397.6 secs Computing kpt #: 260 total cpu time spent up to now is 398.7 secs Computing kpt #: 261 total cpu time spent up to now is 400.1 secs Computing kpt #: 262 total cpu time spent up to now is 401.4 secs Computing kpt #: 263 total cpu time spent up to now is 402.7 secs Computing kpt #: 264 total cpu time spent up to now is 404.0 secs Computing kpt #: 265 total cpu time spent up to now is 405.2 secs Computing kpt #: 266 total cpu time spent up to now is 406.6 secs Computing kpt #: 267 total cpu time spent up to now is 408.0 secs Computing kpt #: 268 total cpu time spent up to now is 409.3 secs Computing kpt #: 269 total cpu time spent up to now is 410.7 secs Computing kpt #: 270 total cpu time spent up to now is 412.2 secs Computing kpt #: 271 total cpu time spent up to now is 413.7 secs Computing kpt #: 272 total cpu time spent up to now is 415.2 secs Computing kpt #: 273 total cpu time spent up to now is 416.9 secs Computing kpt #: 274 total cpu time spent up to now is 418.5 secs Computing kpt #: 275 total cpu time spent up to now is 420.1 secs Computing kpt #: 276 total cpu time spent up to now is 421.8 secs Computing kpt #: 277 total cpu time spent up to now is 423.6 secs Computing kpt #: 278 total cpu time spent up to now is 425.3 secs Computing kpt #: 279 total cpu time spent up to now is 427.1 secs Computing kpt #: 280 total cpu time spent up to now is 428.9 secs Computing kpt #: 281 total cpu time spent up to now is 430.7 secs Computing kpt #: 282 total cpu time spent up to now is 432.7 secs Computing kpt #: 283 total cpu time spent up to now is 434.5 secs Computing kpt #: 284 total cpu time spent up to now is 436.4 secs Computing kpt #: 285 total cpu time spent up to now is 438.0 secs Computing kpt #: 286 total cpu time spent up to now is 439.9 secs Computing kpt #: 287 total cpu time spent up to now is 441.7 secs Computing kpt #: 288 total cpu time spent up to now is 443.6 secs Computing kpt #: 289 total cpu time spent up to now is 445.5 secs Computing kpt #: 290 total cpu time spent up to now is 447.1 secs ethr = 2.94E-11, avg # of iterations = 48.0 total cpu time spent up to now is 447.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3641 PWs) bands (ev): -20.6509 -20.6509 -18.8915 -18.8915 -14.3801 -14.3801 -14.3293 -14.3293 -7.4306 -7.4306 -5.3386 -5.3386 -4.5020 -4.5020 -4.4807 -4.4807 -2.9719 -2.9719 -2.7312 -2.7312 -2.6296 -2.6296 1.8084 1.8084 1.8131 1.8131 2.3623 2.3623 2.3912 2.3912 2.6926 2.6926 2.8557 2.8557 9.2008 9.2008 10.1135 10.1135 10.3332 10.3332 10.6426 10.6426 k = 0.0139-0.0006-0.0006 ( 3641 PWs) bands (ev): -20.6509 -20.6509 -18.8915 -18.8915 -14.3803 -14.3801 -14.3294 -14.3294 -7.4315 -7.4311 -5.3404 -5.3368 -4.5055 -4.4992 -4.4804 -4.4803 -2.9822 -2.9608 -2.7316 -2.7315 -2.6374 -2.6178 1.8077 1.8081 1.8127 1.8127 2.3598 2.3628 2.3901 2.3901 2.6920 2.6961 2.8555 2.8557 9.1999 9.2046 10.1095 10.1147 10.3315 10.3317 10.6418 10.6442 k = 0.0278-0.0012-0.0011 ( 3639 PWs) bands (ev): -20.6507 -20.6507 -18.8913 -18.8912 -14.3807 -14.3803 -14.3298 -14.3297 -7.4340 -7.4331 -5.3421 -5.3350 -4.5095 -4.4975 -4.4795 -4.4789 -2.9913 -2.9491 -2.7328 -2.7321 -2.6406 -2.6024 1.8061 1.8068 1.8114 1.8115 2.3550 2.3612 2.3870 2.3875 2.6945 2.7023 2.8552 2.8556 9.2018 9.2112 10.1025 10.1133 10.3267 10.3269 10.6417 10.6464 k = 0.0417-0.0017-0.0017 ( 3639 PWs) bands (ev): -20.6505 -20.6505 -18.8909 -18.8909 -14.3815 -14.3808 -14.3303 -14.3303 -7.4379 -7.4365 -5.3439 -5.3333 -4.5138 -4.4967 -4.4783 -4.4765 -2.9993 -2.9372 -2.7350 -2.7330 -2.6388 -2.5838 1.8034 1.8046 1.8093 1.8094 2.3477 2.3572 2.3826 2.3843 2.6996 2.7108 2.8547 2.8554 9.2062 9.2207 10.0923 10.1091 10.3189 10.3193 10.6425 10.6494 k = 0.0556-0.0023-0.0022 ( 3643 PWs) bands (ev): -20.6502 -20.6502 -18.8905 -18.8903 -14.3825 -14.3816 -14.3311 -14.3311 -7.4432 -7.4414 -5.3456 -5.3315 -4.5183 -4.4966 -4.4768 -4.4736 -3.0059 -2.9256 -2.7377 -2.7338 -2.6321 -2.5622 1.7999 1.8013 1.8063 1.8066 2.3377 2.3499 2.3783 2.3808 2.7069 2.7210 2.8541 2.8550 9.2130 9.2330 10.0783 10.1022 10.3082 10.3096 10.6443 10.6534 k = 0.0694-0.0029-0.0028 ( 3641 PWs) bands (ev): -20.6499 -20.6498 -18.8898 -18.8897 -14.3837 -14.3826 -14.3320 -14.3320 -7.4499 -7.4477 -5.3473 -5.3299 -4.5228 -4.4968 -4.4752 -4.4703 -3.0114 -2.9147 -2.7407 -2.7347 -2.6204 -2.5379 1.7954 1.7971 1.8025 1.8029 2.3257 2.3395 2.3745 2.3775 2.7159 2.7323 2.8534 2.8545 9.2219 9.2480 10.0601 10.0922 10.2954 10.2984 10.6474 10.6585 k = 0.0833-0.0035-0.0033 ( 3643 PWs) bands (ev): -20.6494 -20.6494 -18.8891 -18.8889 -14.3853 -14.3840 -14.3331 -14.3330 -7.4578 -7.4552 -5.3489 -5.3282 -4.5272 -4.4973 -4.4735 -4.4669 -3.0156 -2.9050 -2.7436 -2.7354 -2.6039 -2.5110 1.7899 1.7921 1.7978 1.7983 2.3121 2.3268 2.3712 2.3743 2.7260 2.7443 2.8525 2.8539 9.2323 9.2654 10.0374 10.0790 10.2812 10.2864 10.6518 10.6648 k = 0.0972-0.0040-0.0039 ( 3650 PWs) bands (ev): -20.6489 -20.6489 -18.8882 -18.8880 -14.3872 -14.3857 -14.3342 -14.3341 -7.4669 -7.4639 -5.3504 -5.3266 -4.5316 -4.4978 -4.4717 -4.4635 -3.0186 -2.8967 -2.7460 -2.7361 -2.5828 -2.4816 1.7835 1.7862 1.7923 1.7928 2.2976 2.3126 2.3680 2.3710 2.7368 2.7566 2.8515 2.8530 9.2437 9.2849 10.0099 10.0623 10.2664 10.2742 10.6578 10.6725 k = 0.1111-0.0046-0.0044 ( 3652 PWs) bands (ev): -20.6483 -20.6483 -18.8872 -18.8870 -14.3895 -14.3877 -14.3354 -14.3352 -7.4771 -7.4738 -5.3519 -5.3251 -4.5358 -4.4984 -4.4699 -4.4602 -3.0207 -2.8899 -2.7480 -2.7366 -2.5571 -2.4499 1.7761 1.7795 1.7859 1.7862 2.2829 2.2978 2.3648 2.3675 2.7478 2.7689 2.8503 2.8520 9.2555 9.3060 9.9778 10.0425 10.2519 10.2623 10.6654 10.6818 k = 0.1250-0.0052-0.0050 ( 3654 PWs) bands (ev): -20.6476 -20.6476 -18.8861 -18.8859 -14.3921 -14.3901 -14.3366 -14.3363 -7.4884 -7.4847 -5.3532 -5.3237 -4.5399 -4.4988 -4.4679 -4.4570 -3.0217 -2.8847 -2.7495 -2.7371 -2.5274 -2.4160 1.7678 1.7720 1.7788 1.7788 2.2684 2.2828 2.3614 2.3639 2.7588 2.7808 2.8489 2.8508 9.2667 9.3283 9.9413 10.0198 10.2381 10.2511 10.6748 10.6927 k = 0.1389-0.0058-0.0056 ( 3654 PWs) bands (ev): -20.6469 -20.6468 -18.8849 -18.8846 -14.3952 -14.3929 -14.3377 -14.3374 -7.5005 -7.4966 -5.3544 -5.3223 -4.5437 -4.4993 -4.4660 -4.4541 -3.0220 -2.8809 -2.7505 -2.7375 -2.4939 -2.3801 1.7585 1.7637 1.7704 1.7709 2.2545 2.2683 2.3578 2.3601 2.7696 2.7923 2.8474 2.8495 9.2762 9.3508 9.9015 9.9954 10.2254 10.2407 10.6860 10.7053 k = 0.1528-0.0064-0.0061 ( 3656 PWs) bands (ev): -20.6461 -20.6461 -18.8836 -18.8833 -14.3985 -14.3961 -14.3388 -14.3384 -7.5133 -7.5092 -5.3555 -5.3210 -4.5472 -4.4996 -4.4640 -4.4513 -3.0214 -2.8783 -2.7511 -2.7378 -2.4570 -2.3422 1.7481 1.7546 1.7612 1.7624 2.2414 2.2545 2.3539 2.3561 2.7799 2.8031 2.8457 2.8479 9.2825 9.3721 9.8596 9.9706 10.2139 10.2311 10.6990 10.7197 k = 0.1667-0.0069-0.0067 ( 3659 PWs) bands (ev): -20.6453 -20.6452 -18.8822 -18.8819 -14.4023 -14.3997 -14.3398 -14.3394 -7.5268 -7.5225 -5.3565 -5.3198 -4.5505 -4.4999 -4.4620 -4.4487 -3.0203 -2.8766 -2.7514 -2.7381 -2.4172 -2.3028 1.7367 1.7443 1.7516 1.7535 2.2295 2.2418 2.3499 2.3519 2.7896 2.8131 2.8438 2.8462 9.2840 9.3903 9.8181 9.9472 10.2036 10.2223 10.7141 10.7361 k = 0.1806-0.0075-0.0072 ( 3655 PWs) bands (ev): -20.6444 -20.6443 -18.8807 -18.8804 -14.4063 -14.4037 -14.3406 -14.3402 -7.5409 -7.5363 -5.3573 -5.3188 -4.5534 -4.5001 -4.4600 -4.4463 -3.0185 -2.8756 -2.7514 -2.7382 -2.3750 -2.2618 1.7243 1.7328 1.7419 1.7441 2.2188 2.2303 2.3457 2.3475 2.7985 2.8223 2.8418 2.8444 9.2792 9.4021 9.7801 9.9273 10.1943 10.2142 10.7313 10.7544 k = 0.1944-0.0081-0.0078 ( 3659 PWs) bands (ev): -20.6435 -20.6434 -18.8792 -18.8789 -14.4107 -14.4079 -14.3414 -14.3409 -7.5553 -7.5506 -5.3580 -5.3178 -4.5560 -4.5002 -4.4581 -4.4442 -3.0163 -2.8753 -2.7513 -2.7384 -2.3308 -2.2197 1.7109 1.7200 1.7320 1.7346 2.2096 2.2202 2.3412 2.3429 2.8067 2.8305 2.8398 2.8424 9.2665 9.4032 9.7502 9.9122 10.1860 10.2068 10.7506 10.7747 k = 0.2083-0.0087-0.0083 ( 3653 PWs) bands (ev): -20.6425 -20.6425 -18.8776 -18.8773 -14.4154 -14.4125 -14.3420 -14.3415 -7.5700 -7.5652 -5.3585 -5.3170 -4.5582 -4.5003 -4.4561 -4.4423 -3.0136 -2.8754 -2.7510 -2.7385 -2.2850 -2.1767 1.6966 1.7062 1.7222 1.7248 2.2018 2.2116 2.3367 2.3383 2.8140 2.8358 2.8398 2.8404 9.2451 9.3891 9.7331 9.9033 10.1786 10.2002 10.7721 10.7972 k = 0.2222-0.0092-0.0089 ( 3652 PWs) bands (ev): -20.6415 -20.6415 -18.8759 -18.8756 -14.4202 -14.4173 -14.3425 -14.3420 -7.5849 -7.5800 -5.3588 -5.3163 -4.5600 -4.5004 -4.4542 -4.4406 -3.0105 -2.8759 -2.7507 -2.7386 -2.2380 -2.1330 1.6816 1.6914 1.7124 1.7150 2.1956 2.2045 2.3320 2.3335 2.8203 2.8342 2.8385 2.8454 9.2149 9.3584 9.7304 9.9008 10.1720 10.1941 10.7960 10.8218 k = 0.2361-0.0098-0.0094 ( 3650 PWs) bands (ev): -20.6405 -20.6405 -18.8742 -18.8739 -14.4252 -14.4223 -14.3429 -14.3424 -7.5997 -7.5949 -5.3589 -5.3157 -4.5614 -4.5005 -4.4523 -4.4391 -3.0072 -2.8766 -2.7502 -2.7386 -2.1902 -2.0890 1.6660 1.6759 1.7027 1.7051 2.1908 2.1989 2.3273 2.3286 2.8250 2.8318 2.8372 2.8510 9.1765 9.3134 9.7398 9.9041 10.1661 10.1887 10.8223 10.8487 k = 0.2500-0.0104-0.0100 ( 3654 PWs) bands (ev): -20.6396 -20.6395 -18.8726 -18.8722 -14.4303 -14.4274 -14.3432 -14.3428 -7.6146 -7.6098 -5.3588 -5.3153 -4.5624 -4.5005 -4.4504 -4.4377 -3.0036 -2.8776 -2.7498 -2.7387 -2.1421 -2.0449 1.6500 1.6598 1.6930 1.6953 2.1875 2.1948 2.3225 2.3237 2.8271 2.8291 2.8377 2.8559 9.1312 9.2585 9.7573 9.9121 10.1611 10.1839 10.8510 10.8777 k = 0.2639-0.0110-0.0105 ( 3654 PWs) bands (ev): -20.6386 -20.6385 -18.8709 -18.8706 -14.4355 -14.4326 -14.3435 -14.3430 -7.6292 -7.6244 -5.3586 -5.3151 -4.5631 -4.5007 -4.4486 -4.4366 -2.9997 -2.8788 -2.7493 -2.7387 -2.0939 -2.0010 1.6337 1.6435 1.6834 1.6857 2.1854 2.1921 2.3176 2.3188 2.8263 2.8263 2.8402 2.8599 9.0804 9.1973 9.7792 9.9235 10.1570 10.1798 10.8820 10.9088 k = 0.2778-0.0116-0.0111 ( 3654 PWs) bands (ev): -20.6376 -20.6375 -18.8692 -18.8689 -14.4407 -14.4379 -14.3437 -14.3432 -7.6435 -7.6389 -5.3582 -5.3150 -4.5633 -4.5008 -4.4469 -4.4357 -2.9957 -2.8802 -2.7487 -2.7387 -2.0460 -1.9577 1.6174 1.6270 1.6741 1.6762 2.1847 2.1906 2.3129 2.3139 2.8234 2.8242 2.8433 2.8632 9.0258 9.1324 9.8033 9.9369 10.1537 10.1763 10.9154 10.9420 k = 0.2917-0.0121-0.0117 ( 3651 PWs) bands (ev): -20.6366 -20.6366 -18.8675 -18.8672 -14.4459 -14.4431 -14.3438 -14.3434 -7.6575 -7.6529 -5.3576 -5.3150 -4.5631 -4.5011 -4.4452 -4.4349 -2.9915 -2.8818 -2.7482 -2.7388 -1.9988 -1.9153 1.6013 1.6106 1.6650 1.6670 2.1850 2.1904 2.3081 2.3091 2.8205 2.8216 2.8462 2.8658 8.9687 9.0657 9.8280 9.9511 10.1515 10.1736 10.9509 10.9770 k = 0.3056-0.0127-0.0122 ( 3649 PWs) bands (ev): -20.6356 -20.6356 -18.8659 -18.8656 -14.4510 -14.4483 -14.3439 -14.3435 -7.6709 -7.6665 -5.3568 -5.3153 -4.5626 -4.5015 -4.4436 -4.4342 -2.9871 -2.8835 -2.7477 -2.7388 -1.9527 -1.8741 1.5854 1.5944 1.6562 1.6581 2.1863 2.1912 2.3035 2.3044 2.8176 2.8189 2.8487 2.8678 8.9103 8.9985 9.8521 9.9651 10.1504 10.1716 10.9882 11.0137 k = 0.3194-0.0133-0.0128 ( 3645 PWs) bands (ev): -20.6347 -20.6347 -18.8643 -18.8640 -14.4559 -14.4533 -14.3439 -14.3435 -7.6838 -7.6796 -5.3559 -5.3157 -4.5617 -4.5020 -4.4421 -4.4337 -2.9827 -2.8854 -2.7471 -2.7388 -1.9079 -1.8344 1.5700 1.5785 1.6478 1.6496 2.1885 2.1929 2.2990 2.2998 2.8148 2.8161 2.8508 2.8691 8.8518 8.9318 9.8750 9.9780 10.1505 10.1703 11.0270 11.0516 k = 0.3333-0.0139-0.0133 ( 3641 PWs) bands (ev): -20.6338 -20.6338 -18.8628 -18.8625 -14.4607 -14.4582 -14.3439 -14.3436 -7.6961 -7.6921 -5.3548 -5.3163 -4.5604 -4.5027 -4.4407 -4.4333 -2.9782 -2.8874 -2.7466 -2.7389 -1.8648 -1.7965 1.5552 1.5633 1.6399 1.6415 2.1915 2.1953 2.2947 2.2955 2.8120 2.8133 2.8525 2.8699 8.7941 8.8666 9.8963 9.9894 10.1518 10.1698 11.0670 11.0903 k = 0.3472-0.0144-0.0139 ( 3642 PWs) bands (ev): -20.6330 -20.6330 -18.8613 -18.8610 -14.4652 -14.4629 -14.3439 -14.3436 -7.7076 -7.7038 -5.3535 -5.3170 -4.5588 -4.5036 -4.4394 -4.4329 -2.9736 -2.8896 -2.7461 -2.7390 -1.8237 -1.7607 1.5412 1.5487 1.6324 1.6339 2.1949 2.1984 2.2906 2.2913 2.8092 2.8105 2.8538 2.8702 8.7382 8.8036 9.9156 9.9989 10.1542 10.1700 11.1075 11.1294 k = 0.3611-0.0150-0.0144 ( 3645 PWs) bands (ev): -20.6322 -20.6322 -18.8599 -18.8597 -14.4695 -14.4674 -14.3439 -14.3436 -7.7183 -7.7148 -5.3521 -5.3179 -4.5569 -4.5048 -4.4382 -4.4326 -2.9690 -2.8920 -2.7455 -2.7391 -1.7848 -1.7273 1.5280 1.5350 1.6254 1.6268 2.1988 2.2019 2.2867 2.2874 2.8066 2.8079 2.8548 2.8702 8.6847 8.7435 9.9329 10.0064 10.1576 10.1709 11.1479 11.1683 k = 0.3750-0.0156-0.0150 ( 3645 PWs) bands (ev): -20.6315 -20.6314 -18.8587 -18.8584 -14.4735 -14.4715 -14.3438 -14.3436 -7.7281 -7.7249 -5.3506 -5.3189 -4.5548 -4.5061 -4.4371 -4.4324 -2.9643 -2.8946 -2.7450 -2.7392 -1.7485 -1.6965 1.5158 1.5222 1.6189 1.6202 2.2030 2.2057 2.2832 2.2837 2.8042 2.8054 2.8556 2.8697 8.6345 8.6869 9.9480 10.0120 10.1618 10.1723 11.1877 11.2064 k = 0.3889-0.0162-0.0155 ( 3645 PWs) bands (ev): -20.6308 -20.6308 -18.8575 -18.8573 -14.4772 -14.4754 -14.3438 -14.3435 -7.7371 -7.7342 -5.3490 -5.3201 -4.5524 -4.5077 -4.4361 -4.4322 -2.9597 -2.8973 -2.7445 -2.7393 -1.7149 -1.6685 1.5047 1.5104 1.6131 1.6142 2.2072 2.2096 2.2799 2.2803 2.8019 2.8030 2.8562 2.8690 8.5881 8.6343 9.9610 10.0160 10.1663 10.1743 11.2260 11.2429 k = 0.4028-0.0168-0.0161 ( 3647 PWs) bands (ev): -20.6302 -20.6302 -18.8564 -18.8562 -14.4804 -14.4788 -14.3437 -14.3435 -7.7451 -7.7425 -5.3472 -5.3214 -4.5497 -4.5095 -4.4352 -4.4321 -2.9551 -2.9001 -2.7441 -2.7394 -1.6844 -1.6437 1.4947 1.4998 1.6079 1.6089 2.2115 2.2135 2.2769 2.2773 2.7998 2.8008 2.8566 2.8681 8.5461 8.5863 9.9722 10.0185 10.1709 10.1766 11.2623 11.2772 k = 0.4167-0.0173-0.0167 ( 3647 PWs) bands (ev): -20.6296 -20.6296 -18.8555 -18.8553 -14.4833 -14.4819 -14.3437 -14.3435 -7.7520 -7.7498 -5.3454 -5.3229 -4.5469 -4.5116 -4.4345 -4.4320 -2.9505 -2.9031 -2.7436 -2.7396 -1.6571 -1.6221 1.4860 1.4904 1.6033 1.6042 2.2155 2.2172 2.2743 2.2746 2.7980 2.7989 2.8571 2.8671 8.5090 8.5434 9.9816 10.0198 10.1753 10.1792 11.2957 11.3086 k = 0.4306-0.0179-0.0172 ( 3641 PWs) bands (ev): -20.6292 -20.6292 -18.8546 -18.8545 -14.4858 -14.4846 -14.3436 -14.3435 -7.7580 -7.7561 -5.3435 -5.3245 -4.5439 -4.5139 -4.4338 -4.4319 -2.9460 -2.9063 -2.7432 -2.7398 -1.6333 -1.6040 1.4786 1.4823 1.5994 1.6001 2.2191 2.2206 2.2721 2.2723 2.7964 2.7972 2.8575 2.8660 8.4773 8.5059 9.9895 10.0203 10.1793 10.1817 11.3256 11.3364 k = 0.4444-0.0185-0.0178 ( 3641 PWs) bands (ev): -20.6288 -20.6288 -18.8540 -18.8538 -14.4878 -14.4869 -14.3436 -14.3434 -7.7628 -7.7613 -5.3416 -5.3261 -4.5408 -4.5164 -4.4333 -4.4318 -2.9415 -2.9097 -2.7427 -2.7400 -1.6130 -1.5895 1.4725 1.4755 1.5962 1.5968 2.2224 2.2235 2.2702 2.2704 2.7951 2.7957 2.8579 2.8648 8.4514 8.4742 9.9960 10.0199 10.1827 10.1840 11.3512 11.3600 k = 0.4583-0.0191-0.0183 ( 3646 PWs) bands (ev): -20.6285 -20.6285 -18.8534 -18.8533 -14.4894 -14.4887 -14.3435 -14.3434 -7.7666 -7.7654 -5.3396 -5.3279 -4.5377 -4.5191 -4.4328 -4.4318 -2.9371 -2.9132 -2.7423 -2.7403 -1.5964 -1.5788 1.4678 1.4701 1.5937 1.5941 2.2250 2.2259 2.2688 2.2689 2.7941 2.7946 2.8584 2.8636 8.4315 8.4485 10.0015 10.0190 10.1854 10.1861 11.3721 11.3787 k = 0.4722-0.0196-0.0189 ( 3651 PWs) bands (ev): -20.6283 -20.6283 -18.8530 -18.8530 -14.4905 -14.4900 -14.3435 -14.3434 -7.7692 -7.7685 -5.3376 -5.3298 -4.5345 -4.5220 -4.4324 -4.4318 -2.9329 -2.9169 -2.7419 -2.7406 -1.5836 -1.5719 1.4646 1.4660 1.5919 1.5922 2.2270 2.2276 2.2677 2.2678 2.7934 2.7937 2.8590 2.8625 8.4179 8.4293 10.0060 10.0174 10.1874 10.1876 11.3877 11.3921 k = 0.4861-0.0202-0.0194 ( 3658 PWs) bands (ev): -20.6282 -20.6282 -18.8528 -18.8528 -14.4911 -14.4908 -14.3435 -14.3434 -7.7708 -7.7704 -5.3356 -5.3317 -4.5313 -4.5250 -4.4322 -4.4319 -2.9287 -2.9207 -2.7416 -2.7409 -1.5748 -1.5689 1.4627 1.4635 1.5909 1.5910 2.2283 2.2286 2.2671 2.2672 2.7930 2.7931 2.8597 2.8614 8.4108 8.4165 10.0098 10.0154 10.1885 10.1886 11.3977 11.3999 k = 0.5000-0.0208-0.0200 ( 3654 PWs) bands (ev): -20.6281 -20.6281 -18.8527 -18.8527 -14.4912 -14.4912 -14.3434 -14.3434 -7.7711 -7.7711 -5.3336 -5.3336 -4.5281 -4.5281 -4.4320 -4.4320 -2.9246 -2.9246 -2.7412 -2.7412 -1.5698 -1.5698 1.4624 1.4624 1.5906 1.5906 2.2288 2.2288 2.2669 2.2669 2.7929 2.7929 2.8605 2.8605 8.4103 8.4103 10.0129 10.0129 10.1889 10.1889 11.4018 11.4018 k = 0.5000-0.0208-0.0200 ( 3654 PWs) bands (ev): -20.6281 -20.6281 -18.8527 -18.8527 -14.4912 -14.4912 -14.3434 -14.3434 -7.7711 -7.7711 -5.3336 -5.3336 -4.5281 -4.5281 -4.4320 -4.4320 -2.9246 -2.9246 -2.7412 -2.7412 -1.5698 -1.5698 1.4624 1.4624 1.5906 1.5906 2.2288 2.2288 2.2669 2.2669 2.7929 2.7929 2.8605 2.8605 8.4103 8.4103 10.0129 10.0129 10.1889 10.1889 11.4018 11.4018 k = 0.5000-0.0110-0.0302 ( 3658 PWs) bands (ev): -20.6281 -20.6281 -18.8526 -18.8526 -14.4916 -14.4909 -14.3441 -14.3432 -7.7720 -7.7716 -5.3355 -5.3319 -4.5303 -4.5258 -4.4340 -4.4301 -2.9424 -2.9056 -2.7596 -2.7206 -1.5718 -1.5677 1.4589 1.4601 1.5911 1.5923 2.2259 2.2295 2.2674 2.2695 2.7930 2.7931 2.8603 2.8631 8.4092 8.4098 9.9991 10.0234 10.1762 10.1984 11.4028 11.4042 k = 0.5000-0.0011-0.0404 ( 3646 PWs) bands (ev): -20.6280 -20.6280 -18.8523 -18.8522 -14.4922 -14.4906 -14.3451 -14.3435 -7.7742 -7.7733 -5.3374 -5.3302 -4.5323 -4.5235 -4.4360 -4.4283 -2.9587 -2.8859 -2.7750 -2.6980 -1.5735 -1.5652 1.4502 1.4524 1.5936 1.5958 2.2216 2.2278 2.2710 2.2745 2.7934 2.7936 2.8627 2.8680 8.4066 8.4076 9.9820 10.0306 10.1605 10.2047 11.4074 11.4101 k = 0.5000 0.0087-0.0507 ( 3644 PWs) bands (ev): -20.6279 -20.6279 -18.8517 -18.8516 -14.4928 -14.4905 -14.3466 -14.3441 -7.7777 -7.7764 -5.3393 -5.3286 -4.5342 -4.5212 -4.4382 -4.4266 -2.9733 -2.8670 -2.7863 -2.6737 -1.5749 -1.5626 1.4372 1.4402 1.5971 1.6000 2.2168 2.2244 2.2767 2.2812 2.7943 2.7945 2.8673 2.8749 8.4023 8.4038 9.9616 10.0339 10.1421 10.2079 11.4154 11.4193 k = 0.5000 0.0185-0.0609 ( 3646 PWs) bands (ev): -20.6278 -20.6278 -18.8509 -18.8507 -14.4935 -14.4904 -14.3486 -14.3452 -7.7824 -7.7808 -5.3412 -5.3272 -4.5359 -4.5190 -4.4405 -4.4251 -2.9860 -2.8524 -2.7898 -2.6478 -1.5761 -1.5596 1.4211 1.4247 1.6006 1.6040 2.2120 2.2204 2.2837 2.2892 2.7956 2.7960 2.8740 2.8838 8.3965 8.3985 9.9376 10.0323 10.1220 10.2081 11.4268 11.4319 k = 0.5000 0.0284-0.0711 ( 3648 PWs) bands (ev): -20.6276 -20.6276 -18.8498 -18.8496 -14.4943 -14.4905 -14.3509 -14.3468 -7.7885 -7.7864 -5.3431 -5.3260 -4.5374 -4.5170 -4.4428 -4.4236 -2.9968 -2.8467 -2.7808 -2.6205 -1.5771 -1.5565 1.4026 1.4069 1.6034 1.6071 2.2076 2.2162 2.2915 2.2982 2.7974 2.7983 2.8826 2.8942 8.3891 8.3915 9.9100 10.0240 10.1019 10.2053 11.4414 11.4476 k = 0.5000 0.0382-0.0814 ( 3646 PWs) bands (ev): -20.6274 -20.6274 -18.8485 -18.8483 -14.4951 -14.4906 -14.3536 -14.3487 -7.7958 -7.7933 -5.3451 -5.3249 -4.5387 -4.5151 -4.4452 -4.4223 -3.0056 -2.8484 -2.7612 -2.5919 -1.5778 -1.5530 1.3825 1.3873 1.6050 1.6088 2.2037 2.2121 2.2999 2.3080 2.8000 2.8014 2.8929 2.9060 8.3802 8.3831 9.8787 10.0066 10.0844 10.1995 11.4593 11.4664 k = 0.5000 0.0480-0.0916 ( 3650 PWs) bands (ev): -20.6272 -20.6272 -18.8470 -18.8467 -14.4961 -14.4908 -14.3567 -14.3510 -7.8044 -7.8015 -5.3470 -5.3240 -4.5398 -4.5135 -4.4477 -4.4212 -3.0123 -2.8520 -2.7361 -2.5623 -1.5783 -1.5493 1.3613 1.3666 1.6049 1.6087 2.2005 2.2083 2.3089 2.3185 2.8033 2.8053 2.9045 2.9191 8.3698 8.3731 9.8436 9.9792 10.0699 10.1908 11.4802 11.4881 k = 0.5000 0.0578-0.1018 ( 3650 PWs) bands (ev): -20.6269 -20.6269 -18.8453 -18.8450 -14.4971 -14.4911 -14.3602 -14.3537 -7.8142 -7.8109 -5.3489 -5.3234 -4.5406 -4.5123 -4.4502 -4.4202 -3.0167 -2.8552 -2.7082 -2.5316 -1.5786 -1.5454 1.3395 1.3452 1.6032 1.6068 2.1981 2.2051 2.3185 2.3295 2.8074 2.8100 2.9173 2.9331 8.3581 8.3617 9.8047 9.9436 10.0568 10.1792 11.5041 11.5126 k = 0.5000 0.0677-0.1121 ( 3644 PWs) bands (ev): -20.6265 -20.6265 -18.8434 -18.8430 -14.4982 -14.4915 -14.3640 -14.3568 -7.8252 -7.8216 -5.3507 -5.3231 -4.5412 -4.5114 -4.4528 -4.4194 -3.0190 -2.8568 -2.6786 -2.5000 -1.5786 -1.5413 1.3174 1.3235 1.5996 1.6030 2.1965 2.2026 2.3285 2.3409 2.8124 2.8156 2.9310 2.9479 8.3450 8.3489 9.7620 9.9019 10.0428 10.1644 11.5306 11.5397 k = 0.5000 0.0775-0.1223 ( 3642 PWs) bands (ev): -20.6262 -20.6262 -18.8412 -18.8408 -14.4993 -14.4920 -14.3681 -14.3601 -7.8374 -7.8333 -5.3526 -5.3230 -4.5417 -4.5110 -4.4555 -4.4189 -3.0190 -2.8564 -2.6479 -2.4678 -1.5785 -1.5369 1.2953 1.3017 1.5943 1.5974 2.1958 2.2009 2.3390 2.3527 2.8182 2.8220 2.9455 2.9633 8.3306 8.3347 9.7156 9.8552 10.0268 10.1464 11.5598 11.5692 k = 0.5000 0.0873-0.1325 ( 3644 PWs) bands (ev): -20.6258 -20.6258 -18.8389 -18.8384 -14.5006 -14.4926 -14.3725 -14.3638 -7.8506 -7.8462 -5.3545 -5.3232 -4.5420 -4.5110 -4.4582 -4.4186 -3.0166 -2.8538 -2.6162 -2.4350 -1.5782 -1.5323 1.2735 1.2802 1.5873 1.5901 2.1961 2.2001 2.3499 2.3646 2.8249 2.8293 2.9606 2.9793 8.3150 8.3193 9.6656 9.8042 10.0079 10.1251 11.5914 11.6011 k = 0.5000 0.0972-0.1428 ( 3648 PWs) bands (ev): -20.6254 -20.6254 -18.8363 -18.8359 -14.5018 -14.4932 -14.3771 -14.3678 -7.8650 -7.8602 -5.3564 -5.3238 -4.5422 -4.5116 -4.4610 -4.4186 -3.0118 -2.8489 -2.5838 -2.4017 -1.5776 -1.5275 1.2522 1.2592 1.5786 1.5812 2.1972 2.2002 2.3610 2.3767 2.8324 2.8373 2.9762 2.9956 8.2982 8.3027 9.6120 9.7493 9.9857 10.1001 11.6252 11.6352 k = 0.5000 0.1070-0.1530 ( 3650 PWs) bands (ev): -20.6250 -20.6250 -18.8336 -18.8331 -14.5032 -14.4939 -14.3820 -14.3721 -7.8804 -7.8753 -5.3583 -5.3246 -4.5424 -4.5127 -4.4639 -4.4189 -3.0047 -2.8417 -2.5508 -2.3682 -1.5769 -1.5225 1.2318 1.2390 1.5686 1.5710 2.1993 2.2013 2.3725 2.3889 2.8407 2.8460 2.9920 3.0121 8.2803 8.2850 9.5552 9.6909 9.9598 10.0713 11.6611 11.6712 k = 0.5000 0.1168-0.1632 ( 3646 PWs) bands (ev): -20.6245 -20.6245 -18.8308 -18.8302 -14.5045 -14.4947 -14.3871 -14.3765 -7.8967 -7.8913 -5.3603 -5.3258 -4.5426 -4.5144 -4.4669 -4.4196 -2.9951 -2.8320 -2.5175 -2.3345 -1.5761 -1.5174 1.2123 1.2197 1.5572 1.5596 2.2022 2.2035 2.3841 2.4011 2.8497 2.8554 3.0081 3.0287 8.2614 8.2662 9.4954 9.6295 9.9300 10.0387 11.6989 11.7092 k = 0.5000 0.1267-0.1734 ( 3654 PWs) bands (ev): -20.6241 -20.6241 -18.8277 -18.8272 -14.5059 -14.4956 -14.3923 -14.3812 -7.9140 -7.9082 -5.3624 -5.3274 -4.5429 -4.5166 -4.4701 -4.4208 -2.9830 -2.8198 -2.4840 -2.3007 -1.5751 -1.5121 1.1940 1.2015 1.5448 1.5472 2.2057 2.2069 2.3959 2.4132 2.8594 2.8656 3.0242 3.0454 8.2415 8.2465 9.4327 9.5650 9.8963 10.0021 11.7385 11.7489 k = 0.5000 0.1365-0.1837 ( 3654 PWs) bands (ev): -20.6236 -20.6236 -18.8246 -18.8240 -14.5074 -14.4965 -14.3977 -14.3861 -7.9321 -7.9260 -5.3646 -5.3293 -4.5433 -4.5193 -4.4734 -4.4225 -2.9685 -2.8052 -2.4503 -2.2670 -1.5739 -1.5067 1.1770 1.1846 1.5315 1.5341 2.2099 2.2116 2.4077 2.4253 2.8698 2.8763 3.0403 3.0619 8.2206 8.2259 9.3675 9.4980 9.8584 9.9615 11.7797 11.7901 k = 0.5000 0.1463-0.1939 ( 3656 PWs) bands (ev): -20.6231 -20.6231 -18.8212 -18.8206 -14.5089 -14.4975 -14.4031 -14.3910 -7.9510 -7.9446 -5.3669 -5.3315 -4.5439 -4.5225 -4.4769 -4.4246 -2.9515 -2.7881 -2.4167 -2.2336 -1.5727 -1.5012 1.1615 1.1692 1.5176 1.5203 2.2150 2.2174 2.4196 2.4373 2.8808 2.8876 3.0563 3.0784 8.1989 8.2044 9.2999 9.4285 9.8165 9.9168 11.8223 11.8328 k = 0.5000 0.1561-0.2041 ( 3654 PWs) bands (ev): -20.6226 -20.6226 -18.8178 -18.8172 -14.5103 -14.4986 -14.4086 -14.3961 -7.9706 -7.9639 -5.3693 -5.3341 -4.5448 -4.5261 -4.4805 -4.4274 -2.9321 -2.7687 -2.3832 -2.2004 -1.5714 -1.4956 1.1476 1.1553 1.5032 1.5061 2.2211 2.2241 2.4314 2.4491 2.8924 2.8994 3.0721 3.0946 8.1764 8.1823 9.2303 9.3571 9.7706 9.8683 11.8663 11.8767 k = 0.5000 0.1660-0.2144 ( 3644 PWs) bands (ev): -20.6220 -20.6220 -18.8143 -18.8136 -14.5118 -14.4997 -14.4141 -14.4013 -7.9908 -7.9839 -5.3720 -5.3370 -4.5461 -4.5302 -4.4843 -4.4307 -2.9103 -2.7468 -2.3498 -2.1676 -1.5699 -1.4901 1.1354 1.1432 1.4885 1.4915 2.2282 2.2318 2.4432 2.4608 2.9044 2.9116 3.0877 3.1106 8.1531 8.1595 9.1590 9.2838 9.7209 9.8159 11.9113 11.9218 k = 0.5000 0.1758-0.2246 ( 3640 PWs) bands (ev): -20.6215 -20.6215 -18.8106 -18.8100 -14.5134 -14.5009 -14.4196 -14.4065 -8.0115 -8.0044 -5.3749 -5.3402 -4.5478 -4.5348 -4.4884 -4.4346 -2.8861 -2.7226 -2.3168 -2.1354 -1.5684 -1.4845 1.1249 1.1327 1.4736 1.4769 2.2363 2.2403 2.4549 2.4723 2.9169 2.9243 3.1031 3.1263 8.1292 8.1361 9.0863 9.2091 9.6675 9.7599 11.9573 11.9677 k = 0.5000 0.1856-0.2348 ( 3636 PWs) bands (ev): -20.6210 -20.6210 -18.8069 -18.8062 -14.5149 -14.5022 -14.4251 -14.4118 -8.0327 -8.0254 -5.3780 -5.3437 -4.5500 -4.5397 -4.4926 -4.4391 -2.8597 -2.6961 -2.2842 -2.1038 -1.5669 -1.4790 1.1162 1.1239 1.4588 1.4622 2.2453 2.2497 2.4665 2.4836 2.9297 2.9372 3.1181 3.1416 8.1045 8.1122 9.0124 9.1331 9.6106 9.7005 12.0042 12.0145 k = 0.5000 0.1955-0.2451 ( 3636 PWs) bands (ev): -20.6204 -20.6204 -18.8032 -18.8025 -14.5165 -14.5036 -14.4305 -14.4170 -8.0543 -8.0468 -5.3814 -5.3476 -4.5528 -4.5449 -4.4970 -4.4443 -2.8311 -2.6675 -2.2521 -2.0728 -1.5654 -1.4736 1.1093 1.1170 1.4441 1.4476 2.2554 2.2600 2.4780 2.4947 2.9429 2.9505 3.1327 3.1566 8.0793 8.0878 8.9376 9.0561 9.5507 9.6381 12.0517 12.0619 k = 0.5000 0.2053-0.2553 ( 3624 PWs) bands (ev): -20.6199 -20.6199 -18.7993 -18.7986 -14.5180 -14.5051 -14.4357 -14.4223 -8.0762 -8.0685 -5.3850 -5.3517 -4.5561 -4.5504 -4.5016 -4.4500 -2.8004 -2.6368 -2.2206 -2.0426 -1.5638 -1.4683 1.1041 1.1118 1.4296 1.4332 2.2664 2.2713 2.4893 2.5055 2.9562 2.9639 3.1470 3.1712 8.0535 8.0630 8.8624 8.9785 9.4881 9.5729 12.0997 12.1098 k = 0.5000 0.2151-0.2655 ( 3622 PWs) bands (ev): -20.6193 -20.6193 -18.7955 -18.7947 -14.5196 -14.5066 -14.4409 -14.4274 -8.0983 -8.0904 -5.3889 -5.3560 -4.5603 -4.5560 -4.5065 -4.4563 -2.7678 -2.6041 -2.1897 -2.0132 -1.5622 -1.4633 1.1008 1.1084 1.4155 1.4192 2.2783 2.2833 2.5003 2.5161 2.9698 2.9775 3.1609 3.1854 8.0273 8.0379 8.7869 8.9005 9.4230 9.5053 12.1480 12.1580 k = 0.5000 0.2250-0.2758 ( 3626 PWs) bands (ev): -20.6188 -20.6188 -18.7916 -18.7909 -14.5211 -14.5082 -14.4458 -14.4325 -8.1205 -8.1125 -5.3931 -5.3606 -4.5654 -4.5614 -4.5116 -4.4632 -2.7333 -2.5696 -2.1595 -1.9847 -1.5607 -1.4584 1.0991 1.1066 1.4018 1.4055 2.2912 2.2963 2.5112 2.5265 2.9834 2.9911 3.1744 3.1992 8.0005 8.0125 8.7114 8.8224 9.3559 9.4358 12.1966 12.2064 k = 0.5000 0.2348-0.2860 ( 3618 PWs) bands (ev): -20.6183 -20.6183 -18.7877 -18.7870 -14.5226 -14.5100 -14.4505 -14.4374 -8.1427 -8.1346 -5.3975 -5.3653 -4.5714 -4.5666 -4.5170 -4.4706 -2.6972 -2.5334 -2.1300 -1.9571 -1.5592 -1.4538 1.0991 1.1064 1.3885 1.3923 2.3050 2.3100 2.5219 2.5366 2.9971 3.0048 3.1875 3.2125 7.9734 7.9868 8.6363 8.7444 9.2872 9.3646 12.2453 12.2548 k = 0.5000 0.2446-0.2962 ( 3620 PWs) bands (ev): -20.6178 -20.6178 -18.7838 -18.7831 -14.5242 -14.5118 -14.4549 -14.4423 -8.1648 -8.1567 -5.4022 -5.3703 -4.5780 -4.5719 -4.5227 -4.4784 -2.6595 -2.4957 -2.1014 -1.9305 -1.5577 -1.4495 1.1005 1.1077 1.3758 1.3796 2.3197 2.3246 2.5323 2.5465 3.0108 3.0184 3.2002 3.2254 7.9459 7.9608 8.5618 8.6669 9.2174 9.2922 12.2939 12.3031 k = 0.5000 0.2545-0.3064 ( 3626 PWs) bands (ev): -20.6173 -20.6173 -18.7800 -18.7793 -14.5257 -14.5137 -14.4592 -14.4470 -8.1868 -8.1787 -5.4070 -5.3754 -4.5849 -4.5773 -4.5287 -4.4866 -2.6205 -2.4566 -2.0736 -1.9050 -1.5562 -1.4456 1.1034 1.1104 1.3637 1.3675 2.3353 2.3400 2.5425 2.5561 3.0244 3.0319 3.2124 3.2379 7.9181 7.9347 8.4882 8.5901 9.1469 9.2191 12.3423 12.3511 k = 0.5000 0.2643-0.3167 ( 3628 PWs) bands (ev): -20.6168 -20.6168 -18.7762 -18.7755 -14.5272 -14.5158 -14.4631 -14.4515 -8.2086 -8.2004 -5.4121 -5.3807 -4.5921 -4.5830 -4.5350 -4.4952 -2.5803 -2.4163 -2.0467 -1.8806 -1.5548 -1.4421 1.1075 1.1143 1.3522 1.3560 2.3516 2.3561 2.5524 2.5654 3.0379 3.0453 3.2243 3.2499 7.8899 7.9084 8.4160 8.5142 9.0760 9.1457 12.3903 12.3987 k = 0.5000 0.2741-0.3269 ( 3624 PWs) bands (ev): -20.6163 -20.6163 -18.7724 -18.7717 -14.5287 -14.5179 -14.4667 -14.4558 -8.2300 -8.2219 -5.4173 -5.3861 -4.5994 -4.5888 -4.5415 -4.5042 -2.5392 -2.3750 -2.0207 -1.8573 -1.5535 -1.4390 1.1127 1.1194 1.3413 1.3452 2.3687 2.3729 2.5620 2.5744 3.0512 3.0585 3.2357 3.2615 7.8615 7.8820 8.3452 8.4396 9.0052 9.0723 12.4379 12.4458 k = 0.5000 0.2839-0.3371 ( 3628 PWs) bands (ev): -20.6158 -20.6158 -18.7687 -18.7680 -14.5302 -14.5200 -14.4701 -14.4599 -8.2510 -8.2430 -5.4227 -5.3917 -4.6068 -4.5948 -4.5483 -4.5134 -2.4972 -2.3328 -1.9958 -1.8352 -1.5522 -1.4364 1.1188 1.1254 1.3311 1.3350 2.3864 2.3903 2.5713 2.5830 3.0642 3.0714 3.2467 3.2726 7.8328 7.8555 8.2763 8.3665 8.9350 8.9994 12.4850 12.4922 k = 0.5000 0.2938-0.3474 ( 3630 PWs) bands (ev): -20.6154 -20.6154 -18.7651 -18.7645 -14.5317 -14.5222 -14.4731 -14.4638 -8.2714 -8.2636 -5.4280 -5.3973 -4.6141 -4.6009 -4.5553 -4.5227 -2.4547 -2.2900 -1.9719 -1.8144 -1.5509 -1.4344 1.1258 1.1321 1.3216 1.3254 2.4048 2.4083 2.5803 2.5914 3.0770 3.0840 3.2573 3.2833 7.8039 7.8289 8.2096 8.2952 8.8658 8.9275 12.5314 12.5380 k = 0.5000 0.3036-0.3576 ( 3626 PWs) bands (ev): -20.6149 -20.6149 -18.7616 -18.7610 -14.5331 -14.5245 -14.4759 -14.4675 -8.2914 -8.2837 -5.4334 -5.4030 -4.6214 -4.6070 -4.5625 -4.5323 -2.4118 -2.2467 -1.9491 -1.7948 -1.5497 -1.4329 1.1333 1.1396 1.3128 1.3165 2.4236 2.4268 2.5890 2.5994 3.0895 3.0963 3.2675 3.2935 7.7748 7.8022 8.1453 8.2259 8.7980 8.8569 12.5770 12.5829 k = 0.5000 0.3134-0.3678 ( 3620 PWs) bands (ev): -20.6145 -20.6145 -18.7582 -18.7576 -14.5345 -14.5267 -14.4785 -14.4710 -8.3106 -8.3031 -5.4387 -5.4087 -4.6286 -4.6131 -4.5698 -4.5419 -2.3688 -2.2032 -1.9274 -1.7765 -1.5486 -1.4321 1.1413 1.1475 1.3047 1.3083 2.4428 2.4456 2.5972 2.6070 3.1016 3.1081 3.2774 3.3032 7.7456 7.7755 8.0837 8.1589 8.7320 8.7880 12.6217 12.6269 k = 0.5000 0.3233-0.3781 ( 3620 PWs) bands (ev): -20.6141 -20.6141 -18.7549 -18.7543 -14.5359 -14.5290 -14.4808 -14.4742 -8.3292 -8.3219 -5.4440 -5.4145 -4.6356 -4.6191 -4.5772 -4.5516 -2.3259 -2.1597 -1.9068 -1.7596 -1.5476 -1.4320 1.1495 1.1556 1.2973 1.3008 2.4621 2.4647 2.6052 2.6143 3.1133 3.1196 3.2868 3.3123 7.7162 7.7487 8.0251 8.0945 8.6681 8.7212 12.6655 12.6699 k = 0.5000 0.3331-0.3883 ( 3620 PWs) bands (ev): -20.6137 -20.6137 -18.7518 -18.7512 -14.5373 -14.5311 -14.4829 -14.4772 -8.3469 -8.3399 -5.4491 -5.4202 -4.6424 -4.6250 -4.5846 -4.5613 -2.2832 -2.1163 -1.8875 -1.7440 -1.5468 -1.4327 1.1579 1.1640 1.2905 1.2939 2.4816 2.4840 2.6127 2.6212 3.1245 3.1305 3.2958 3.3210 7.6867 7.7219 7.9698 8.0328 8.6067 8.6569 12.7081 12.7119 k = 0.5000 0.3429-0.3985 ( 3620 PWs) bands (ev): -20.6134 -20.6134 -18.7488 -18.7482 -14.5386 -14.5332 -14.4847 -14.4799 -8.3638 -8.3571 -5.4540 -5.4260 -4.6489 -4.6307 -4.5919 -4.5709 -2.2411 -2.0732 -1.8695 -1.7297 -1.5461 -1.4342 1.1663 1.1723 1.2845 1.2877 2.5009 2.5032 2.6198 2.6277 3.1352 3.1410 3.3043 3.3291 7.6573 7.6950 7.9180 7.9743 8.5482 8.5953 12.7495 12.7527 k = 0.5000 0.3528-0.4088 ( 3616 PWs) bands (ev): -20.6131 -20.6131 -18.7459 -18.7454 -14.5399 -14.5352 -14.4864 -14.4825 -8.3798 -8.3734 -5.4587 -5.4316 -4.6549 -4.6362 -4.5990 -4.5803 -2.1997 -2.0308 -1.8527 -1.7166 -1.5456 -1.4367 1.1745 1.1804 1.2791 1.2821 2.5199 2.5223 2.6265 2.6337 3.1454 3.1508 3.3125 3.3367 7.6282 7.6682 7.8700 7.9191 8.4929 8.5369 12.7896 12.7921 k = 0.5000 0.3626-0.4190 ( 3618 PWs) bands (ev): -20.6128 -20.6128 -18.7432 -18.7427 -14.5411 -14.5371 -14.4880 -14.4848 -8.3948 -8.3888 -5.4631 -5.4371 -4.6606 -4.6415 -4.6059 -4.5896 -2.1592 -1.9891 -1.8374 -1.7046 -1.5455 -1.4402 1.1823 1.1882 1.2745 1.2772 2.5386 2.5410 2.6328 2.6394 3.1551 3.1602 3.3202 3.3436 7.5994 7.6414 7.8257 7.8675 8.4410 8.4818 12.8280 12.8301 k = 0.5000 0.3724-0.4292 ( 3612 PWs) bands (ev): -20.6125 -20.6125 -18.7407 -18.7403 -14.5423 -14.5388 -14.4893 -14.4868 -8.4088 -8.4031 -5.4671 -5.4425 -4.6658 -4.6465 -4.6126 -4.5985 -2.1200 -1.9485 -1.8235 -1.6937 -1.5457 -1.4447 1.1897 1.1956 1.2705 1.2730 2.5566 2.5591 2.6386 2.6446 3.1641 3.1689 3.3275 3.3499 7.5713 7.6148 7.7853 7.8198 8.3929 8.4305 12.8646 12.8665 k = 0.5000 0.3822-0.4394 ( 3610 PWs) bands (ev): -20.6122 -20.6122 -18.7384 -18.7380 -14.5433 -14.5404 -14.4906 -14.4886 -8.4217 -8.4164 -5.4708 -5.4477 -4.6705 -4.6512 -4.6189 -4.6071 -2.0822 -1.9093 -1.8110 -1.6836 -1.5465 -1.4505 1.1966 1.2023 1.2672 1.2695 2.5738 2.5764 2.6440 2.6494 3.1725 3.1769 3.3344 3.3556 7.5443 7.5884 7.7487 7.7762 8.3486 8.3830 12.8991 12.9009 k = 0.5000 0.3921-0.4497 ( 3616 PWs) bands (ev): -20.6120 -20.6120 -18.7363 -18.7359 -14.5444 -14.5419 -14.4917 -14.4903 -8.4334 -8.4287 -5.4741 -5.4527 -4.6746 -4.6556 -4.6249 -4.6153 -2.0460 -1.8720 -1.7996 -1.6741 -1.5478 -1.4575 1.2027 1.2082 1.2647 1.2667 2.5901 2.5928 2.6490 2.6538 3.1803 3.1843 3.3407 3.3606 7.5186 7.5626 7.7159 7.7368 8.3085 8.3395 12.9313 12.9330 k = 0.5000 0.4019-0.4599 ( 3616 PWs) bands (ev): -20.6118 -20.6118 -18.7344 -18.7340 -14.5453 -14.5432 -14.4927 -14.4917 -8.4440 -8.4397 -5.4769 -5.4575 -4.6781 -4.6596 -4.6304 -4.6229 -2.0116 -1.8381 -1.7883 -1.6651 -1.5499 -1.4658 1.2081 1.2132 1.2630 1.2646 2.6052 2.6078 2.6536 2.6578 3.1874 3.1910 3.3466 3.3649 7.4949 7.5375 7.6867 7.7019 8.2727 8.3003 12.9608 12.9623 k = 0.5000 0.4117-0.4701 ( 3616 PWs) bands (ev): -20.6116 -20.6116 -18.7327 -18.7324 -14.5462 -14.5443 -14.4936 -14.4929 -8.4534 -8.4496 -5.4793 -5.4619 -4.6809 -4.6634 -4.6354 -4.6298 -1.9793 -1.8117 -1.7731 -1.6563 -1.5527 -1.4756 1.2126 1.2172 1.2620 1.2633 2.6190 2.6215 2.6578 2.6614 3.1938 3.1970 3.3520 3.3685 7.4734 7.5136 7.6610 7.6714 8.2412 8.2654 12.9872 12.9885 k = 0.5000 0.4216-0.4804 ( 3618 PWs) bands (ev): -20.6114 -20.6114 -18.7312 -18.7309 -14.5469 -14.5454 -14.4944 -14.4939 -8.4615 -8.4582 -5.4813 -5.4661 -4.6831 -4.6669 -4.6399 -4.6361 -1.9492 -1.7982 -1.7489 -1.6476 -1.5564 -1.4869 1.2161 1.2202 1.2617 1.2626 2.6311 2.6334 2.6617 2.6646 3.1994 3.2022 3.3568 3.3714 7.4547 7.4912 7.6387 7.6454 8.2141 8.2349 13.0102 13.0112 k = 0.5000 0.4314-0.4906 ( 3622 PWs) bands (ev): -20.6113 -20.6113 -18.7299 -18.7297 -14.5475 -14.5462 -14.4950 -14.4947 -8.4684 -8.4656 -5.4827 -5.4699 -4.6847 -4.6701 -4.6439 -4.6414 -1.9215 -1.7936 -1.7200 -1.6389 -1.5610 -1.4998 1.2188 1.2223 1.2620 1.2625 2.6415 2.6433 2.6654 2.6676 3.2043 3.2066 3.3612 3.3737 7.4389 7.4708 7.6198 7.6237 8.1915 8.2088 13.0295 13.0301 k = 0.5000 0.4412-0.5008 ( 3624 PWs) bands (ev): -20.6112 -20.6112 -18.7288 -18.7287 -14.5480 -14.5470 -14.4955 -14.4954 -8.4740 -8.4718 -5.4836 -5.4732 -4.6855 -4.6732 -4.6472 -4.6459 -1.8963 -1.7937 -1.6907 -1.6301 -1.5664 -1.5144 1.2208 1.2236 1.2626 1.2629 2.6498 2.6511 2.6689 2.6704 3.2084 3.2102 3.3650 3.3752 7.4264 7.4529 7.6043 7.6062 8.1734 8.1872 13.0449 13.0453 k = 0.5384 0.4780 0.4209 ( 3624 PWs) bands (ev): -20.6112 -20.6112 -18.7288 -18.7287 -14.5480 -14.5470 -14.4955 -14.4954 -8.4740 -8.4718 -5.4836 -5.4732 -4.6855 -4.6732 -4.6472 -4.6459 -1.8963 -1.7937 -1.6907 -1.6301 -1.5664 -1.5144 1.2208 1.2236 1.2626 1.2629 2.6498 2.6511 2.6689 2.6703 3.2084 3.2102 3.3650 3.3752 7.4264 7.4529 7.6043 7.6062 8.1734 8.1872 13.0449 13.0453 k = 0.5288 0.4784 0.4309 ( 3630 PWs) bands (ev): -20.6111 -20.6111 -18.7280 -18.7279 -14.5483 -14.5476 -14.4960 -14.4959 -8.4782 -8.4765 -5.4840 -5.4761 -4.6857 -4.6760 -4.6498 -4.6492 -1.8742 -1.7970 -1.6631 -1.6215 -1.5725 -1.5302 1.2222 1.2242 1.2633 1.2634 2.6558 2.6565 2.6722 2.6729 3.2115 3.2129 3.3682 3.3760 7.4176 7.4380 7.5923 7.5932 8.1601 8.1705 13.0562 13.0565 k = 0.5192 0.4788 0.4409 ( 3630 PWs) bands (ev): -20.6110 -20.6110 -18.7275 -18.7274 -14.5485 -14.5480 -14.4963 -14.4962 -8.4811 -8.4800 -5.4839 -5.4786 -4.6853 -4.6785 -4.6517 -4.6515 -1.8547 -1.8032 -1.6371 -1.6130 -1.5791 -1.5477 1.2231 1.2245 1.2639 1.2639 2.6597 2.6599 2.6750 2.6752 3.2139 3.2148 3.3709 3.3762 7.4123 7.4262 7.5837 7.5840 8.1511 8.1580 13.0640 13.0643 k = 0.5096 0.4792 0.4509 ( 3632 PWs) bands (ev): -20.6110 -20.6110 -18.7271 -18.7271 -14.5486 -14.5483 -14.4965 -14.4964 -8.4827 -8.4821 -5.4833 -5.4807 -4.6843 -4.6808 -4.6529 -4.6529 -1.8378 -1.8121 -1.6133 -1.6049 -1.5858 -1.5666 1.2238 1.2245 1.2643 1.2643 2.6618 2.6618 2.6768 2.6769 3.2154 3.2158 3.3731 3.3757 7.4105 7.4175 7.5785 7.5785 8.1464 8.1498 13.0687 13.0688 k = 0.5000 0.4796 0.4609 ( 3636 PWs) bands (ev): -20.6110 -20.6110 -18.7270 -18.7270 -14.5485 -14.5485 -14.4965 -14.4965 -8.4831 -8.4831 -5.4822 -5.4822 -4.6828 -4.6828 -4.6533 -4.6533 -1.8236 -1.8236 -1.5993 -1.5993 -1.5850 -1.5850 1.2242 1.2242 1.2644 1.2644 2.6624 2.6624 2.6775 2.6775 3.2160 3.2160 3.3747 3.3747 7.4122 7.4122 7.5767 7.5767 8.1460 8.1460 13.0702 13.0702 k = 0.5000 0.4796 0.4609 ( 3636 PWs) bands (ev): -20.6110 -20.6110 -18.7270 -18.7270 -14.5485 -14.5485 -14.4965 -14.4965 -8.4831 -8.4831 -5.4822 -5.4822 -4.6828 -4.6828 -4.6533 -4.6533 -1.8236 -1.8236 -1.5993 -1.5993 -1.5850 -1.5850 1.2242 1.2242 1.2644 1.2644 2.6624 2.6624 2.6775 2.6775 3.2160 3.2160 3.3747 3.3747 7.4122 7.4122 7.5767 7.5767 8.1460 8.1460 13.0702 13.0702 k = 0.4915 0.4715 0.4531 ( 3639 PWs) bands (ev): -20.6110 -20.6110 -18.7271 -18.7271 -14.5484 -14.5484 -14.4964 -14.4964 -8.4825 -8.4825 -5.4820 -5.4820 -4.6824 -4.6824 -4.6532 -4.6532 -1.8245 -1.8245 -1.6002 -1.6001 -1.5858 -1.5858 1.2245 1.2245 1.2646 1.2647 2.6621 2.6621 2.6770 2.6771 3.2158 3.2158 3.3735 3.3735 7.4141 7.4141 7.5785 7.5788 8.1474 8.1474 13.0696 13.0696 k = 0.4831 0.4634 0.4452 ( 3633 PWs) bands (ev): -20.6111 -20.6111 -18.7275 -18.7275 -14.5481 -14.5481 -14.4961 -14.4961 -8.4808 -8.4808 -5.4813 -5.4813 -4.6812 -4.6812 -4.6527 -4.6527 -1.8272 -1.8272 -1.6029 -1.6028 -1.5884 -1.5884 1.2253 1.2253 1.2653 1.2655 2.6609 2.6609 2.6759 2.6760 3.2150 3.2150 3.3698 3.3698 7.4197 7.4197 7.5842 7.5846 8.1516 8.1516 13.0676 13.0676 k = 0.4746 0.4552 0.4374 ( 3633 PWs) bands (ev): -20.6112 -20.6112 -18.7282 -18.7282 -14.5475 -14.5475 -14.4955 -14.4955 -8.4780 -8.4780 -5.4801 -5.4801 -4.6792 -4.6792 -4.6518 -4.6518 -1.8317 -1.8317 -1.6074 -1.6073 -1.5926 -1.5926 1.2267 1.2267 1.2665 1.2668 2.6591 2.6591 2.6740 2.6742 3.2136 3.2136 3.3637 3.3637 7.4290 7.4290 7.5936 7.5943 8.1586 8.1586 13.0645 13.0645 k = 0.4661 0.4471 0.4296 ( 3621 PWs) bands (ev): -20.6113 -20.6113 -18.7291 -18.7291 -14.5467 -14.5467 -14.4947 -14.4947 -8.4741 -8.4741 -5.4785 -5.4785 -4.6765 -4.6765 -4.6507 -4.6507 -1.8380 -1.8380 -1.6137 -1.6135 -1.5985 -1.5985 1.2287 1.2287 1.2682 1.2686 2.6565 2.6565 2.6714 2.6717 3.2118 3.2118 3.3552 3.3552 7.4420 7.4420 7.6069 7.6078 8.1683 8.1683 13.0604 13.0604 k = 0.4576 0.4390 0.4218 ( 3618 PWs) bands (ev): -20.6115 -20.6115 -18.7303 -18.7303 -14.5457 -14.5457 -14.4937 -14.4937 -8.4690 -8.4690 -5.4765 -5.4765 -4.6731 -4.6731 -4.6492 -4.6492 -1.8460 -1.8460 -1.6217 -1.6215 -1.6060 -1.6060 1.2312 1.2312 1.2704 1.2708 2.6533 2.6533 2.6681 2.6685 3.2094 3.2094 3.3445 3.3445 7.4585 7.4585 7.6238 7.6250 8.1808 8.1808 13.0554 13.0554 k = 0.4492 0.4309 0.4140 ( 3612 PWs) bands (ev): -20.6117 -20.6117 -18.7318 -18.7318 -14.5445 -14.5445 -14.4925 -14.4925 -8.4628 -8.4628 -5.4740 -5.4740 -4.6689 -4.6689 -4.6474 -4.6474 -1.8557 -1.8557 -1.6314 -1.6312 -1.6151 -1.6151 1.2343 1.2343 1.2731 1.2736 2.6493 2.6493 2.6642 2.6646 3.2065 3.2065 3.3316 3.3316 7.4787 7.4787 7.6445 7.6459 8.1959 8.1959 13.0498 13.0498 k = 0.4407 0.4227 0.4062 ( 3624 PWs) bands (ev): -20.6119 -20.6119 -18.7335 -18.7335 -14.5430 -14.5430 -14.4911 -14.4911 -8.4555 -8.4555 -5.4711 -5.4711 -4.6641 -4.6641 -4.6453 -4.6453 -1.8671 -1.8671 -1.6428 -1.6425 -1.6258 -1.6258 1.2379 1.2379 1.2762 1.2768 2.6447 2.6447 2.6596 2.6601 3.2031 3.2031 3.3167 3.3167 7.5023 7.5023 7.6687 7.6703 8.2137 8.2137 13.0437 13.0437 k = 0.4322 0.4146 0.3984 ( 3627 PWs) bands (ev): -20.6122 -20.6122 -18.7355 -18.7355 -14.5414 -14.5414 -14.4894 -14.4894 -8.4471 -8.4471 -5.4679 -5.4679 -4.6585 -4.6585 -4.6429 -4.6429 -1.8802 -1.8802 -1.6559 -1.6555 -1.6381 -1.6381 1.2421 1.2421 1.2799 1.2806 2.6396 2.6396 2.6544 2.6550 3.1992 3.1992 3.3000 3.3000 7.5293 7.5293 7.6964 7.6983 8.2340 8.2340 13.0372 13.0372 k = 0.4237 0.4065 0.3906 ( 3621 PWs) bands (ev): -20.6125 -20.6125 -18.7377 -18.7377 -14.5395 -14.5395 -14.4876 -14.4876 -8.4376 -8.4376 -5.4643 -5.4643 -4.6524 -4.6524 -4.6402 -4.6402 -1.8948 -1.8948 -1.6705 -1.6701 -1.6519 -1.6519 1.2469 1.2469 1.2840 1.2848 2.6338 2.6338 2.6487 2.6493 3.1949 3.1949 3.2815 3.2815 7.5596 7.5596 7.7276 7.7297 8.2568 8.2568 13.0301 13.0301 k = 0.4153 0.3983 0.3827 ( 3627 PWs) bands (ev): -20.6129 -20.6129 -18.7402 -18.7402 -14.5375 -14.5375 -14.4855 -14.4855 -8.4270 -8.4270 -5.4604 -5.4604 -4.6457 -4.6457 -4.6372 -4.6372 -1.9110 -1.9110 -1.6866 -1.6862 -1.6671 -1.6671 1.2522 1.2522 1.2887 1.2895 2.6276 2.6276 2.6424 2.6431 3.1900 3.1900 3.2614 3.2614 7.5932 7.5932 7.7621 7.7644 8.2819 8.2819 13.0213 13.0213 k = 0.4068 0.3902 0.3749 ( 3633 PWs) bands (ev): -20.6133 -20.6133 -18.7428 -18.7428 -14.5352 -14.5352 -14.4833 -14.4833 -8.4152 -8.4152 -5.4562 -5.4562 -4.6385 -4.6385 -4.6340 -4.6340 -1.9286 -1.9286 -1.7042 -1.7038 -1.6837 -1.6837 1.2580 1.2580 1.2939 1.2948 2.6209 2.6209 2.6357 2.6365 3.1847 3.1847 3.2401 3.2401 7.6299 7.6299 7.7998 7.8023 8.3093 8.3093 13.0071 13.0071 k = 0.3983 0.3821 0.3671 ( 3627 PWs) bands (ev): -20.6138 -20.6138 -18.7457 -18.7457 -14.5327 -14.5327 -14.4808 -14.4808 -8.4024 -8.4024 -5.4517 -5.4517 -4.6308 -4.6308 -4.6305 -4.6305 -1.9477 -1.9476 -1.7232 -1.7227 -1.7017 -1.7017 1.2645 1.2645 1.2995 1.3005 2.6138 2.6138 2.6287 2.6295 3.1789 3.1789 3.2176 3.2176 7.6695 7.6695 7.8407 7.8434 8.3390 8.3390 12.9770 12.9770 k = 0.3898 0.3740 0.3593 ( 3627 PWs) bands (ev): -20.6142 -20.6142 -18.7488 -18.7488 -14.5301 -14.5301 -14.4782 -14.4782 -8.3886 -8.3886 -5.4471 -5.4471 -4.6269 -4.6268 -4.6227 -4.6227 -1.9680 -1.9680 -1.7435 -1.7430 -1.7209 -1.7209 1.2714 1.2714 1.3057 1.3067 2.6063 2.6063 2.6212 2.6221 3.1726 3.1726 3.1942 3.1942 7.7121 7.7121 7.8845 7.8873 8.3706 8.3706 12.9255 12.9255 k = 0.3814 0.3658 0.3515 ( 3636 PWs) bands (ev): -20.6148 -20.6148 -18.7521 -18.7521 -14.5273 -14.5273 -14.4754 -14.4754 -8.3736 -8.3736 -5.4422 -5.4422 -4.6230 -4.6230 -4.6143 -4.6143 -1.9897 -1.9897 -1.7650 -1.7645 -1.7413 -1.7413 1.2789 1.2789 1.3124 1.3135 2.5984 2.5984 2.6135 2.6144 3.1648 3.1648 3.1712 3.1712 7.7573 7.7573 7.9311 7.9342 8.4043 8.4043 12.8615 12.8615 k = 0.3729 0.3577 0.3437 ( 3636 PWs) bands (ev): -20.6153 -20.6153 -18.7555 -18.7555 -14.5243 -14.5243 -14.4724 -14.4724 -8.3577 -8.3577 -5.4372 -5.4372 -4.6189 -4.6189 -4.6055 -4.6055 -2.0126 -2.0126 -1.7877 -1.7872 -1.7628 -1.7628 1.2870 1.2870 1.3196 1.3207 2.5904 2.5904 2.6055 2.6065 3.1440 3.1440 3.1601 3.1601 7.8052 7.8052 7.9804 7.9837 8.4397 8.4397 12.7910 12.7910 k = 0.3644 0.3496 0.3359 ( 3642 PWs) bands (ev): -20.6159 -20.6159 -18.7591 -18.7591 -14.5211 -14.5211 -14.4693 -14.4693 -8.3407 -8.3407 -5.4321 -5.4321 -4.6146 -4.6146 -4.5966 -4.5966 -2.0365 -2.0365 -1.8115 -1.8110 -1.7854 -1.7854 1.2956 1.2956 1.3273 1.3284 2.5821 2.5821 2.5973 2.5983 3.1190 3.1190 3.1525 3.1525 7.8555 7.8555 8.0323 8.0357 8.4768 8.4768 12.7163 12.7163 k = 0.3559 0.3414 0.3281 ( 3636 PWs) bands (ev): -20.6166 -20.6166 -18.7628 -18.7628 -14.5178 -14.5178 -14.4660 -14.4660 -8.3227 -8.3227 -5.4268 -5.4268 -4.6102 -4.6102 -4.5875 -4.5875 -2.0615 -2.0615 -1.8363 -1.8358 -1.8089 -1.8089 1.3048 1.3048 1.3355 1.3367 2.5736 2.5736 2.5890 2.5901 3.0936 3.0936 3.1449 3.1449 7.9081 7.9081 8.0867 8.0902 8.5154 8.5154 12.6386 12.6386 k = 0.3475 0.3333 0.3203 ( 3648 PWs) bands (ev): -20.6173 -20.6173 -18.7667 -18.7667 -14.5143 -14.5143 -14.4625 -14.4625 -8.3037 -8.3037 -5.4216 -5.4216 -4.6057 -4.6057 -4.5783 -4.5783 -2.0875 -2.0875 -1.8621 -1.8615 -1.8333 -1.8333 1.3144 1.3144 1.3442 1.3454 2.5650 2.5650 2.5806 2.5817 3.0681 3.0681 3.1369 3.1369 7.9628 7.9628 8.1432 8.1469 8.5554 8.5554 12.5583 12.5583 k = 0.3390 0.3252 0.3124 ( 3654 PWs) bands (ev): -20.6180 -20.6180 -18.7707 -18.7707 -14.5107 -14.5107 -14.4589 -14.4589 -8.2838 -8.2838 -5.4163 -5.4163 -4.6010 -4.6010 -4.5691 -4.5691 -2.1143 -2.1143 -1.8887 -1.8880 -1.8586 -1.8585 1.3246 1.3246 1.3534 1.3546 2.5563 2.5563 2.5721 2.5732 3.0427 3.0427 3.1287 3.1287 8.0195 8.0195 8.2019 8.2058 8.5967 8.5967 12.4761 12.4761 k = 0.3305 0.3170 0.3046 ( 3654 PWs) bands (ev): -20.6187 -20.6187 -18.7749 -18.7749 -14.5069 -14.5069 -14.4552 -14.4552 -8.2629 -8.2629 -5.4110 -5.4110 -4.5963 -4.5963 -4.5600 -4.5600 -2.1418 -2.1418 -1.9160 -1.9153 -1.8845 -1.8845 1.3354 1.3354 1.3631 1.3644 2.5476 2.5476 2.5636 2.5648 3.0177 3.0177 3.1203 3.1203 8.0781 8.0781 8.2626 8.2666 8.6389 8.6389 12.3924 12.3924 k = 0.3220 0.3089 0.2968 ( 3648 PWs) bands (ev): -20.6195 -20.6195 -18.7791 -18.7791 -14.5031 -14.5031 -14.4514 -14.4514 -8.2412 -8.2412 -5.4057 -5.4057 -4.5915 -4.5915 -4.5510 -4.5510 -2.1701 -2.1701 -1.9439 -1.9433 -1.9110 -1.9110 1.3466 1.3466 1.3733 1.3746 2.5389 2.5389 2.5551 2.5564 2.9931 2.9931 3.1116 3.1116 8.1383 8.1383 8.3250 8.3291 8.6820 8.6820 12.3076 12.3076 k = 0.3136 0.3008 0.2890 ( 3651 PWs) bands (ev): -20.6203 -20.6203 -18.7834 -18.7834 -14.4991 -14.4991 -14.4474 -14.4474 -8.2186 -8.2186 -5.4006 -5.4006 -4.5866 -4.5866 -4.5422 -4.5422 -2.1989 -2.1989 -1.9725 -1.9718 -1.9380 -1.9380 1.3584 1.3584 1.3840 1.3853 2.5303 2.5303 2.5468 2.5480 2.9691 2.9691 3.1027 3.1027 8.2000 8.2000 8.3891 8.3934 8.7258 8.7258 12.2220 12.2220 k = 0.3051 0.2927 0.2812 ( 3639 PWs) bands (ev): -20.6212 -20.6212 -18.7877 -18.7877 -14.4950 -14.4950 -14.4434 -14.4433 -8.1952 -8.1952 -5.3955 -5.3955 -4.5817 -4.5817 -4.5336 -4.5336 -2.2283 -2.2283 -2.0015 -2.0008 -1.9655 -1.9655 1.3706 1.3706 1.3952 1.3965 2.5217 2.5217 2.5385 2.5398 2.9458 2.9458 3.0936 3.0936 8.2630 8.2630 8.4548 8.4591 8.7700 8.7700 12.1360 12.1360 k = 0.2966 0.2845 0.2734 ( 3639 PWs) bands (ev): -20.6221 -20.6221 -18.7921 -18.7921 -14.4908 -14.4908 -14.4392 -14.4392 -8.1710 -8.1710 -5.3905 -5.3905 -4.5768 -4.5768 -4.5254 -4.5254 -2.2580 -2.2580 -2.0309 -2.0302 -1.9933 -1.9933 1.3833 1.3833 1.4068 1.4081 2.5133 2.5133 2.5303 2.5316 2.9233 2.9233 3.0844 3.0844 8.3271 8.3271 8.5217 8.5261 8.8145 8.8146 12.0500 12.0500 k = 0.2881 0.2764 0.2656 ( 3636 PWs) bands (ev): -20.6230 -20.6230 -18.7966 -18.7966 -14.4865 -14.4865 -14.4350 -14.4350 -8.1461 -8.1461 -5.3857 -5.3857 -4.5719 -4.5719 -4.5176 -4.5176 -2.2881 -2.2881 -2.0606 -2.0599 -2.0214 -2.0214 1.3964 1.3964 1.4189 1.4202 2.5049 2.5049 2.5223 2.5236 2.9017 2.9017 3.0750 3.0750 8.3921 8.3921 8.5897 8.5943 8.8591 8.8591 11.9642 11.9642 k = 0.2797 0.2683 0.2578 ( 3642 PWs) bands (ev): -20.6239 -20.6239 -18.8010 -18.8010 -14.4822 -14.4822 -14.4307 -14.4307 -8.1205 -8.1205 -5.3811 -5.3811 -4.5670 -4.5670 -4.5102 -4.5102 -2.3184 -2.3184 -2.0906 -2.0899 -2.0496 -2.0496 1.4100 1.4100 1.4314 1.4327 2.4967 2.4967 2.5145 2.5158 2.8812 2.8812 3.0655 3.0655 8.4578 8.4578 8.6588 8.6634 8.9036 8.9036 11.8790 11.8790 k = 0.2712 0.2601 0.2500 ( 3642 PWs) bands (ev): -20.6249 -20.6249 -18.8055 -18.8055 -14.4778 -14.4778 -14.4263 -14.4263 -8.0943 -8.0943 -5.3766 -5.3766 -4.5622 -4.5622 -4.5034 -4.5034 -2.3489 -2.3489 -2.1206 -2.1199 -2.0779 -2.0779 1.4240 1.4240 1.4444 1.4457 2.4887 2.4887 2.5068 2.5082 2.8617 2.8617 3.0560 3.0560 8.5240 8.5240 8.7286 8.7333 8.9478 8.9478 11.7947 11.7947 k = 0.2627 0.2520 0.2421 ( 3633 PWs) bands (ev): -20.6259 -20.6259 -18.8099 -18.8099 -14.4734 -14.4734 -14.4219 -14.4219 -8.0676 -8.0676 -5.3723 -5.3723 -4.5574 -4.5574 -4.4970 -4.4970 -2.3794 -2.3794 -2.1507 -2.1500 -2.1061 -2.1061 1.4384 1.4384 1.4577 1.4590 2.4810 2.4810 2.4994 2.5008 2.8433 2.8433 3.0464 3.0464 8.5905 8.5905 8.7992 8.8039 8.9914 8.9914 11.7116 11.7116 k = 0.2542 0.2439 0.2343 ( 3650 PWs) bands (ev): -20.6270 -20.6270 -18.8144 -18.8144 -14.4689 -14.4689 -14.4175 -14.4175 -8.0404 -8.0404 -5.3683 -5.3683 -4.5527 -4.5527 -4.4912 -4.4912 -2.4099 -2.4099 -2.1808 -2.1800 -2.1343 -2.1343 1.4531 1.4531 1.4714 1.4727 2.4734 2.4734 2.4923 2.4937 2.8260 2.8260 3.0368 3.0368 8.6568 8.6568 8.8702 8.8750 9.0344 9.0344 11.6301 11.6301 k = 0.2458 0.2358 0.2265 ( 3668 PWs) bands (ev): -20.6280 -20.6280 -18.8188 -18.8188 -14.4645 -14.4645 -14.4131 -14.4130 -8.0128 -8.0128 -5.3645 -5.3645 -4.5481 -4.5480 -4.4861 -4.4861 -2.4403 -2.4403 -2.2107 -2.2100 -2.1622 -2.1622 1.4681 1.4681 1.4855 1.4867 2.4660 2.4660 2.4853 2.4867 2.8100 2.8100 3.0273 3.0273 8.7228 8.7228 8.9415 8.9463 9.0766 9.0766 11.5504 11.5504 k = 0.2373 0.2276 0.2187 ( 3656 PWs) bands (ev): -20.6291 -20.6291 -18.8231 -18.8231 -14.4600 -14.4600 -14.4086 -14.4086 -7.9848 -7.9848 -5.3609 -5.3609 -4.5436 -4.5435 -4.4815 -4.4815 -2.4705 -2.4705 -2.2404 -2.2397 -2.1898 -2.1898 1.4834 1.4834 1.4999 1.5011 2.4589 2.4589 2.4787 2.4801 2.7952 2.7952 3.0177 3.0177 8.7881 8.7881 9.0130 9.0178 9.1180 9.1180 11.4730 11.4730 k = 0.2288 0.2195 0.2109 ( 3656 PWs) bands (ev): -20.6302 -20.6302 -18.8274 -18.8274 -14.4555 -14.4555 -14.4041 -14.4041 -7.9565 -7.9565 -5.3576 -5.3576 -4.5392 -4.5391 -4.4776 -4.4776 -2.5004 -2.5004 -2.2698 -2.2691 -2.2171 -2.2171 1.4990 1.4990 1.5145 1.5157 2.4521 2.4521 2.4722 2.4737 2.7815 2.7815 3.0082 3.0082 8.8521 8.8522 9.0844 9.0893 9.1585 9.1585 11.3980 11.3980 k = 0.2203 0.2114 0.2031 ( 3653 PWs) bands (ev): -20.6313 -20.6313 -18.8316 -18.8316 -14.4510 -14.4510 -14.3997 -14.3997 -7.9281 -7.9281 -5.3545 -5.3545 -4.5349 -4.5348 -4.4743 -4.4743 -2.5299 -2.5299 -2.2989 -2.2982 -2.2439 -2.2439 1.5148 1.5148 1.5294 1.5305 2.4455 2.4455 2.4661 2.4675 2.7691 2.7691 2.9988 2.9988 8.9144 8.9144 9.1557 9.1606 9.1984 9.1984 11.3258 11.3258 k = 0.2119 0.2032 0.1953 ( 3647 PWs) bands (ev): -20.6324 -20.6324 -18.8358 -18.8358 -14.4466 -14.4466 -14.3953 -14.3953 -7.8995 -7.8995 -5.3517 -5.3517 -4.5308 -4.5307 -4.4717 -4.4717 -2.5590 -2.5590 -2.3275 -2.3268 -2.2702 -2.2702 1.5307 1.5307 1.5445 1.5456 2.4391 2.4391 2.4602 2.4617 2.7578 2.7578 2.9895 2.9895 8.9742 8.9742 9.2266 9.2314 9.2379 9.2379 11.2568 11.2568 k = 0.2034 0.1951 0.1875 ( 3650 PWs) bands (ev): -20.6335 -20.6335 -18.8398 -18.8398 -14.4422 -14.4422 -14.3910 -14.3909 -7.8710 -7.8710 -5.3492 -5.3492 -4.5268 -4.5267 -4.4697 -4.4697 -2.5876 -2.5876 -2.3556 -2.3549 -2.2960 -2.2960 1.5468 1.5468 1.5598 1.5608 2.4331 2.4331 2.4546 2.4560 2.7476 2.7476 2.9804 2.9804 9.0304 9.0304 9.2776 9.2776 9.2968 9.3017 11.1910 11.1910 k = 0.1949 0.1870 0.1797 ( 3656 PWs) bands (ev): -20.6346 -20.6346 -18.8438 -18.8438 -14.4379 -14.4379 -14.3867 -14.3866 -7.8425 -7.8425 -5.3469 -5.3469 -4.5229 -4.5228 -4.4683 -4.4683 -2.6157 -2.6157 -2.3831 -2.3825 -2.3211 -2.3211 1.5629 1.5629 1.5751 1.5761 2.4272 2.4272 2.4492 2.4507 2.7385 2.7385 2.9714 2.9714 9.0820 9.0821 9.3181 9.3181 9.3664 9.3712 11.1290 11.1290 k = 0.1864 0.1788 0.1718 ( 3644 PWs) bands (ev): -20.6357 -20.6357 -18.8476 -18.8476 -14.4336 -14.4336 -14.3824 -14.3824 -7.8141 -7.8141 -5.3449 -5.3449 -4.5192 -4.5191 -4.4674 -4.4674 -2.6430 -2.6430 -2.4100 -2.4093 -2.3455 -2.3455 1.5791 1.5791 1.5905 1.5915 2.4217 2.4217 2.4442 2.4456 2.7305 2.7305 2.9626 2.9626 9.1279 9.1279 9.3605 9.3605 9.4350 9.4398 11.0707 11.0707 k = 0.1780 0.1707 0.1640 ( 3644 PWs) bands (ev): -20.6368 -20.6368 -18.8513 -18.8513 -14.4294 -14.4294 -14.3783 -14.3783 -7.7860 -7.7860 -5.3431 -5.3431 -4.5157 -4.5156 -4.4672 -4.4672 -2.6697 -2.6697 -2.4361 -2.4355 -2.3692 -2.3692 1.5952 1.5952 1.6059 1.6068 2.4164 2.4164 2.4393 2.4407 2.7234 2.7234 2.9540 2.9540 9.1671 9.1671 9.4051 9.4051 9.5025 9.5073 11.0165 11.0165 k = 0.1695 0.1626 0.1562 ( 3641 PWs) bands (ev): -20.6379 -20.6379 -18.8549 -18.8549 -14.4253 -14.4253 -14.3742 -14.3742 -7.7583 -7.7583 -5.3415 -5.3415 -4.5123 -4.5122 -4.4674 -4.4674 -2.6955 -2.6955 -2.4615 -2.4609 -2.3921 -2.3921 1.6112 1.6112 1.6212 1.6221 2.4114 2.4114 2.4348 2.4362 2.7173 2.7173 2.9457 2.9457 9.1992 9.1992 9.4522 9.4522 9.5688 9.5734 10.9665 10.9665 k = 0.1610 0.1545 0.1484 ( 3641 PWs) bands (ev): -20.6390 -20.6390 -18.8583 -18.8583 -14.4214 -14.4214 -14.3703 -14.3703 -7.7311 -7.7311 -5.3403 -5.3403 -4.5092 -4.5091 -4.4681 -4.4681 -2.7205 -2.7205 -2.4860 -2.4854 -2.4141 -2.4141 1.6270 1.6270 1.6365 1.6373 2.4067 2.4067 2.4304 2.4318 2.7120 2.7120 2.9376 2.9376 9.2244 9.2244 9.5013 9.5013 9.6335 9.6381 10.9208 10.9208 k = 0.1525 0.1463 0.1406 ( 3635 PWs) bands (ev): -20.6400 -20.6400 -18.8616 -18.8616 -14.4175 -14.4175 -14.3664 -14.3664 -7.7044 -7.7044 -5.3392 -5.3392 -4.5061 -4.5060 -4.4693 -4.4693 -2.7447 -2.7447 -2.5096 -2.5090 -2.4352 -2.4352 1.6426 1.6426 1.6515 1.6523 2.4022 2.4022 2.4264 2.4277 2.7076 2.7076 2.9298 2.9298 9.2433 9.2433 9.5518 9.5518 9.6966 9.7011 10.8794 10.8794 k = 0.1441 0.1382 0.1328 ( 3635 PWs) bands (ev): -20.6410 -20.6410 -18.8647 -18.8647 -14.4138 -14.4138 -14.3627 -14.3627 -7.6783 -7.6783 -5.3383 -5.3383 -4.5033 -4.5032 -4.4708 -4.4708 -2.7678 -2.7678 -2.5323 -2.5317 -2.4554 -2.4554 1.6579 1.6579 1.6663 1.6670 2.3979 2.3979 2.4225 2.4238 2.7038 2.7038 2.9223 2.9223 9.2568 9.2568 9.6026 9.6026 9.7577 9.7621 10.8422 10.8422 k = 0.1356 0.1301 0.1250 ( 3635 PWs) bands (ev): -20.6420 -20.6420 -18.8677 -18.8677 -14.4102 -14.4102 -14.3592 -14.3592 -7.6531 -7.6531 -5.3376 -5.3376 -4.5006 -4.5005 -4.4726 -4.4726 -2.7899 -2.7899 -2.5539 -2.5534 -2.4746 -2.4746 1.6728 1.6728 1.6807 1.6814 2.3939 2.3939 2.4189 2.4202 2.7008 2.7008 2.9151 2.9151 9.2654 9.2654 9.6532 9.6532 9.8169 9.8212 10.8093 10.8093 k = 0.1271 0.1219 0.1172 ( 3638 PWs) bands (ev): -20.6430 -20.6430 -18.8705 -18.8705 -14.4068 -14.4068 -14.3558 -14.3558 -7.6287 -7.6287 -5.3372 -5.3372 -4.4982 -4.4981 -4.4747 -4.4747 -2.8110 -2.8110 -2.5745 -2.5740 -2.4928 -2.4928 1.6873 1.6873 1.6948 1.6954 2.3901 2.3901 2.4156 2.4168 2.6983 2.6983 2.9082 2.9082 9.2701 9.2701 9.7028 9.7028 9.8737 9.8779 10.7803 10.7803 k = 0.1186 0.1138 0.1094 ( 3635 PWs) bands (ev): -20.6439 -20.6439 -18.8732 -18.8732 -14.4035 -14.4035 -14.3526 -14.3525 -7.6053 -7.6053 -5.3368 -5.3368 -4.4959 -4.4958 -4.4770 -4.4770 -2.8309 -2.8309 -2.5940 -2.5935 -2.5100 -2.5100 1.7013 1.7013 1.7083 1.7089 2.3866 2.3866 2.4124 2.4136 2.6963 2.6963 2.9017 2.9017 9.2713 9.2713 9.7510 9.7510 9.9282 9.9322 10.7551 10.7551 k = 0.1102 0.1057 0.1015 ( 3629 PWs) bands (ev): -20.6448 -20.6448 -18.8757 -18.8757 -14.4004 -14.4004 -14.3495 -14.3495 -7.5830 -7.5830 -5.3366 -5.3366 -4.4937 -4.4936 -4.4795 -4.4795 -2.8497 -2.8497 -2.6123 -2.6119 -2.5261 -2.5261 1.7148 1.7148 1.7214 1.7219 2.3833 2.3833 2.4095 2.4106 2.6948 2.6948 2.8956 2.8956 9.2698 9.2698 9.7972 9.7972 9.9800 9.9838 10.7334 10.7334 k = 0.1017 0.0976 0.0937 ( 3629 PWs) bands (ev): -20.6457 -20.6457 -18.8780 -18.8780 -14.3975 -14.3975 -14.3466 -14.3466 -7.5618 -7.5618 -5.3366 -5.3366 -4.4917 -4.4917 -4.4820 -4.4820 -2.8673 -2.8673 -2.6295 -2.6290 -2.5411 -2.5411 1.7275 1.7275 1.7339 1.7343 2.3803 2.3803 2.4068 2.4079 2.6937 2.6937 2.8899 2.8899 9.2660 9.2660 9.8412 9.8412 10.0289 10.0326 10.7149 10.7149 k = 0.0932 0.0894 0.0859 ( 3641 PWs) bands (ev): -20.6465 -20.6465 -18.8801 -18.8801 -14.3948 -14.3948 -14.3439 -14.3439 -7.5420 -7.5420 -5.3366 -5.3366 -4.4900 -4.4899 -4.4846 -4.4846 -2.8836 -2.8836 -2.6454 -2.6450 -2.5550 -2.5550 1.7396 1.7396 1.7456 1.7460 2.3774 2.3774 2.4043 2.4053 2.6929 2.6929 2.8846 2.8846 9.2606 9.2606 9.8825 9.8825 10.0748 10.0782 10.6994 10.6994 k = 0.0847 0.0813 0.0781 ( 3641 PWs) bands (ev): -20.6472 -20.6472 -18.8821 -18.8821 -14.3923 -14.3923 -14.3415 -14.3415 -7.5235 -7.5235 -5.3367 -5.3367 -4.4883 -4.4882 -4.4871 -4.4871 -2.8986 -2.8986 -2.6600 -2.6597 -2.5678 -2.5678 1.7509 1.7509 1.7566 1.7570 2.3748 2.3748 2.4020 2.4029 2.6924 2.6924 2.8797 2.8797 9.2539 9.2539 9.9210 9.9210 10.1175 10.1207 10.6865 10.6865 k = 0.0763 0.0732 0.0703 ( 3635 PWs) bands (ev): -20.6479 -20.6479 -18.8839 -18.8839 -14.3900 -14.3900 -14.3392 -14.3392 -7.5065 -7.5065 -5.3369 -5.3369 -4.4896 -4.4896 -4.4869 -4.4868 -2.9123 -2.9123 -2.6734 -2.6730 -2.5794 -2.5794 1.7613 1.7613 1.7668 1.7671 2.3725 2.3725 2.3999 2.4008 2.6921 2.6921 2.8752 2.8752 9.2466 9.2466 9.9565 9.9565 10.1569 10.1598 10.6759 10.6759 k = 0.0678 0.0650 0.0625 ( 3632 PWs) bands (ev): -20.6485 -20.6485 -18.8855 -18.8855 -14.3880 -14.3880 -14.3372 -14.3371 -7.4910 -7.4910 -5.3371 -5.3371 -4.4919 -4.4919 -4.4856 -4.4855 -2.9247 -2.9247 -2.6854 -2.6851 -2.5899 -2.5899 1.7708 1.7708 1.7762 1.7764 2.3704 2.3704 2.3980 2.3988 2.6920 2.6920 2.8711 2.8711 9.2389 9.2389 9.9887 9.9887 10.1927 10.1953 10.6672 10.6672 k = 0.0593 0.0569 0.0547 ( 3632 PWs) bands (ev): -20.6491 -20.6491 -18.8869 -18.8869 -14.3861 -14.3861 -14.3353 -14.3353 -7.4772 -7.4772 -5.3374 -5.3374 -4.4941 -4.4941 -4.4844 -4.4844 -2.9357 -2.9356 -2.6961 -2.6958 -2.5991 -2.5991 1.7794 1.7794 1.7845 1.7848 2.3685 2.3685 2.3964 2.3971 2.6919 2.6919 2.8676 2.8676 9.2313 9.2313 10.0175 10.0175 10.2247 10.2271 10.6603 10.6603 k = 0.0508 0.0488 0.0469 ( 3638 PWs) bands (ev): -20.6495 -20.6495 -18.8881 -18.8881 -14.3845 -14.3845 -14.3337 -14.3337 -7.4650 -7.4650 -5.3377 -5.3377 -4.4961 -4.4961 -4.4834 -4.4834 -2.9452 -2.9452 -2.7053 -2.7051 -2.6072 -2.6072 1.7869 1.7869 1.7919 1.7921 2.3669 2.3669 2.3950 2.3956 2.6920 2.6920 2.8644 2.8644 9.2240 9.2240 10.0427 10.0427 10.2528 10.2549 10.6549 10.6549 k = 0.0424 0.0406 0.0391 ( 3638 PWs) bands (ev): -20.6500 -20.6500 -18.8892 -18.8892 -14.3832 -14.3832 -14.3324 -14.3324 -7.4546 -7.4546 -5.3379 -5.3379 -4.4978 -4.4978 -4.4826 -4.4826 -2.9533 -2.9533 -2.7132 -2.7130 -2.6140 -2.6140 1.7934 1.7934 1.7983 1.7985 2.3655 2.3655 2.3938 2.3943 2.6921 2.6921 2.8618 2.8618 9.2174 9.2174 10.0642 10.0642 10.2770 10.2787 10.6507 10.6507 k = 0.0339 0.0325 0.0312 ( 3644 PWs) bands (ev): -20.6503 -20.6503 -18.8900 -18.8900 -14.3821 -14.3821 -14.3313 -14.3313 -7.4460 -7.4460 -5.3381 -5.3381 -4.4993 -4.4993 -4.4819 -4.4819 -2.9600 -2.9600 -2.7197 -2.7195 -2.6196 -2.6196 1.7987 1.7987 1.8036 1.8037 2.3643 2.3643 2.3928 2.3932 2.6922 2.6922 2.8596 2.8596 9.2117 9.2117 10.0818 10.0818 10.2969 10.2983 10.6475 10.6475 k = 0.0254 0.0244 0.0234 ( 3644 PWs) bands (ev): -20.6506 -20.6506 -18.8907 -18.8907 -14.3812 -14.3812 -14.3304 -14.3304 -7.4393 -7.4393 -5.3383 -5.3383 -4.5004 -4.5004 -4.4814 -4.4814 -2.9652 -2.9652 -2.7247 -2.7246 -2.6240 -2.6240 1.8029 1.8029 1.8077 1.8078 2.3634 2.3634 2.3920 2.3924 2.6924 2.6924 2.8579 2.8579 9.2070 9.2070 10.0956 10.0956 10.3126 10.3137 10.6453 10.6453 k = 0.0169 0.0163 0.0156 ( 3644 PWs) bands (ev): -20.6508 -20.6508 -18.8912 -18.8912 -14.3806 -14.3806 -14.3298 -14.3298 -7.4345 -7.4345 -5.3385 -5.3385 -4.5013 -4.5013 -4.4810 -4.4810 -2.9690 -2.9690 -2.7283 -2.7283 -2.6271 -2.6271 1.8059 1.8059 1.8107 1.8107 2.3628 2.3628 2.3915 2.3917 2.6925 2.6925 2.8566 2.8566 9.2036 9.2036 10.1055 10.1055 10.3239 10.3246 10.6438 10.6438 k = 0.0085 0.0081 0.0078 ( 3641 PWs) bands (ev): -20.6509 -20.6509 -18.8914 -18.8914 -14.3802 -14.3802 -14.3294 -14.3294 -7.4315 -7.4315 -5.3385 -5.3385 -4.5018 -4.5018 -4.4808 -4.4808 -2.9712 -2.9712 -2.7305 -2.7305 -2.6290 -2.6290 1.8078 1.8078 1.8125 1.8125 2.3624 2.3624 2.3912 2.3913 2.6926 2.6926 2.8559 2.8559 9.2015 9.2015 10.1115 10.1115 10.3308 10.3312 10.6429 10.6429 k = 0.0000 0.0000 0.0000 ( 3641 PWs) bands (ev): -20.6509 -20.6509 -18.8915 -18.8915 -14.3801 -14.3801 -14.3293 -14.3293 -7.4306 -7.4306 -5.3386 -5.3386 -4.5020 -4.5020 -4.4807 -4.4807 -2.9719 -2.9719 -2.7312 -2.7312 -2.6296 -2.6296 1.8084 1.8084 1.8131 1.8131 2.3623 2.3623 2.3912 2.3912 2.6926 2.6926 2.8557 2.8557 9.2008 9.2008 10.1135 10.1135 10.3332 10.3332 10.6426 10.6426 k = 0.0000 0.0000 0.0000 ( 3641 PWs) bands (ev): -20.6509 -20.6509 -18.8915 -18.8915 -14.3801 -14.3801 -14.3293 -14.3293 -7.4306 -7.4306 -5.3386 -5.3386 -4.5020 -4.5020 -4.4807 -4.4807 -2.9719 -2.9719 -2.7312 -2.7312 -2.6296 -2.6296 1.8084 1.8084 1.8131 1.8131 2.3623 2.3623 2.3912 2.3912 2.6926 2.6926 2.8557 2.8557 9.2008 9.2008 10.1135 10.1135 10.3332 10.3332 10.6426 10.6426 k = 0.0098-0.0004-0.0102 ( 3641 PWs) bands (ev): -20.6509 -20.6509 -18.8915 -18.8915 -14.3803 -14.3800 -14.3294 -14.3294 -7.4315 -7.4310 -5.3408 -5.3364 -4.5064 -4.4988 -4.4802 -4.4800 -2.9847 -2.9585 -2.7322 -2.7318 -2.6387 -2.6150 1.8077 1.8082 1.8127 1.8127 2.3588 2.3626 2.3895 2.3897 2.6923 2.6973 2.8553 2.8556 9.1998 9.2055 10.1091 10.1155 10.3318 10.3318 10.6416 10.6445 k = 0.0196-0.0008-0.0204 ( 3637 PWs) bands (ev): -20.6507 -20.6507 -18.8913 -18.8912 -14.3808 -14.3803 -14.3298 -14.3298 -7.4339 -7.4327 -5.3430 -5.3343 -4.5116 -4.4974 -4.4790 -4.4777 -2.9966 -2.9447 -2.7358 -2.7329 -2.6413 -2.5960 1.8061 1.8070 1.8115 1.8118 2.3513 2.3592 2.3851 2.3865 2.6965 2.7059 2.8545 2.8551 9.2023 9.2138 10.1023 10.1153 10.3273 10.3276 10.6413 10.6471 k = 0.0294-0.0012-0.0307 ( 3639 PWs) bands (ev): -20.6505 -20.6505 -18.8910 -18.8909 -14.3815 -14.3807 -14.3304 -14.3303 -7.4375 -7.4358 -5.3452 -5.3322 -4.5173 -4.4973 -4.4774 -4.4742 -3.0074 -2.9307 -2.7418 -2.7338 -2.6372 -2.5737 1.8034 1.8051 1.8093 1.8103 2.3389 2.3504 2.3807 2.3834 2.7045 2.7177 2.8534 2.8543 9.2082 9.2258 10.0929 10.1129 10.3197 10.3209 10.6419 10.6506 k = 0.0393-0.0016-0.0409 ( 3637 PWs) bands (ev): -20.6502 -20.6502 -18.8906 -18.8904 -14.3825 -14.3815 -14.3313 -14.3311 -7.4425 -7.4403 -5.3474 -5.3301 -4.5231 -4.4980 -4.4755 -4.4699 -3.0169 -2.9168 -2.7495 -2.7338 -2.6273 -2.5485 1.7995 1.8023 1.8061 1.8082 2.3219 2.3355 2.3779 2.3811 2.7154 2.7317 2.8519 2.8530 9.2171 9.2413 10.0808 10.1085 10.3092 10.3118 10.6435 10.6551 k = 0.0491-0.0020-0.0511 ( 3643 PWs) bands (ev): -20.6498 -20.6497 -18.8900 -18.8898 -14.3838 -14.3824 -14.3324 -14.3321 -7.4488 -7.4461 -5.3496 -5.3282 -4.5291 -4.4990 -4.4736 -4.4655 -3.0252 -2.9032 -2.7577 -2.7327 -2.6126 -2.5209 1.7943 1.7986 1.8019 1.8054 2.3016 2.3162 2.3763 2.3795 2.7285 2.7471 2.8500 2.8515 9.2288 9.2601 10.0659 10.1022 10.2956 10.3005 10.6461 10.6606 k = 0.0589-0.0024-0.0613 ( 3645 PWs) bands (ev): -20.6493 -20.6492 -18.8893 -18.8891 -14.3853 -14.3836 -14.3337 -14.3332 -7.4564 -7.4532 -5.3518 -5.3262 -4.5351 -4.5001 -4.4716 -4.4611 -3.0321 -2.8901 -2.7657 -2.7302 -2.5940 -2.4911 1.7875 1.7932 1.7971 1.8018 2.2793 2.2940 2.3751 2.3783 2.7429 2.7634 2.8479 2.8497 9.2427 9.2819 10.0480 10.0943 10.2791 10.2874 10.6501 10.6673 k = 0.0687-0.0029-0.0715 ( 3649 PWs) bands (ev): -20.6487 -20.6487 -18.8884 -18.8882 -14.3871 -14.3851 -14.3353 -14.3345 -7.4652 -7.4616 -5.3540 -5.3244 -4.5409 -4.5013 -4.4696 -4.4568 -3.0376 -2.8776 -2.7730 -2.7263 -2.5719 -2.4594 1.7790 1.7855 1.7924 1.7976 2.2559 2.2705 2.3742 2.3773 2.7580 2.7799 2.8455 2.8476 9.2582 9.3064 10.0272 10.0848 10.2597 10.2727 10.6555 10.6754 k = 0.0785-0.0033-0.0818 ( 3657 PWs) bands (ev): -20.6480 -20.6480 -18.8875 -18.8872 -14.3892 -14.3868 -14.3371 -14.3360 -7.4752 -7.4712 -5.3561 -5.3226 -4.5467 -4.5023 -4.4676 -4.4528 -3.0418 -2.8658 -2.7795 -2.7208 -2.5467 -2.4260 1.7684 1.7754 1.7873 1.7926 2.2324 2.2465 2.3735 2.3765 2.7735 2.7965 2.8430 2.8455 9.2747 9.3331 10.0035 10.0742 10.2378 10.2565 10.6626 10.6850 k = 0.0883-0.0037-0.0920 ( 3657 PWs) bands (ev): -20.6473 -20.6473 -18.8864 -18.8861 -14.3916 -14.3888 -14.3391 -14.3375 -7.4864 -7.4821 -5.3582 -5.3209 -4.5522 -4.5031 -4.4655 -4.4490 -3.0446 -2.8548 -2.7847 -2.7137 -2.5188 -2.3909 1.7553 1.7629 1.7819 1.7869 2.2096 2.2229 2.3728 2.3758 2.7890 2.8128 2.8405 2.8433 9.2913 9.3615 9.9769 10.0628 10.2132 10.2392 10.6715 10.6964 k = 0.0981-0.0041-0.1022 ( 3649 PWs) bands (ev): -20.6465 -20.6464 -18.8851 -18.8848 -14.3943 -14.3909 -14.3412 -14.3392 -7.4988 -7.4941 -5.3602 -5.3193 -4.5576 -4.5038 -4.4635 -4.4456 -3.0462 -2.8449 -2.7882 -2.7049 -2.4885 -2.3544 1.7397 1.7477 1.7759 1.7807 2.1880 2.2005 2.3723 2.3752 2.8042 2.8285 2.8381 2.8414 9.3071 9.3908 9.9477 10.0510 10.1863 10.2209 10.6824 10.7095 k = 0.1079-0.0045-0.1124 ( 3653 PWs) bands (ev): -20.6456 -20.6456 -18.8837 -18.8834 -14.3973 -14.3934 -14.3436 -14.3409 -7.5122 -7.5072 -5.3621 -5.3179 -4.5626 -4.5043 -4.4615 -4.4426 -3.0466 -2.8369 -2.7892 -2.6944 -2.4560 -2.3167 1.7212 1.7296 1.7693 1.7737 2.1682 2.1799 2.3718 2.3748 2.8186 2.8348 2.8387 2.8463 9.3209 9.4201 9.9161 10.0394 10.1571 10.2019 10.6956 10.7247 k = 0.1178-0.0049-0.1227 ( 3651 PWs) bands (ev): -20.6447 -20.6447 -18.8822 -18.8818 -14.4006 -14.3960 -14.3460 -14.3427 -7.5266 -7.5214 -5.3639 -5.3165 -4.5673 -4.5045 -4.4596 -4.4399 -3.0459 -2.8318 -2.7864 -2.6821 -2.4217 -2.2778 1.6997 1.7085 1.7623 1.7662 2.1506 2.1615 2.3714 2.3744 2.8285 2.8333 2.8413 2.8610 9.3315 9.4482 9.8827 10.0284 10.1256 10.1826 10.7113 10.7421 k = 0.1276-0.0053-0.1329 ( 3655 PWs) bands (ev): -20.6437 -20.6437 -18.8805 -18.8801 -14.4042 -14.3990 -14.3486 -14.3446 -7.5420 -7.5365 -5.3656 -5.3152 -4.5717 -4.5045 -4.4577 -4.4377 -3.0444 -2.8300 -2.7793 -2.6682 -2.3859 -2.2381 1.6754 1.6846 1.7546 1.7581 2.1354 2.1455 2.3712 2.3741 2.8289 2.8320 2.8525 2.8758 9.3377 9.4735 9.8482 10.0185 10.0920 10.1635 10.7298 10.7619 k = 0.1374-0.0057-0.1431 ( 3657 PWs) bands (ev): -20.6427 -20.6427 -18.8787 -18.8783 -14.4081 -14.4021 -14.3513 -14.3465 -7.5583 -7.5527 -5.3671 -5.3141 -4.5757 -4.5043 -4.4558 -4.4358 -3.0420 -2.8306 -2.7685 -2.6526 -2.3488 -2.1977 1.6485 1.6579 1.7465 1.7494 2.1227 2.1322 2.3712 2.3740 2.8271 2.8305 2.8663 2.8904 9.3385 9.4937 9.8139 10.0097 10.0568 10.1453 10.7513 10.7842 k = 0.1472-0.0061-0.1533 ( 3655 PWs) bands (ev): -20.6417 -20.6416 -18.8768 -18.8763 -14.4122 -14.4055 -14.3540 -14.3485 -7.5755 -7.5696 -5.3686 -5.3131 -4.5793 -4.5038 -4.4541 -4.4345 -3.0390 -2.8327 -2.7551 -2.6354 -2.3107 -2.1567 1.6192 1.6289 1.7378 1.7403 2.1125 2.1214 2.3713 2.3741 2.8253 2.8290 2.8802 2.9046 9.3330 9.5061 9.7814 9.9989 10.0228 10.1290 10.7761 10.8094 k = 0.1570-0.0065-0.1635 ( 3653 PWs) bands (ev): -20.6406 -20.6406 -18.8747 -18.8742 -14.4166 -14.4091 -14.3568 -14.3505 -7.5933 -7.5874 -5.3699 -5.3122 -4.5825 -4.5031 -4.4523 -4.4335 -3.0355 -2.8354 -2.7397 -2.6166 -2.2719 -2.1154 1.5881 1.5978 1.7286 1.7306 2.1046 2.1131 2.3716 2.3743 2.8238 2.8277 2.8940 2.9185 9.3206 9.5072 9.7523 9.9704 10.0060 10.1159 10.8044 10.8375 k = 0.1668-0.0069-0.1738 ( 3653 PWs) bands (ev): -20.6395 -20.6395 -18.8725 -18.8720 -14.4212 -14.4130 -14.3596 -14.3525 -7.6119 -7.6059 -5.3711 -5.3114 -4.5853 -4.5021 -4.4507 -4.4330 -3.0316 -2.8384 -2.7225 -2.5963 -2.2326 -2.0739 1.5555 1.5653 1.7188 1.7205 2.0989 2.1071 2.3720 2.3746 2.8226 2.8267 2.9076 2.9320 9.3012 9.4945 9.7275 9.9290 10.0013 10.1069 10.8365 10.8689 k = 0.1766-0.0073-0.1840 ( 3649 PWs) bands (ev): -20.6384 -20.6384 -18.8702 -18.8696 -14.4260 -14.4171 -14.3625 -14.3546 -7.6311 -7.6250 -5.3722 -5.3109 -4.5877 -4.5010 -4.4491 -4.4329 -3.0275 -2.8415 -2.7036 -2.5745 -2.1931 -2.0325 1.5220 1.5318 1.7086 1.7100 2.0951 2.1031 2.3727 2.3752 2.8217 2.8261 2.9210 2.9453 9.2751 9.4681 9.7054 9.8837 10.0001 10.1024 10.8724 10.9035 k = 0.1864-0.0078-0.1942 ( 3643 PWs) bands (ev): -20.6373 -20.6372 -18.8677 -18.8672 -14.4309 -14.4214 -14.3653 -14.3567 -7.6507 -7.6446 -5.3731 -5.3104 -4.5897 -4.4996 -4.4476 -4.4332 -3.0232 -2.8446 -2.6832 -2.5512 -2.1536 -1.9913 1.4880 1.4977 1.6978 1.6992 2.0930 2.1010 2.3736 2.3759 2.8213 2.8259 2.9343 2.9584 9.2428 9.4305 9.6821 9.8355 10.0018 10.1020 10.9122 10.9416 k = 0.1963-0.0082-0.2044 ( 3641 PWs) bands (ev): -20.6362 -20.6361 -18.8651 -18.8645 -14.4360 -14.4258 -14.3682 -14.3589 -7.6709 -7.6648 -5.3739 -5.3101 -4.5914 -4.4981 -4.4463 -4.4338 -3.0187 -2.8478 -2.6613 -2.5266 -2.1144 -1.9506 1.4540 1.4635 1.6866 1.6881 2.0926 2.1006 2.3746 2.3767 2.8214 2.8261 2.9473 2.9712 9.2050 9.3846 9.6547 9.7847 10.0066 10.1046 10.9558 10.9831 k = 0.2061-0.0086-0.2146 ( 3641 PWs) bands (ev): -20.6350 -20.6350 -18.8624 -18.8618 -14.4413 -14.4304 -14.3711 -14.3611 -7.6913 -7.6852 -5.3746 -5.3100 -4.5926 -4.4964 -4.4452 -4.4347 -3.0143 -2.8509 -2.6379 -2.5008 -2.0756 -1.9106 1.4203 1.4296 1.6749 1.6767 2.0936 2.1018 2.3758 2.3777 2.8220 2.8268 2.9602 2.9838 9.1624 9.3331 9.6213 9.7313 10.0139 10.1089 11.0031 11.0279 k = 0.2159-0.0090-0.2249 ( 3645 PWs) bands (ev): -20.6339 -20.6339 -18.8596 -18.8590 -14.4466 -14.4352 -14.3739 -14.3634 -7.7121 -7.7060 -5.3752 -5.3101 -4.5936 -4.4946 -4.4444 -4.4356 -3.0099 -2.8540 -2.6131 -2.4737 -2.0375 -1.8715 1.3873 1.3965 1.6630 1.6650 2.0960 2.1043 2.3772 2.3788 2.8231 2.8280 2.9729 2.9963 9.1156 9.2775 9.5819 9.6754 10.0228 10.1139 11.0538 11.0760 k = 0.2257-0.0094-0.2351 ( 3647 PWs) bands (ev): -20.6329 -20.6328 -18.8567 -18.8561 -14.4520 -14.4401 -14.3768 -14.3657 -7.7330 -7.7270 -5.3757 -5.3103 -4.5943 -4.4928 -4.4444 -4.4362 -3.0055 -2.8569 -2.5870 -2.4456 -2.0004 -1.8335 1.3554 1.3644 1.6507 1.6531 2.0997 2.1081 2.3787 2.3801 2.8248 2.8297 2.9854 3.0085 9.0654 9.2189 9.5370 9.6172 10.0324 10.1187 11.1074 11.1270 k = 0.2355-0.0098-0.2453 ( 3645 PWs) bands (ev): -20.6318 -20.6318 -18.8537 -18.8530 -14.4574 -14.4451 -14.3796 -14.3680 -7.7541 -7.7481 -5.3761 -5.3106 -4.5946 -4.4909 -4.4452 -4.4362 -3.0013 -2.8598 -2.5597 -2.4165 -1.9644 -1.7968 1.3248 1.3337 1.6382 1.6409 2.1046 2.1133 2.3802 2.3814 2.8270 2.8320 2.9978 3.0205 9.0124 9.1582 9.4873 9.5569 10.0417 10.1230 11.1636 11.1807 k = 0.2453-0.0102-0.2555 ( 3641 PWs) bands (ev): -20.6307 -20.6307 -18.8506 -18.8499 -14.4628 -14.4502 -14.3824 -14.3704 -7.7751 -7.7692 -5.3763 -5.3112 -4.5948 -4.4891 -4.4470 -4.4356 -2.9970 -2.8626 -2.5313 -2.3866 -1.9298 -1.7616 1.2958 1.3046 1.6256 1.6285 2.1107 2.1196 2.3818 2.3828 2.8298 2.8348 3.0099 3.0323 8.9571 9.0959 9.4336 9.4946 10.0502 10.1262 11.2217 11.2367 k = 0.2551-0.0106-0.2657 ( 3645 PWs) bands (ev): -20.6297 -20.6297 -18.8474 -18.8468 -14.4682 -14.4553 -14.3851 -14.3728 -7.7961 -7.7902 -5.3766 -5.3118 -4.5947 -4.4874 -4.4493 -4.4346 -2.9929 -2.8653 -2.5018 -2.3558 -1.8967 -1.7281 1.2687 1.2773 1.6128 1.6160 2.1179 2.1271 2.3833 2.3843 2.8332 2.8382 3.0218 3.0438 8.8999 9.0323 9.3766 9.4306 10.0575 10.1282 11.2811 11.2946 k = 0.2649-0.0110-0.2760 ( 3647 PWs) bands (ev): -20.6288 -20.6288 -18.8442 -18.8435 -14.4735 -14.4604 -14.3879 -14.3753 -7.8169 -7.8111 -5.3767 -5.3127 -4.5945 -4.4859 -4.4518 -4.4335 -2.9888 -2.8679 -2.4716 -2.3245 -1.8654 -1.6965 1.2436 1.2521 1.6000 1.6033 2.1264 2.1357 2.3848 2.3859 2.8372 2.8422 3.0334 3.0550 8.8415 8.9680 9.3168 9.3651 10.0634 10.1289 11.3412 11.3539 k = 0.2748-0.0114-0.2862 ( 3647 PWs) bands (ev): -20.6278 -20.6278 -18.8409 -18.8402 -14.4788 -14.4655 -14.3906 -14.3777 -7.8375 -7.8318 -5.3768 -5.3137 -4.5941 -4.4846 -4.4545 -4.4323 -2.9848 -2.8704 -2.4406 -2.2926 -1.8359 -1.6669 1.2207 1.2291 1.5871 1.5905 2.1359 2.1455 2.3862 2.3874 2.8418 2.8467 3.0446 3.0657 8.7821 8.9031 9.2548 9.2983 10.0678 10.1285 11.4014 11.4140 k = 0.2846-0.0118-0.2964 ( 3647 PWs) bands (ev): -20.6270 -20.6269 -18.8375 -18.8369 -14.4840 -14.4706 -14.3932 -14.3803 -7.8577 -7.8522 -5.3769 -5.3148 -4.5935 -4.4839 -4.4569 -4.4311 -2.9808 -2.8727 -2.4089 -2.2602 -1.8086 -1.6396 1.2000 1.2083 1.5742 1.5777 2.1466 2.1564 2.3875 2.3889 2.8471 2.8519 3.0553 3.0761 8.7223 8.8381 9.1911 9.2307 10.0708 10.1268 11.4614 11.4744 k = 0.2944-0.0122-0.3066 ( 3647 PWs) bands (ev): -20.6261 -20.6261 -18.8342 -18.8336 -14.4890 -14.4757 -14.3958 -14.3828 -7.8776 -7.8721 -5.3769 -5.3161 -4.5929 -4.4838 -4.4590 -4.4300 -2.9768 -2.8748 -2.3769 -2.2276 -1.7834 -1.6146 1.1818 1.1900 1.5614 1.5648 2.1585 2.1685 2.3887 2.3903 2.8529 2.8576 3.0656 3.0859 8.6623 8.7733 9.1262 9.1625 10.0724 10.1241 11.5205 11.5344 k = 0.3042-0.0127-0.3169 ( 3643 PWs) bands (ev): -20.6253 -20.6253 -18.8309 -18.8302 -14.4939 -14.4806 -14.3984 -14.3854 -7.8970 -7.8917 -5.3769 -5.3175 -4.5922 -4.4847 -4.4604 -4.4288 -2.9729 -2.8769 -2.3444 -2.1948 -1.7606 -1.5920 1.1659 1.1740 1.5486 1.5520 2.1715 2.1816 2.3897 2.3915 2.8593 2.8640 3.0753 3.0951 8.6025 8.7089 9.0607 9.0942 10.0727 10.1204 11.5785 11.5933 k = 0.3140-0.0131-0.3271 ( 3643 PWs) bands (ev): -20.6246 -20.6245 -18.8275 -18.8269 -14.4987 -14.4855 -14.4009 -14.3880 -7.9158 -7.9107 -5.3768 -5.3191 -4.5914 -4.4864 -4.4611 -4.4277 -2.9690 -2.8787 -2.3118 -2.1619 -1.7401 -1.5720 1.1524 1.1605 1.5360 1.5393 2.1856 2.1958 2.3906 2.3925 2.8663 2.8708 3.0842 3.1037 8.5433 8.6451 8.9949 9.0259 10.0719 10.1159 11.6348 11.6506 k = 0.3238-0.0135-0.3373 ( 3645 PWs) bands (ev): -20.6239 -20.6238 -18.8242 -18.8236 -14.5032 -14.4903 -14.4033 -14.3905 -7.9341 -7.9291 -5.3768 -5.3208 -4.5905 -4.4891 -4.4611 -4.4268 -2.9650 -2.8804 -2.2791 -2.1290 -1.7222 -1.5546 1.1413 1.1494 1.5235 1.5266 2.2007 2.2110 2.3913 2.3933 2.8738 2.8783 3.0925 3.1114 8.4850 8.5824 8.9293 8.9582 10.0701 10.1107 11.6892 11.7058 k = 0.3336-0.0139-0.3475 ( 3653 PWs) bands (ev): -20.6232 -20.6232 -18.8209 -18.8204 -14.5076 -14.4949 -14.4056 -14.3931 -7.9517 -7.9469 -5.3766 -5.3226 -4.5896 -4.4923 -4.4606 -4.4259 -2.9611 -2.8820 -2.2464 -2.0962 -1.7067 -1.5398 1.1325 1.1405 1.5112 1.5142 2.2169 2.2272 2.3919 2.3940 2.8818 2.8862 3.0998 3.1182 8.4279 8.5209 8.8644 8.8914 10.0675 10.1048 11.7412 11.7584 k = 0.3434-0.0143-0.3577 ( 3653 PWs) bands (ev): -20.6226 -20.6226 -18.8177 -18.8172 -14.5118 -14.4994 -14.4079 -14.3956 -7.9686 -7.9639 -5.3765 -5.3245 -4.5886 -4.4961 -4.4597 -4.4252 -2.9571 -2.8834 -2.2138 -2.0637 -1.6937 -1.5277 1.1259 1.1338 1.4991 1.5018 2.2340 2.2442 2.3923 2.3945 2.8903 2.8946 3.1062 3.1240 8.3723 8.4609 8.8005 8.8259 10.0643 10.0985 11.7905 11.8081 k = 0.3533-0.0147-0.3680 ( 3651 PWs) bands (ev): -20.6220 -20.6220 -18.8146 -18.8141 -14.5157 -14.5037 -14.4101 -14.3982 -7.9847 -7.9802 -5.3762 -5.3265 -4.5875 -4.5001 -4.4586 -4.4246 -2.9531 -2.8847 -2.1816 -2.0315 -1.6833 -1.5181 1.1214 1.1292 1.4873 1.4898 2.2520 2.2619 2.3926 2.3948 2.8992 2.9035 3.1115 3.1288 8.3186 8.4027 8.7382 8.7620 10.0605 10.0919 11.8368 11.8546 k = 0.3631-0.0151-0.3782 ( 3645 PWs) bands (ev): -20.6215 -20.6215 -18.8116 -18.8111 -14.5194 -14.5078 -14.4121 -14.4006 -8.0000 -7.9957 -5.3759 -5.3286 -4.5864 -4.5043 -4.4574 -4.4243 -2.9491 -2.8858 -2.1497 -1.9998 -1.6753 -1.5111 1.1187 1.1264 1.4759 1.4780 2.2705 2.2801 2.3929 2.3952 2.9084 2.9127 3.1157 3.1323 8.2670 8.3466 8.6777 8.7001 10.0563 10.0850 11.8799 11.8975 k = 0.3729-0.0155-0.3884 ( 3653 PWs) bands (ev): -20.6210 -20.6210 -18.8087 -18.8082 -14.5228 -14.5118 -14.4140 -14.4031 -8.0144 -8.0103 -5.3756 -5.3308 -4.5852 -4.5086 -4.4562 -4.4241 -2.9452 -2.8869 -2.1182 -1.9685 -1.6698 -1.5066 1.1178 1.1253 1.4647 1.4665 2.2895 2.2984 2.3932 2.3959 2.9180 2.9223 3.1187 3.1347 8.2178 8.2928 8.6196 8.6406 10.0519 10.0781 11.9194 11.9367 k = 0.3827-0.0159-0.3986 ( 3641 PWs) bands (ev): -20.6206 -20.6206 -18.8059 -18.8054 -14.5259 -14.5155 -14.4158 -14.4054 -8.0278 -8.0240 -5.3751 -5.3331 -4.5839 -4.5129 -4.4548 -4.4241 -2.9412 -2.8878 -2.0873 -1.9379 -1.6665 -1.5045 1.1184 1.1258 1.4539 1.4554 2.3084 2.3164 2.3936 2.3972 2.9277 2.9321 3.1204 3.1357 8.1714 8.2415 8.5642 8.5838 10.0474 10.0711 11.9551 11.9718 k = 0.3925-0.0163-0.4088 ( 3642 PWs) bands (ev): -20.6202 -20.6202 -18.8033 -18.8028 -14.5288 -14.5190 -14.4175 -14.4077 -8.0403 -8.0368 -5.3746 -5.3354 -4.5825 -4.5172 -4.4534 -4.4243 -2.9373 -2.8887 -2.0571 -1.9079 -1.6656 -1.5047 1.1202 1.1274 1.4435 1.4447 2.3266 2.3335 2.3946 2.3997 2.9377 2.9422 3.1208 3.1354 8.1278 8.1930 8.5118 8.5301 10.0428 10.0642 11.9870 12.0029 k = 0.4023-0.0167-0.4191 ( 3646 PWs) bands (ev): -20.6199 -20.6199 -18.8008 -18.8004 -14.5314 -14.5223 -14.4190 -14.4099 -8.0519 -8.0486 -5.3740 -5.3378 -4.5810 -4.5215 -4.4520 -4.4247 -2.9334 -2.8896 -2.0275 -1.8787 -1.6667 -1.5072 1.1232 1.1301 1.4336 1.4345 2.3427 2.3486 2.3969 2.4046 2.9478 2.9524 3.1199 3.1337 8.0875 8.1476 8.4628 8.4797 10.0383 10.0575 12.0148 12.0297 k = 0.4121-0.0171-0.4293 ( 3650 PWs) bands (ev): -20.6196 -20.6196 -18.7985 -18.7981 -14.5337 -14.5254 -14.4203 -14.4119 -8.0624 -8.0594 -5.3732 -5.3402 -4.5794 -4.5257 -4.4506 -4.4253 -2.9296 -2.8904 -1.9988 -1.8503 -1.6699 -1.5117 1.1269 1.1336 1.4242 1.4248 2.3548 2.3607 2.4023 2.4126 2.9580 2.9628 3.1177 3.1307 8.0506 8.1054 8.4176 8.4331 10.0341 10.0511 12.0384 12.0521 k = 0.4219-0.0176-0.4395 ( 3650 PWs) bands (ev): -20.6193 -20.6193 -18.7964 -18.7961 -14.5357 -14.5282 -14.4215 -14.4139 -8.0718 -8.0691 -5.3723 -5.3426 -4.5777 -4.5299 -4.4491 -4.4261 -2.9259 -2.8913 -1.9709 -1.8229 -1.6748 -1.5182 1.1313 1.1375 1.4154 1.4157 2.3621 2.3682 2.4123 2.4240 2.9683 2.9733 3.1142 3.1264 8.0174 8.0667 8.3764 8.3905 10.0301 10.0451 12.0578 12.0701 k = 0.4318-0.0180-0.4497 ( 3654 PWs) bands (ev): -20.6191 -20.6191 -18.7946 -18.7943 -14.5375 -14.5307 -14.4225 -14.4157 -8.0801 -8.0778 -5.3714 -5.3450 -4.5758 -4.5339 -4.4477 -4.4270 -2.9224 -2.8922 -1.9438 -1.7968 -1.6813 -1.5266 1.1360 1.1418 1.4073 1.4073 2.3660 2.3717 2.4258 2.4373 2.9787 2.9839 3.1095 3.1208 7.9880 8.0316 8.3395 8.3520 10.0265 10.0395 12.0732 12.0839 k = 0.4416-0.0184-0.4599 ( 3650 PWs) bands (ev): -20.6189 -20.6189 -18.7929 -18.7926 -14.5389 -14.5330 -14.4233 -14.4174 -8.0874 -8.0853 -5.3702 -5.3474 -4.5738 -4.5379 -4.4461 -4.4281 -2.9189 -2.8932 -1.9178 -1.7724 -1.6887 -1.5368 1.1409 1.1461 1.3997 1.3999 2.3680 2.3728 2.4405 2.4510 2.9891 2.9944 3.1036 3.1141 7.9627 8.0004 8.3072 8.3181 10.0233 10.0344 12.0848 12.0939 k = 0.4514-0.0188-0.4702 ( 3646 PWs) bands (ev): -20.6187 -20.6187 -18.7915 -18.7913 -14.5400 -14.5351 -14.4239 -14.4190 -8.0935 -8.0918 -5.3690 -5.3498 -4.5716 -4.5417 -4.4446 -4.4293 -2.9157 -2.8943 -1.8927 -1.7514 -1.6954 -1.5486 1.1456 1.1502 1.3930 1.3933 2.3690 2.3729 2.4548 2.4638 2.9995 3.0051 3.0967 3.1063 7.9415 7.9732 8.2796 8.2889 10.0207 10.0298 12.0930 12.1005 k = 0.4612-0.0192-0.4804 ( 3650 PWs) bands (ev): -20.6186 -20.6186 -18.7903 -18.7901 -14.5408 -14.5368 -14.4243 -14.4203 -8.0985 -8.0971 -5.3676 -5.3522 -4.5693 -4.5454 -4.4430 -4.4307 -2.9126 -2.8956 -1.8688 -1.7393 -1.6958 -1.5619 1.1500 1.1538 1.3873 1.3877 2.3695 2.3726 2.4676 2.4750 3.0100 3.0157 3.0890 3.0977 7.9247 7.9502 8.2571 8.2646 10.0186 10.0258 12.0986 12.1044 k = 0.4710-0.0196-0.4906 ( 3642 PWs) bands (ev): -20.6185 -20.6185 -18.7894 -18.7892 -14.5413 -14.5383 -14.4245 -14.4215 -8.1024 -8.1013 -5.3660 -5.3545 -4.5668 -4.5489 -4.4414 -4.4321 -2.9097 -2.8970 -1.8459 -1.7422 -1.6837 -1.5767 1.1538 1.1567 1.3828 1.3832 2.3697 2.3720 2.4783 2.4841 3.0205 3.0263 3.0804 3.0885 7.9123 7.9315 8.2397 8.2454 10.0171 10.0225 12.1022 12.1064 k = 0.4808-0.0200-0.5008 ( 3638 PWs) bands (ev): -20.6184 -20.6184 -18.7887 -18.7886 -14.5415 -14.5395 -14.4245 -14.4225 -8.1050 -8.1044 -5.3643 -5.3567 -4.5642 -4.5523 -4.4398 -4.4336 -2.9070 -2.8987 -1.8243 -1.7539 -1.6653 -1.5928 1.1568 1.1588 1.3796 1.3798 2.3700 2.3715 2.4866 2.4904 3.0309 3.0368 3.0713 3.0787 7.9044 7.9171 8.2275 8.2313 10.0163 10.0199 12.1044 12.1072 k = 0.5192 0.4596-0.0400 ( 3638 PWs) bands (ev): -20.6184 -20.6184 -18.7887 -18.7886 -14.5415 -14.5395 -14.4245 -14.4225 -8.1050 -8.1044 -5.3643 -5.3567 -4.5642 -4.5523 -4.4398 -4.4336 -2.9070 -2.8987 -1.8243 -1.7539 -1.6653 -1.5928 1.1568 1.1588 1.3796 1.3798 2.3700 2.3715 2.4866 2.4905 3.0309 3.0368 3.0713 3.0787 7.9044 7.9171 8.2275 8.2313 10.0163 10.0199 12.1044 12.1072 k = 0.5096 0.4696-0.0400 ( 3640 PWs) bands (ev): -20.6184 -20.6184 -18.7883 -18.7883 -14.5414 -14.5404 -14.4243 -14.4233 -8.1065 -8.1062 -5.3626 -5.3587 -4.5615 -4.5555 -4.4382 -4.4351 -2.9046 -2.9005 -1.8044 -1.7688 -1.6463 -1.6097 1.1589 1.1599 1.3776 1.3778 2.3702 2.3709 2.4919 2.4939 3.0409 3.0467 3.0624 3.0689 7.9010 7.9074 8.2208 8.2227 10.0162 10.0180 12.1058 12.1071 k = 0.5000 0.4796-0.0400 ( 3638 PWs) bands (ev): -20.6184 -20.6184 -18.7881 -18.7881 -14.5411 -14.5411 -14.4239 -14.4239 -8.1069 -8.1069 -5.3607 -5.3607 -4.5586 -4.5586 -4.4367 -4.4367 -2.9024 -2.9024 -1.7858 -1.7858 -1.6276 -1.6276 1.1599 1.1599 1.3770 1.3770 2.3705 2.3705 2.4944 2.4944 3.0498 3.0498 3.0598 3.0598 7.9021 7.9021 8.2192 8.2192 10.0167 10.0167 12.1066 12.1066 k = 0.5000 0.4796-0.0400 ( 3638 PWs) bands (ev): -20.6184 -20.6184 -18.7881 -18.7881 -14.5411 -14.5411 -14.4239 -14.4239 -8.1069 -8.1069 -5.3607 -5.3607 -4.5586 -4.5586 -4.4367 -4.4367 -2.9024 -2.9024 -1.7858 -1.7858 -1.6276 -1.6276 1.1599 1.1599 1.3770 1.3770 2.3705 2.3705 2.4944 2.4944 3.0498 3.0498 3.0598 3.0598 7.9021 7.9021 8.2192 8.2192 10.0167 10.0167 12.1066 12.1066 k = 0.5006 0.4802-0.0260 ( 3644 PWs) bands (ev): -20.6184 -20.6184 -18.7881 -18.7880 -14.5411 -14.5410 -14.4241 -14.4240 -8.1080 -8.1075 -5.3620 -5.3598 -4.5588 -4.5588 -4.4387 -4.4356 -2.9026 -2.8982 -1.7880 -1.7832 -1.6281 -1.6265 1.1599 1.1600 1.3767 1.3768 2.3707 2.3711 2.4947 2.4949 3.0497 3.0513 3.0599 3.0602 7.9010 7.9015 8.2179 8.2189 10.0111 10.0122 12.1083 12.1103 k = 0.5012 0.4807-0.0120 ( 3644 PWs) bands (ev): -20.6183 -20.6183 -18.7877 -18.7877 -14.5411 -14.5410 -14.4247 -14.4244 -8.1108 -8.1097 -5.3638 -5.3594 -4.5595 -4.5594 -4.4415 -4.4355 -2.8987 -2.8898 -1.7897 -1.7801 -1.6280 -1.6248 1.1601 1.1603 1.3758 1.3759 2.3715 2.3723 2.4959 2.4964 3.0508 3.0538 3.0608 3.0612 7.8982 7.8993 8.2150 8.2171 9.9954 9.9976 12.1152 12.1191 k = 0.5017 0.4813 0.0019 ( 3648 PWs) bands (ev): -20.6182 -20.6182 -18.7872 -18.7871 -14.5411 -14.5409 -14.4256 -14.4252 -8.1152 -8.1136 -5.3660 -5.3594 -4.5605 -4.5604 -4.4453 -4.4363 -2.8909 -2.8775 -1.7910 -1.7766 -1.6274 -1.6226 1.1604 1.1607 1.3742 1.3745 2.3731 2.3742 2.4979 2.4986 3.0531 3.0571 3.0627 3.0627 7.8939 7.8956 8.2106 8.2137 9.9700 9.9732 12.1272 12.1329 k = 0.5023 0.4819 0.0159 ( 3642 PWs) bands (ev): -20.6181 -20.6181 -18.7864 -18.7863 -14.5410 -14.5407 -14.4268 -14.4262 -8.1212 -8.1191 -5.3686 -5.3599 -4.5620 -4.5619 -4.4499 -4.4381 -2.8790 -2.8612 -1.7917 -1.7728 -1.6263 -1.6197 1.1609 1.1612 1.3722 1.3725 2.3754 2.3769 2.5008 2.5017 3.0566 3.0601 3.0650 3.0667 7.8881 7.8903 8.2046 8.2089 9.9354 9.9395 12.1438 12.1511 k = 0.5029 0.4824 0.0299 ( 3647 PWs) bands (ev): -20.6180 -20.6180 -18.7854 -18.7852 -14.5409 -14.5406 -14.4284 -14.4276 -8.1287 -8.1261 -5.3716 -5.3609 -4.5638 -4.5638 -4.4553 -4.4407 -2.8634 -2.8410 -1.7920 -1.7687 -1.6246 -1.6162 1.1615 1.1619 1.3696 1.3700 2.3784 2.3802 2.5045 2.5056 3.0608 3.0626 3.0683 3.0729 7.8806 7.8834 8.1971 8.2025 9.8924 9.8971 12.1646 12.1734 k = 0.5035 0.4830 0.0438 ( 3647 PWs) bands (ev): -20.6179 -20.6179 -18.7842 -18.7840 -14.5408 -14.5404 -14.4302 -14.4293 -8.1376 -8.1346 -5.3749 -5.3622 -4.5662 -4.5661 -4.4615 -4.4442 -2.8441 -2.8172 -1.7919 -1.7643 -1.6225 -1.6121 1.1623 1.1627 1.3665 1.3669 2.3822 2.3842 2.5088 2.5102 3.0650 3.0651 3.0732 3.0807 7.8717 7.8751 8.1881 8.1947 9.8415 9.8467 12.1891 12.1990 k = 0.5041 0.4835 0.0578 ( 3644 PWs) bands (ev): -20.6177 -20.6177 -18.7828 -18.7826 -14.5407 -14.5402 -14.4323 -14.4313 -8.1479 -8.1444 -5.3787 -5.3641 -4.5689 -4.5687 -4.4683 -4.4486 -2.8212 -2.7898 -1.7914 -1.7596 -1.6199 -1.6073 1.1633 1.1637 1.3629 1.3634 2.3867 2.3890 2.5139 2.5155 3.0679 3.0690 3.0800 3.0898 7.8614 7.8654 8.1776 8.1855 9.7837 9.7890 12.2167 12.2276 k = 0.5047 0.4841 0.0718 ( 3642 PWs) bands (ev): -20.6175 -20.6175 -18.7812 -18.7809 -14.5405 -14.5400 -14.4346 -14.4335 -8.1594 -8.1554 -5.3827 -5.3663 -4.5721 -4.5716 -4.4757 -4.4538 -2.7951 -2.7590 -1.7905 -1.7549 -1.6169 -1.6020 1.1644 1.1648 1.3589 1.3595 2.3920 2.3944 2.5196 2.5214 3.0711 3.0730 3.0884 3.1000 7.8498 7.8544 8.1657 8.1748 9.7198 9.7250 12.2469 12.2584 k = 0.5052 0.4847 0.0857 ( 3642 PWs) bands (ev): -20.6173 -20.6173 -18.7794 -18.7791 -14.5404 -14.5398 -14.4372 -14.4360 -8.1719 -8.1676 -5.3870 -5.3690 -4.5756 -4.5749 -4.4836 -4.4597 -2.7658 -2.7250 -1.7892 -1.7500 -1.6135 -1.5961 1.1657 1.1660 1.3545 1.3551 2.3980 2.4006 2.5258 2.5278 3.0747 3.0771 3.0980 3.1111 7.8368 7.8421 8.1523 8.1628 9.6505 9.6554 12.2793 12.2912 k = 0.5058 0.4852 0.0997 ( 3636 PWs) bands (ev): -20.6170 -20.6170 -18.7775 -18.7772 -14.5402 -14.5396 -14.4400 -14.4387 -8.1855 -8.1808 -5.3916 -5.3720 -4.5796 -4.5785 -4.4920 -4.4663 -2.7337 -2.6882 -1.7876 -1.7451 -1.6098 -1.5897 1.1672 1.1675 1.3498 1.3505 2.4047 2.4074 2.5325 2.5348 3.0787 3.0815 3.1087 3.1232 7.8227 7.8287 8.1375 8.1495 9.5766 9.5810 12.3135 12.3255 k = 0.5064 0.4858 0.1137 ( 3635 PWs) bands (ev): -20.6168 -20.6168 -18.7754 -18.7750 -14.5401 -14.5394 -14.4430 -14.4416 -8.1998 -8.1949 -5.3965 -5.3754 -4.5839 -4.5824 -4.5007 -4.4736 -2.6990 -2.6486 -1.7858 -1.7401 -1.6057 -1.5828 1.1688 1.1690 1.3448 1.3455 2.4122 2.4150 2.5397 2.5420 3.0831 3.0863 3.1204 3.1360 7.8075 7.8142 8.1214 8.1348 9.4991 9.5026 12.3492 12.3611 k = 0.5070 0.4863 0.1276 ( 3633 PWs) bands (ev): -20.6165 -20.6165 -18.7732 -18.7728 -14.5400 -14.5392 -14.4462 -14.4447 -8.2149 -8.2097 -5.4015 -5.3792 -4.5886 -4.5866 -4.5096 -4.4815 -2.6620 -2.6067 -1.7838 -1.7351 -1.6014 -1.5755 1.1706 1.1707 1.3395 1.3403 2.4205 2.4233 2.5471 2.5496 3.0879 3.0914 3.1328 3.1495 7.7914 7.7988 8.1039 8.1190 9.4186 9.4210 12.3861 12.3978 k = 0.5076 0.4869 0.1416 ( 3630 PWs) bands (ev): -20.6162 -20.6162 -18.7708 -18.7704 -14.5399 -14.5390 -14.4494 -14.4480 -8.2305 -8.2250 -5.4067 -5.3833 -4.5936 -4.5909 -4.5188 -4.4898 -2.6230 -2.5626 -1.7816 -1.7301 -1.5968 -1.5679 1.1726 1.1727 1.3341 1.3349 2.4294 2.4323 2.5547 2.5575 3.0930 3.0968 3.1458 3.1635 7.7744 7.7826 8.0851 8.1018 9.3359 9.3369 12.4241 12.4353 k = 0.5081 0.4874 0.1555 ( 3625 PWs) bands (ev): -20.6159 -20.6159 -18.7683 -18.7679 -14.5398 -14.5388 -14.4528 -14.4514 -8.2465 -8.2409 -5.4120 -5.3877 -4.5989 -4.5955 -4.5280 -4.4986 -2.5823 -2.5167 -1.7794 -1.7252 -1.5921 -1.5601 1.1746 1.1749 1.3286 1.3293 2.4391 2.4419 2.5626 2.5654 3.0986 3.1026 3.1595 3.1779 7.7566 7.7657 8.0650 8.0835 9.2512 9.2517 12.4629 12.4735 k = 0.5087 0.4880 0.1695 ( 3625 PWs) bands (ev): -20.6156 -20.6156 -18.7658 -18.7654 -14.5397 -14.5387 -14.4563 -14.4548 -8.2628 -8.2570 -5.4174 -5.3923 -4.6045 -4.6002 -4.5373 -4.5077 -2.5401 -2.4693 -1.7770 -1.7202 -1.5874 -1.5521 1.1768 1.1773 1.3230 1.3237 2.4494 2.4522 2.5705 2.5735 3.1044 3.1086 3.1735 3.1927 7.7382 7.7483 8.0437 8.0640 9.1644 9.1669 12.5024 12.5122 k = 0.5093 0.4886 0.1835 ( 3625 PWs) bands (ev): -20.6153 -20.6153 -18.7632 -18.7628 -14.5397 -14.5386 -14.4597 -14.4583 -8.2792 -8.2733 -5.4229 -5.3972 -4.6103 -4.6050 -4.5464 -4.5171 -2.4969 -2.4207 -1.7746 -1.7154 -1.5825 -1.5441 1.1791 1.1799 1.3173 1.3180 2.4603 2.4630 2.5784 2.5815 3.1105 3.1149 3.1878 3.2076 7.7193 7.7304 8.0211 8.0432 9.0775 9.0820 12.5423 12.5513 k = 0.5099 0.4891 0.1974 ( 3625 PWs) bands (ev): -20.6149 -20.6149 -18.7606 -18.7601 -14.5398 -14.5386 -14.4632 -14.4618 -8.2956 -8.2897 -5.4283 -5.4022 -4.6163 -4.6100 -4.5554 -4.5267 -2.4529 -2.3712 -1.7722 -1.7105 -1.5778 -1.5361 1.1816 1.1827 1.3117 1.3123 2.4718 2.4745 2.5863 2.5895 3.1169 3.1214 3.2022 3.2226 7.7000 7.7121 7.9973 8.0213 8.9910 8.9979 12.5825 12.5906 k = 0.5105 0.4897 0.2114 ( 3625 PWs) bands (ev): -20.6146 -20.6146 -18.7579 -18.7574 -14.5399 -14.5386 -14.4666 -14.4653 -8.3119 -8.3060 -5.4337 -5.4074 -4.6225 -4.6149 -4.5642 -4.5365 -2.4085 -2.3212 -1.7699 -1.7057 -1.5731 -1.5283 1.1842 1.1857 1.3062 1.3067 2.4838 2.4864 2.5940 2.5973 3.1235 3.1281 3.2167 3.2374 7.6804 7.6936 7.9724 7.9980 8.9058 8.9152 12.6227 12.6299 k = 0.5110 0.4902 0.2254 ( 3620 PWs) bands (ev): -20.6143 -20.6143 -18.7552 -18.7548 -14.5401 -14.5388 -14.4699 -14.4687 -8.3280 -8.3221 -5.4390 -5.4127 -4.6287 -4.6199 -4.5727 -4.5463 -2.3640 -2.2709 -1.7676 -1.7009 -1.5687 -1.5209 1.1870 1.1888 1.3008 1.3012 2.4962 2.4988 2.6016 2.6049 3.1303 3.1349 3.2312 3.2521 7.6605 7.6751 7.9463 7.9735 8.8227 8.8347 12.6628 12.6690 k = 0.5116 0.4908 0.2393 ( 3620 PWs) bands (ev): -20.6140 -20.6140 -18.7526 -18.7521 -14.5404 -14.5389 -14.4732 -14.4720 -8.3437 -8.3378 -5.4442 -5.4181 -4.6349 -4.6249 -4.5809 -4.5560 -2.3197 -2.2207 -1.7655 -1.6961 -1.5645 -1.5138 1.1899 1.1921 1.2956 1.2959 2.5090 2.5116 2.6089 2.6122 3.1373 3.1419 3.2454 3.2665 7.6406 7.6566 7.9190 7.9476 8.7423 8.7570 12.7024 12.7076 k = 0.5122 0.4913 0.2533 ( 3616 PWs) bands (ev): -20.6137 -20.6136 -18.7499 -18.7495 -14.5407 -14.5392 -14.4762 -14.4752 -8.3589 -8.3532 -5.4492 -5.4235 -4.6411 -4.6298 -4.5887 -4.5657 -2.2759 -2.1710 -1.7635 -1.6913 -1.5607 -1.5074 1.1929 1.1955 1.2906 1.2908 2.5221 2.5246 2.6160 2.6192 3.1443 3.1488 3.2593 3.2804 7.6207 7.6382 7.8907 7.9203 8.6655 8.6828 12.7413 12.7455 k = 0.5128 0.4919 0.2673 ( 3620 PWs) bands (ev): -20.6133 -20.6133 -18.7474 -18.7470 -14.5412 -14.5396 -14.4791 -14.4782 -8.3736 -8.3680 -5.4540 -5.4288 -4.6472 -4.6346 -4.5962 -4.5752 -2.2330 -2.1220 -1.7616 -1.6865 -1.5573 -1.5016 1.1960 1.1989 1.2858 1.2859 2.5353 2.5378 2.6227 2.6259 3.1512 3.1557 3.2728 3.2937 7.6008 7.6200 7.8615 7.8915 8.5930 8.6128 12.7792 12.7824 k = 0.5134 0.4925 0.2812 ( 3623 PWs) bands (ev): -20.6131 -20.6131 -18.7449 -18.7445 -14.5417 -14.5401 -14.4818 -14.4810 -8.3876 -8.3822 -5.4586 -5.4341 -4.6530 -4.6393 -4.6032 -4.5844 -2.1912 -2.0742 -1.7599 -1.6816 -1.5545 -1.4967 1.1991 1.2023 1.2814 1.2814 2.5487 2.5511 2.6291 2.6322 3.1582 3.1626 3.2857 3.3064 7.5811 7.6021 7.8317 7.8614 8.5255 8.5473 12.8158 12.8181 k = 0.5140 0.4930 0.2952 ( 3622 PWs) bands (ev): -20.6128 -20.6128 -18.7425 -18.7421 -14.5424 -14.5407 -14.4842 -14.4836 -8.4008 -8.3957 -5.4628 -5.4393 -4.6586 -4.6438 -4.6098 -4.5934 -2.1507 -2.0277 -1.7584 -1.6767 -1.5523 -1.4927 1.2022 1.2058 1.2772 1.2774 2.5619 2.5643 2.6351 2.6380 3.1650 3.1692 3.2980 3.3183 7.5615 7.5845 7.8015 7.8302 8.4635 8.4869 12.8508 12.8523 k = 0.5145 0.4936 0.3092 ( 3622 PWs) bands (ev): -20.6125 -20.6125 -18.7403 -18.7399 -14.5431 -14.5414 -14.4864 -14.4859 -8.4133 -8.4084 -5.4668 -5.4444 -4.6638 -4.6481 -4.6160 -4.6019 -2.1120 -1.9830 -1.7570 -1.6716 -1.5507 -1.4899 1.2052 1.2091 1.2734 1.2738 2.5750 2.5774 2.6406 2.6435 3.1717 3.1757 3.3096 3.3292 7.5423 7.5673 7.7713 7.7980 8.4075 8.4319 12.8839 12.8848 k = 0.5151 0.4941 0.3231 ( 3618 PWs) bands (ev): -20.6123 -20.6122 -18.7381 -18.7378 -14.5438 -14.5421 -14.4884 -14.4880 -8.4248 -8.4202 -5.4704 -5.4492 -4.6685 -4.6523 -4.6218 -4.6099 -2.0751 -1.9405 -1.7555 -1.6665 -1.5499 -1.4882 1.2081 1.2122 1.2702 1.2706 2.5878 2.5900 2.6458 2.6485 3.1780 3.1819 3.3203 3.3392 7.5235 7.5505 7.7418 7.7657 8.3576 8.3823 12.9148 12.9151 k = 0.5157 0.4947 0.3371 ( 3620 PWs) bands (ev): -20.6120 -20.6120 -18.7362 -18.7358 -14.5446 -14.5429 -14.4901 -14.4898 -8.4354 -8.4312 -5.4736 -5.4538 -4.6728 -4.6562 -4.6270 -4.6174 -2.0404 -1.9007 -1.7538 -1.6612 -1.5500 -1.4880 1.2109 1.2150 1.2674 1.2680 2.6000 2.6022 2.6505 2.6530 3.1841 3.1877 3.3302 3.3481 7.5051 7.5340 7.7135 7.7337 8.3138 8.3381 12.9432 12.9433 k = 0.5163 0.4952 0.3511 ( 3620 PWs) bands (ev): -20.6118 -20.6118 -18.7344 -18.7341 -14.5453 -14.5438 -14.4916 -14.4914 -8.4450 -8.4411 -5.4765 -5.4582 -4.6765 -4.6599 -4.6319 -4.6243 -2.0079 -1.8645 -1.7511 -1.6558 -1.5508 -1.4893 1.2134 1.2175 1.2653 1.2659 2.6116 2.6137 2.6548 2.6571 3.1898 3.1931 3.3390 3.3559 7.4873 7.5177 7.6870 7.7030 8.2761 8.2994 12.9686 12.9689 k = 0.5169 0.4958 0.3650 ( 3621 PWs) bands (ev): -20.6116 -20.6116 -18.7327 -18.7325 -14.5461 -14.5446 -14.4928 -14.4927 -8.4536 -8.4500 -5.4789 -5.4622 -4.6797 -4.6634 -4.6362 -4.6305 -1.9779 -1.8337 -1.7461 -1.6502 -1.5526 -1.4922 1.2156 1.2196 1.2638 1.2644 2.6224 2.6243 2.6587 2.6608 3.1950 3.1980 3.3469 3.3624 7.4705 7.5018 7.6629 7.6747 8.2441 8.2657 12.9912 12.9916 k = 0.5174 0.4964 0.3790 ( 3618 PWs) bands (ev): -20.6115 -20.6115 -18.7313 -18.7311 -14.5467 -14.5454 -14.4939 -14.4938 -8.4610 -8.4578 -5.4808 -5.4660 -4.6822 -4.6666 -4.6401 -4.6360 -1.9505 -1.8109 -1.7362 -1.6444 -1.5554 -1.4969 1.2175 1.2212 1.2628 1.2634 2.6321 2.6338 2.6622 2.6640 3.1997 3.2023 3.3536 3.3677 7.4550 7.4861 7.6416 7.6495 8.2174 8.2370 13.0109 13.0112 k = 0.5180 0.4969 0.3930 ( 3611 PWs) bands (ev): -20.6113 -20.6113 -18.7301 -18.7299 -14.5473 -14.5461 -14.4947 -14.4946 -8.4673 -8.4645 -5.4823 -5.4693 -4.6840 -4.6696 -4.6434 -4.6408 -1.9256 -1.7985 -1.7194 -1.6385 -1.5590 -1.5035 1.2191 1.2225 1.2625 1.2629 2.6407 2.6421 2.6654 2.6669 3.2038 3.2061 3.3592 3.3717 7.4413 7.4711 7.6236 7.6283 8.1957 8.2129 13.0275 13.0277 k = 0.5186 0.4975 0.4069 ( 3621 PWs) bands (ev): -20.6112 -20.6112 -18.7291 -18.7289 -14.5478 -14.5468 -14.4953 -14.4953 -8.4724 -8.4701 -5.4833 -5.4723 -4.6852 -4.6723 -4.6463 -4.6447 -1.9035 -1.7943 -1.6979 -1.6324 -1.5636 -1.5121 1.2205 1.2233 1.2626 1.2628 2.6478 2.6489 2.6683 2.6694 3.2073 3.2093 3.3636 3.3743 7.4299 7.4570 7.6089 7.6112 8.1785 8.1932 13.0410 13.0411 k = 0.5192 0.4980 0.4209 ( 3628 PWs) bands (ev): -20.6111 -20.6111 -18.7284 -18.7282 -14.5482 -14.5473 -14.4957 -14.4957 -8.4764 -8.4744 -5.4839 -5.4749 -4.6857 -4.6747 -4.6487 -4.6478 -1.8841 -1.7952 -1.6752 -1.6263 -1.5691 -1.5228 1.2216 1.2240 1.2630 1.2631 2.6534 2.6541 2.6709 2.6716 3.2102 3.2118 3.3668 3.3757 7.4213 7.4446 7.5976 7.5985 8.1657 8.1777 13.0514 13.0516 k = 0.5192 0.4980 0.4209 ( 3628 PWs) bands (ev): -20.6111 -20.6111 -18.7284 -18.7282 -14.5482 -14.5473 -14.4957 -14.4957 -8.4764 -8.4744 -5.4839 -5.4749 -4.6857 -4.6747 -4.6487 -4.6478 -1.8841 -1.7952 -1.6752 -1.6263 -1.5691 -1.5228 1.2216 1.2240 1.2630 1.2631 2.6534 2.6541 2.6709 2.6716 3.2102 3.2118 3.3668 3.3757 7.4213 7.4446 7.5976 7.5985 8.1657 8.1777 13.0514 13.0516 k = 0.5144 0.4934 0.4309 ( 3630 PWs) bands (ev): -20.6111 -20.6111 -18.7278 -18.7277 -14.5484 -14.5478 -14.4961 -14.4961 -8.4795 -8.4780 -5.4840 -5.4772 -4.6856 -4.6770 -4.6506 -4.6503 -1.8660 -1.7992 -1.6522 -1.6184 -1.5749 -1.5371 1.2226 1.2244 1.2635 1.2636 2.6576 2.6580 2.6735 2.6738 3.2126 3.2138 3.3694 3.3761 7.4150 7.4329 7.5886 7.5889 8.1559 8.1649 13.0597 13.0600 k = 0.5096 0.4888 0.4409 ( 3631 PWs) bands (ev): -20.6110 -20.6110 -18.7273 -18.7273 -14.5485 -14.5481 -14.4963 -14.4963 -8.4816 -8.4807 -5.4838 -5.4792 -4.6851 -4.6792 -4.6521 -4.6520 -1.8499 -1.8053 -1.6304 -1.6109 -1.5809 -1.5527 1.2233 1.2245 1.2640 1.2640 2.6604 2.6606 2.6756 2.6757 3.2144 3.2152 3.3716 3.3761 7.4115 7.4235 7.5820 7.5821 8.1494 8.1554 13.0656 13.0658 k = 0.5048 0.4842 0.4509 ( 3633 PWs) bands (ev): -20.6110 -20.6110 -18.7271 -18.7270 -14.5486 -14.5484 -14.4965 -14.4965 -8.4828 -8.4823 -5.4832 -5.4809 -4.6841 -4.6811 -4.6530 -4.6530 -1.8358 -1.8134 -1.6104 -1.6038 -1.5865 -1.5692 1.2239 1.2244 1.2643 1.2643 2.6619 2.6620 2.6770 2.6770 3.2155 3.2159 3.3733 3.3756 7.4105 7.4166 7.5781 7.5781 8.1461 8.1491 13.0691 13.0692 k = 0.5000 0.4796 0.4609 ( 3636 PWs) bands (ev): -20.6110 -20.6110 -18.7270 -18.7270 -14.5485 -14.5485 -14.4965 -14.4965 -8.4831 -8.4831 -5.4822 -5.4822 -4.6828 -4.6828 -4.6533 -4.6533 -1.8236 -1.8236 -1.5993 -1.5993 -1.5850 -1.5850 1.2242 1.2242 1.2644 1.2644 2.6624 2.6624 2.6775 2.6775 3.2160 3.2160 3.3747 3.3747 7.4122 7.4122 7.5767 7.5767 8.1460 8.1460 13.0702 13.0702 k = 0.5000-0.0208-0.0200 ( 3654 PWs) bands (ev): -20.6281 -20.6281 -18.8527 -18.8527 -14.4912 -14.4912 -14.3434 -14.3434 -7.7711 -7.7711 -5.3336 -5.3336 -4.5281 -4.5281 -4.4320 -4.4320 -2.9246 -2.9246 -2.7412 -2.7412 -1.5698 -1.5698 1.4624 1.4624 1.5906 1.5906 2.2288 2.2288 2.2669 2.2669 2.7929 2.7929 2.8605 2.8605 8.4103 8.4103 10.0129 10.0129 10.1889 10.1889 11.4018 11.4018 k = 0.5008-0.0106-0.0102 ( 3656 PWs) bands (ev): -20.6281 -20.6281 -18.8526 -18.8526 -14.4914 -14.4912 -14.3436 -14.3436 -7.7721 -7.7720 -5.3349 -5.3325 -4.5296 -4.5267 -4.4321 -4.4320 -2.9253 -2.9216 -2.7402 -2.7401 -1.5719 -1.5683 1.4619 1.4620 1.5899 1.5900 2.2288 2.2289 2.2674 2.2676 2.7934 2.7936 2.8606 2.8614 8.4090 8.4100 10.0092 10.0113 10.1863 10.1863 11.4030 11.4042 k = 0.5016-0.0004-0.0004 ( 3644 PWs) bands (ev): -20.6280 -20.6280 -18.8522 -18.8522 -14.4916 -14.4913 -14.3442 -14.3441 -7.7748 -7.7747 -5.3363 -5.3314 -4.5312 -4.5254 -4.4324 -4.4322 -2.9237 -2.9163 -2.7370 -2.7367 -1.5744 -1.5671 1.4606 1.4608 1.5879 1.5881 2.2290 2.2292 2.2690 2.2695 2.7950 2.7955 2.8617 2.8632 8.4061 8.4080 10.0005 10.0047 10.1784 10.1784 11.4078 11.4104 k = 0.5024 0.0098 0.0094 ( 3640 PWs) bands (ev): -20.6279 -20.6279 -18.8516 -18.8515 -14.4920 -14.4914 -14.3451 -14.3450 -7.7793 -7.7791 -5.3377 -5.3306 -4.5327 -4.5242 -4.4329 -4.4325 -2.9199 -2.9088 -2.7317 -2.7313 -1.5774 -1.5664 1.4585 1.4587 1.5846 1.5849 2.2293 2.2296 2.2717 2.2725 2.7978 2.7985 2.8638 2.8661 8.4016 8.4045 9.9867 9.9927 10.1653 10.1654 11.4164 11.4201 k = 0.5033 0.0200 0.0192 ( 3640 PWs) bands (ev): -20.6278 -20.6278 -18.8507 -18.8506 -14.4925 -14.4918 -14.3464 -14.3463 -7.7856 -7.7853 -5.3392 -5.3299 -4.5342 -4.5233 -4.4335 -4.4329 -2.9138 -2.8990 -2.7242 -2.7237 -1.5808 -1.5661 1.4555 1.4559 1.5801 1.5805 2.2298 2.2302 2.2755 2.2765 2.8017 2.8027 2.8668 2.8698 8.3955 8.3994 9.9678 9.9755 10.1471 10.1474 11.4285 11.4334 k = 0.5041 0.0302 0.0290 ( 3642 PWs) bands (ev): -20.6276 -20.6276 -18.8496 -18.8495 -14.4930 -14.4922 -14.3480 -14.3479 -7.7936 -7.7932 -5.3407 -5.3294 -4.5357 -4.5226 -4.4344 -4.4334 -2.9055 -2.8870 -2.7146 -2.7140 -1.5846 -1.5661 1.4518 1.4522 1.5744 1.5749 2.2305 2.2309 2.2803 2.2815 2.8067 2.8079 2.8707 2.8745 8.3878 8.3927 9.9439 9.9531 10.1240 10.1246 11.4442 11.4502 k = 0.5049 0.0404 0.0388 ( 3641 PWs) bands (ev): -20.6274 -20.6274 -18.8482 -18.8481 -14.4937 -14.4927 -14.3500 -14.3499 -7.8032 -7.8027 -5.3422 -5.3292 -4.5371 -4.5223 -4.4356 -4.4341 -2.8951 -2.8729 -2.7030 -2.7022 -1.5887 -1.5665 1.4473 1.4479 1.5677 1.5683 2.2314 2.2319 2.2861 2.2875 2.8127 2.8142 2.8756 2.8801 8.3786 8.3846 9.9151 9.9254 10.0962 10.0972 11.4634 11.4704 k = 0.5057 0.0506 0.0487 ( 3642 PWs) bands (ev): -20.6272 -20.6272 -18.8467 -18.8465 -14.4945 -14.4933 -14.3523 -14.3521 -7.8144 -7.8138 -5.3438 -5.3292 -4.5385 -4.5222 -4.4369 -4.4350 -2.8826 -2.8567 -2.6893 -2.6884 -1.5932 -1.5671 1.4421 1.4428 1.5600 1.5607 2.2327 2.2332 2.2928 2.2944 2.8198 2.8214 2.8813 2.8865 8.3679 8.3750 9.8815 9.8925 10.0639 10.0655 11.4859 11.4939 k = 0.5065 0.0608 0.0585 ( 3640 PWs) bands (ev): -20.6269 -20.6269 -18.8448 -18.8446 -14.4954 -14.4941 -14.3550 -14.3548 -7.8272 -7.8264 -5.3454 -5.3295 -4.5398 -4.5226 -4.4386 -4.4360 -2.8681 -2.8386 -2.6737 -2.6727 -1.5979 -1.5679 1.4362 1.4371 1.5515 1.5522 2.2343 2.2348 2.3003 2.3021 2.8277 2.8296 2.8879 2.8938 8.3556 8.3639 9.8431 9.8545 10.0275 10.0298 11.5117 11.5205 k = 0.5073 0.0710 0.0683 ( 3642 PWs) bands (ev): -20.6266 -20.6266 -18.8428 -18.8425 -14.4964 -14.4949 -14.3579 -14.3577 -7.8413 -7.8404 -5.3470 -5.3302 -4.5410 -4.5233 -4.4405 -4.4372 -2.8517 -2.8185 -2.6561 -2.6550 -1.6028 -1.5688 1.4298 1.4308 1.5423 1.5430 2.2363 2.2368 2.3086 2.3106 2.8366 2.8386 2.8953 2.9019 8.3420 8.3515 9.8001 9.8116 9.9873 9.9904 11.5407 11.5502 k = 0.5082 0.0813 0.0781 ( 3640 PWs) bands (ev): -20.6263 -20.6263 -18.8405 -18.8403 -14.4975 -14.4958 -14.3611 -14.3609 -7.8567 -7.8557 -5.3487 -5.3311 -4.5423 -4.5244 -4.4427 -4.4387 -2.8335 -2.7966 -2.6367 -2.6355 -1.6078 -1.5697 1.4228 1.4240 1.5324 1.5332 2.2389 2.2393 2.3176 2.3197 2.8462 2.8485 2.9035 2.9107 8.3269 8.3377 9.7526 9.7638 9.9434 9.9475 11.5726 11.5828 k = 0.5090 0.0915 0.0879 ( 3639 PWs) bands (ev): -20.6259 -20.6259 -18.8380 -18.8378 -14.4986 -14.4968 -14.3646 -14.3644 -7.8734 -7.8722 -5.3504 -5.3325 -4.5435 -4.5259 -4.4451 -4.4405 -2.8135 -2.7730 -2.6156 -2.6143 -1.6129 -1.5706 1.4152 1.4166 1.5219 1.5228 2.2420 2.2424 2.3271 2.3294 2.8566 2.8590 2.9124 2.9201 8.3105 8.3227 9.7008 9.7115 9.8964 9.9013 11.6074 11.6182 k = 0.5098 0.1017 0.0977 ( 3644 PWs) bands (ev): -20.6255 -20.6255 -18.8354 -18.8351 -14.4998 -14.4979 -14.3684 -14.3681 -7.8912 -7.8897 -5.3522 -5.3342 -4.5448 -4.5278 -4.4479 -4.4426 -2.7920 -2.7477 -2.5927 -2.5915 -1.6179 -1.5714 1.4073 1.4088 1.5111 1.5120 2.2457 2.2460 2.3372 2.3397 2.8676 2.8702 2.9219 2.9303 8.2928 8.3065 9.6449 9.6548 9.8465 9.8523 11.6450 11.6563 k = 0.5106 0.1119 0.1075 ( 3646 PWs) bands (ev): -20.6251 -20.6251 -18.8325 -18.8322 -14.5011 -14.4990 -14.3725 -14.3721 -7.9100 -7.9083 -5.3541 -5.3362 -4.5462 -4.5301 -4.4510 -4.4451 -2.7690 -2.7209 -2.5682 -2.5670 -1.6228 -1.5720 1.3989 1.4007 1.4999 1.5008 2.2500 2.2503 2.3478 2.3504 2.8792 2.8819 2.9321 2.9411 8.2738 8.2891 9.5851 9.5942 9.7939 9.8005 11.6851 11.6968 k = 0.5114 0.1221 0.1173 ( 3648 PWs) bands (ev): -20.6247 -20.6247 -18.8295 -18.8291 -14.5025 -14.5002 -14.3767 -14.3764 -7.9296 -7.9278 -5.3560 -5.3387 -4.5477 -4.5327 -4.4544 -4.4480 -2.7445 -2.6927 -2.5423 -2.5412 -1.6274 -1.5723 1.3902 1.3923 1.4885 1.4894 2.2552 2.2554 2.3589 2.3616 2.8912 2.8941 2.9429 2.9524 8.2537 8.2707 9.5218 9.5299 9.7390 9.7462 11.7275 11.7397 k = 0.5122 0.1323 0.1271 ( 3657 PWs) bands (ev): -20.6242 -20.6242 -18.8263 -18.8259 -14.5039 -14.5015 -14.3812 -14.3808 -7.9501 -7.9480 -5.3581 -5.3415 -4.5493 -4.5357 -4.4581 -4.4514 -2.7189 -2.6632 -2.5150 -2.5141 -1.6318 -1.5723 1.3813 1.3836 1.4769 1.4779 2.2611 2.2612 2.3702 2.3731 2.9037 2.9067 2.9542 2.9643 8.2324 8.2511 9.4552 9.4622 9.6821 9.6897 11.7722 11.7847 k = 0.5131 0.1425 0.1369 ( 3657 PWs) bands (ev): -20.6237 -20.6237 -18.8230 -18.8226 -14.5053 -14.5028 -14.3858 -14.3854 -7.9712 -7.9689 -5.3603 -5.3447 -4.5511 -4.5391 -4.4621 -4.4553 -2.6921 -2.6325 -2.4864 -2.4857 -1.6358 -1.5718 1.3722 1.3747 1.4652 1.4662 2.2679 2.2679 2.3819 2.3849 2.9165 2.9197 2.9660 2.9766 8.2101 8.2307 9.3858 9.3917 9.6234 9.6313 11.8189 11.8317 k = 0.5139 0.1527 0.1467 ( 3647 PWs) bands (ev): -20.6232 -20.6232 -18.8195 -18.8191 -14.5068 -14.5042 -14.3906 -14.3902 -7.9928 -7.9903 -5.3626 -5.3483 -4.5531 -4.5427 -4.4664 -4.4596 -2.6643 -2.6006 -2.4566 -2.4564 -1.6393 -1.5709 1.3630 1.3657 1.4536 1.4546 2.2756 2.2756 2.3939 2.3970 2.9296 2.9328 2.9784 2.9895 8.1867 8.2093 9.3138 9.3186 9.5633 9.5711 11.8674 11.8805 k = 0.5147 0.1629 0.1565 ( 3637 PWs) bands (ev): -20.6227 -20.6227 -18.8158 -18.8154 -14.5083 -14.5056 -14.3956 -14.3951 -8.0149 -8.0122 -5.3651 -5.3522 -4.5554 -4.5467 -4.4710 -4.4645 -2.6356 -2.5678 -2.4261 -2.4258 -1.6423 -1.5694 1.3536 1.3566 1.4420 1.4430 2.2841 2.2842 2.4061 2.4093 2.9428 2.9462 2.9911 3.0028 8.1625 8.1871 9.2398 9.2435 9.5018 9.5095 11.9175 11.9309 k = 0.5155 0.1731 0.1663 ( 3631 PWs) bands (ev): -20.6222 -20.6222 -18.8121 -18.8117 -14.5099 -14.5071 -14.4006 -14.4001 -8.0374 -8.0344 -5.3678 -5.3564 -4.5579 -4.5509 -4.4759 -4.4698 -2.6061 -2.5341 -2.3951 -2.3941 -1.6447 -1.5674 1.3443 1.3476 1.4305 1.4315 2.2936 2.2937 2.4185 2.4218 2.9562 2.9597 3.0043 3.0164 8.1373 8.1642 9.1638 9.1664 9.4394 9.4466 11.9691 11.9828 k = 0.5163 0.1833 0.1761 ( 3631 PWs) bands (ev): -20.6217 -20.6217 -18.8083 -18.8079 -14.5114 -14.5086 -14.4058 -14.4053 -8.0600 -8.0568 -5.3706 -5.3610 -4.5607 -4.5554 -4.4812 -4.4757 -2.5760 -2.4996 -2.3636 -2.3616 -1.6465 -1.5649 1.3350 1.3385 1.4192 1.4202 2.3040 2.3042 2.4309 2.4344 2.9696 2.9732 3.0178 3.0305 8.1113 8.1405 9.0865 9.0880 9.3763 9.3827 12.0219 12.0358 k = 0.5171 0.1935 0.1859 ( 3631 PWs) bands (ev): -20.6211 -20.6211 -18.8045 -18.8040 -14.5130 -14.5101 -14.4110 -14.4104 -8.0828 -8.0793 -5.3736 -5.3659 -4.5638 -4.5601 -4.4867 -4.4821 -2.5454 -2.4645 -2.3315 -2.3284 -1.6476 -1.5617 1.3259 1.3296 1.4081 1.4090 2.3153 2.3156 2.4435 2.4470 2.9830 2.9867 3.0316 3.0448 8.0846 8.1161 9.0080 9.0086 9.3127 9.3182 12.0757 12.0898 k = 0.5180 0.2037 0.1957 ( 3625 PWs) bands (ev): -20.6206 -20.6206 -18.8005 -18.8001 -14.5146 -14.5116 -14.4162 -14.4157 -8.1056 -8.1019 -5.3768 -5.3711 -4.5671 -4.5651 -4.4926 -4.4890 -2.5144 -2.4288 -2.2992 -2.2946 -1.6481 -1.5580 1.3169 1.3208 1.3973 1.3981 2.3276 2.3278 2.4561 2.4597 2.9963 3.0001 3.0458 3.0595 8.0571 8.0910 8.9284 8.9289 9.2489 9.2532 12.1302 12.1446 k = 0.5188 0.2139 0.2055 ( 3627 PWs) bands (ev): -20.6200 -20.6200 -18.7965 -18.7961 -14.5162 -14.5132 -14.4214 -14.4209 -8.1283 -8.1244 -5.3802 -5.3765 -4.5708 -4.5702 -4.4987 -4.4963 -2.4831 -2.3927 -2.2668 -2.2604 -1.6478 -1.5538 1.3081 1.3123 1.3867 1.3875 2.3407 2.3410 2.4687 2.4724 3.0095 3.0134 3.0603 3.0745 8.0289 8.0655 8.8479 8.8494 9.1851 9.1881 12.1852 12.1998 k = 0.5196 0.2241 0.2153 ( 3625 PWs) bands (ev): -20.6195 -20.6195 -18.7925 -18.7920 -14.5179 -14.5148 -14.4267 -14.4261 -8.1508 -8.1468 -5.3838 -5.3821 -4.5756 -4.5747 -4.5051 -4.5040 -2.4516 -2.3564 -2.2343 -2.2258 -1.6468 -1.5491 1.2996 1.3040 1.3765 1.3773 2.3546 2.3549 2.4812 2.4850 3.0226 3.0265 3.0750 3.0898 8.0002 8.0393 8.7674 8.7699 9.1216 9.1231 12.2404 12.2553 k = 0.5204 0.2343 0.2252 ( 3629 PWs) bands (ev): -20.6189 -20.6189 -18.7885 -18.7880 -14.5195 -14.5163 -14.4319 -14.4313 -8.1731 -8.1690 -5.3879 -5.3875 -4.5811 -4.5789 -4.5121 -4.5118 -2.4202 -2.3198 -2.2019 -2.1911 -1.6451 -1.5439 1.2914 1.2960 1.3666 1.3673 2.3693 2.3695 2.4937 2.4975 3.0354 3.0394 3.0900 3.1052 7.9709 8.0127 8.6873 8.6907 9.0585 9.0587 12.2956 12.3108 k = 0.5212 0.2445 0.2350 ( 3632 PWs) bands (ev): -20.6184 -20.6184 -18.7845 -18.7840 -14.5211 -14.5180 -14.4370 -14.4364 -8.1951 -8.1908 -5.3939 -5.3915 -4.5867 -4.5833 -4.5204 -4.5188 -2.3888 -2.2833 -2.1698 -2.1562 -1.6427 -1.5384 1.2836 1.2883 1.3571 1.3577 2.3846 2.3848 2.5060 2.5098 3.0480 3.0520 3.1052 3.1209 7.9412 7.9857 8.6077 8.6122 8.9945 8.9966 12.3506 12.3660 k = 0.5220 0.2547 0.2448 ( 3635 PWs) bands (ev): -20.6178 -20.6178 -18.7805 -18.7800 -14.5227 -14.5196 -14.4420 -14.4414 -8.2167 -8.2122 -5.3999 -5.3956 -4.5925 -4.5880 -4.5290 -4.5260 -2.3575 -2.2468 -2.1381 -2.1214 -1.6397 -1.5326 1.2762 1.2811 1.3480 1.3485 2.4005 2.4006 2.5181 2.5220 3.0603 3.0644 3.1206 3.1368 7.9111 7.9583 8.5292 8.5346 8.9315 8.9355 12.4049 12.4206 k = 0.5229 0.2649 0.2546 ( 3633 PWs) bands (ev): -20.6173 -20.6173 -18.7765 -18.7760 -14.5244 -14.5212 -14.4469 -14.4464 -8.2377 -8.2332 -5.4060 -5.3998 -4.5984 -4.5927 -4.5377 -4.5334 -2.3265 -2.2105 -2.1069 -2.0867 -1.6361 -1.5266 1.2692 1.2742 1.3392 1.3398 2.4168 2.4168 2.5301 2.5339 3.0723 3.0764 3.1362 3.1528 7.8808 7.9306 8.4520 8.4584 8.8697 8.8756 12.4583 12.4742 k = 0.5237 0.2751 0.2644 ( 3637 PWs) bands (ev): -20.6168 -20.6168 -18.7726 -18.7721 -14.5260 -14.5228 -14.4517 -14.4511 -8.2582 -8.2536 -5.4122 -5.4042 -4.6044 -4.5977 -4.5465 -4.5410 -2.2959 -2.1747 -2.0762 -2.0523 -1.6320 -1.5205 1.2627 1.2679 1.3309 1.3314 2.4334 2.4335 2.5417 2.5456 3.0839 3.0880 3.1519 3.1689 7.8501 7.9025 8.3763 8.3837 8.8093 8.8172 12.5105 12.5266 k = 0.5245 0.2854 0.2742 ( 3632 PWs) bands (ev): -20.6163 -20.6163 -18.7688 -18.7683 -14.5276 -14.5245 -14.4563 -14.4557 -8.2781 -8.2734 -5.4184 -5.4087 -4.6105 -4.6027 -4.5553 -4.5487 -2.2657 -2.1393 -2.0463 -2.0183 -1.6275 -1.5145 1.2567 1.2620 1.3231 1.3235 2.4501 2.4504 2.5531 2.5569 3.0952 3.0993 3.1677 3.1850 7.8194 7.8743 8.3026 8.3109 8.7505 8.7605 12.5613 12.5775 k = 0.5253 0.2956 0.2840 ( 3624 PWs) bands (ev): -20.6158 -20.6158 -18.7650 -18.7646 -14.5292 -14.5261 -14.4607 -14.4601 -8.2973 -8.2926 -5.4244 -5.4134 -4.6166 -4.6079 -4.5639 -4.5565 -2.2360 -2.1046 -2.0171 -1.9849 -1.6226 -1.5087 1.2511 1.2565 1.3157 1.3160 2.4670 2.4674 2.5641 2.5679 3.1060 3.1101 3.1835 3.2011 7.7886 7.8458 8.2312 8.2404 8.6937 8.7056 12.6103 12.6265 k = 0.5261 0.3058 0.2938 ( 3624 PWs) bands (ev): -20.6153 -20.6153 -18.7614 -18.7609 -14.5308 -14.5278 -14.4648 -14.4643 -8.3158 -8.3111 -5.4304 -5.4180 -4.6227 -4.6130 -4.5724 -4.5644 -2.2069 -2.0708 -1.9888 -1.9520 -1.6175 -1.5032 1.2461 1.2516 1.3087 1.3089 2.4838 2.4843 2.5747 2.5785 3.1165 3.1205 3.1994 3.2172 7.7579 7.8171 8.1623 8.1723 8.6390 8.6528 12.6574 12.6734 k = 0.5269 0.3160 0.3036 ( 3624 PWs) bands (ev): -20.6148 -20.6148 -18.7578 -18.7574 -14.5324 -14.5295 -14.4687 -14.4682 -8.3335 -8.3288 -5.4363 -5.4228 -4.6289 -4.6182 -4.5806 -4.5722 -2.1785 -2.0378 -1.9615 -1.9200 -1.6121 -1.4980 1.2416 1.2471 1.3022 1.3024 2.5003 2.5011 2.5850 2.5887 3.1264 3.1304 3.2151 3.2331 7.7274 7.7882 8.0962 8.1070 8.5866 8.6021 12.7022 12.7179 k = 0.5278 0.3262 0.3134 ( 3624 PWs) bands (ev): -20.6144 -20.6144 -18.7545 -18.7540 -14.5339 -14.5311 -14.4724 -14.4719 -8.3503 -8.3457 -5.4420 -5.4275 -4.6350 -4.6234 -4.5885 -4.5800 -2.1508 -2.0060 -1.9353 -1.8889 -1.6067 -1.4934 1.2376 1.2431 1.2962 1.2963 2.5166 2.5175 2.5947 2.5984 3.1359 3.1399 3.2307 3.2488 7.6972 7.7593 8.0333 8.0448 8.5367 8.5538 12.7446 12.7598 k = 0.5286 0.3364 0.3232 ( 3624 PWs) bands (ev): -20.6140 -20.6140 -18.7512 -18.7508 -14.5355 -14.5328 -14.4758 -14.4754 -8.3662 -8.3617 -5.4474 -5.4322 -4.6411 -4.6285 -4.5960 -4.5876 -2.1239 -1.9755 -1.9101 -1.8589 -1.6014 -1.4894 1.2341 1.2396 1.2907 1.2907 2.5324 2.5335 2.6040 2.6076 3.1450 3.1488 3.2460 3.2641 7.6674 7.7303 7.9740 7.9858 8.4895 8.5079 12.7845 12.7989 k = 0.5294 0.3466 0.3330 ( 3620 PWs) bands (ev): -20.6136 -20.6136 -18.7482 -18.7478 -14.5370 -14.5345 -14.4789 -14.4785 -8.3812 -8.3768 -5.4526 -5.4369 -4.6470 -4.6335 -4.6031 -4.5950 -2.0978 -1.9465 -1.8860 -1.8300 -1.5960 -1.4862 1.2310 1.2365 1.2857 1.2857 2.5477 2.5489 2.6128 2.6163 3.1535 3.1573 3.2610 3.2790 7.6382 7.7012 7.9185 7.9305 8.4451 8.4645 12.8218 12.8352 k = 0.5302 0.3568 0.3428 ( 3620 PWs) bands (ev): -20.6132 -20.6132 -18.7453 -18.7449 -14.5385 -14.5361 -14.4818 -14.4814 -8.3953 -8.3910 -5.4576 -5.4415 -4.6528 -4.6384 -4.6097 -4.6021 -2.0727 -1.9193 -1.8630 -1.8025 -1.5909 -1.4839 1.2284 1.2338 1.2811 1.2812 2.5622 2.5636 2.6211 2.6244 3.1615 3.1652 3.2756 3.2933 7.6098 7.6721 7.8672 7.8789 8.4036 8.4239 12.8564 12.8685 k = 0.5310 0.3670 0.3526 ( 3620 PWs) bands (ev): -20.6129 -20.6129 -18.7426 -18.7422 -14.5400 -14.5377 -14.4843 -14.4841 -8.4083 -8.4042 -5.4621 -5.4459 -4.6583 -4.6433 -4.6158 -4.6089 -2.0485 -1.8941 -1.8410 -1.7765 -1.5860 -1.4824 1.2263 1.2315 1.2771 1.2772 2.5760 2.5775 2.6287 2.6319 3.1690 3.1725 3.2896 3.3069 7.5823 7.6431 7.8203 7.8314 8.3652 8.3860 12.8882 12.8989 k = 0.5318 0.3772 0.3624 ( 3624 PWs) bands (ev): -20.6126 -20.6126 -18.7401 -18.7397 -14.5413 -14.5392 -14.4866 -14.4864 -8.4204 -8.4164 -5.4663 -5.4502 -4.6635 -4.6479 -4.6214 -4.6153 -2.0253 -1.8712 -1.8198 -1.7521 -1.5815 -1.4821 1.2245 1.2295 1.2735 1.2737 2.5889 2.5905 2.6358 2.6388 3.1759 3.1793 3.3028 3.3197 7.5560 7.6144 7.7780 7.7880 8.3299 8.3509 12.9173 12.9264 k = 0.5327 0.3874 0.3722 ( 3625 PWs) bands (ev): -20.6123 -20.6123 -18.7378 -18.7375 -14.5426 -14.5407 -14.4886 -14.4884 -8.4313 -8.4275 -5.4701 -5.4543 -4.6683 -4.6524 -4.6266 -4.6213 -2.0032 -1.8512 -1.7993 -1.7293 -1.5773 -1.4828 1.2231 1.2279 1.2705 1.2707 2.6009 2.6025 2.6423 2.6452 3.1823 3.1855 3.3153 3.3315 7.5311 7.5862 7.7405 7.7490 8.2979 8.3186 12.9436 12.9510 k = 0.5335 0.3976 0.3820 ( 3622 PWs) bands (ev): -20.6120 -20.6120 -18.7357 -18.7354 -14.5439 -14.5421 -14.4904 -14.4902 -8.4412 -8.4376 -5.4735 -5.4582 -4.6726 -4.6566 -4.6312 -4.6267 -1.9822 -1.8341 -1.7794 -1.7085 -1.5737 -1.4847 1.2220 1.2266 1.2681 1.2682 2.6119 2.6135 2.6482 2.6508 3.1881 3.1911 3.3267 3.3423 7.5079 7.5590 7.7077 7.7143 8.2691 8.2894 12.9672 12.9729 k = 0.5343 0.4078 0.3918 ( 3618 PWs) bands (ev): -20.6118 -20.6118 -18.7339 -18.7336 -14.5449 -14.5433 -14.4918 -14.4917 -8.4499 -8.4466 -5.4765 -5.4618 -4.6764 -4.6606 -4.6353 -4.6316 -1.9625 -1.8202 -1.7599 -1.6895 -1.5707 -1.4878 1.2213 1.2255 1.2661 1.2662 2.6217 2.6233 2.6535 2.6559 3.1933 3.1961 3.3370 3.3517 7.4867 7.5333 7.6794 7.6841 8.2436 8.2631 12.9879 12.9921 k = 0.5351 0.4180 0.4017 ( 3622 PWs) bands (ev): -20.6116 -20.6116 -18.7323 -18.7320 -14.5459 -14.5444 -14.4931 -14.4930 -8.4575 -8.4544 -5.4789 -5.4651 -4.6796 -4.6642 -4.6389 -4.6360 -1.9440 -1.8094 -1.7411 -1.6726 -1.5684 -1.4922 1.2208 1.2247 1.2646 1.2647 2.6305 2.6320 2.6582 2.6603 3.1979 3.2005 3.3460 3.3598 7.4678 7.5096 7.6554 7.6583 8.2214 8.2398 13.0059 13.0087 k = 0.5359 0.4282 0.4115 ( 3626 PWs) bands (ev): -20.6114 -20.6114 -18.7309 -18.7307 -14.5467 -14.5454 -14.4941 -14.4940 -8.4640 -8.4612 -5.4809 -5.4681 -4.6822 -4.6675 -4.6421 -4.6398 -1.9268 -1.8017 -1.7231 -1.6578 -1.5669 -1.4978 1.2206 1.2241 1.2636 1.2637 2.6380 2.6394 2.6623 2.6641 3.2019 3.2043 3.3536 3.3663 7.4515 7.4885 7.6355 7.6368 8.2025 8.2196 13.0212 13.0229 k = 0.5367 0.4384 0.4213 ( 3621 PWs) bands (ev): -20.6113 -20.6113 -18.7298 -18.7296 -14.5474 -14.5462 -14.4948 -14.4948 -8.4693 -8.4668 -5.4824 -5.4708 -4.6841 -4.6704 -4.6447 -4.6430 -1.9111 -1.7969 -1.7060 -1.6451 -1.5665 -1.5048 1.2207 1.2238 1.2630 1.2631 2.6444 2.6456 2.6658 2.6672 3.2053 3.2074 3.3597 3.3712 7.4382 7.4704 7.6195 7.6196 8.1869 8.2025 13.0338 13.0347 k = 0.5376 0.4486 0.4311 ( 3625 PWs) bands (ev): -20.6112 -20.6112 -18.7290 -18.7288 -14.5479 -14.5469 -14.4954 -14.4954 -8.4734 -8.4712 -5.4834 -5.4730 -4.6852 -4.6728 -4.6469 -4.6457 -1.8968 -1.7948 -1.6900 -1.6346 -1.5671 -1.5131 1.2210 1.2238 1.2628 1.2629 2.6495 2.6505 2.6686 2.6697 3.2081 3.2099 3.3641 3.3743 7.4280 7.4556 7.6066 7.6071 8.1747 8.1885 13.0438 13.0443 k = 0.5384 0.4588 0.4409 ( 3628 PWs) bands (ev): -20.6111 -20.6111 -18.7284 -18.7282 -14.5482 -14.5473 -14.4957 -14.4957 -8.4764 -8.4744 -5.4839 -5.4749 -4.6857 -4.6747 -4.6487 -4.6478 -1.8841 -1.7952 -1.6752 -1.6263 -1.5691 -1.5228 1.2216 1.2240 1.2630 1.2631 2.6534 2.6541 2.6709 2.6716 3.2102 3.2118 3.3668 3.3757 7.4213 7.4446 7.5976 7.5985 8.1657 8.1777 13.0514 13.0516 Writing output data file RbBrO3.save init_run : 2.70s CPU 12.37s WALL ( 1 calls) electrons : 403.30s CPU 408.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.62s CPU 1.96s WALL ( 1 calls) Called by electrons: c_bands : 403.27s CPU 408.22s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.89s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.03s CPU 0.59s WALL ( 1 calls) newd : 0.24s CPU 0.56s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.18s WALL ( 290 calls) cegterg : 385.41s CPU 388.01s WALL ( 838 calls) Called by sum_band: Called by *egterg: h_psi : 154.26s CPU 161.54s WALL ( 15044 calls) s_psi : 11.53s CPU 11.96s WALL ( 15044 calls) g_psi : 0.42s CPU 0.45s WALL ( 13916 calls) cdiaghg : 159.95s CPU 156.12s WALL ( 14206 calls) cegterg:over : 32.04s CPU 29.77s WALL ( 13916 calls) cegterg:upda : 4.70s CPU 7.73s WALL ( 13916 calls) cegterg:last : 4.77s CPU 5.55s WALL ( 1998 calls) Called by h_psi: h_psi:vloc : 126.40s CPU 133.10s WALL ( 15044 calls) h_psi:vnl : 27.64s CPU 27.92s WALL ( 15044 calls) add_vuspsi : 6.84s CPU 9.72s WALL ( 15044 calls) General routines calbec : 20.77s CPU 18.07s WALL ( 15044 calls) fft : 0.59s CPU 1.28s WALL ( 19 calls) ffts : 0.29s CPU 0.49s WALL ( 4 calls) fftw : 119.62s CPU 124.21s WALL ( 952328 calls) interpolate : 0.37s CPU 0.58s WALL ( 4 calls) davcio : 0.03s CPU 1.39s WALL ( 580 calls) Parallel routines fft_scatter : 84.79s CPU 87.79s WALL ( 952351 calls) PWSCF : 7m27.07s CPU 8m29.48s WALL This run was terminated on: 17: 7:47 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=