Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:38:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./NaAlO2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 32 9 694 516 85 Max 40 33 10 695 534 89 Sum 1413 1171 347 24999 18881 3137 bravais-lattice index = 14 lattice parameter (alat) = 10.4809 a.u. unit-cell volume = 254.4572 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.480943 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.866302 celldm(5)= 0.866302 celldm(6)= 0.866302 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.866302 0.499521 0.000000 ) a(3) = ( 0.866302 0.231868 0.442446 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.734266 -1.049125 ) b(2) = ( 0.000000 2.001919 -1.049125 ) b(3) = ( 0.000000 0.000000 2.260164 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Na 9.00 22.98980 Na( 1.00) Al 3.00 26.98150 Al( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 418 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023923 k( 2) = ( 0.0076923 -0.0133405 -0.0080702), wk = 0.0023923 k( 3) = ( 0.0153846 -0.0266810 -0.0161404), wk = 0.0023923 k( 4) = ( 0.0230769 -0.0400215 -0.0242106), wk = 0.0023923 k( 5) = ( 0.0307692 -0.0533620 -0.0322808), wk = 0.0023923 k( 6) = ( 0.0384615 -0.0667025 -0.0403510), wk = 0.0023923 k( 7) = ( 0.0461539 -0.0800431 -0.0484212), wk = 0.0023923 k( 8) = ( 0.0538462 -0.0933835 -0.0564914), wk = 0.0023923 k( 9) = ( 0.0615385 -0.1067241 -0.0645616), wk = 0.0023923 k( 10) = ( 0.0692308 -0.1200646 -0.0726318), wk = 0.0023923 k( 11) = ( 0.0769231 -0.1334051 -0.0807020), wk = 0.0023923 k( 12) = ( 0.0846154 -0.1467456 -0.0887721), wk = 0.0023923 k( 13) = ( 0.0923077 -0.1600861 -0.0968423), wk = 0.0023923 k( 14) = ( 0.1000000 -0.1734266 -0.1049125), wk = 0.0023923 k( 15) = ( 0.1076923 -0.1867671 -0.1129827), wk = 0.0023923 k( 16) = ( 0.1153846 -0.2001076 -0.1210529), wk = 0.0023923 k( 17) = ( 0.1230769 -0.2134481 -0.1291231), wk = 0.0023923 k( 18) = ( 0.1307692 -0.2267886 -0.1371933), wk = 0.0023923 k( 19) = ( 0.1384615 -0.2401291 -0.1452635), wk = 0.0023923 k( 20) = ( 0.1461539 -0.2534697 -0.1533337), wk = 0.0023923 k( 21) = ( 0.1538461 -0.2668101 -0.1614039), wk = 0.0023923 k( 22) = ( 0.1615385 -0.2801507 -0.1694741), wk = 0.0023923 k( 23) = ( 0.1692308 -0.2934912 -0.1775443), wk = 0.0023923 k( 24) = ( 0.1769231 -0.3068317 -0.1856145), wk = 0.0023923 k( 25) = ( 0.1846154 -0.3201722 -0.1936847), wk = 0.0023923 k( 26) = ( 0.1923077 -0.3335127 -0.2017549), wk = 0.0023923 k( 27) = ( 0.2000000 -0.3468532 -0.2098251), wk = 0.0023923 k( 28) = ( 0.2076923 -0.3601937 -0.2178953), wk = 0.0023923 k( 29) = ( 0.2153846 -0.3735342 -0.2259655), wk = 0.0023923 k( 30) = ( 0.2230769 -0.3868747 -0.2340356), wk = 0.0023923 k( 31) = ( 0.2307692 -0.4002152 -0.2421058), wk = 0.0023923 k( 32) = ( 0.2384615 -0.4135557 -0.2501760), wk = 0.0023923 k( 33) = ( 0.2461539 -0.4268962 -0.2582462), wk = 0.0023923 k( 34) = ( 0.2538461 -0.4402367 -0.2663164), wk = 0.0023923 k( 35) = ( 0.2615385 -0.4535773 -0.2743866), wk = 0.0023923 k( 36) = ( 0.2692308 -0.4669178 -0.2824568), wk = 0.0023923 k( 37) = ( 0.2769231 -0.4802583 -0.2905270), wk = 0.0023923 k( 38) = ( 0.2846154 -0.4935988 -0.2985972), wk = 0.0023923 k( 39) = ( 0.2923077 -0.5069393 -0.3066674), wk = 0.0023923 k( 40) = ( 0.3000000 -0.5202798 -0.3147376), wk = 0.0023923 k( 41) = ( 0.3076923 -0.5336203 -0.3228078), wk = 0.0023923 k( 42) = ( 0.3153846 -0.5469608 -0.3308780), wk = 0.0023923 k( 43) = ( 0.3230769 -0.5603013 -0.3389482), wk = 0.0023923 k( 44) = ( 0.3307692 -0.5736418 -0.3470184), wk = 0.0023923 k( 45) = ( 0.3384615 -0.5869823 -0.3550886), wk = 0.0023923 k( 46) = ( 0.3461538 -0.6003228 -0.3631588), wk = 0.0023923 k( 47) = ( 0.3538462 -0.6136633 -0.3712290), wk = 0.0023923 k( 48) = ( 0.3615385 -0.6270039 -0.3792992), wk = 0.0023923 k( 49) = ( 0.3692308 -0.6403444 -0.3873694), wk = 0.0023923 k( 50) = ( 0.3769231 -0.6536849 -0.3954395), wk = 0.0023923 k( 51) = ( 0.3846154 -0.6670254 -0.4035097), wk = 0.0023923 k( 52) = ( 0.3923077 -0.6803659 -0.4115799), wk = 0.0023923 k( 53) = ( 0.4000000 -0.6937064 -0.4196501), wk = 0.0023923 k( 54) = ( 0.4076923 -0.7070469 -0.4277203), wk = 0.0023923 k( 55) = ( 0.4153846 -0.7203874 -0.4357905), wk = 0.0023923 k( 56) = ( 0.4230769 -0.7337279 -0.4438607), wk = 0.0023923 k( 57) = ( 0.4307692 -0.7470684 -0.4519309), wk = 0.0023923 k( 58) = ( 0.4384615 -0.7604089 -0.4600011), wk = 0.0023923 k( 59) = ( 0.4461539 -0.7737494 -0.4680713), wk = 0.0023923 k( 60) = ( 0.4538462 -0.7870899 -0.4761415), wk = 0.0023923 k( 61) = ( 0.4615385 -0.8004305 -0.4842117), wk = 0.0023923 k( 62) = ( 0.4692308 -0.8137710 -0.4922819), wk = 0.0023923 k( 63) = ( 0.4769231 -0.8271115 -0.5003521), wk = 0.0023923 k( 64) = ( 0.4846154 -0.8404520 -0.5084223), wk = 0.0023923 k( 65) = ( 0.4923077 -0.8537925 -0.5164925), wk = 0.0023923 k( 66) = ( 0.5000000 -0.8671330 -0.5245627), wk = 0.0023923 k( 67) = ( 0.5000000 -0.8671330 -0.5245627), wk = 0.0023923 k( 68) = ( 0.5000000 -0.8581988 -0.5393314), wk = 0.0023923 k( 69) = ( 0.5000000 -0.8492646 -0.5541002), wk = 0.0023923 k( 70) = ( 0.5000000 -0.8403304 -0.5688690), wk = 0.0023923 k( 71) = ( 0.5000000 -0.8313962 -0.5836377), wk = 0.0023923 k( 72) = ( 0.5000000 -0.8224620 -0.5984065), wk = 0.0023923 k( 73) = ( 0.5000000 -0.8135278 -0.6131753), wk = 0.0023923 k( 74) = ( 0.5000000 -0.8045936 -0.6279440), wk = 0.0023923 k( 75) = ( 0.5000000 -0.7956593 -0.6427128), wk = 0.0023923 k( 76) = ( 0.5000000 -0.7867251 -0.6574816), wk = 0.0023923 k( 77) = ( 0.5000000 -0.7777909 -0.6722503), wk = 0.0023923 k( 78) = ( 0.5000000 -0.7688567 -0.6870191), wk = 0.0023923 k( 79) = ( 0.5000000 -0.7599225 -0.7017879), wk = 0.0023923 k( 80) = ( 0.5000000 -0.7509883 -0.7165566), wk = 0.0023923 k( 81) = ( 0.5000000 -0.7420541 -0.7313254), wk = 0.0023923 k( 82) = ( 0.5000000 -0.7331199 -0.7460942), wk = 0.0023923 k( 83) = ( 0.5000000 -0.7241857 -0.7608629), wk = 0.0023923 k( 84) = ( 0.5000000 -0.7152515 -0.7756317), wk = 0.0023923 k( 85) = ( 0.5000000 -0.7063173 -0.7904005), wk = 0.0023923 k( 86) = ( 0.5000000 -0.6973831 -0.8051692), wk = 0.0023923 k( 87) = ( 0.5000000 -0.6884489 -0.8199380), wk = 0.0023923 k( 88) = ( 0.5000000 -0.6795147 -0.8347068), wk = 0.0023923 k( 89) = ( 0.5000000 -0.6705805 -0.8494755), wk = 0.0023923 k( 90) = ( 0.5000000 -0.6616463 -0.8642443), wk = 0.0023923 k( 91) = ( 0.5000000 -0.6527121 -0.8790131), wk = 0.0023923 k( 92) = ( 0.5000000 -0.6437779 -0.8937819), wk = 0.0023923 k( 93) = ( 0.5000000 -0.6348437 -0.9085506), wk = 0.0023923 k( 94) = ( 0.5000000 -0.6259095 -0.9233194), wk = 0.0023923 k( 95) = ( 0.5000000 -0.6169753 -0.9380881), wk = 0.0023923 k( 96) = ( 0.5000000 -0.6080410 -0.9528569), wk = 0.0023923 k( 97) = ( 0.5000000 -0.5991068 -0.9676257), wk = 0.0023923 k( 98) = ( 0.5000000 -0.5901726 -0.9823944), wk = 0.0023923 k( 99) = ( 0.5000000 -0.5812384 -0.9971632), wk = 0.0023923 k( 100) = ( 0.5000000 -0.5723042 -1.0119320), wk = 0.0023923 k( 101) = ( 0.5000000 -0.5633700 -1.0267008), wk = 0.0023923 k( 102) = ( 0.5000000 -0.5544358 -1.0414695), wk = 0.0023923 k( 103) = ( 0.5000000 -0.5455016 -1.0562383), wk = 0.0023923 k( 104) = ( 0.5000000 -0.5365674 -1.0710071), wk = 0.0023923 k( 105) = ( 0.5000000 -0.5276332 -1.0857758), wk = 0.0023923 k( 106) = ( 0.5000000 -0.5186990 -1.1005446), wk = 0.0023923 k( 107) = ( 0.5000000 -0.5097648 -1.1153133), wk = 0.0023923 k( 108) = ( 0.5000000 -0.5008306 -1.1300821), wk = 0.0023923 k( 109) = ( 0.8170243 -0.4159782 -0.9681685), wk = 0.0023923 k( 110) = ( 0.8124954 -0.4081238 -0.9531810), wk = 0.0023923 k( 111) = ( 0.8079665 -0.4002695 -0.9381935), wk = 0.0023923 k( 112) = ( 0.8034376 -0.3924151 -0.9232060), wk = 0.0023923 k( 113) = ( 0.7989087 -0.3845608 -0.9082185), wk = 0.0023923 k( 114) = ( 0.7943797 -0.3767064 -0.8932310), wk = 0.0023923 k( 115) = ( 0.7898508 -0.3688521 -0.8782435), wk = 0.0023923 k( 116) = ( 0.7853219 -0.3609977 -0.8632560), wk = 0.0023923 k( 117) = ( 0.7807930 -0.3531434 -0.8482685), wk = 0.0023923 k( 118) = ( 0.7762641 -0.3452890 -0.8332810), wk = 0.0023923 k( 119) = ( 0.7717351 -0.3374346 -0.8182935), wk = 0.0023923 k( 120) = ( 0.7672062 -0.3295803 -0.8033060), wk = 0.0023923 k( 121) = ( 0.7626773 -0.3217260 -0.7883185), wk = 0.0023923 k( 122) = ( 0.7581484 -0.3138716 -0.7733310), wk = 0.0023923 k( 123) = ( 0.7536195 -0.3060173 -0.7583435), wk = 0.0023923 k( 124) = ( 0.7490906 -0.2981629 -0.7433560), wk = 0.0023923 k( 125) = ( 0.7445616 -0.2903086 -0.7283685), wk = 0.0023923 k( 126) = ( 0.7400327 -0.2824542 -0.7133809), wk = 0.0023923 k( 127) = ( 0.7355038 -0.2745999 -0.6983934), wk = 0.0023923 k( 128) = ( 0.7309749 -0.2667455 -0.6834059), wk = 0.0023923 k( 129) = ( 0.7264460 -0.2588911 -0.6684184), wk = 0.0023923 k( 130) = ( 0.7219170 -0.2510368 -0.6534309), wk = 0.0023923 k( 131) = ( 0.7173881 -0.2431825 -0.6384434), wk = 0.0023923 k( 132) = ( 0.7128592 -0.2353281 -0.6234559), wk = 0.0023923 k( 133) = ( 0.7083303 -0.2274738 -0.6084684), wk = 0.0023923 k( 134) = ( 0.7038014 -0.2196194 -0.5934809), wk = 0.0023923 k( 135) = ( 0.6992724 -0.2117651 -0.5784934), wk = 0.0023923 k( 136) = ( 0.6947435 -0.2039107 -0.5635059), wk = 0.0023923 k( 137) = ( 0.6902146 -0.1960563 -0.5485184), wk = 0.0023923 k( 138) = ( 0.6856857 -0.1882020 -0.5335309), wk = 0.0023923 k( 139) = ( 0.6811568 -0.1803476 -0.5185434), wk = 0.0023923 k( 140) = ( 0.6766278 -0.1724933 -0.5035559), wk = 0.0023923 k( 141) = ( 0.6720989 -0.1646389 -0.4885684), wk = 0.0023923 k( 142) = ( 0.6675700 -0.1567846 -0.4735809), wk = 0.0023923 k( 143) = ( 0.6630411 -0.1489303 -0.4585934), wk = 0.0023923 k( 144) = ( 0.6585122 -0.1410759 -0.4436059), wk = 0.0023923 k( 145) = ( 0.6539833 -0.1332216 -0.4286184), wk = 0.0023923 k( 146) = ( 0.6494543 -0.1253672 -0.4136309), wk = 0.0023923 k( 147) = ( 0.6449254 -0.1175128 -0.3986433), wk = 0.0023923 k( 148) = ( 0.6403965 -0.1096585 -0.3836558), wk = 0.0023923 k( 149) = ( 0.6358676 -0.1018041 -0.3686683), wk = 0.0023923 k( 150) = ( 0.6313387 -0.0939498 -0.3536808), wk = 0.0023923 k( 151) = ( 0.6268097 -0.0860954 -0.3386933), wk = 0.0023923 k( 152) = ( 0.6222808 -0.0782411 -0.3237058), wk = 0.0023923 k( 153) = ( 0.6177519 -0.0703868 -0.3087183), wk = 0.0023923 k( 154) = ( 0.6132230 -0.0625324 -0.2937308), wk = 0.0023923 k( 155) = ( 0.6086941 -0.0546781 -0.2787433), wk = 0.0023923 k( 156) = ( 0.6041651 -0.0468237 -0.2637558), wk = 0.0023923 k( 157) = ( 0.5996362 -0.0389693 -0.2487683), wk = 0.0023923 k( 158) = ( 0.5951073 -0.0311150 -0.2337808), wk = 0.0023923 k( 159) = ( 0.5905784 -0.0232606 -0.2187933), wk = 0.0023923 k( 160) = ( 0.5860495 -0.0154063 -0.2038058), wk = 0.0023923 k( 161) = ( 0.5815205 -0.0075519 -0.1888183), wk = 0.0023923 k( 162) = ( 0.5769916 0.0003024 -0.1738308), wk = 0.0023923 k( 163) = ( 0.5724627 0.0081567 -0.1588433), wk = 0.0023923 k( 164) = ( 0.5679338 0.0160111 -0.1438558), wk = 0.0023923 k( 165) = ( 0.5634049 0.0238655 -0.1288683), wk = 0.0023923 k( 166) = ( 0.5588760 0.0317198 -0.1138808), wk = 0.0023923 k( 167) = ( 0.5543470 0.0395742 -0.0988933), wk = 0.0023923 k( 168) = ( 0.5498181 0.0474285 -0.0839058), wk = 0.0023923 k( 169) = ( 0.5452892 0.0552829 -0.0689182), wk = 0.0023923 k( 170) = ( 0.5407603 0.0631372 -0.0539307), wk = 0.0023923 k( 171) = ( 0.5362313 0.0709916 -0.0389432), wk = 0.0023923 k( 172) = ( 0.5317024 0.0788459 -0.0239557), wk = 0.0023923 k( 173) = ( 0.5271735 0.0867003 -0.0089682), wk = 0.0023923 k( 174) = ( 0.5226446 0.0945546 0.0060193), wk = 0.0023923 k( 175) = ( 0.5181157 0.1024090 0.0210068), wk = 0.0023923 k( 176) = ( 0.5135868 0.1102633 0.0359943), wk = 0.0023923 k( 177) = ( 0.5090578 0.1181177 0.0509818), wk = 0.0023923 k( 178) = ( 0.5045289 0.1259720 0.0659693), wk = 0.0023923 k( 179) = ( 0.5000000 0.1338264 0.0809568), wk = 0.0023923 k( 180) = ( 0.5000000 0.1338264 0.0809568), wk = 0.0023923 k( 181) = ( 0.4833333 0.1293655 0.0782582), wk = 0.0023923 k( 182) = ( 0.4666667 0.1249046 0.0755597), wk = 0.0023923 k( 183) = ( 0.4500000 0.1204437 0.0728611), wk = 0.0023923 k( 184) = ( 0.4333333 0.1159828 0.0701626), wk = 0.0023923 k( 185) = ( 0.4166667 0.1115220 0.0674640), wk = 0.0023923 k( 186) = ( 0.4000000 0.1070611 0.0647654), wk = 0.0023923 k( 187) = ( 0.3833333 0.1026002 0.0620669), wk = 0.0023923 k( 188) = ( 0.3666667 0.0981393 0.0593683), wk = 0.0023923 k( 189) = ( 0.3500000 0.0936785 0.0566698), wk = 0.0023923 k( 190) = ( 0.3333333 0.0892176 0.0539712), wk = 0.0023923 k( 191) = ( 0.3166667 0.0847567 0.0512726), wk = 0.0023923 k( 192) = ( 0.3000000 0.0802958 0.0485741), wk = 0.0023923 k( 193) = ( 0.2833333 0.0758349 0.0458755), wk = 0.0023923 k( 194) = ( 0.2666667 0.0713741 0.0431770), wk = 0.0023923 k( 195) = ( 0.2500000 0.0669132 0.0404784), wk = 0.0023923 k( 196) = ( 0.2333333 0.0624523 0.0377798), wk = 0.0023923 k( 197) = ( 0.2166667 0.0579914 0.0350813), wk = 0.0023923 k( 198) = ( 0.2000000 0.0535305 0.0323827), wk = 0.0023923 k( 199) = ( 0.1833333 0.0490697 0.0296842), wk = 0.0023923 k( 200) = ( 0.1666667 0.0446088 0.0269856), wk = 0.0023923 k( 201) = ( 0.1500000 0.0401479 0.0242870), wk = 0.0023923 k( 202) = ( 0.1333333 0.0356870 0.0215885), wk = 0.0023923 k( 203) = ( 0.1166667 0.0312262 0.0188899), wk = 0.0023923 k( 204) = ( 0.1000000 0.0267653 0.0161914), wk = 0.0023923 k( 205) = ( 0.0833333 0.0223044 0.0134928), wk = 0.0023923 k( 206) = ( 0.0666667 0.0178435 0.0107942), wk = 0.0023923 k( 207) = ( 0.0500000 0.0133826 0.0080957), wk = 0.0023923 k( 208) = ( 0.0333333 0.0089218 0.0053971), wk = 0.0023923 k( 209) = ( 0.0166667 0.0044609 0.0026986), wk = 0.0023923 k( 210) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023923 k( 211) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023923 k( 212) = ( 0.0045532 -0.0078964 -0.0150678), wk = 0.0023923 k( 213) = ( 0.0091063 -0.0157928 -0.0301355), wk = 0.0023923 k( 214) = ( 0.0136595 -0.0236892 -0.0452033), wk = 0.0023923 k( 215) = ( 0.0182127 -0.0315856 -0.0602710), wk = 0.0023923 k( 216) = ( 0.0227659 -0.0394821 -0.0753388), wk = 0.0023923 k( 217) = ( 0.0273190 -0.0473785 -0.0904066), wk = 0.0023923 k( 218) = ( 0.0318722 -0.0552749 -0.1054743), wk = 0.0023923 k( 219) = ( 0.0364254 -0.0631713 -0.1205421), wk = 0.0023923 k( 220) = ( 0.0409785 -0.0710677 -0.1356099), wk = 0.0023923 k( 221) = ( 0.0455317 -0.0789641 -0.1506776), wk = 0.0023923 k( 222) = ( 0.0500849 -0.0868605 -0.1657454), wk = 0.0023923 k( 223) = ( 0.0546381 -0.0947569 -0.1808131), wk = 0.0023923 k( 224) = ( 0.0591912 -0.1026533 -0.1958809), wk = 0.0023923 k( 225) = ( 0.0637444 -0.1105497 -0.2109487), wk = 0.0023923 k( 226) = ( 0.0682976 -0.1184462 -0.2260164), wk = 0.0023923 k( 227) = ( 0.0728507 -0.1263426 -0.2410842), wk = 0.0023923 k( 228) = ( 0.0774039 -0.1342390 -0.2561520), wk = 0.0023923 k( 229) = ( 0.0819571 -0.1421354 -0.2712197), wk = 0.0023923 k( 230) = ( 0.0865102 -0.1500318 -0.2862875), wk = 0.0023923 k( 231) = ( 0.0910634 -0.1579282 -0.3013552), wk = 0.0023923 k( 232) = ( 0.0956166 -0.1658246 -0.3164230), wk = 0.0023923 k( 233) = ( 0.1001698 -0.1737210 -0.3314907), wk = 0.0023923 k( 234) = ( 0.1047229 -0.1816174 -0.3465585), wk = 0.0023923 k( 235) = ( 0.1092761 -0.1895138 -0.3616263), wk = 0.0023923 k( 236) = ( 0.1138293 -0.1974102 -0.3766941), wk = 0.0023923 k( 237) = ( 0.1183825 -0.2053067 -0.3917618), wk = 0.0023923 k( 238) = ( 0.1229356 -0.2132031 -0.4068296), wk = 0.0023923 k( 239) = ( 0.1274888 -0.2210995 -0.4218973), wk = 0.0023923 k( 240) = ( 0.1320420 -0.2289959 -0.4369651), wk = 0.0023923 k( 241) = ( 0.1365951 -0.2368923 -0.4520328), wk = 0.0023923 k( 242) = ( 0.1411483 -0.2447887 -0.4671006), wk = 0.0023923 k( 243) = ( 0.1457015 -0.2526851 -0.4821684), wk = 0.0023923 k( 244) = ( 0.1502546 -0.2605815 -0.4972361), wk = 0.0023923 k( 245) = ( 0.1548078 -0.2684779 -0.5123039), wk = 0.0023923 k( 246) = ( 0.1593610 -0.2763743 -0.5273717), wk = 0.0023923 k( 247) = ( 0.1639142 -0.2842708 -0.5424394), wk = 0.0023923 k( 248) = ( 0.1684673 -0.2921672 -0.5575072), wk = 0.0023923 k( 249) = ( 0.1730205 -0.3000636 -0.5725749), wk = 0.0023923 k( 250) = ( 0.1775737 -0.3079600 -0.5876427), wk = 0.0023923 k( 251) = ( 0.1821268 -0.3158564 -0.6027105), wk = 0.0023923 k( 252) = ( 0.1866800 -0.3237528 -0.6177782), wk = 0.0023923 k( 253) = ( 0.1912332 -0.3316492 -0.6328460), wk = 0.0023923 k( 254) = ( 0.1957864 -0.3395456 -0.6479138), wk = 0.0023923 k( 255) = ( 0.2003395 -0.3474420 -0.6629815), wk = 0.0023923 k( 256) = ( 0.2048927 -0.3553384 -0.6780493), wk = 0.0023923 k( 257) = ( 0.2094459 -0.3632348 -0.6931170), wk = 0.0023923 k( 258) = ( 0.2139990 -0.3711313 -0.7081848), wk = 0.0023923 k( 259) = ( 0.2185522 -0.3790277 -0.7232526), wk = 0.0023923 k( 260) = ( 0.2231054 -0.3869241 -0.7383203), wk = 0.0023923 k( 261) = ( 0.2276586 -0.3948205 -0.7533881), wk = 0.0023923 k( 262) = ( 0.2322117 -0.4027169 -0.7684559), wk = 0.0023923 k( 263) = ( 0.2367649 -0.4106133 -0.7835236), wk = 0.0023923 k( 264) = ( 0.2413181 -0.4185097 -0.7985914), wk = 0.0023923 k( 265) = ( 0.2458712 -0.4264061 -0.8136591), wk = 0.0023923 k( 266) = ( 0.2504244 -0.4343025 -0.8287269), wk = 0.0023923 k( 267) = ( 0.2549776 -0.4421989 -0.8437946), wk = 0.0023923 k( 268) = ( 0.2595307 -0.4500954 -0.8588624), wk = 0.0023923 k( 269) = ( 0.2640839 -0.4579918 -0.8739302), wk = 0.0023923 k( 270) = ( 0.2686371 -0.4658882 -0.8889980), wk = 0.0023923 k( 271) = ( 0.2731903 -0.4737846 -0.9040657), wk = 0.0023923 k( 272) = ( 0.2777434 -0.4816810 -0.9191335), wk = 0.0023923 k( 273) = ( 0.2822966 -0.4895774 -0.9342012), wk = 0.0023923 k( 274) = ( 0.2868498 -0.4974738 -0.9492690), wk = 0.0023923 k( 275) = ( 0.2914029 -0.5053702 -0.9643367), wk = 0.0023923 k( 276) = ( 0.2959561 -0.5132666 -0.9794045), wk = 0.0023923 k( 277) = ( 0.3005093 -0.5211630 -0.9944723), wk = 0.0023923 k( 278) = ( 0.3050625 -0.5290594 -1.0095400), wk = 0.0023923 k( 279) = ( 0.3096156 -0.5369559 -1.0246078), wk = 0.0023923 k( 280) = ( 0.3141688 -0.5448523 -1.0396756), wk = 0.0023923 k( 281) = ( 0.3187220 -0.5527487 -1.0547433), wk = 0.0023923 k( 282) = ( 0.3232752 -0.5606451 -1.0698111), wk = 0.0023923 k( 283) = ( 0.3278283 -0.5685415 -1.0848788), wk = 0.0023923 k( 284) = ( 0.3323815 -0.5764379 -1.0999466), wk = 0.0023923 k( 285) = ( 0.3369347 -0.5843343 -1.1150144), wk = 0.0023923 k( 286) = ( 0.3414878 -0.5922307 -1.1300821), wk = 0.0023923 k( 287) = ( 0.6585122 -0.4584044 -1.0491253), wk = 0.0023923 k( 288) = ( 0.6539833 -0.4414835 -1.0491253), wk = 0.0023923 k( 289) = ( 0.6494543 -0.4245626 -1.0491253), wk = 0.0023923 k( 290) = ( 0.6449254 -0.4076417 -1.0491253), wk = 0.0023923 k( 291) = ( 0.6403965 -0.3907209 -1.0491253), wk = 0.0023923 k( 292) = ( 0.6358676 -0.3738000 -1.0491253), wk = 0.0023923 k( 293) = ( 0.6313387 -0.3568791 -1.0491253), wk = 0.0023923 k( 294) = ( 0.6268097 -0.3399582 -1.0491253), wk = 0.0023923 k( 295) = ( 0.6222808 -0.3230373 -1.0491253), wk = 0.0023923 k( 296) = ( 0.6177519 -0.3061165 -1.0491253), wk = 0.0023923 k( 297) = ( 0.6132230 -0.2891956 -1.0491253), wk = 0.0023923 k( 298) = ( 0.6086941 -0.2722747 -1.0491253), wk = 0.0023923 k( 299) = ( 0.6041651 -0.2553538 -1.0491253), wk = 0.0023923 k( 300) = ( 0.5996362 -0.2384330 -1.0491253), wk = 0.0023923 k( 301) = ( 0.5951073 -0.2215121 -1.0491253), wk = 0.0023923 k( 302) = ( 0.5905784 -0.2045912 -1.0491253), wk = 0.0023923 k( 303) = ( 0.5860495 -0.1876703 -1.0491253), wk = 0.0023923 k( 304) = ( 0.5815205 -0.1707494 -1.0491253), wk = 0.0023923 k( 305) = ( 0.5769916 -0.1538286 -1.0491253), wk = 0.0023923 k( 306) = ( 0.5724627 -0.1369077 -1.0491253), wk = 0.0023923 k( 307) = ( 0.5679338 -0.1199868 -1.0491253), wk = 0.0023923 k( 308) = ( 0.5634049 -0.1030659 -1.0491253), wk = 0.0023923 k( 309) = ( 0.5588760 -0.0861451 -1.0491253), wk = 0.0023923 k( 310) = ( 0.5543470 -0.0692242 -1.0491253), wk = 0.0023923 k( 311) = ( 0.5498181 -0.0523033 -1.0491253), wk = 0.0023923 k( 312) = ( 0.5452892 -0.0353824 -1.0491253), wk = 0.0023923 k( 313) = ( 0.5407603 -0.0184615 -1.0491253), wk = 0.0023923 k( 314) = ( 0.5362313 -0.0015407 -1.0491253), wk = 0.0023923 k( 315) = ( 0.5317024 0.0153802 -1.0491253), wk = 0.0023923 k( 316) = ( 0.5271735 0.0323011 -1.0491253), wk = 0.0023923 k( 317) = ( 0.5226446 0.0492220 -1.0491253), wk = 0.0023923 k( 318) = ( 0.5181157 0.0661428 -1.0491253), wk = 0.0023923 k( 319) = ( 0.5135868 0.0830637 -1.0491253), wk = 0.0023923 k( 320) = ( 0.5090578 0.0999846 -1.0491253), wk = 0.0023923 k( 321) = ( 0.5045289 0.1169055 -1.0491253), wk = 0.0023923 k( 322) = ( 0.5000000 0.1338264 -1.0491253), wk = 0.0023923 k( 323) = ( 0.5000000 0.1338264 -1.0491253), wk = 0.0023923 k( 324) = ( 0.5144102 0.1376833 -1.0417656), wk = 0.0023923 k( 325) = ( 0.5288204 0.1415402 -1.0344059), wk = 0.0023923 k( 326) = ( 0.5432306 0.1453971 -1.0270462), wk = 0.0023923 k( 327) = ( 0.5576408 0.1492541 -1.0196865), wk = 0.0023923 k( 328) = ( 0.5720510 0.1531110 -1.0123268), wk = 0.0023923 k( 329) = ( 0.5864612 0.1569679 -1.0049671), wk = 0.0023923 k( 330) = ( 0.6008714 0.1608249 -0.9976074), wk = 0.0023923 k( 331) = ( 0.6152816 0.1646818 -0.9902477), wk = 0.0023923 k( 332) = ( 0.6296918 0.1685387 -0.9828879), wk = 0.0023923 k( 333) = ( 0.6441020 0.1723956 -0.9755282), wk = 0.0023923 k( 334) = ( 0.6585122 0.1762526 -0.9681685), wk = 0.0023923 k( 335) = ( 0.6585122 0.1762526 -0.9681685), wk = 0.0023923 k( 336) = ( 0.6559136 0.1755571 -0.9509697), wk = 0.0023923 k( 337) = ( 0.6533151 0.1748616 -0.9337710), wk = 0.0023923 k( 338) = ( 0.6507165 0.1741660 -0.9165722), wk = 0.0023923 k( 339) = ( 0.6481179 0.1734705 -0.8993734), wk = 0.0023923 k( 340) = ( 0.6455194 0.1727750 -0.8821746), wk = 0.0023923 k( 341) = ( 0.6429208 0.1720795 -0.8649759), wk = 0.0023923 k( 342) = ( 0.6403222 0.1713840 -0.8477771), wk = 0.0023923 k( 343) = ( 0.6377237 0.1706885 -0.8305783), wk = 0.0023923 k( 344) = ( 0.6351251 0.1699930 -0.8133795), wk = 0.0023923 k( 345) = ( 0.6325266 0.1692975 -0.7961808), wk = 0.0023923 k( 346) = ( 0.6299280 0.1686019 -0.7789820), wk = 0.0023923 k( 347) = ( 0.6273294 0.1679064 -0.7617832), wk = 0.0023923 k( 348) = ( 0.6247309 0.1672109 -0.7445844), wk = 0.0023923 k( 349) = ( 0.6221323 0.1665154 -0.7273857), wk = 0.0023923 k( 350) = ( 0.6195338 0.1658199 -0.7101869), wk = 0.0023923 k( 351) = ( 0.6169352 0.1651244 -0.6929881), wk = 0.0023923 k( 352) = ( 0.6143367 0.1644289 -0.6757893), wk = 0.0023923 k( 353) = ( 0.6117381 0.1637334 -0.6585906), wk = 0.0023923 k( 354) = ( 0.6091395 0.1630379 -0.6413918), wk = 0.0023923 k( 355) = ( 0.6065410 0.1623423 -0.6241930), wk = 0.0023923 k( 356) = ( 0.6039424 0.1616468 -0.6069942), wk = 0.0023923 k( 357) = ( 0.6013438 0.1609513 -0.5897955), wk = 0.0023923 k( 358) = ( 0.5987453 0.1602558 -0.5725967), wk = 0.0023923 k( 359) = ( 0.5961467 0.1595603 -0.5553979), wk = 0.0023923 k( 360) = ( 0.5935482 0.1588648 -0.5381991), wk = 0.0023923 k( 361) = ( 0.5909496 0.1581693 -0.5210004), wk = 0.0023923 k( 362) = ( 0.5883510 0.1574738 -0.5038016), wk = 0.0023923 k( 363) = ( 0.5857525 0.1567782 -0.4866028), wk = 0.0023923 k( 364) = ( 0.5831539 0.1560827 -0.4694040), wk = 0.0023923 k( 365) = ( 0.5805554 0.1553872 -0.4522052), wk = 0.0023923 k( 366) = ( 0.5779568 0.1546917 -0.4350065), wk = 0.0023923 k( 367) = ( 0.5753582 0.1539962 -0.4178077), wk = 0.0023923 k( 368) = ( 0.5727597 0.1533007 -0.4006089), wk = 0.0023923 k( 369) = ( 0.5701611 0.1526052 -0.3834101), wk = 0.0023923 k( 370) = ( 0.5675626 0.1519097 -0.3662114), wk = 0.0023923 k( 371) = ( 0.5649640 0.1512142 -0.3490126), wk = 0.0023923 k( 372) = ( 0.5623654 0.1505186 -0.3318138), wk = 0.0023923 k( 373) = ( 0.5597669 0.1498231 -0.3146150), wk = 0.0023923 k( 374) = ( 0.5571683 0.1491276 -0.2974163), wk = 0.0023923 k( 375) = ( 0.5545698 0.1484321 -0.2802175), wk = 0.0023923 k( 376) = ( 0.5519712 0.1477366 -0.2630187), wk = 0.0023923 k( 377) = ( 0.5493726 0.1470411 -0.2458199), wk = 0.0023923 k( 378) = ( 0.5467741 0.1463456 -0.2286212), wk = 0.0023923 k( 379) = ( 0.5441755 0.1456501 -0.2114224), wk = 0.0023923 k( 380) = ( 0.5415770 0.1449545 -0.1942236), wk = 0.0023923 k( 381) = ( 0.5389784 0.1442590 -0.1770248), wk = 0.0023923 k( 382) = ( 0.5363798 0.1435635 -0.1598261), wk = 0.0023923 k( 383) = ( 0.5337813 0.1428680 -0.1426273), wk = 0.0023923 k( 384) = ( 0.5311827 0.1421725 -0.1254285), wk = 0.0023923 k( 385) = ( 0.5285842 0.1414770 -0.1082297), wk = 0.0023923 k( 386) = ( 0.5259856 0.1407815 -0.0910310), wk = 0.0023923 k( 387) = ( 0.5233870 0.1400860 -0.0738322), wk = 0.0023923 k( 388) = ( 0.5207885 0.1393905 -0.0566334), wk = 0.0023923 k( 389) = ( 0.5181899 0.1386949 -0.0394346), wk = 0.0023923 k( 390) = ( 0.5155914 0.1379994 -0.0222359), wk = 0.0023923 k( 391) = ( 0.5129928 0.1373039 -0.0050371), wk = 0.0023923 k( 392) = ( 0.5103942 0.1366084 0.0121617), wk = 0.0023923 k( 393) = ( 0.5077957 0.1359129 0.0293605), wk = 0.0023923 k( 394) = ( 0.5051971 0.1352174 0.0465592), wk = 0.0023923 k( 395) = ( 0.5025986 0.1345219 0.0637580), wk = 0.0023923 k( 396) = ( 0.5000000 0.1338264 0.0809568), wk = 0.0023923 k( 397) = ( 0.5000000 -0.8671330 -0.5245627), wk = 0.0023923 k( 398) = ( 0.5150964 -0.8607603 -0.5207076), wk = 0.0023923 k( 399) = ( 0.5301928 -0.8543876 -0.5168525), wk = 0.0023923 k( 400) = ( 0.5452892 -0.8480149 -0.5129974), wk = 0.0023923 k( 401) = ( 0.5603856 -0.8416423 -0.5091423), wk = 0.0023923 k( 402) = ( 0.5754820 -0.8352696 -0.5052872), wk = 0.0023923 k( 403) = ( 0.5905784 -0.8288969 -0.5014322), wk = 0.0023923 k( 404) = ( 0.6056748 -0.8225242 -0.4975771), wk = 0.0023923 k( 405) = ( 0.6207712 -0.8161515 -0.4937220), wk = 0.0023923 k( 406) = ( 0.6358676 -0.8097788 -0.4898669), wk = 0.0023923 k( 407) = ( 0.6509640 -0.8034062 -0.4860118), wk = 0.0023923 k( 408) = ( 0.6660604 -0.7970335 -0.4821567), wk = 0.0023923 k( 409) = ( 0.6811568 -0.7906608 -0.4783016), wk = 0.0023923 k( 410) = ( 0.6962532 -0.7842881 -0.4744465), wk = 0.0023923 k( 411) = ( 0.7113496 -0.7779154 -0.4705915), wk = 0.0023923 k( 412) = ( 0.7264460 -0.7715427 -0.4667364), wk = 0.0023923 k( 413) = ( 0.7415424 -0.7651700 -0.4628813), wk = 0.0023923 k( 414) = ( 0.7566388 -0.7587974 -0.4590262), wk = 0.0023923 k( 415) = ( 0.7717351 -0.7524247 -0.4551711), wk = 0.0023923 k( 416) = ( 0.7868315 -0.7460520 -0.4513160), wk = 0.0023923 k( 417) = ( 0.8019279 -0.7396793 -0.4474609), wk = 0.0023923 k( 418) = ( 0.8170243 -0.7333066 -0.4436059), wk = 0.0023923 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023923 k( 2) = ( 0.0076923 0.0000000 0.0000000), wk = 0.0023923 k( 3) = ( 0.0153846 0.0000000 0.0000000), wk = 0.0023923 k( 4) = ( 0.0230769 0.0000000 0.0000000), wk = 0.0023923 k( 5) = ( 0.0307692 0.0000000 0.0000000), wk = 0.0023923 k( 6) = ( 0.0384615 -0.0000000 0.0000000), wk = 0.0023923 k( 7) = ( 0.0461539 0.0000000 0.0000000), wk = 0.0023923 k( 8) = ( 0.0538462 0.0000000 0.0000000), wk = 0.0023923 k( 9) = ( 0.0615385 0.0000000 0.0000000), wk = 0.0023923 k( 10) = ( 0.0692308 0.0000000 0.0000000), wk = 0.0023923 k( 11) = ( 0.0769231 -0.0000000 0.0000000), wk = 0.0023923 k( 12) = ( 0.0846154 0.0000000 0.0000000), wk = 0.0023923 k( 13) = ( 0.0923077 0.0000000 0.0000000), wk = 0.0023923 k( 14) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0023923 k( 15) = ( 0.1076923 0.0000000 0.0000000), wk = 0.0023923 k( 16) = ( 0.1153846 0.0000000 0.0000000), wk = 0.0023923 k( 17) = ( 0.1230769 0.0000000 0.0000000), wk = 0.0023923 k( 18) = ( 0.1307692 0.0000000 0.0000000), wk = 0.0023923 k( 19) = ( 0.1384615 0.0000000 0.0000000), wk = 0.0023923 k( 20) = ( 0.1461539 0.0000000 0.0000000), wk = 0.0023923 k( 21) = ( 0.1538461 0.0000000 0.0000000), wk = 0.0023923 k( 22) = ( 0.1615385 0.0000000 0.0000000), wk = 0.0023923 k( 23) = ( 0.1692308 -0.0000000 0.0000000), wk = 0.0023923 k( 24) = ( 0.1769231 0.0000000 0.0000000), wk = 0.0023923 k( 25) = ( 0.1846154 0.0000000 0.0000000), wk = 0.0023923 k( 26) = ( 0.1923077 0.0000000 0.0000000), wk = 0.0023923 k( 27) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0023923 k( 28) = ( 0.2076923 -0.0000000 -0.0000000), wk = 0.0023923 k( 29) = ( 0.2153846 0.0000000 0.0000000), wk = 0.0023923 k( 30) = ( 0.2230769 0.0000000 0.0000000), wk = 0.0023923 k( 31) = ( 0.2307692 0.0000000 0.0000000), wk = 0.0023923 k( 32) = ( 0.2384615 0.0000000 0.0000000), wk = 0.0023923 k( 33) = ( 0.2461539 0.0000000 0.0000000), wk = 0.0023923 k( 34) = ( 0.2538461 0.0000000 0.0000000), wk = 0.0023923 k( 35) = ( 0.2615385 0.0000000 0.0000000), wk = 0.0023923 k( 36) = ( 0.2692308 0.0000000 0.0000000), wk = 0.0023923 k( 37) = ( 0.2769231 0.0000000 0.0000000), wk = 0.0023923 k( 38) = ( 0.2846154 0.0000000 0.0000000), wk = 0.0023923 k( 39) = ( 0.2923077 0.0000000 -0.0000000), wk = 0.0023923 k( 40) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0023923 k( 41) = ( 0.3076923 0.0000000 0.0000000), wk = 0.0023923 k( 42) = ( 0.3153846 0.0000000 0.0000000), wk = 0.0023923 k( 43) = ( 0.3230769 0.0000000 0.0000000), wk = 0.0023923 k( 44) = ( 0.3307692 0.0000000 0.0000000), wk = 0.0023923 k( 45) = ( 0.3384615 -0.0000000 0.0000000), wk = 0.0023923 k( 46) = ( 0.3461538 0.0000000 0.0000000), wk = 0.0023923 k( 47) = ( 0.3538462 0.0000000 0.0000000), wk = 0.0023923 k( 48) = ( 0.3615385 0.0000000 0.0000000), wk = 0.0023923 k( 49) = ( 0.3692308 0.0000000 0.0000000), wk = 0.0023923 k( 50) = ( 0.3769231 0.0000000 0.0000000), wk = 0.0023923 k( 51) = ( 0.3846154 0.0000000 0.0000000), wk = 0.0023923 k( 52) = ( 0.3923077 0.0000000 0.0000000), wk = 0.0023923 k( 53) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0023923 k( 54) = ( 0.4076923 0.0000000 0.0000000), wk = 0.0023923 k( 55) = ( 0.4153846 -0.0000000 -0.0000000), wk = 0.0023923 k( 56) = ( 0.4230769 0.0000000 0.0000000), wk = 0.0023923 k( 57) = ( 0.4307692 0.0000000 0.0000000), wk = 0.0023923 k( 58) = ( 0.4384615 0.0000000 0.0000000), wk = 0.0023923 k( 59) = ( 0.4461539 0.0000000 0.0000000), wk = 0.0023923 k( 60) = ( 0.4538462 0.0000000 0.0000000), wk = 0.0023923 k( 61) = ( 0.4615385 0.0000000 0.0000000), wk = 0.0023923 k( 62) = ( 0.4692308 0.0000000 -0.0000000), wk = 0.0023923 k( 63) = ( 0.4769231 0.0000000 0.0000000), wk = 0.0023923 k( 64) = ( 0.4846154 0.0000000 0.0000000), wk = 0.0023923 k( 65) = ( 0.4923077 0.0000000 0.0000000), wk = 0.0023923 k( 66) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0023923 k( 67) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0023923 k( 68) = ( 0.5000000 0.0044628 -0.0044628), wk = 0.0023923 k( 69) = ( 0.5000000 0.0089256 -0.0089256), wk = 0.0023923 k( 70) = ( 0.5000000 0.0133885 -0.0133885), wk = 0.0023923 k( 71) = ( 0.5000000 0.0178513 -0.0178513), wk = 0.0023923 k( 72) = ( 0.5000000 0.0223141 -0.0223141), wk = 0.0023923 k( 73) = ( 0.5000000 0.0267769 -0.0267769), wk = 0.0023923 k( 74) = ( 0.5000000 0.0312398 -0.0312398), wk = 0.0023923 k( 75) = ( 0.5000000 0.0357026 -0.0357026), wk = 0.0023923 k( 76) = ( 0.5000000 0.0401654 -0.0401654), wk = 0.0023923 k( 77) = ( 0.5000000 0.0446282 -0.0446282), wk = 0.0023923 k( 78) = ( 0.5000000 0.0490910 -0.0490910), wk = 0.0023923 k( 79) = ( 0.5000000 0.0535539 -0.0535538), wk = 0.0023923 k( 80) = ( 0.5000000 0.0580167 -0.0580167), wk = 0.0023923 k( 81) = ( 0.5000000 0.0624795 -0.0624795), wk = 0.0023923 k( 82) = ( 0.5000000 0.0669423 -0.0669423), wk = 0.0023923 k( 83) = ( 0.5000000 0.0714051 -0.0714051), wk = 0.0023923 k( 84) = ( 0.5000000 0.0758680 -0.0758680), wk = 0.0023923 k( 85) = ( 0.5000000 0.0803308 -0.0803308), wk = 0.0023923 k( 86) = ( 0.5000000 0.0847936 -0.0847936), wk = 0.0023923 k( 87) = ( 0.5000000 0.0892564 -0.0892564), wk = 0.0023923 k( 88) = ( 0.5000000 0.0937192 -0.0937192), wk = 0.0023923 k( 89) = ( 0.5000000 0.0981821 -0.0981821), wk = 0.0023923 k( 90) = ( 0.5000000 0.1026449 -0.1026449), wk = 0.0023923 k( 91) = ( 0.5000000 0.1071077 -0.1071077), wk = 0.0023923 k( 92) = ( 0.5000000 0.1115705 -0.1115705), wk = 0.0023923 k( 93) = ( 0.5000000 0.1160333 -0.1160333), wk = 0.0023923 k( 94) = ( 0.5000000 0.1204962 -0.1204962), wk = 0.0023923 k( 95) = ( 0.5000000 0.1249590 -0.1249590), wk = 0.0023923 k( 96) = ( 0.5000000 0.1294218 -0.1294218), wk = 0.0023923 k( 97) = ( 0.5000000 0.1338846 -0.1338846), wk = 0.0023923 k( 98) = ( 0.5000000 0.1383475 -0.1383474), wk = 0.0023923 k( 99) = ( 0.5000000 0.1428103 -0.1428103), wk = 0.0023923 k( 100) = ( 0.5000000 0.1472731 -0.1472731), wk = 0.0023923 k( 101) = ( 0.5000000 0.1517359 -0.1517359), wk = 0.0023923 k( 102) = ( 0.5000000 0.1561987 -0.1561987), wk = 0.0023923 k( 103) = ( 0.5000000 0.1606616 -0.1606616), wk = 0.0023923 k( 104) = ( 0.5000000 0.1651244 -0.1651244), wk = 0.0023923 k( 105) = ( 0.5000000 0.1695872 -0.1695872), wk = 0.0023923 k( 106) = ( 0.5000000 0.1740500 -0.1740500), wk = 0.0023923 k( 107) = ( 0.5000000 0.1785128 -0.1785128), wk = 0.0023923 k( 108) = ( 0.5000000 0.1829757 -0.1829757), wk = 0.0023923 k( 109) = ( 0.8170243 0.5000000 0.1829757), wk = 0.0023923 k( 110) = ( 0.8124954 0.5000000 0.1875046), wk = 0.0023923 k( 111) = ( 0.8079665 0.5000000 0.1920335), wk = 0.0023923 k( 112) = ( 0.8034376 0.5000000 0.1965624), wk = 0.0023923 k( 113) = ( 0.7989087 0.5000000 0.2010913), wk = 0.0023923 k( 114) = ( 0.7943797 0.5000000 0.2056203), wk = 0.0023923 k( 115) = ( 0.7898508 0.5000000 0.2101492), wk = 0.0023923 k( 116) = ( 0.7853219 0.5000000 0.2146781), wk = 0.0023923 k( 117) = ( 0.7807930 0.5000000 0.2192070), wk = 0.0023923 k( 118) = ( 0.7762641 0.5000000 0.2237359), wk = 0.0023923 k( 119) = ( 0.7717351 0.5000000 0.2282649), wk = 0.0023923 k( 120) = ( 0.7672062 0.5000000 0.2327938), wk = 0.0023923 k( 121) = ( 0.7626773 0.5000000 0.2373227), wk = 0.0023923 k( 122) = ( 0.7581484 0.5000000 0.2418516), wk = 0.0023923 k( 123) = ( 0.7536195 0.5000000 0.2463805), wk = 0.0023923 k( 124) = ( 0.7490906 0.5000000 0.2509094), wk = 0.0023923 k( 125) = ( 0.7445616 0.5000000 0.2554384), wk = 0.0023923 k( 126) = ( 0.7400327 0.5000000 0.2599673), wk = 0.0023923 k( 127) = ( 0.7355038 0.5000000 0.2644962), wk = 0.0023923 k( 128) = ( 0.7309749 0.5000000 0.2690251), wk = 0.0023923 k( 129) = ( 0.7264460 0.5000000 0.2735540), wk = 0.0023923 k( 130) = ( 0.7219170 0.5000000 0.2780830), wk = 0.0023923 k( 131) = ( 0.7173881 0.5000000 0.2826119), wk = 0.0023923 k( 132) = ( 0.7128592 0.5000000 0.2871408), wk = 0.0023923 k( 133) = ( 0.7083303 0.5000000 0.2916697), wk = 0.0023923 k( 134) = ( 0.7038014 0.5000000 0.2961986), wk = 0.0023923 k( 135) = ( 0.6992724 0.5000000 0.3007276), wk = 0.0023923 k( 136) = ( 0.6947435 0.5000000 0.3052565), wk = 0.0023923 k( 137) = ( 0.6902146 0.5000000 0.3097854), wk = 0.0023923 k( 138) = ( 0.6856857 0.5000000 0.3143143), wk = 0.0023923 k( 139) = ( 0.6811568 0.5000000 0.3188432), wk = 0.0023923 k( 140) = ( 0.6766278 0.5000000 0.3233722), wk = 0.0023923 k( 141) = ( 0.6720989 0.5000000 0.3279011), wk = 0.0023923 k( 142) = ( 0.6675700 0.5000000 0.3324300), wk = 0.0023923 k( 143) = ( 0.6630411 0.5000000 0.3369589), wk = 0.0023923 k( 144) = ( 0.6585122 0.5000000 0.3414878), wk = 0.0023923 k( 145) = ( 0.6539833 0.5000000 0.3460167), wk = 0.0023923 k( 146) = ( 0.6494543 0.5000000 0.3505457), wk = 0.0023923 k( 147) = ( 0.6449254 0.5000000 0.3550746), wk = 0.0023923 k( 148) = ( 0.6403965 0.5000000 0.3596035), wk = 0.0023923 k( 149) = ( 0.6358676 0.5000000 0.3641324), wk = 0.0023923 k( 150) = ( 0.6313387 0.5000000 0.3686613), wk = 0.0023923 k( 151) = ( 0.6268097 0.5000000 0.3731903), wk = 0.0023923 k( 152) = ( 0.6222808 0.5000000 0.3777192), wk = 0.0023923 k( 153) = ( 0.6177519 0.5000000 0.3822481), wk = 0.0023923 k( 154) = ( 0.6132230 0.5000000 0.3867770), wk = 0.0023923 k( 155) = ( 0.6086941 0.5000000 0.3913059), wk = 0.0023923 k( 156) = ( 0.6041651 0.5000000 0.3958349), wk = 0.0023923 k( 157) = ( 0.5996362 0.5000000 0.4003638), wk = 0.0023923 k( 158) = ( 0.5951073 0.5000000 0.4048927), wk = 0.0023923 k( 159) = ( 0.5905784 0.5000000 0.4094216), wk = 0.0023923 k( 160) = ( 0.5860495 0.5000000 0.4139505), wk = 0.0023923 k( 161) = ( 0.5815205 0.5000000 0.4184795), wk = 0.0023923 k( 162) = ( 0.5769916 0.5000000 0.4230084), wk = 0.0023923 k( 163) = ( 0.5724627 0.5000000 0.4275373), wk = 0.0023923 k( 164) = ( 0.5679338 0.5000000 0.4320662), wk = 0.0023923 k( 165) = ( 0.5634049 0.5000000 0.4365951), wk = 0.0023923 k( 166) = ( 0.5588760 0.5000000 0.4411240), wk = 0.0023923 k( 167) = ( 0.5543470 0.5000000 0.4456530), wk = 0.0023923 k( 168) = ( 0.5498181 0.5000000 0.4501819), wk = 0.0023923 k( 169) = ( 0.5452892 0.5000000 0.4547108), wk = 0.0023923 k( 170) = ( 0.5407603 0.5000000 0.4592397), wk = 0.0023923 k( 171) = ( 0.5362313 0.5000000 0.4637686), wk = 0.0023923 k( 172) = ( 0.5317024 0.5000000 0.4682976), wk = 0.0023923 k( 173) = ( 0.5271735 0.5000000 0.4728265), wk = 0.0023923 k( 174) = ( 0.5226446 0.5000000 0.4773554), wk = 0.0023923 k( 175) = ( 0.5181157 0.5000000 0.4818843), wk = 0.0023923 k( 176) = ( 0.5135868 0.5000000 0.4864132), wk = 0.0023923 k( 177) = ( 0.5090578 0.5000000 0.4909422), wk = 0.0023923 k( 178) = ( 0.5045289 0.5000000 0.4954711), wk = 0.0023923 k( 179) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023923 k( 180) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023923 k( 181) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0023923 k( 182) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0023923 k( 183) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0023923 k( 184) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0023923 k( 185) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0023923 k( 186) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0023923 k( 187) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0023923 k( 188) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0023923 k( 189) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0023923 k( 190) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0023923 k( 191) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0023923 k( 192) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0023923 k( 193) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0023923 k( 194) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0023923 k( 195) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0023923 k( 196) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0023923 k( 197) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0023923 k( 198) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0023923 k( 199) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0023923 k( 200) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0023923 k( 201) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0023923 k( 202) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0023923 k( 203) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0023923 k( 204) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0023923 k( 205) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0023923 k( 206) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0023923 k( 207) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0023923 k( 208) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0023923 k( 209) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0023923 k( 210) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023923 k( 211) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023923 k( 212) = ( 0.0045532 0.0000000 -0.0045532), wk = 0.0023923 k( 213) = ( 0.0091063 0.0000000 -0.0091063), wk = 0.0023923 k( 214) = ( 0.0136595 0.0000000 -0.0136595), wk = 0.0023923 k( 215) = ( 0.0182127 0.0000000 -0.0182127), wk = 0.0023923 k( 216) = ( 0.0227659 0.0000000 -0.0227659), wk = 0.0023923 k( 217) = ( 0.0273190 0.0000000 -0.0273190), wk = 0.0023923 k( 218) = ( 0.0318722 0.0000000 -0.0318722), wk = 0.0023923 k( 219) = ( 0.0364254 0.0000000 -0.0364254), wk = 0.0023923 k( 220) = ( 0.0409785 0.0000000 -0.0409785), wk = 0.0023923 k( 221) = ( 0.0455317 0.0000000 -0.0455317), wk = 0.0023923 k( 222) = ( 0.0500849 -0.0000000 -0.0500849), wk = 0.0023923 k( 223) = ( 0.0546381 0.0000000 -0.0546380), wk = 0.0023923 k( 224) = ( 0.0591912 0.0000000 -0.0591912), wk = 0.0023923 k( 225) = ( 0.0637444 0.0000000 -0.0637444), wk = 0.0023923 k( 226) = ( 0.0682976 0.0000000 -0.0682976), wk = 0.0023923 k( 227) = ( 0.0728507 0.0000000 -0.0728507), wk = 0.0023923 k( 228) = ( 0.0774039 0.0000000 -0.0774039), wk = 0.0023923 k( 229) = ( 0.0819571 0.0000000 -0.0819571), wk = 0.0023923 k( 230) = ( 0.0865102 0.0000000 -0.0865102), wk = 0.0023923 k( 231) = ( 0.0910634 0.0000000 -0.0910634), wk = 0.0023923 k( 232) = ( 0.0956166 0.0000000 -0.0956166), wk = 0.0023923 k( 233) = ( 0.1001698 -0.0000000 -0.1001698), wk = 0.0023923 k( 234) = ( 0.1047229 0.0000000 -0.1047229), wk = 0.0023923 k( 235) = ( 0.1092761 0.0000000 -0.1092761), wk = 0.0023923 k( 236) = ( 0.1138293 0.0000000 -0.1138293), wk = 0.0023923 k( 237) = ( 0.1183825 0.0000000 -0.1183824), wk = 0.0023923 k( 238) = ( 0.1229356 0.0000000 -0.1229356), wk = 0.0023923 k( 239) = ( 0.1274888 0.0000000 -0.1274888), wk = 0.0023923 k( 240) = ( 0.1320420 -0.0000000 -0.1320420), wk = 0.0023923 k( 241) = ( 0.1365951 0.0000000 -0.1365951), wk = 0.0023923 k( 242) = ( 0.1411483 0.0000000 -0.1411483), wk = 0.0023923 k( 243) = ( 0.1457015 0.0000000 -0.1457015), wk = 0.0023923 k( 244) = ( 0.1502546 -0.0000000 -0.1502546), wk = 0.0023923 k( 245) = ( 0.1548078 0.0000000 -0.1548078), wk = 0.0023923 k( 246) = ( 0.1593610 0.0000000 -0.1593610), wk = 0.0023923 k( 247) = ( 0.1639142 0.0000000 -0.1639142), wk = 0.0023923 k( 248) = ( 0.1684673 0.0000000 -0.1684673), wk = 0.0023923 k( 249) = ( 0.1730205 0.0000000 -0.1730205), wk = 0.0023923 k( 250) = ( 0.1775737 0.0000000 -0.1775737), wk = 0.0023923 k( 251) = ( 0.1821268 0.0000000 -0.1821268), wk = 0.0023923 k( 252) = ( 0.1866800 0.0000000 -0.1866800), wk = 0.0023923 k( 253) = ( 0.1912332 0.0000000 -0.1912332), wk = 0.0023923 k( 254) = ( 0.1957864 0.0000000 -0.1957864), wk = 0.0023923 k( 255) = ( 0.2003395 0.0000000 -0.2003395), wk = 0.0023923 k( 256) = ( 0.2048927 -0.0000000 -0.2048927), wk = 0.0023923 k( 257) = ( 0.2094459 -0.0000000 -0.2094459), wk = 0.0023923 k( 258) = ( 0.2139990 0.0000000 -0.2139990), wk = 0.0023923 k( 259) = ( 0.2185522 0.0000000 -0.2185522), wk = 0.0023923 k( 260) = ( 0.2231054 0.0000000 -0.2231054), wk = 0.0023923 k( 261) = ( 0.2276586 0.0000000 -0.2276586), wk = 0.0023923 k( 262) = ( 0.2322117 0.0000000 -0.2322117), wk = 0.0023923 k( 263) = ( 0.2367649 0.0000000 -0.2367649), wk = 0.0023923 k( 264) = ( 0.2413181 0.0000000 -0.2413181), wk = 0.0023923 k( 265) = ( 0.2458712 0.0000000 -0.2458712), wk = 0.0023923 k( 266) = ( 0.2504244 -0.0000000 -0.2504244), wk = 0.0023923 k( 267) = ( 0.2549776 0.0000000 -0.2549776), wk = 0.0023923 k( 268) = ( 0.2595307 0.0000000 -0.2595307), wk = 0.0023923 k( 269) = ( 0.2640839 -0.0000000 -0.2640839), wk = 0.0023923 k( 270) = ( 0.2686371 0.0000000 -0.2686371), wk = 0.0023923 k( 271) = ( 0.2731903 0.0000000 -0.2731903), wk = 0.0023923 k( 272) = ( 0.2777434 0.0000000 -0.2777434), wk = 0.0023923 k( 273) = ( 0.2822966 0.0000000 -0.2822966), wk = 0.0023923 k( 274) = ( 0.2868498 0.0000000 -0.2868498), wk = 0.0023923 k( 275) = ( 0.2914029 0.0000000 -0.2914029), wk = 0.0023923 k( 276) = ( 0.2959561 0.0000000 -0.2959561), wk = 0.0023923 k( 277) = ( 0.3005093 -0.0000000 -0.3005093), wk = 0.0023923 k( 278) = ( 0.3050625 -0.0000000 -0.3050625), wk = 0.0023923 k( 279) = ( 0.3096156 0.0000000 -0.3096156), wk = 0.0023923 k( 280) = ( 0.3141688 0.0000000 -0.3141688), wk = 0.0023923 k( 281) = ( 0.3187220 0.0000000 -0.3187220), wk = 0.0023923 k( 282) = ( 0.3232752 0.0000000 -0.3232752), wk = 0.0023923 k( 283) = ( 0.3278283 0.0000000 -0.3278283), wk = 0.0023923 k( 284) = ( 0.3323815 0.0000000 -0.3323815), wk = 0.0023923 k( 285) = ( 0.3369347 0.0000000 -0.3369347), wk = 0.0023923 k( 286) = ( 0.3414878 0.0000000 -0.3414878), wk = 0.0023923 k( 287) = ( 0.6585122 0.3414878 -0.0000000), wk = 0.0023923 k( 288) = ( 0.6539833 0.3460167 0.0000000), wk = 0.0023923 k( 289) = ( 0.6494543 0.3505457 -0.0000000), wk = 0.0023923 k( 290) = ( 0.6449254 0.3550746 0.0000000), wk = 0.0023923 k( 291) = ( 0.6403965 0.3596035 -0.0000000), wk = 0.0023923 k( 292) = ( 0.6358676 0.3641324 0.0000000), wk = 0.0023923 k( 293) = ( 0.6313387 0.3686613 0.0000000), wk = 0.0023923 k( 294) = ( 0.6268097 0.3731903 -0.0000000), wk = 0.0023923 k( 295) = ( 0.6222808 0.3777192 0.0000000), wk = 0.0023923 k( 296) = ( 0.6177519 0.3822481 0.0000000), wk = 0.0023923 k( 297) = ( 0.6132230 0.3867770 0.0000000), wk = 0.0023923 k( 298) = ( 0.6086941 0.3913059 0.0000000), wk = 0.0023923 k( 299) = ( 0.6041651 0.3958349 0.0000000), wk = 0.0023923 k( 300) = ( 0.5996362 0.4003638 -0.0000000), wk = 0.0023923 k( 301) = ( 0.5951073 0.4048927 0.0000000), wk = 0.0023923 k( 302) = ( 0.5905784 0.4094216 -0.0000000), wk = 0.0023923 k( 303) = ( 0.5860495 0.4139505 0.0000000), wk = 0.0023923 k( 304) = ( 0.5815205 0.4184795 0.0000000), wk = 0.0023923 k( 305) = ( 0.5769916 0.4230084 0.0000000), wk = 0.0023923 k( 306) = ( 0.5724627 0.4275373 0.0000000), wk = 0.0023923 k( 307) = ( 0.5679338 0.4320662 0.0000000), wk = 0.0023923 k( 308) = ( 0.5634049 0.4365951 -0.0000000), wk = 0.0023923 k( 309) = ( 0.5588760 0.4411240 0.0000000), wk = 0.0023923 k( 310) = ( 0.5543470 0.4456530 -0.0000000), wk = 0.0023923 k( 311) = ( 0.5498181 0.4501819 0.0000000), wk = 0.0023923 k( 312) = ( 0.5452892 0.4547108 0.0000000), wk = 0.0023923 k( 313) = ( 0.5407603 0.4592397 -0.0000000), wk = 0.0023923 k( 314) = ( 0.5362313 0.4637687 0.0000000), wk = 0.0023923 k( 315) = ( 0.5317024 0.4682976 0.0000000), wk = 0.0023923 k( 316) = ( 0.5271735 0.4728265 -0.0000000), wk = 0.0023923 k( 317) = ( 0.5226446 0.4773554 -0.0000000), wk = 0.0023923 k( 318) = ( 0.5181157 0.4818843 0.0000000), wk = 0.0023923 k( 319) = ( 0.5135868 0.4864132 0.0000000), wk = 0.0023923 k( 320) = ( 0.5090578 0.4909422 0.0000000), wk = 0.0023923 k( 321) = ( 0.5045289 0.4954711 0.0000000), wk = 0.0023923 k( 322) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0023923 k( 323) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0023923 k( 324) = ( 0.5144102 0.5144102 0.0166341), wk = 0.0023923 k( 325) = ( 0.5288204 0.5288204 0.0332683), wk = 0.0023923 k( 326) = ( 0.5432306 0.5432306 0.0499025), wk = 0.0023923 k( 327) = ( 0.5576408 0.5576408 0.0665366), wk = 0.0023923 k( 328) = ( 0.5720510 0.5720510 0.0831708), wk = 0.0023923 k( 329) = ( 0.5864612 0.5864612 0.0998049), wk = 0.0023923 k( 330) = ( 0.6008714 0.6008714 0.1164391), wk = 0.0023923 k( 331) = ( 0.6152816 0.6152816 0.1330732), wk = 0.0023923 k( 332) = ( 0.6296918 0.6296918 0.1497074), wk = 0.0023923 k( 333) = ( 0.6441020 0.6441020 0.1663415), wk = 0.0023923 k( 334) = ( 0.6585122 0.6585122 0.1829757), wk = 0.0023923 k( 335) = ( 0.6585122 0.6585122 0.1829757), wk = 0.0023923 k( 336) = ( 0.6559136 0.6559136 0.1881728), wk = 0.0023923 k( 337) = ( 0.6533151 0.6533151 0.1933699), wk = 0.0023923 k( 338) = ( 0.6507165 0.6507165 0.1985670), wk = 0.0023923 k( 339) = ( 0.6481179 0.6481179 0.2037641), wk = 0.0023923 k( 340) = ( 0.6455194 0.6455194 0.2089613), wk = 0.0023923 k( 341) = ( 0.6429208 0.6429208 0.2141584), wk = 0.0023923 k( 342) = ( 0.6403222 0.6403222 0.2193555), wk = 0.0023923 k( 343) = ( 0.6377237 0.6377237 0.2245526), wk = 0.0023923 k( 344) = ( 0.6351251 0.6351251 0.2297498), wk = 0.0023923 k( 345) = ( 0.6325266 0.6325266 0.2349469), wk = 0.0023923 k( 346) = ( 0.6299280 0.6299280 0.2401440), wk = 0.0023923 k( 347) = ( 0.6273294 0.6273294 0.2453411), wk = 0.0023923 k( 348) = ( 0.6247309 0.6247309 0.2505382), wk = 0.0023923 k( 349) = ( 0.6221323 0.6221323 0.2557353), wk = 0.0023923 k( 350) = ( 0.6195338 0.6195338 0.2609325), wk = 0.0023923 k( 351) = ( 0.6169352 0.6169352 0.2661296), wk = 0.0023923 k( 352) = ( 0.6143367 0.6143367 0.2713267), wk = 0.0023923 k( 353) = ( 0.6117381 0.6117381 0.2765238), wk = 0.0023923 k( 354) = ( 0.6091395 0.6091395 0.2817210), wk = 0.0023923 k( 355) = ( 0.6065410 0.6065410 0.2869181), wk = 0.0023923 k( 356) = ( 0.6039424 0.6039424 0.2921152), wk = 0.0023923 k( 357) = ( 0.6013438 0.6013438 0.2973123), wk = 0.0023923 k( 358) = ( 0.5987453 0.5987453 0.3025094), wk = 0.0023923 k( 359) = ( 0.5961467 0.5961467 0.3077065), wk = 0.0023923 k( 360) = ( 0.5935482 0.5935482 0.3129037), wk = 0.0023923 k( 361) = ( 0.5909496 0.5909496 0.3181008), wk = 0.0023923 k( 362) = ( 0.5883510 0.5883510 0.3232979), wk = 0.0023923 k( 363) = ( 0.5857525 0.5857525 0.3284950), wk = 0.0023923 k( 364) = ( 0.5831539 0.5831539 0.3336922), wk = 0.0023923 k( 365) = ( 0.5805554 0.5805554 0.3388893), wk = 0.0023923 k( 366) = ( 0.5779568 0.5779568 0.3440864), wk = 0.0023923 k( 367) = ( 0.5753582 0.5753582 0.3492835), wk = 0.0023923 k( 368) = ( 0.5727597 0.5727597 0.3544806), wk = 0.0023923 k( 369) = ( 0.5701611 0.5701611 0.3596778), wk = 0.0023923 k( 370) = ( 0.5675626 0.5675626 0.3648749), wk = 0.0023923 k( 371) = ( 0.5649640 0.5649640 0.3700720), wk = 0.0023923 k( 372) = ( 0.5623654 0.5623654 0.3752691), wk = 0.0023923 k( 373) = ( 0.5597669 0.5597669 0.3804662), wk = 0.0023923 k( 374) = ( 0.5571683 0.5571683 0.3856633), wk = 0.0023923 k( 375) = ( 0.5545698 0.5545698 0.3908605), wk = 0.0023923 k( 376) = ( 0.5519712 0.5519712 0.3960576), wk = 0.0023923 k( 377) = ( 0.5493726 0.5493726 0.4012547), wk = 0.0023923 k( 378) = ( 0.5467741 0.5467741 0.4064518), wk = 0.0023923 k( 379) = ( 0.5441755 0.5441755 0.4116490), wk = 0.0023923 k( 380) = ( 0.5415770 0.5415770 0.4168461), wk = 0.0023923 k( 381) = ( 0.5389784 0.5389784 0.4220432), wk = 0.0023923 k( 382) = ( 0.5363798 0.5363798 0.4272403), wk = 0.0023923 k( 383) = ( 0.5337813 0.5337813 0.4324374), wk = 0.0023923 k( 384) = ( 0.5311827 0.5311827 0.4376346), wk = 0.0023923 k( 385) = ( 0.5285842 0.5285842 0.4428317), wk = 0.0023923 k( 386) = ( 0.5259856 0.5259856 0.4480288), wk = 0.0023923 k( 387) = ( 0.5233870 0.5233870 0.4532259), wk = 0.0023923 k( 388) = ( 0.5207885 0.5207885 0.4584230), wk = 0.0023923 k( 389) = ( 0.5181899 0.5181899 0.4636202), wk = 0.0023923 k( 390) = ( 0.5155914 0.5155914 0.4688173), wk = 0.0023923 k( 391) = ( 0.5129928 0.5129928 0.4740144), wk = 0.0023923 k( 392) = ( 0.5103942 0.5103942 0.4792115), wk = 0.0023923 k( 393) = ( 0.5077957 0.5077957 0.4844086), wk = 0.0023923 k( 394) = ( 0.5051971 0.5051971 0.4896058), wk = 0.0023923 k( 395) = ( 0.5025986 0.5025986 0.4948029), wk = 0.0023923 k( 396) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023923 k( 397) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0023923 k( 398) = ( 0.5150964 0.0162613 0.0162613), wk = 0.0023923 k( 399) = ( 0.5301928 0.0325227 0.0325227), wk = 0.0023923 k( 400) = ( 0.5452892 0.0487840 0.0487840), wk = 0.0023923 k( 401) = ( 0.5603856 0.0650453 0.0650453), wk = 0.0023923 k( 402) = ( 0.5754820 0.0813066 0.0813066), wk = 0.0023923 k( 403) = ( 0.5905784 0.0975680 0.0975680), wk = 0.0023923 k( 404) = ( 0.6056748 0.1138293 0.1138293), wk = 0.0023923 k( 405) = ( 0.6207712 0.1300906 0.1300906), wk = 0.0023923 k( 406) = ( 0.6358676 0.1463519 0.1463519), wk = 0.0023923 k( 407) = ( 0.6509640 0.1626133 0.1626133), wk = 0.0023923 k( 408) = ( 0.6660604 0.1788746 0.1788746), wk = 0.0023923 k( 409) = ( 0.6811568 0.1951359 0.1951359), wk = 0.0023923 k( 410) = ( 0.6962532 0.2113972 0.2113972), wk = 0.0023923 k( 411) = ( 0.7113496 0.2276586 0.2276586), wk = 0.0023923 k( 412) = ( 0.7264460 0.2439199 0.2439199), wk = 0.0023923 k( 413) = ( 0.7415424 0.2601812 0.2601812), wk = 0.0023923 k( 414) = ( 0.7566388 0.2764425 0.2764425), wk = 0.0023923 k( 415) = ( 0.7717351 0.2927039 0.2927039), wk = 0.0023923 k( 416) = ( 0.7868315 0.3089652 0.3089652), wk = 0.0023923 k( 417) = ( 0.8019279 0.3252265 0.3252265), wk = 0.0023923 k( 418) = ( 0.8170243 0.3414878 0.3414878), wk = 0.0023923 Dense grid: 24999 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 18881 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 142, 32) NL pseudopotentials 0.08 Mb ( 71, 76) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 695) G-vector shells 0.00 Mb ( 594) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 142, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./NaAlO2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.9 secs Computing kpt #: 3 total cpu time spent up to now is 4.4 secs Computing kpt #: 4 total cpu time spent up to now is 4.8 secs Computing kpt #: 5 total cpu time spent up to now is 5.2 secs Computing kpt #: 6 total cpu time spent up to now is 5.5 secs Computing kpt #: 7 total cpu time spent up to now is 5.9 secs Computing kpt #: 8 total cpu time spent up to now is 6.3 secs Computing kpt #: 9 total cpu time spent up to now is 6.6 secs Computing kpt #: 10 total cpu time spent up to now is 6.9 secs Computing kpt #: 11 total cpu time spent up to now is 7.3 secs Computing kpt #: 12 total cpu time spent up to now is 7.6 secs Computing kpt #: 13 total cpu time spent up to now is 7.9 secs Computing kpt #: 14 total cpu time spent up to now is 8.2 secs Computing kpt #: 15 total cpu time spent up to now is 8.5 secs Computing kpt #: 16 total cpu time spent up to now is 8.8 secs Computing kpt #: 17 total cpu time spent up to now is 9.2 secs Computing kpt #: 18 total cpu time spent up to now is 9.5 secs Computing kpt #: 19 total cpu time spent up to now is 9.8 secs Computing kpt #: 20 total cpu time spent up to now is 10.1 secs Computing kpt #: 21 total cpu time spent up to now is 10.4 secs Computing kpt #: 22 total cpu time spent up to now is 10.7 secs Computing kpt #: 23 total cpu time spent up to now is 11.0 secs Computing kpt #: 24 total cpu time spent up to now is 11.3 secs Computing kpt #: 25 total cpu time spent up to now is 11.6 secs Computing kpt #: 26 total cpu time spent up to now is 11.8 secs Computing kpt #: 27 total cpu time spent up to now is 12.1 secs Computing kpt #: 28 total cpu time spent up to now is 12.4 secs Computing kpt #: 29 total cpu time spent up to now is 12.7 secs Computing kpt #: 30 total cpu time spent up to now is 13.0 secs Computing kpt #: 31 total cpu time spent up to now is 13.3 secs Computing kpt #: 32 total cpu time spent up to now is 13.6 secs Computing kpt #: 33 total cpu time spent up to now is 13.9 secs Computing kpt #: 34 total cpu time spent up to now is 14.1 secs Computing kpt #: 35 total cpu time spent up to now is 14.4 secs Computing kpt #: 36 total cpu time spent up to now is 14.7 secs Computing kpt #: 37 total cpu time spent up to now is 15.0 secs Computing kpt #: 38 total cpu time spent up to now is 15.3 secs Computing kpt #: 39 total cpu time spent up to now is 15.6 secs Computing kpt #: 40 total cpu time spent up to now is 15.8 secs Computing kpt #: 41 total cpu time spent up to now is 16.1 secs Computing kpt #: 42 total cpu time spent up to now is 16.4 secs Computing kpt #: 43 total cpu time spent up to now is 16.7 secs Computing kpt #: 44 total cpu time spent up to now is 17.0 secs Computing kpt #: 45 total cpu time spent up to now is 17.2 secs Computing kpt #: 46 total cpu time spent up to now is 17.5 secs Computing kpt #: 47 total cpu time spent up to now is 17.8 secs Computing kpt #: 48 total cpu time spent up to now is 18.1 secs Computing kpt #: 49 total cpu time spent up to now is 18.4 secs Computing kpt #: 50 total cpu time spent up to now is 18.7 secs Computing kpt #: 51 total cpu time spent up to now is 18.9 secs Computing kpt #: 52 total cpu time spent up to now is 19.2 secs Computing kpt #: 53 total cpu time spent up to now is 19.5 secs Computing kpt #: 54 total cpu time spent up to now is 19.8 secs Computing kpt #: 55 total cpu time spent up to now is 20.1 secs Computing kpt #: 56 total cpu time spent up to now is 20.3 secs Computing kpt #: 57 total cpu time spent up to now is 20.6 secs Computing kpt #: 58 total cpu time spent up to now is 20.9 secs Computing kpt #: 59 total cpu time spent up to now is 21.2 secs Computing kpt #: 60 total cpu time spent up to now is 21.5 secs Computing kpt #: 61 total cpu time spent up to now is 21.8 secs Computing kpt #: 62 total cpu time spent up to now is 22.0 secs Computing kpt #: 63 total cpu time spent up to now is 22.3 secs Computing kpt #: 64 total cpu time spent up to now is 22.6 secs Computing kpt #: 65 total cpu time spent up to now is 22.9 secs Computing kpt #: 66 total cpu time spent up to now is 23.2 secs Computing kpt #: 67 total cpu time spent up to now is 23.5 secs Computing kpt #: 68 total cpu time spent up to now is 23.7 secs Computing kpt #: 69 total cpu time spent up to now is 24.0 secs Computing kpt #: 70 total cpu time spent up to now is 24.3 secs Computing kpt #: 71 total cpu time spent up to now is 24.6 secs Computing kpt #: 72 total cpu time spent up to now is 24.9 secs Computing kpt #: 73 total cpu time spent up to now is 25.2 secs Computing kpt #: 74 total cpu time spent up to now is 25.4 secs Computing kpt #: 75 total cpu time spent up to now is 25.7 secs Computing kpt #: 76 total cpu time spent up to now is 26.0 secs Computing kpt #: 77 total cpu time spent up to now is 26.3 secs Computing kpt #: 78 total cpu time spent up to now is 26.6 secs Computing kpt #: 79 total cpu time spent up to now is 26.9 secs Computing kpt #: 80 total cpu time spent up to now is 27.2 secs Computing kpt #: 81 total cpu time spent up to now is 27.5 secs Computing kpt #: 82 total cpu time spent up to now is 27.8 secs Computing kpt #: 83 total cpu time spent up to now is 28.0 secs Computing kpt #: 84 total cpu time spent up to now is 28.3 secs Computing kpt #: 85 total cpu time spent up to now is 28.6 secs Computing kpt #: 86 total cpu time spent up to now is 28.9 secs Computing kpt #: 87 total cpu time spent up to now is 29.2 secs Computing kpt #: 88 total cpu time spent up to now is 29.5 secs Computing kpt #: 89 total cpu time spent up to now is 29.8 secs Computing kpt #: 90 total cpu time spent up to now is 30.1 secs Computing kpt #: 91 total cpu time spent up to now is 30.4 secs Computing kpt #: 92 total cpu time spent up to now is 30.7 secs Computing kpt #: 93 total cpu time spent up to now is 31.0 secs Computing kpt #: 94 total cpu time spent up to now is 31.3 secs Computing kpt #: 95 total cpu time spent up to now is 31.6 secs Computing kpt #: 96 total cpu time spent up to now is 31.9 secs Computing kpt #: 97 total cpu time spent up to now is 32.2 secs Computing kpt #: 98 total cpu time spent up to now is 32.5 secs Computing kpt #: 99 total cpu time spent up to now is 32.8 secs Computing kpt #: 100 total cpu time spent up to now is 33.1 secs Computing kpt #: 101 total cpu time spent up to now is 33.4 secs Computing kpt #: 102 total cpu time spent up to now is 33.7 secs Computing kpt #: 103 total cpu time spent up to now is 34.0 secs Computing kpt #: 104 total cpu time spent up to now is 34.4 secs Computing kpt #: 105 total cpu time spent up to now is 34.7 secs Computing kpt #: 106 total cpu time spent up to now is 35.0 secs Computing kpt #: 107 total cpu time spent up to now is 35.3 secs Computing kpt #: 108 total cpu time spent up to now is 35.6 secs Computing kpt #: 109 total cpu time spent up to now is 35.9 secs Computing kpt #: 110 total cpu time spent up to now is 36.3 secs Computing kpt #: 111 total cpu time spent up to now is 36.6 secs Computing kpt #: 112 total cpu time spent up to now is 36.9 secs Computing kpt #: 113 total cpu time spent up to now is 37.2 secs Computing kpt #: 114 total cpu time spent up to now is 37.6 secs Computing kpt #: 115 total cpu time spent up to now is 37.9 secs Computing kpt #: 116 total cpu time spent up to now is 38.2 secs Computing kpt #: 117 total cpu time spent up to now is 38.6 secs Computing kpt #: 118 total cpu time spent up to now is 38.9 secs Computing kpt #: 119 total cpu time spent up to now is 39.2 secs Computing kpt #: 120 total cpu time spent up to now is 39.5 secs Computing kpt #: 121 total cpu time spent up to now is 39.8 secs Computing kpt #: 122 total cpu time spent up to now is 40.2 secs Computing kpt #: 123 total cpu time spent up to now is 40.5 secs Computing kpt #: 124 total cpu time spent up to now is 40.8 secs Computing kpt #: 125 total cpu time spent up to now is 41.1 secs Computing kpt #: 126 total cpu time spent up to now is 41.4 secs Computing kpt #: 127 total cpu time spent up to now is 41.8 secs Computing kpt #: 128 total cpu time spent up to now is 42.1 secs Computing kpt #: 129 total cpu time spent up to now is 42.4 secs Computing kpt #: 130 total cpu time spent up to now is 42.7 secs Computing kpt #: 131 total cpu time spent up to now is 43.0 secs Computing kpt #: 132 total cpu time spent up to now is 43.3 secs Computing kpt #: 133 total cpu time spent up to now is 43.6 secs Computing kpt #: 134 total cpu time spent up to now is 43.9 secs Computing kpt #: 135 total cpu time spent up to now is 44.2 secs Computing kpt #: 136 total cpu time spent up to now is 44.5 secs Computing kpt #: 137 total cpu time spent up to now is 44.8 secs Computing kpt #: 138 total cpu time spent up to now is 45.1 secs Computing kpt #: 139 total cpu time spent up to now is 45.4 secs Computing kpt #: 140 total cpu time spent up to now is 45.7 secs Computing kpt #: 141 total cpu time spent up to now is 46.0 secs Computing kpt #: 142 total cpu time spent up to now is 46.3 secs Computing kpt #: 143 total cpu time spent up to now is 46.6 secs Computing kpt #: 144 total cpu time spent up to now is 46.9 secs Computing kpt #: 145 total cpu time spent up to now is 47.2 secs Computing kpt #: 146 total cpu time spent up to now is 47.5 secs Computing kpt #: 147 total cpu time spent up to now is 47.7 secs Computing kpt #: 148 total cpu time spent up to now is 48.0 secs Computing kpt #: 149 total cpu time spent up to now is 48.3 secs Computing kpt #: 150 total cpu time spent up to now is 48.6 secs Computing kpt #: 151 total cpu time spent up to now is 48.9 secs Computing kpt #: 152 total cpu time spent up to now is 49.1 secs Computing kpt #: 153 total cpu time spent up to now is 49.4 secs Computing kpt #: 154 total cpu time spent up to now is 49.7 secs Computing kpt #: 155 total cpu time spent up to now is 49.9 secs Computing kpt #: 156 total cpu time spent up to now is 50.2 secs Computing kpt #: 157 total cpu time spent up to now is 50.5 secs Computing kpt #: 158 total cpu time spent up to now is 50.8 secs Computing kpt #: 159 total cpu time spent up to now is 51.0 secs Computing kpt #: 160 total cpu time spent up to now is 51.3 secs Computing kpt #: 161 total cpu time spent up to now is 51.6 secs Computing kpt #: 162 total cpu time spent up to now is 51.9 secs Computing kpt #: 163 total cpu time spent up to now is 52.1 secs Computing kpt #: 164 total cpu time spent up to now is 52.4 secs Computing kpt #: 165 total cpu time spent up to now is 52.7 secs Computing kpt #: 166 total cpu time spent up to now is 53.0 secs Computing kpt #: 167 total cpu time spent up to now is 53.3 secs Computing kpt #: 168 total cpu time spent up to now is 53.7 secs Computing kpt #: 169 total cpu time spent up to now is 54.0 secs Computing kpt #: 170 total cpu time spent up to now is 54.3 secs Computing kpt #: 171 total cpu time spent up to now is 54.6 secs Computing kpt #: 172 total cpu time spent up to now is 55.0 secs Computing kpt #: 173 total cpu time spent up to now is 55.3 secs Computing kpt #: 174 total cpu time spent up to now is 55.7 secs Computing kpt #: 175 total cpu time spent up to now is 56.1 secs Computing kpt #: 176 total cpu time spent up to now is 56.5 secs Computing kpt #: 177 total cpu time spent up to now is 57.0 secs Computing kpt #: 178 total cpu time spent up to now is 57.6 secs Computing kpt #: 179 total cpu time spent up to now is 58.1 secs Computing kpt #: 180 total cpu time spent up to now is 58.6 secs Computing kpt #: 181 total cpu time spent up to now is 59.0 secs Computing kpt #: 182 total cpu time spent up to now is 59.5 secs Computing kpt #: 183 total cpu time spent up to now is 60.0 secs Computing kpt #: 184 total cpu time spent up to now is 60.5 secs Computing kpt #: 185 total cpu time spent up to now is 60.9 secs Computing kpt #: 186 total cpu time spent up to now is 61.4 secs Computing kpt #: 187 total cpu time spent up to now is 61.8 secs Computing kpt #: 188 total cpu time spent up to now is 62.3 secs Computing kpt #: 189 total cpu time spent up to now is 62.8 secs Computing kpt #: 190 total cpu time spent up to now is 63.3 secs Computing kpt #: 191 total cpu time spent up to now is 63.7 secs Computing kpt #: 192 total cpu time spent up to now is 64.2 secs Computing kpt #: 193 total cpu time spent up to now is 64.7 secs Computing kpt #: 194 total cpu time spent up to now is 65.2 secs Computing kpt #: 195 total cpu time spent up to now is 65.6 secs Computing kpt #: 196 total cpu time spent up to now is 66.1 secs Computing kpt #: 197 total cpu time spent up to now is 66.5 secs Computing kpt #: 198 total cpu time spent up to now is 67.0 secs Computing kpt #: 199 total cpu time spent up to now is 67.5 secs Computing kpt #: 200 total cpu time spent up to now is 68.0 secs Computing kpt #: 201 total cpu time spent up to now is 68.5 secs Computing kpt #: 202 total cpu time spent up to now is 68.9 secs Computing kpt #: 203 total cpu time spent up to now is 69.3 secs Computing kpt #: 204 total cpu time spent up to now is 69.6 secs Computing kpt #: 205 total cpu time spent up to now is 70.1 secs Computing kpt #: 206 total cpu time spent up to now is 70.6 secs Computing kpt #: 207 total cpu time spent up to now is 71.0 secs Computing kpt #: 208 total cpu time spent up to now is 71.5 secs Computing kpt #: 209 total cpu time spent up to now is 72.1 secs Computing kpt #: 210 total cpu time spent up to now is 72.6 secs Computing kpt #: 211 total cpu time spent up to now is 72.9 secs Computing kpt #: 212 total cpu time spent up to now is 73.3 secs Computing kpt #: 213 total cpu time spent up to now is 73.6 secs Computing kpt #: 214 total cpu time spent up to now is 74.0 secs Computing kpt #: 215 total cpu time spent up to now is 74.5 secs Computing kpt #: 216 total cpu time spent up to now is 74.8 secs Computing kpt #: 217 total cpu time spent up to now is 75.2 secs Computing kpt #: 218 total cpu time spent up to now is 75.6 secs Computing kpt #: 219 total cpu time spent up to now is 76.0 secs Computing kpt #: 220 total cpu time spent up to now is 76.2 secs Computing kpt #: 221 total cpu time spent up to now is 76.6 secs Computing kpt #: 222 total cpu time spent up to now is 76.9 secs Computing kpt #: 223 total cpu time spent up to now is 77.2 secs Computing kpt #: 224 total cpu time spent up to now is 77.6 secs Computing kpt #: 225 total cpu time spent up to now is 77.8 secs Computing kpt #: 226 total cpu time spent up to now is 78.1 secs Computing kpt #: 227 total cpu time spent up to now is 78.4 secs Computing kpt #: 228 total cpu time spent up to now is 78.7 secs Computing kpt #: 229 total cpu time spent up to now is 79.0 secs Computing kpt #: 230 total cpu time spent up to now is 79.3 secs Computing kpt #: 231 total cpu time spent up to now is 79.5 secs Computing kpt #: 232 total cpu time spent up to now is 79.8 secs Computing kpt #: 233 total cpu time spent up to now is 80.1 secs Computing kpt #: 234 total cpu time spent up to now is 80.4 secs Computing kpt #: 235 total cpu time spent up to now is 80.6 secs Computing kpt #: 236 total cpu time spent up to now is 80.9 secs Computing kpt #: 237 total cpu time spent up to now is 81.2 secs Computing kpt #: 238 total cpu time spent up to now is 81.5 secs Computing kpt #: 239 total cpu time spent up to now is 81.7 secs Computing kpt #: 240 total cpu time spent up to now is 82.0 secs Computing kpt #: 241 total cpu time spent up to now is 82.3 secs Computing kpt #: 242 total cpu time spent up to now is 82.6 secs Computing kpt #: 243 total cpu time spent up to now is 82.8 secs Computing kpt #: 244 total cpu time spent up to now is 83.1 secs Computing kpt #: 245 total cpu time spent up to now is 83.4 secs Computing kpt #: 246 total cpu time spent up to now is 83.7 secs Computing kpt #: 247 total cpu time spent up to now is 84.0 secs Computing kpt #: 248 total cpu time spent up to now is 84.2 secs Computing kpt #: 249 total cpu time spent up to now is 84.5 secs Computing kpt #: 250 total cpu time spent up to now is 84.8 secs Computing kpt #: 251 total cpu time spent up to now is 85.1 secs Computing kpt #: 252 total cpu time spent up to now is 85.4 secs Computing kpt #: 253 total cpu time spent up to now is 85.7 secs Computing kpt #: 254 total cpu time spent up to now is 85.9 secs Computing kpt #: 255 total cpu time spent up to now is 86.2 secs Computing kpt #: 256 total cpu time spent up to now is 86.5 secs Computing kpt #: 257 total cpu time spent up to now is 86.8 secs Computing kpt #: 258 total cpu time spent up to now is 87.1 secs Computing kpt #: 259 total cpu time spent up to now is 87.4 secs Computing kpt #: 260 total cpu time spent up to now is 87.7 secs Computing kpt #: 261 total cpu time spent up to now is 88.0 secs Computing kpt #: 262 total cpu time spent up to now is 88.3 secs Computing kpt #: 263 total cpu time spent up to now is 88.6 secs Computing kpt #: 264 total cpu time spent up to now is 90.1 secs Computing kpt #: 265 total cpu time spent up to now is 90.4 secs Computing kpt #: 266 total cpu time spent up to now is 90.7 secs Computing kpt #: 267 total cpu time spent up to now is 91.0 secs Computing kpt #: 268 total cpu time spent up to now is 91.3 secs Computing kpt #: 269 total cpu time spent up to now is 91.6 secs Computing kpt #: 270 total cpu time spent up to now is 91.9 secs Computing kpt #: 271 total cpu time spent up to now is 92.2 secs Computing kpt #: 272 total cpu time spent up to now is 92.5 secs Computing kpt #: 273 total cpu time spent up to now is 92.8 secs Computing kpt #: 274 total cpu time spent up to now is 93.1 secs Computing kpt #: 275 total cpu time spent up to now is 93.4 secs Computing kpt #: 276 total cpu time spent up to now is 93.7 secs Computing kpt #: 277 total cpu time spent up to now is 94.1 secs Computing kpt #: 278 total cpu time spent up to now is 94.4 secs Computing kpt #: 279 total cpu time spent up to now is 94.7 secs Computing kpt #: 280 total cpu time spent up to now is 95.0 secs Computing kpt #: 281 total cpu time spent up to now is 95.3 secs Computing kpt #: 282 total cpu time spent up to now is 95.6 secs Computing kpt #: 283 total cpu time spent up to now is 96.0 secs Computing kpt #: 284 total cpu time spent up to now is 96.3 secs Computing kpt #: 285 total cpu time spent up to now is 96.6 secs Computing kpt #: 286 total cpu time spent up to now is 96.9 secs Computing kpt #: 287 total cpu time spent up to now is 97.2 secs Computing kpt #: 288 total cpu time spent up to now is 97.6 secs Computing kpt #: 289 total cpu time spent up to now is 97.9 secs Computing kpt #: 290 total cpu time spent up to now is 98.2 secs Computing kpt #: 291 total cpu time spent up to now is 98.6 secs Computing kpt #: 292 total cpu time spent up to now is 98.9 secs Computing kpt #: 293 total cpu time spent up to now is 99.2 secs Computing kpt #: 294 total cpu time spent up to now is 99.5 secs Computing kpt #: 295 total cpu time spent up to now is 99.9 secs Computing kpt #: 296 total cpu time spent up to now is 100.2 secs Computing kpt #: 297 total cpu time spent up to now is 100.5 secs Computing kpt #: 298 total cpu time spent up to now is 100.8 secs Computing kpt #: 299 total cpu time spent up to now is 101.2 secs Computing kpt #: 300 total cpu time spent up to now is 101.5 secs Computing kpt #: 301 total cpu time spent up to now is 101.8 secs Computing kpt #: 302 total cpu time spent up to now is 102.1 secs Computing kpt #: 303 total cpu time spent up to now is 102.4 secs Computing kpt #: 304 total cpu time spent up to now is 102.7 secs Computing kpt #: 305 total cpu time spent up to now is 103.0 secs Computing kpt #: 306 total cpu time spent up to now is 103.3 secs Computing kpt #: 307 total cpu time spent up to now is 103.6 secs Computing kpt #: 308 total cpu time spent up to now is 104.5 secs Computing kpt #: 309 total cpu time spent up to now is 104.8 secs Computing kpt #: 310 total cpu time spent up to now is 105.1 secs Computing kpt #: 311 total cpu time spent up to now is 105.3 secs Computing kpt #: 312 total cpu time spent up to now is 105.6 secs Computing kpt #: 313 total cpu time spent up to now is 105.9 secs Computing kpt #: 314 total cpu time spent up to now is 106.2 secs Computing kpt #: 315 total cpu time spent up to now is 106.5 secs Computing kpt #: 316 total cpu time spent up to now is 106.8 secs Computing kpt #: 317 total cpu time spent up to now is 107.0 secs Computing kpt #: 318 total cpu time spent up to now is 107.3 secs Computing kpt #: 319 total cpu time spent up to now is 107.6 secs Computing kpt #: 320 total cpu time spent up to now is 107.9 secs Computing kpt #: 321 total cpu time spent up to now is 108.1 secs Computing kpt #: 322 total cpu time spent up to now is 108.4 secs Computing kpt #: 323 total cpu time spent up to now is 108.7 secs Computing kpt #: 324 total cpu time spent up to now is 109.0 secs Computing kpt #: 325 total cpu time spent up to now is 109.2 secs Computing kpt #: 326 total cpu time spent up to now is 109.5 secs Computing kpt #: 327 total cpu time spent up to now is 109.8 secs Computing kpt #: 328 total cpu time spent up to now is 110.1 secs Computing kpt #: 329 total cpu time spent up to now is 110.3 secs Computing kpt #: 330 total cpu time spent up to now is 110.6 secs Computing kpt #: 331 total cpu time spent up to now is 110.9 secs Computing kpt #: 332 total cpu time spent up to now is 111.2 secs Computing kpt #: 333 total cpu time spent up to now is 111.5 secs Computing kpt #: 334 total cpu time spent up to now is 111.7 secs Computing kpt #: 335 total cpu time spent up to now is 112.0 secs Computing kpt #: 336 total cpu time spent up to now is 112.3 secs Computing kpt #: 337 total cpu time spent up to now is 112.6 secs Computing kpt #: 338 total cpu time spent up to now is 112.8 secs Computing kpt #: 339 total cpu time spent up to now is 113.1 secs Computing kpt #: 340 total cpu time spent up to now is 113.4 secs Computing kpt #: 341 total cpu time spent up to now is 113.6 secs Computing kpt #: 342 total cpu time spent up to now is 113.9 secs Computing kpt #: 343 total cpu time spent up to now is 114.2 secs Computing kpt #: 344 total cpu time spent up to now is 114.5 secs Computing kpt #: 345 total cpu time spent up to now is 114.7 secs Computing kpt #: 346 total cpu time spent up to now is 115.0 secs Computing kpt #: 347 total cpu time spent up to now is 115.3 secs Computing kpt #: 348 total cpu time spent up to now is 115.6 secs Computing kpt #: 349 total cpu time spent up to now is 115.9 secs Computing kpt #: 350 total cpu time spent up to now is 116.1 secs Computing kpt #: 351 total cpu time spent up to now is 116.4 secs Computing kpt #: 352 total cpu time spent up to now is 116.7 secs Computing kpt #: 353 total cpu time spent up to now is 117.0 secs Computing kpt #: 354 total cpu time spent up to now is 117.3 secs Computing kpt #: 355 total cpu time spent up to now is 117.5 secs Computing kpt #: 356 total cpu time spent up to now is 117.8 secs Computing kpt #: 357 total cpu time spent up to now is 118.1 secs Computing kpt #: 358 total cpu time spent up to now is 118.4 secs Computing kpt #: 359 total cpu time spent up to now is 118.7 secs Computing kpt #: 360 total cpu time spent up to now is 119.0 secs Computing kpt #: 361 total cpu time spent up to now is 119.3 secs Computing kpt #: 362 total cpu time spent up to now is 119.6 secs Computing kpt #: 363 total cpu time spent up to now is 119.9 secs Computing kpt #: 364 total cpu time spent up to now is 120.1 secs Computing kpt #: 365 total cpu time spent up to now is 120.4 secs Computing kpt #: 366 total cpu time spent up to now is 120.7 secs Computing kpt #: 367 total cpu time spent up to now is 121.0 secs Computing kpt #: 368 total cpu time spent up to now is 121.3 secs Computing kpt #: 369 total cpu time spent up to now is 121.6 secs Computing kpt #: 370 total cpu time spent up to now is 121.9 secs Computing kpt #: 371 total cpu time spent up to now is 122.2 secs Computing kpt #: 372 total cpu time spent up to now is 122.4 secs Computing kpt #: 373 total cpu time spent up to now is 122.7 secs Computing kpt #: 374 total cpu time spent up to now is 123.0 secs Computing kpt #: 375 total cpu time spent up to now is 123.3 secs Computing kpt #: 376 total cpu time spent up to now is 123.5 secs Computing kpt #: 377 total cpu time spent up to now is 123.9 secs Computing kpt #: 378 total cpu time spent up to now is 124.1 secs Computing kpt #: 379 total cpu time spent up to now is 124.4 secs Computing kpt #: 380 total cpu time spent up to now is 124.7 secs Computing kpt #: 381 total cpu time spent up to now is 125.0 secs Computing kpt #: 382 total cpu time spent up to now is 125.2 secs Computing kpt #: 383 total cpu time spent up to now is 125.5 secs Computing kpt #: 384 total cpu time spent up to now is 125.9 secs Computing kpt #: 385 total cpu time spent up to now is 126.2 secs Computing kpt #: 386 total cpu time spent up to now is 126.5 secs Computing kpt #: 387 total cpu time spent up to now is 126.8 secs Computing kpt #: 388 total cpu time spent up to now is 127.2 secs Computing kpt #: 389 total cpu time spent up to now is 127.5 secs Computing kpt #: 390 total cpu time spent up to now is 127.9 secs Computing kpt #: 391 total cpu time spent up to now is 128.3 secs Computing kpt #: 392 total cpu time spent up to now is 128.8 secs Computing kpt #: 393 total cpu time spent up to now is 129.3 secs Computing kpt #: 394 total cpu time spent up to now is 129.8 secs Computing kpt #: 395 total cpu time spent up to now is 130.2 secs Computing kpt #: 396 total cpu time spent up to now is 130.7 secs Computing kpt #: 397 total cpu time spent up to now is 131.0 secs Computing kpt #: 398 total cpu time spent up to now is 131.3 secs Computing kpt #: 399 total cpu time spent up to now is 131.6 secs Computing kpt #: 400 total cpu time spent up to now is 131.9 secs Computing kpt #: 401 total cpu time spent up to now is 132.2 secs Computing kpt #: 402 total cpu time spent up to now is 132.5 secs Computing kpt #: 403 total cpu time spent up to now is 132.7 secs Computing kpt #: 404 total cpu time spent up to now is 133.0 secs Computing kpt #: 405 total cpu time spent up to now is 133.3 secs Computing kpt #: 406 total cpu time spent up to now is 133.6 secs Computing kpt #: 407 total cpu time spent up to now is 133.9 secs Computing kpt #: 408 total cpu time spent up to now is 134.2 secs Computing kpt #: 409 total cpu time spent up to now is 134.5 secs Computing kpt #: 410 total cpu time spent up to now is 134.8 secs Computing kpt #: 411 total cpu time spent up to now is 135.0 secs Computing kpt #: 412 total cpu time spent up to now is 135.3 secs Computing kpt #: 413 total cpu time spent up to now is 135.6 secs Computing kpt #: 414 total cpu time spent up to now is 135.9 secs Computing kpt #: 415 total cpu time spent up to now is 136.1 secs Computing kpt #: 416 total cpu time spent up to now is 136.4 secs Computing kpt #: 417 total cpu time spent up to now is 136.7 secs Computing kpt #: 418 total cpu time spent up to now is 137.0 secs ethr = 4.17E-08, avg # of iterations = 20.5 total cpu time spent up to now is 137.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2331 PWs) bands (ev): -42.7717 -42.7717 -14.8142 -14.8142 -14.6119 -14.6119 -14.5347 -14.5347 -11.7256 -11.7256 -9.4620 -9.4620 2.1881 2.1881 5.6040 5.6040 5.6256 5.6256 6.3236 6.3236 6.4922 6.4922 6.5170 6.5170 11.5540 11.5540 15.1093 15.1093 17.0239 17.0239 22.4143 22.4143 k = 0.0077-0.0133-0.0081 ( 2337 PWs) bands (ev): -42.7717 -42.7717 -14.8142 -14.8142 -14.6121 -14.6121 -14.5349 -14.5349 -11.7248 -11.7248 -9.4618 -9.4618 2.1889 2.1889 5.6006 5.6006 5.6227 5.6227 6.3262 6.3262 6.4901 6.4901 6.5150 6.5150 11.5575 11.5575 15.1120 15.1120 17.0252 17.0252 22.4112 22.4112 k = 0.0154-0.0267-0.0161 ( 2335 PWs) bands (ev): -42.7716 -42.7716 -14.8141 -14.8141 -14.6123 -14.6123 -14.5353 -14.5353 -11.7225 -11.7225 -9.4612 -9.4612 2.1913 2.1913 5.5881 5.5881 5.6166 5.6166 6.3334 6.3334 6.4828 6.4828 6.5107 6.5107 11.5683 11.5683 15.1201 15.1201 17.0293 17.0293 22.3975 22.3975 k = 0.0231-0.0400-0.0242 ( 2337 PWs) bands (ev): -42.7715 -42.7715 -14.8139 -14.8139 -14.6128 -14.6128 -14.5360 -14.5360 -11.7185 -11.7185 -9.4603 -9.4603 2.1954 2.1954 5.5640 5.5640 5.6105 5.6105 6.3444 6.3444 6.4683 6.4683 6.5064 6.5064 11.5861 11.5861 15.1336 15.1336 17.0359 17.0359 22.3681 22.3681 k = 0.0308-0.0534-0.0323 ( 2335 PWs) bands (ev): -42.7713 -42.7713 -14.8137 -14.8137 -14.6134 -14.6134 -14.5369 -14.5369 -11.7130 -11.7130 -9.4590 -9.4590 2.2009 2.2009 5.5297 5.5297 5.6041 5.6041 6.3569 6.3569 6.4472 6.4472 6.5029 6.5029 11.6107 11.6107 15.1523 15.1523 17.0453 17.0453 22.3247 22.3247 k = 0.0385-0.0667-0.0404 ( 2333 PWs) bands (ev): -42.7711 -42.7711 -14.8134 -14.8134 -14.6142 -14.6142 -14.5381 -14.5381 -11.7059 -11.7059 -9.4573 -9.4573 2.2081 2.2081 5.4871 5.4871 5.5969 5.5969 6.3649 6.3649 6.4250 6.4250 6.4996 6.4996 11.6419 11.6419 15.1762 15.1762 17.0571 17.0571 22.2695 22.2695 k = 0.0462-0.0800-0.0484 ( 2331 PWs) bands (ev): -42.7708 -42.7708 -14.8130 -14.8130 -14.6152 -14.6152 -14.5395 -14.5395 -11.6973 -11.6973 -9.4552 -9.4552 2.2168 2.2168 5.4375 5.4375 5.5884 5.5884 6.3510 6.3510 6.4191 6.4191 6.4963 6.4963 11.6794 11.6794 15.2052 15.2052 17.0715 17.0715 22.2043 22.2043 k = 0.0538-0.0934-0.0565 ( 2337 PWs) bands (ev): -42.7706 -42.7706 -14.8126 -14.8126 -14.6165 -14.6165 -14.5412 -14.5412 -11.6872 -11.6872 -9.4528 -9.4528 2.2270 2.2270 5.3818 5.3818 5.5787 5.5787 6.3132 6.3132 6.4309 6.4309 6.4928 6.4928 11.7229 11.7229 15.2390 15.2390 17.0882 17.0882 22.1306 22.1306 k = 0.0615-0.1067-0.0646 ( 2336 PWs) bands (ev): -42.7702 -42.7702 -14.8122 -14.8122 -14.6179 -14.6179 -14.5431 -14.5431 -11.6755 -11.6755 -9.4500 -9.4500 2.2387 2.2387 5.3210 5.3210 5.5677 5.5677 6.2646 6.2646 6.4472 6.4472 6.4894 6.4894 11.7720 11.7720 15.2776 15.2776 17.1072 17.1072 22.0496 22.0496 k = 0.0692-0.1201-0.0726 ( 2336 PWs) bands (ev): -42.7698 -42.7698 -14.8117 -14.8117 -14.6195 -14.6195 -14.5452 -14.5452 -11.6623 -11.6623 -9.4469 -9.4469 2.2519 2.2519 5.2556 5.2556 5.5554 5.5554 6.2090 6.2090 6.4624 6.4624 6.4875 6.4875 11.8262 11.8262 15.3206 15.3206 17.1284 17.1284 21.9626 21.9626 k = 0.0769-0.1334-0.0807 ( 2336 PWs) bands (ev): -42.7694 -42.7694 -14.8112 -14.8112 -14.6213 -14.6213 -14.5474 -14.5474 -11.6476 -11.6476 -9.4434 -9.4434 2.2665 2.2665 5.1863 5.1863 5.5418 5.5418 6.1481 6.1481 6.4695 6.4695 6.4928 6.4928 11.8852 11.8852 15.3678 15.3678 17.1516 17.1516 21.8707 21.8707 k = 0.0846-0.1467-0.0888 ( 2336 PWs) bands (ev): -42.7689 -42.7689 -14.8107 -14.8107 -14.6233 -14.6233 -14.5497 -14.5497 -11.6315 -11.6315 -9.4396 -9.4396 2.2824 2.2824 5.1135 5.1135 5.5271 5.5271 6.0824 6.0824 6.4672 6.4672 6.5060 6.5060 11.9487 11.9487 15.4190 15.4190 17.1766 17.1766 21.7750 21.7750 k = 0.0923-0.1601-0.0968 ( 2337 PWs) bands (ev): -42.7684 -42.7684 -14.8103 -14.8103 -14.6256 -14.6256 -14.5521 -14.5521 -11.6139 -11.6139 -9.4355 -9.4355 2.2996 2.2996 5.0375 5.0375 5.5113 5.5113 6.0127 6.0127 6.4619 6.4619 6.5205 6.5205 12.0161 12.0161 15.4740 15.4740 17.2032 17.2032 21.6764 21.6764 k = 0.1000-0.1734-0.1049 ( 2337 PWs) bands (ev): -42.7679 -42.7679 -14.8098 -14.8098 -14.6280 -14.6280 -14.5546 -14.5546 -11.5949 -11.5949 -9.4310 -9.4310 2.3181 2.3181 4.9588 4.9588 5.4943 5.4943 5.9394 5.9394 6.4554 6.4554 6.5341 6.5341 12.0872 12.0872 15.5323 15.5323 17.2313 17.2313 21.5758 21.5758 k = 0.1077-0.1868-0.1130 ( 2337 PWs) bands (ev): -42.7673 -42.7673 -14.8094 -14.8094 -14.6306 -14.6306 -14.5572 -14.5572 -11.5745 -11.5745 -9.4263 -9.4263 2.3378 2.3378 4.8774 4.8774 5.4764 5.4764 5.8632 5.8632 6.4481 6.4481 6.5464 6.5464 12.1615 12.1615 15.5936 15.5936 17.2606 17.2606 21.4738 21.4738 k = 0.1154-0.2001-0.1211 ( 2342 PWs) bands (ev): -42.7667 -42.7667 -14.8091 -14.8091 -14.6334 -14.6334 -14.5598 -14.5598 -11.5527 -11.5527 -9.4213 -9.4213 2.3585 2.3585 4.7938 4.7938 5.4575 5.4575 5.7844 5.7844 6.4402 6.4402 6.5571 6.5571 12.2388 12.2388 15.6577 15.6577 17.2908 17.2908 21.3711 21.3711 k = 0.1231-0.2134-0.1291 ( 2341 PWs) bands (ev): -42.7660 -42.7660 -14.8089 -14.8089 -14.6363 -14.6363 -14.5624 -14.5624 -11.5296 -11.5296 -9.4160 -9.4160 2.3803 2.3803 4.7082 4.7082 5.4377 5.4377 5.7036 5.7036 6.4317 6.4317 6.5662 6.5662 12.3186 12.3186 15.7241 15.7241 17.3217 17.3217 21.2683 21.2683 k = 0.1308-0.2268-0.1372 ( 2339 PWs) bands (ev): -42.7653 -42.7653 -14.8087 -14.8087 -14.6394 -14.6394 -14.5649 -14.5649 -11.5053 -11.5053 -9.4104 -9.4104 2.4029 2.4029 4.6207 4.6207 5.4171 5.4171 5.6211 5.6211 6.4226 6.4226 6.5736 6.5736 12.4009 12.4009 15.7925 15.7925 17.3529 17.3529 21.1661 21.1661 k = 0.1385-0.2401-0.1453 ( 2339 PWs) bands (ev): -42.7646 -42.7646 -14.8088 -14.8088 -14.6426 -14.6426 -14.5674 -14.5674 -11.4796 -11.4796 -9.4046 -9.4046 2.4262 2.4262 4.5317 4.5317 5.3957 5.3957 5.5374 5.5374 6.4130 6.4130 6.5792 6.5792 12.4852 12.4852 15.8625 15.8625 17.3842 17.3842 21.0647 21.0647 k = 0.1462-0.2535-0.1533 ( 2345 PWs) bands (ev): -42.7639 -42.7639 -14.8091 -14.8091 -14.6459 -14.6459 -14.5699 -14.5699 -11.4527 -11.4527 -9.3987 -9.3987 2.4502 2.4502 4.4413 4.4413 5.3736 5.3736 5.4530 5.4530 6.4029 6.4029 6.5832 6.5832 12.5714 12.5714 15.9335 15.9335 17.4151 17.4151 20.9646 20.9646 k = 0.1538-0.2668-0.1614 ( 2343 PWs) bands (ev): -42.7631 -42.7631 -14.8095 -14.8095 -14.6492 -14.6492 -14.5723 -14.5723 -11.4246 -11.4246 -9.3925 -9.3925 2.4747 2.4747 4.3498 4.3498 5.3496 5.3496 5.3693 5.3693 6.3924 6.3924 6.5854 6.5854 12.6591 12.6591 16.0053 16.0053 17.4454 17.4454 20.8662 20.8662 k = 0.1615-0.2802-0.1695 ( 2343 PWs) bands (ev): -42.7623 -42.7623 -14.8102 -14.8102 -14.6524 -14.6524 -14.5746 -14.5746 -11.3954 -11.3954 -9.3861 -9.3861 2.4995 2.4995 4.2574 4.2574 5.2818 5.2818 5.3290 5.3290 6.3814 6.3814 6.5859 6.5859 12.7483 12.7483 16.0773 16.0773 17.4745 17.4745 20.7698 20.7698 k = 0.1692-0.2935-0.1775 ( 2345 PWs) bands (ev): -42.7614 -42.7614 -14.8112 -14.8112 -14.6557 -14.6557 -14.5768 -14.5768 -11.3651 -11.3651 -9.3796 -9.3796 2.5243 2.5243 4.1643 4.1643 5.1975 5.1975 5.3050 5.3050 6.3700 6.3700 6.5848 6.5848 12.8388 12.8388 16.1490 16.1490 17.5022 17.5022 20.6758 20.6758 k = 0.1769-0.3068-0.1856 ( 2346 PWs) bands (ev): -42.7606 -42.7606 -14.8126 -14.8126 -14.6588 -14.6588 -14.5789 -14.5789 -11.3336 -11.3336 -9.3730 -9.3730 2.5489 2.5489 4.0707 4.0707 5.1137 5.1137 5.2809 5.2809 6.3581 6.3581 6.5820 6.5820 12.9303 12.9303 16.2201 16.2201 17.5280 17.5280 20.5844 20.5844 k = 0.1846-0.3202-0.1937 ( 2346 PWs) bands (ev): -42.7597 -42.7597 -14.8143 -14.8143 -14.6619 -14.6619 -14.5809 -14.5809 -11.3012 -11.3012 -9.3663 -9.3663 2.5731 2.5731 3.9769 3.9769 5.0310 5.0310 5.2565 5.2565 6.3459 6.3459 6.5776 6.5776 13.0228 13.0228 16.2899 16.2899 17.5514 17.5514 20.4961 20.4961 k = 0.1923-0.3335-0.2018 ( 2345 PWs) bands (ev): -42.7588 -42.7588 -14.8164 -14.8164 -14.6647 -14.6647 -14.5828 -14.5828 -11.2678 -11.2678 -9.3595 -9.3595 2.5964 2.5964 3.8833 3.8833 4.9498 4.9498 5.2319 5.2319 6.3334 6.3334 6.5716 6.5716 13.1162 13.1162 16.3580 16.3580 17.5720 17.5720 20.4113 20.4113 k = 0.2000-0.3469-0.2098 ( 2345 PWs) bands (ev): -42.7579 -42.7579 -14.8189 -14.8189 -14.6673 -14.6673 -14.5846 -14.5846 -11.2334 -11.2334 -9.3527 -9.3527 2.6185 2.6185 3.7900 3.7900 4.8706 4.8706 5.2071 5.2071 6.3206 6.3206 6.5641 6.5641 13.2102 13.2102 16.4238 16.4238 17.5894 17.5894 20.3301 20.3301 k = 0.2077-0.3602-0.2179 ( 2351 PWs) bands (ev): -42.7570 -42.7570 -14.8218 -14.8218 -14.6697 -14.6697 -14.5864 -14.5864 -11.1981 -11.1981 -9.3458 -9.3458 2.6389 2.6389 3.6975 3.6975 4.7938 4.7938 5.1821 5.1821 6.3075 6.3075 6.5550 6.5550 13.3048 13.3048 16.4870 16.4870 17.6033 17.6033 20.2531 20.2531 k = 0.2154-0.3735-0.2260 ( 2353 PWs) bands (ev): -42.7561 -42.7561 -14.8252 -14.8252 -14.6718 -14.6718 -14.5880 -14.5880 -11.1620 -11.1620 -9.3390 -9.3390 2.6568 2.6568 3.6062 3.6062 4.7199 4.7199 5.1570 5.1570 6.2942 6.2942 6.5445 6.5445 13.4000 13.4000 16.5470 16.5470 17.6132 17.6132 20.1803 20.1803 k = 0.2231-0.3869-0.2340 ( 2350 PWs) bands (ev): -42.7551 -42.7551 -14.8289 -14.8289 -14.6736 -14.6736 -14.5894 -14.5894 -11.1252 -11.1252 -9.3323 -9.3323 2.6716 2.6716 3.5167 3.5167 4.6495 4.6495 5.1320 5.1320 6.2806 6.2806 6.5326 6.5326 13.4956 13.4956 16.6034 16.6034 17.6190 17.6190 20.1121 20.1121 k = 0.2308-0.4002-0.2421 ( 2350 PWs) bands (ev): -42.7542 -42.7542 -14.8330 -14.8330 -14.6752 -14.6752 -14.5908 -14.5908 -11.0876 -11.0876 -9.3256 -9.3256 2.6823 2.6823 3.4296 3.4296 4.5830 4.5830 5.1069 5.1069 6.2669 6.2669 6.5192 6.5192 13.5915 13.5915 16.6558 16.6558 17.6204 17.6204 20.0485 20.0485 k = 0.2385-0.4136-0.2502 ( 2347 PWs) bands (ev): -42.7532 -42.7532 -14.8375 -14.8375 -14.6764 -14.6764 -14.5920 -14.5920 -11.0493 -11.0493 -9.3191 -9.3191 2.6878 2.6878 3.3458 3.3458 4.5210 4.5210 5.0820 5.0820 6.2531 6.2531 6.5044 6.5044 13.6877 13.6877 16.7038 16.7038 17.6174 17.6174 19.9893 19.9893 k = 0.2462-0.4269-0.2582 ( 2345 PWs) bands (ev): -42.7522 -42.7522 -14.8423 -14.8423 -14.6775 -14.6775 -14.5932 -14.5932 -11.0104 -11.0104 -9.3128 -9.3128 2.6864 2.6864 3.2664 3.2664 4.4642 4.4642 5.0572 5.0572 6.2392 6.2392 6.4882 6.4882 13.7842 13.7842 16.7473 16.7473 17.6098 17.6098 19.9345 19.9345 k = 0.2538-0.4402-0.2663 ( 2349 PWs) bands (ev): -42.7513 -42.7513 -14.8475 -14.8475 -14.6784 -14.6784 -14.5942 -14.5942 -10.9709 -10.9709 -9.3066 -9.3066 2.6766 2.6766 3.1928 3.1928 4.4130 4.4130 5.0326 5.0326 6.2252 6.2252 6.4708 6.4708 13.8808 13.8808 16.7859 16.7859 17.5979 17.5979 19.8837 19.8837 k = 0.2615-0.4536-0.2744 ( 2349 PWs) bands (ev): -42.7503 -42.7503 -14.8530 -14.8530 -14.6791 -14.6791 -14.5951 -14.5951 -10.9309 -10.9309 -9.3007 -9.3007 2.6567 2.6567 3.1262 3.1262 4.3682 4.3682 5.0082 5.0082 6.2112 6.2112 6.4520 6.4520 13.9775 13.9775 16.8196 16.8196 17.5818 17.5818 19.8364 19.8364 k = 0.2692-0.4669-0.2825 ( 2349 PWs) bands (ev): -42.7493 -42.7493 -14.8586 -14.8586 -14.6796 -14.6796 -14.5958 -14.5958 -10.8905 -10.8905 -9.2951 -9.2951 2.6255 2.6255 3.0676 3.0676 4.3302 4.3302 4.9841 4.9841 6.1972 6.1972 6.4319 6.4319 14.0743 14.0743 16.8483 16.8483 17.5619 17.5619 19.7920 19.7920 k = 0.2769-0.4803-0.2905 ( 2351 PWs) bands (ev): -42.7484 -42.7484 -14.8645 -14.8645 -14.6800 -14.6800 -14.5964 -14.5964 -10.8498 -10.8498 -9.2898 -9.2898 2.5830 2.5830 3.0167 3.0167 4.2993 4.2993 4.9604 4.9604 6.1832 6.1832 6.4106 6.4106 14.1710 14.1710 16.8722 16.8722 17.5385 17.5385 19.7501 19.7501 k = 0.2846-0.4936-0.2986 ( 2353 PWs) bands (ev): -42.7474 -42.7474 -14.8705 -14.8705 -14.6803 -14.6803 -14.5969 -14.5969 -10.8087 -10.8087 -9.2848 -9.2848 2.5305 2.5305 2.9723 2.9723 4.2758 4.2758 4.9371 4.9371 6.1694 6.1694 6.3881 6.3881 14.2677 14.2677 16.8914 16.8914 17.5121 17.5121 19.7098 19.7098 k = 0.2923-0.5069-0.3067 ( 2351 PWs) bands (ev): -42.7465 -42.7465 -14.8766 -14.8766 -14.6805 -14.6805 -14.5972 -14.5972 -10.7674 -10.7674 -9.2803 -9.2803 2.4702 2.4702 2.9321 2.9321 4.2599 4.2599 4.9142 4.9142 6.1557 6.1557 6.3644 6.3644 14.3642 14.3642 16.9061 16.9061 17.4833 17.4833 19.6706 19.6706 k = 0.3000-0.5203-0.3147 ( 2353 PWs) bands (ev): -42.7456 -42.7456 -14.8828 -14.8828 -14.6807 -14.6807 -14.5974 -14.5974 -10.7260 -10.7260 -9.2762 -9.2762 2.4046 2.4046 2.8942 2.8942 4.2513 4.2513 4.8918 4.8918 6.1421 6.1421 6.3396 6.3396 14.4604 14.4604 16.9166 16.9166 17.4525 17.4525 19.6315 19.6315 k = 0.3077-0.5336-0.3228 ( 2349 PWs) bands (ev): -42.7446 -42.7446 -14.8890 -14.8890 -14.6808 -14.6808 -14.5975 -14.5975 -10.6845 -10.6845 -9.2726 -9.2726 2.3358 2.3358 2.8568 2.8568 4.2498 4.2498 4.8699 4.8699 6.1287 6.1287 6.3137 6.3137 14.5564 14.5564 16.9233 16.9233 17.4203 17.4203 19.5920 19.5920 k = 0.3154-0.5470-0.3309 ( 2349 PWs) bands (ev): -42.7437 -42.7437 -14.8951 -14.8951 -14.6809 -14.6809 -14.5974 -14.5974 -10.6429 -10.6429 -9.2695 -9.2695 2.2653 2.2653 2.8191 2.8191 4.2549 4.2549 4.8485 4.8485 6.1156 6.1156 6.2866 6.2866 14.6519 14.6519 16.9266 16.9266 17.3872 17.3872 19.5513 19.5513 k = 0.3231-0.5603-0.3389 ( 2347 PWs) bands (ev): -42.7429 -42.7429 -14.9013 -14.9013 -14.6810 -14.6810 -14.5972 -14.5972 -10.6015 -10.6015 -9.2670 -9.2670 2.1943 2.1943 2.7805 2.7805 4.2661 4.2661 4.8278 4.8278 6.1027 6.1027 6.2585 6.2585 14.7469 14.7469 16.9267 16.9267 17.3538 17.3538 19.5089 19.5089 k = 0.3308-0.5736-0.3470 ( 2345 PWs) bands (ev): -42.7420 -42.7420 -14.9074 -14.9074 -14.6811 -14.6811 -14.5969 -14.5969 -10.5602 -10.5602 -9.2650 -9.2650 2.1238 2.1238 2.7410 2.7410 4.2827 4.2827 4.8077 4.8077 6.0900 6.0900 6.2294 6.2294 14.8412 14.8412 16.9243 16.9243 17.3206 17.3206 19.4642 19.4642 k = 0.3385-0.5870-0.3551 ( 2344 PWs) bands (ev): -42.7412 -42.7412 -14.9133 -14.9133 -14.6813 -14.6813 -14.5965 -14.5965 -10.5192 -10.5192 -9.2637 -9.2637 2.0542 2.0542 2.7008 2.7008 4.3040 4.3040 4.7883 4.7883 6.0777 6.0777 6.1994 6.1994 14.9347 14.9347 16.9196 16.9196 17.2882 17.2882 19.4167 19.4167 k = 0.3462-0.6003-0.3632 ( 2345 PWs) bands (ev): -42.7404 -42.7404 -14.9192 -14.9192 -14.6815 -14.6815 -14.5961 -14.5961 -10.4785 -10.4785 -9.2629 -9.2629 1.9861 1.9861 2.6600 2.6600 4.3296 4.3296 4.7695 4.7695 6.0657 6.0657 6.1684 6.1684 15.0272 15.0272 16.9130 16.9130 17.2569 17.2569 19.3661 19.3661 k = 0.3538-0.6137-0.3712 ( 2348 PWs) bands (ev): -42.7396 -42.7396 -14.9250 -14.9250 -14.6817 -14.6817 -14.5955 -14.5955 -10.4383 -10.4383 -9.2629 -9.2629 1.9199 1.9199 2.6190 2.6190 4.3587 4.3587 4.7515 4.7515 6.0540 6.0540 6.1366 6.1366 15.1185 15.1185 16.9049 16.9049 17.2273 17.2273 19.3119 19.3119 k = 0.3615-0.6270-0.3793 ( 2348 PWs) bands (ev): -42.7388 -42.7388 -14.9305 -14.9305 -14.6819 -14.6819 -14.5949 -14.5949 -10.3987 -10.3987 -9.2635 -9.2635 1.8558 1.8558 2.5782 2.5782 4.3909 4.3909 4.7342 4.7342 6.0426 6.0426 6.1041 6.1041 15.2084 15.2084 16.8956 16.8956 17.2000 17.2000 19.2542 19.2542 k = 0.3692-0.6403-0.3874 ( 2349 PWs) bands (ev): -42.7381 -42.7381 -14.9359 -14.9359 -14.6822 -14.6822 -14.5942 -14.5942 -10.3596 -10.3596 -9.2648 -9.2648 1.7942 1.7942 2.5379 2.5379 4.4257 4.4257 4.7178 4.7178 6.0311 6.0311 6.0714 6.0714 15.2964 15.2964 16.8855 16.8855 17.1753 17.1753 19.1928 19.1928 k = 0.3769-0.6537-0.3954 ( 2348 PWs) bands (ev): -42.7374 -42.7374 -14.9411 -14.9411 -14.6824 -14.6824 -14.5935 -14.5935 -10.3214 -10.3214 -9.2668 -9.2668 1.7352 1.7352 2.4984 2.4984 4.4625 4.4625 4.7022 4.7022 6.0180 6.0180 6.0399 6.0399 15.3823 15.3823 16.8748 16.8748 17.1539 17.1539 19.1278 19.1278 k = 0.3846-0.6670-0.4035 ( 2352 PWs) bands (ev): -42.7368 -42.7368 -14.9460 -14.9460 -14.6828 -14.6828 -14.5927 -14.5927 -10.2841 -10.2841 -9.2694 -9.2694 1.6790 1.6790 2.4601 2.4601 4.5011 4.5011 4.6874 4.6874 5.9950 5.9950 6.0183 6.0183 15.4656 15.4656 16.8637 16.8637 17.1362 17.1362 19.0593 19.0593 k = 0.3923-0.6804-0.4116 ( 2352 PWs) bands (ev): -42.7361 -42.7361 -14.9507 -14.9507 -14.6831 -14.6831 -14.5920 -14.5920 -10.2478 -10.2478 -9.2726 -9.2726 1.6258 1.6258 2.4232 2.4232 4.5408 4.5408 4.6736 4.6736 5.9620 5.9620 6.0065 6.0065 15.5458 15.5458 16.8524 16.8524 17.1229 17.1229 18.9875 18.9875 k = 0.4000-0.6937-0.4197 ( 2354 PWs) bands (ev): -42.7355 -42.7355 -14.9552 -14.9552 -14.6834 -14.6834 -14.5912 -14.5912 -10.2127 -10.2127 -9.2765 -9.2765 1.5757 1.5757 2.3879 2.3879 4.5813 4.5813 4.6609 4.6609 5.9268 5.9268 5.9971 5.9971 15.6224 15.6224 16.8411 16.8411 17.1146 17.1146 18.9128 18.9128 k = 0.4077-0.7070-0.4277 ( 2354 PWs) bands (ev): -42.7350 -42.7350 -14.9593 -14.9593 -14.6837 -14.6837 -14.5904 -14.5904 -10.1789 -10.1789 -9.2809 -9.2809 1.5288 1.5288 2.3545 2.3545 4.6208 4.6208 4.6509 4.6509 5.8908 5.8908 5.9887 5.9887 15.6948 15.6948 16.8300 16.8300 17.1117 17.1117 18.8355 18.8355 k = 0.4154-0.7204-0.4358 ( 2352 PWs) bands (ev): -42.7345 -42.7345 -14.9631 -14.9631 -14.6840 -14.6840 -14.5897 -14.5897 -10.1466 -10.1466 -9.2858 -9.2858 1.4853 1.4853 2.3232 2.3232 4.6335 4.6335 4.6688 4.6688 5.8544 5.8544 5.9810 5.9810 15.7624 15.7624 16.8192 16.8192 17.1150 17.1150 18.7561 18.7561 k = 0.4231-0.7337-0.4439 ( 2356 PWs) bands (ev): -42.7340 -42.7340 -14.9668 -14.9668 -14.6843 -14.6843 -14.5890 -14.5890 -10.1159 -10.1159 -9.2911 -9.2911 1.4453 1.4453 2.2941 2.2941 4.6247 4.6247 4.7090 4.7090 5.8180 5.8180 5.9740 5.9740 15.8245 15.8245 16.8089 16.8089 17.1247 17.1247 18.6751 18.6751 k = 0.4308-0.7471-0.4519 ( 2354 PWs) bands (ev): -42.7336 -42.7336 -14.9700 -14.9700 -14.6846 -14.6846 -14.5882 -14.5882 -10.0871 -10.0871 -9.2966 -9.2966 1.4088 1.4088 2.2674 2.2674 4.6157 4.6157 4.7500 4.7500 5.7818 5.7818 5.9676 5.9676 15.8806 15.8806 16.7992 16.7992 17.1412 17.1412 18.5931 18.5931 k = 0.4385-0.7604-0.4600 ( 2352 PWs) bands (ev): -42.7332 -42.7332 -14.9729 -14.9729 -14.6849 -14.6849 -14.5876 -14.5876 -10.0604 -10.0604 -9.3023 -9.3023 1.3759 1.3759 2.2431 2.2431 4.6074 4.6074 4.7905 4.7905 5.7462 5.7462 5.9619 5.9619 15.9302 15.9302 16.7903 16.7903 17.1646 17.1646 18.5109 18.5109 k = 0.4462-0.7737-0.4681 ( 2352 PWs) bands (ev): -42.7328 -42.7328 -14.9755 -14.9755 -14.6851 -14.6851 -14.5870 -14.5870 -10.0360 -10.0360 -9.3080 -9.3080 1.3467 1.3467 2.2215 2.2215 4.5999 4.5999 4.8296 4.8296 5.7115 5.7115 5.9568 5.9568 15.9732 15.9732 16.7821 16.7821 17.1944 17.1944 18.4293 18.4293 k = 0.4538-0.7871-0.4761 ( 2360 PWs) bands (ev): -42.7326 -42.7326 -14.9779 -14.9779 -14.6854 -14.6854 -14.5866 -14.5866 -10.0142 -10.0142 -9.3135 -9.3135 1.3213 1.3213 2.2025 2.2025 4.5935 4.5935 4.8669 4.8669 5.6783 5.6783 5.9524 5.9524 16.0094 16.0094 16.7749 16.7749 17.2299 17.2299 18.3494 18.3494 k = 0.4615-0.8004-0.4842 ( 2361 PWs) bands (ev): -42.7323 -42.7323 -14.9799 -14.9799 -14.6856 -14.6856 -14.5861 -14.5861 -9.9951 -9.9951 -9.3186 -9.3186 1.2997 1.2997 2.1863 2.1863 4.5879 4.5879 4.9014 4.9014 5.6473 5.6473 5.9487 5.9487 16.0391 16.0391 16.7686 16.7686 17.2697 17.2697 18.2725 18.2725 k = 0.4692-0.8138-0.4923 ( 2361 PWs) bands (ev): -42.7321 -42.7321 -14.9814 -14.9814 -14.6857 -14.6857 -14.5857 -14.5857 -9.9791 -9.9791 -9.3232 -9.3232 1.2820 1.2820 2.1730 2.1730 4.5834 4.5834 4.9323 4.9323 5.6194 5.6194 5.9456 5.9456 16.0626 16.0626 16.7634 16.7634 17.3118 17.3118 18.2008 18.2008 k = 0.4769-0.8271-0.5004 ( 2364 PWs) bands (ev): -42.7319 -42.7319 -14.9827 -14.9827 -14.6859 -14.6859 -14.5855 -14.5855 -9.9663 -9.9663 -9.3270 -9.3270 1.2682 1.2682 2.1626 2.1626 4.5799 4.5799 4.9584 4.9584 5.5956 5.5956 5.9432 5.9432 16.0802 16.0802 16.7594 16.7594 17.3529 17.3529 18.1369 18.1369 k = 0.4846-0.8405-0.5084 ( 2362 PWs) bands (ev): -42.7318 -42.7318 -14.9836 -14.9836 -14.6859 -14.6859 -14.5852 -14.5852 -9.9571 -9.9571 -9.3299 -9.3299 1.2583 1.2583 2.1551 2.1551 4.5774 4.5774 4.9785 4.9785 5.5773 5.5773 5.9415 5.9415 16.0925 16.0925 16.7564 16.7564 17.3889 17.3889 18.0850 18.0850 k = 0.4923-0.8538-0.5165 ( 2366 PWs) bands (ev): -42.7318 -42.7318 -14.9842 -14.9842 -14.6860 -14.6860 -14.5851 -14.5851 -9.9514 -9.9514 -9.3316 -9.3316 1.2523 1.2523 2.1506 2.1506 4.5759 4.5759 4.9912 4.9912 5.5657 5.5657 5.9405 5.9405 16.0997 16.0997 16.7547 16.7547 17.4141 17.4141 18.0503 18.0503 k = 0.5000-0.8671-0.5246 ( 2364 PWs) bands (ev): -42.7317 -42.7317 -14.9844 -14.9844 -14.6860 -14.6860 -14.5851 -14.5851 -9.9495 -9.9495 -9.3323 -9.3323 1.2503 1.2503 2.1491 2.1491 4.5754 4.5754 4.9955 4.9955 5.5617 5.5617 5.9401 5.9401 16.1021 16.1021 16.7541 16.7541 17.4233 17.4233 18.0380 18.0380 k = 0.5000-0.8671-0.5246 ( 2364 PWs) bands (ev): -42.7317 -42.7317 -14.9844 -14.9844 -14.6860 -14.6860 -14.5851 -14.5851 -9.9495 -9.9495 -9.3323 -9.3323 1.2503 1.2503 2.1491 2.1491 4.5754 4.5754 4.9955 4.9955 5.5617 5.5617 5.9401 5.9401 16.1021 16.1021 16.7541 16.7541 17.4233 17.4233 18.0380 18.0380 k = 0.5000-0.8582-0.5393 ( 2366 PWs) bands (ev): -42.7317 -42.7317 -14.9843 -14.9843 -14.6861 -14.6861 -14.5851 -14.5851 -9.9491 -9.9491 -9.3322 -9.3322 1.2511 1.2511 2.1498 2.1498 4.5706 4.5706 4.9952 4.9952 5.5639 5.5639 5.9383 5.9383 16.1047 16.1047 16.7570 16.7570 17.4243 17.4243 18.0394 18.0394 k = 0.5000-0.8493-0.5541 ( 2368 PWs) bands (ev): -42.7317 -42.7317 -14.9841 -14.9841 -14.6865 -14.6865 -14.5853 -14.5853 -9.9478 -9.9478 -9.3322 -9.3322 1.2533 1.2533 2.1519 2.1519 4.5566 4.5566 4.9942 4.9942 5.5707 5.5707 5.9329 5.9329 16.1126 16.1126 16.7657 16.7657 17.4275 17.4275 18.0437 18.0437 k = 0.5000-0.8403-0.5689 ( 2368 PWs) bands (ev): -42.7317 -42.7317 -14.9836 -14.9836 -14.6870 -14.6870 -14.5855 -14.5855 -9.9457 -9.9457 -9.3322 -9.3322 1.2569 1.2569 2.1553 2.1553 4.5338 4.5338 4.9925 4.9925 5.5815 5.5815 5.9239 5.9239 16.1255 16.1255 16.7801 16.7801 17.4328 17.4328 18.0508 18.0508 k = 0.5000-0.8314-0.5836 ( 2366 PWs) bands (ev): -42.7316 -42.7316 -14.9830 -14.9830 -14.6877 -14.6877 -14.5858 -14.5858 -9.9428 -9.9428 -9.3322 -9.3322 1.2621 1.2621 2.1601 2.1601 4.5028 4.5028 4.9900 4.9900 5.5958 5.5958 5.9116 5.9116 16.1433 16.1433 16.8000 16.8000 17.4404 17.4404 18.0608 18.0608 k = 0.5000-0.8225-0.5984 ( 2362 PWs) bands (ev): -42.7315 -42.7315 -14.9822 -14.9822 -14.6886 -14.6886 -14.5861 -14.5861 -9.9390 -9.9390 -9.3322 -9.3322 1.2687 1.2687 2.1663 2.1663 4.4645 4.4645 4.9865 4.9865 5.6127 5.6127 5.8963 5.8963 16.1655 16.1655 16.8252 16.8252 17.4506 17.4506 18.0738 18.0738 k = 0.5000-0.8135-0.6132 ( 2364 PWs) bands (ev): -42.7315 -42.7315 -14.9813 -14.9813 -14.6898 -14.6898 -14.5866 -14.5866 -9.9345 -9.9345 -9.3323 -9.3323 1.2767 1.2767 2.1737 2.1737 4.4197 4.4197 4.9819 4.9819 5.6318 5.6318 5.8782 5.8782 16.1917 16.1917 16.8552 16.8552 17.4636 17.4636 18.0900 18.0900 k = 0.5000-0.8046-0.6279 ( 2360 PWs) bands (ev): -42.7313 -42.7313 -14.9802 -14.9802 -14.6911 -14.6911 -14.5870 -14.5870 -9.9291 -9.9291 -9.3323 -9.3323 1.2861 1.2861 2.1825 2.1825 4.3693 4.3693 4.9759 4.9759 5.6521 5.6521 5.8579 5.8579 16.2212 16.2212 16.8896 16.8896 17.4796 17.4796 18.1094 18.1094 k = 0.5000-0.7957-0.6427 ( 2366 PWs) bands (ev): -42.7312 -42.7312 -14.9790 -14.9790 -14.6928 -14.6928 -14.5876 -14.5876 -9.9229 -9.9229 -9.3325 -9.3325 1.2970 1.2970 2.1926 2.1926 4.3139 4.3139 4.9683 4.9683 5.6733 5.6733 5.8357 5.8357 16.2535 16.2535 16.9280 16.9280 17.4991 17.4991 18.1323 18.1323 k = 0.5000-0.7867-0.6575 ( 2368 PWs) bands (ev): -42.7311 -42.7311 -14.9776 -14.9776 -14.6947 -14.6947 -14.5881 -14.5881 -9.9159 -9.9159 -9.3327 -9.3327 1.3092 1.3092 2.2039 2.2039 4.2543 4.2543 4.9587 4.9587 5.6947 5.6947 5.8123 5.8123 16.2879 16.2879 16.9699 16.9699 17.5224 17.5224 18.1588 18.1588 k = 0.5000-0.7778-0.6723 ( 2368 PWs) bands (ev): -42.7310 -42.7310 -14.9760 -14.9760 -14.6968 -14.6968 -14.5887 -14.5887 -9.9081 -9.9081 -9.3330 -9.3330 1.3228 1.3228 2.2165 2.2165 4.1912 4.1912 4.9468 4.9468 5.7159 5.7159 5.7883 5.7883 16.3235 16.3235 17.0144 17.0144 17.5499 17.5499 18.1892 18.1892 k = 0.5000-0.7689-0.6870 ( 2364 PWs) bands (ev): -42.7308 -42.7308 -14.9742 -14.9742 -14.6991 -14.6991 -14.5892 -14.5892 -9.8996 -9.8996 -9.3334 -9.3334 1.3378 1.3378 2.2302 2.2302 4.1250 4.1250 4.9323 4.9323 5.7357 5.7357 5.7653 5.7653 16.3595 16.3595 17.0610 17.0610 17.5820 17.5820 18.2237 18.2237 k = 0.5000-0.7599-0.7018 ( 2360 PWs) bands (ev): -42.7307 -42.7307 -14.9723 -14.9723 -14.7016 -14.7016 -14.5898 -14.5898 -9.8904 -9.8904 -9.3339 -9.3339 1.3541 1.3541 2.2451 2.2451 4.0564 4.0564 4.9147 4.9147 5.7369 5.7369 5.7611 5.7611 16.3952 16.3952 17.1089 17.1089 17.6189 17.6189 18.2627 18.2627 k = 0.5000-0.7510-0.7166 ( 2354 PWs) bands (ev): -42.7305 -42.7305 -14.9703 -14.9703 -14.7044 -14.7044 -14.5903 -14.5903 -9.8804 -9.8804 -9.3346 -9.3346 1.3717 1.3717 2.2611 2.2611 3.9856 3.9856 4.8937 4.8937 5.7162 5.7162 5.7790 5.7790 16.4298 16.4298 17.1574 17.1574 17.6610 17.6610 18.3062 18.3062 k = 0.5000-0.7421-0.7313 ( 2358 PWs) bands (ev): -42.7303 -42.7303 -14.9682 -14.9682 -14.7074 -14.7074 -14.5908 -14.5908 -9.8698 -9.8698 -9.3355 -9.3355 1.3904 1.3904 2.2781 2.2781 3.9133 3.9133 4.8689 4.8689 5.6960 5.6960 5.7975 5.7975 16.4626 16.4626 17.2055 17.2055 17.7084 17.7084 18.3547 18.3547 k = 0.5000-0.7331-0.7461 ( 2364 PWs) bands (ev): -42.7301 -42.7301 -14.9660 -14.9660 -14.7107 -14.7107 -14.5913 -14.5913 -9.8585 -9.8585 -9.3366 -9.3366 1.4104 1.4104 2.2961 2.2961 3.8397 3.8397 4.8403 4.8403 5.6780 5.6780 5.8151 5.8151 16.4933 16.4933 17.2526 17.2526 17.7609 17.7609 18.4083 18.4083 k = 0.5000-0.7242-0.7609 ( 2366 PWs) bands (ev): -42.7300 -42.7300 -14.9637 -14.9637 -14.7142 -14.7142 -14.5917 -14.5917 -9.8465 -9.8465 -9.3380 -9.3380 1.4315 1.4315 2.3149 2.3149 3.7654 3.7654 4.8077 4.8077 5.6626 5.6626 5.8317 5.8317 16.5214 16.5214 17.2979 17.2979 17.8183 17.8183 18.4671 18.4671 k = 0.5000-0.7153-0.7756 ( 2364 PWs) bands (ev): -42.7298 -42.7298 -14.9612 -14.9612 -14.7177 -14.7177 -14.5920 -14.5920 -9.8339 -9.8339 -9.3397 -9.3397 1.4537 1.4537 2.3346 2.3346 3.6905 3.6905 4.7713 4.7713 5.6502 5.6502 5.8471 5.8471 16.5467 16.5467 17.3408 17.3408 17.8801 17.8801 18.5311 18.5311 k = 0.5000-0.7063-0.7904 ( 2366 PWs) bands (ev): -42.7296 -42.7296 -14.9587 -14.9587 -14.7215 -14.7215 -14.5923 -14.5923 -9.8208 -9.8208 -9.3417 -9.3417 1.4768 1.4768 2.3549 2.3549 3.6156 3.6156 4.7312 4.7312 5.6408 5.6408 5.8614 5.8614 16.5692 16.5692 17.3807 17.3807 17.9457 17.9457 18.6003 18.6003 k = 0.5000-0.6974-0.8052 ( 2364 PWs) bands (ev): -42.7293 -42.7293 -14.9562 -14.9562 -14.7254 -14.7254 -14.5925 -14.5925 -9.8070 -9.8070 -9.3441 -9.3441 1.5009 1.5009 2.3758 2.3758 3.5409 3.5409 4.6879 4.6879 5.6345 5.6345 5.8744 5.8744 16.5891 16.5891 17.4170 17.4170 18.0144 18.0144 18.6744 18.6744 k = 0.5000-0.6884-0.8199 ( 2362 PWs) bands (ev): -42.7291 -42.7291 -14.9535 -14.9535 -14.7295 -14.7295 -14.5926 -14.5926 -9.7928 -9.7928 -9.3469 -9.3469 1.5259 1.5259 2.3972 2.3972 3.4668 3.4668 4.6418 4.6418 5.6312 5.6312 5.8862 5.8862 16.6064 16.6064 17.4495 17.4495 18.0851 18.0851 18.7531 18.7531 k = 0.5000-0.6795-0.8347 ( 2364 PWs) bands (ev): -42.7289 -42.7289 -14.9509 -14.9509 -14.7336 -14.7336 -14.5928 -14.5928 -9.7780 -9.7780 -9.3501 -9.3501 1.5515 1.5515 2.4188 2.4188 3.3937 3.3937 4.5936 4.5936 5.6306 5.6306 5.8967 5.8967 16.6214 16.6214 17.4777 17.4777 18.1570 18.1570 18.8360 18.8360 k = 0.5000-0.6706-0.8495 ( 2366 PWs) bands (ev): -42.7287 -42.7287 -14.9482 -14.9482 -14.7378 -14.7378 -14.5929 -14.5929 -9.7628 -9.7628 -9.3538 -9.3538 1.5778 1.5778 2.4406 2.4406 3.3218 3.3218 4.5437 4.5437 5.6326 5.6326 5.9060 5.9060 16.6344 16.6344 17.5015 17.5015 18.2290 18.2290 18.9224 18.9224 k = 0.5000-0.6616-0.8642 ( 2368 PWs) bands (ev): -42.7285 -42.7285 -14.9454 -14.9454 -14.7421 -14.7421 -14.5929 -14.5929 -9.7472 -9.7472 -9.3580 -9.3580 1.6045 1.6045 2.4623 2.4623 3.2516 3.2516 4.4927 4.4927 5.6368 5.6368 5.9140 5.9140 16.6457 16.6457 17.5207 17.5207 18.3001 18.3001 19.0119 19.0119 k = 0.5000-0.6527-0.8790 ( 2368 PWs) bands (ev): -42.7283 -42.7283 -14.9427 -14.9427 -14.7464 -14.7464 -14.5929 -14.5929 -9.7311 -9.7311 -9.3628 -9.3628 1.6315 1.6315 2.4837 2.4837 3.1834 3.1834 4.4415 4.4415 5.6432 5.6432 5.9208 5.9208 16.6556 16.6556 17.5349 17.5349 18.3693 18.3693 19.1038 19.1038 k = 0.5000-0.6438-0.8938 ( 2368 PWs) bands (ev): -42.7281 -42.7281 -14.9401 -14.9401 -14.7506 -14.7506 -14.5929 -14.5929 -9.7148 -9.7148 -9.3682 -9.3682 1.6585 1.6585 2.5046 2.5046 3.1176 3.1176 4.3906 4.3906 5.6514 5.6514 5.9264 5.9264 16.6645 16.6645 17.5442 17.5442 18.4356 18.4356 19.1975 19.1975 k = 0.5000-0.6348-0.9086 ( 2370 PWs) bands (ev): -42.7280 -42.7280 -14.9375 -14.9375 -14.7547 -14.7547 -14.5928 -14.5928 -9.6981 -9.6981 -9.3743 -9.3743 1.6853 1.6853 2.5246 2.5246 3.0547 3.0547 4.3406 4.3406 5.6612 5.6612 5.9307 5.9307 16.6726 16.6726 17.5482 17.5482 18.4982 18.4982 19.2922 19.2922 k = 0.5000-0.6259-0.9233 ( 2370 PWs) bands (ev): -42.7278 -42.7278 -14.9350 -14.9350 -14.7587 -14.7587 -14.5927 -14.5927 -9.6811 -9.6811 -9.3810 -9.3810 1.7117 1.7117 2.5435 2.5435 2.9950 2.9950 4.2924 4.2924 5.6725 5.6725 5.9337 5.9337 16.6801 16.6801 17.5469 17.5469 18.5562 18.5562 19.3872 19.3872 k = 0.5000-0.6170-0.9381 ( 2370 PWs) bands (ev): -42.7276 -42.7276 -14.9326 -14.9326 -14.7625 -14.7625 -14.5926 -14.5926 -9.6640 -9.6640 -9.3885 -9.3885 1.7373 1.7373 2.5609 2.5609 2.9392 2.9392 4.2464 4.2464 5.6850 5.6850 5.9356 5.9356 16.6875 16.6875 17.5401 17.5401 18.6092 18.6092 19.4818 19.4818 k = 0.5000-0.6080-0.9529 ( 2368 PWs) bands (ev): -42.7274 -42.7274 -14.9303 -14.9303 -14.7660 -14.7660 -14.5924 -14.5924 -9.6466 -9.6466 -9.3968 -9.3968 1.7616 1.7616 2.5765 2.5765 2.8877 2.8877 4.2033 4.2033 5.6987 5.6987 5.9362 5.9362 16.6948 16.6948 17.5276 17.5276 18.6565 18.6565 19.5754 19.5754 k = 0.5000-0.5991-0.9676 ( 2372 PWs) bands (ev): -42.7273 -42.7273 -14.9283 -14.9283 -14.7694 -14.7694 -14.5923 -14.5923 -9.6291 -9.6291 -9.4059 -9.4059 1.7843 1.7843 2.5898 2.5898 2.8412 2.8412 4.1639 4.1639 5.7133 5.7133 5.9356 5.9356 16.7024 16.7024 17.5093 17.5093 18.6978 18.6978 19.6671 19.6671 k = 0.5000-0.5902-0.9824 ( 2372 PWs) bands (ev): -42.7272 -42.7272 -14.9264 -14.9264 -14.7724 -14.7724 -14.5922 -14.5922 -9.6116 -9.6116 -9.4158 -9.4158 1.8049 1.8049 2.6006 2.6006 2.8001 2.8001 4.1287 4.1287 5.7287 5.7287 5.9339 5.9339 16.7104 16.7104 17.4852 17.4852 18.7331 18.7331 19.7560 19.7560 k = 0.5000-0.5812-0.9972 ( 2372 PWs) bands (ev): -42.7271 -42.7271 -14.9247 -14.9247 -14.7751 -14.7751 -14.5921 -14.5921 -9.5940 -9.5940 -9.4266 -9.4266 1.8227 1.8227 2.6084 2.6084 2.7653 2.7653 4.0983 4.0983 5.7448 5.7448 5.9310 5.9310 16.7190 16.7190 17.4552 17.4552 18.7622 18.7622 19.8413 19.8413 k = 0.5000-0.5723-1.0119 ( 2368 PWs) bands (ev): -42.7269 -42.7269 -14.9233 -14.9233 -14.7773 -14.7773 -14.5920 -14.5920 -9.5764 -9.5764 -9.4383 -9.4383 1.8374 1.8374 2.6130 2.6130 2.7372 2.7372 4.0732 4.0732 5.7616 5.7616 5.9269 5.9269 16.7285 16.7285 17.4193 17.4193 18.7852 18.7852 19.9216 19.9216 k = 0.5000-0.5634-1.0267 ( 2368 PWs) bands (ev): -42.7269 -42.7269 -14.9222 -14.9222 -14.7791 -14.7791 -14.5919 -14.5919 -9.5588 -9.5588 -9.4510 -9.4510 1.8486 1.8486 2.6140 2.6140 2.7164 2.7164 4.0538 4.0538 5.7788 5.7788 5.9217 5.9217 16.7390 16.7390 17.3777 17.3777 18.8023 18.8023 19.9956 19.9956 k = 0.5000-0.5544-1.0415 ( 2368 PWs) bands (ev): -42.7268 -42.7268 -14.9214 -14.9214 -14.7805 -14.7805 -14.5919 -14.5919 -9.5414 -9.5414 -9.4647 -9.4647 1.8559 1.8559 2.6115 2.6115 2.7031 2.7031 4.0404 4.0404 5.7964 5.7964 5.9154 5.9154 16.7507 16.7507 17.3304 17.3304 18.8138 18.8138 20.0614 20.0614 k = 0.5000-0.5455-1.0562 ( 2362 PWs) bands (ev): -42.7267 -42.7267 -14.9208 -14.9208 -14.7813 -14.7813 -14.5918 -14.5918 -9.5241 -9.5241 -9.4794 -9.4794 1.8595 1.8595 2.6055 2.6055 2.6974 2.6974 4.0332 4.0332 5.8143 5.8143 5.9080 5.9080 16.7637 16.7637 17.2778 17.2778 18.8200 18.8200 20.1167 20.1167 k = 0.5000-0.5366-1.0710 ( 2364 PWs) bands (ev): -42.7267 -42.7267 -14.9206 -14.9206 -14.7817 -14.7817 -14.5918 -14.5918 -9.5071 -9.5071 -9.4951 -9.4951 1.8594 1.8594 2.5960 2.5960 2.6992 2.6992 4.0322 4.0322 5.8325 5.8325 5.8995 5.8995 16.7782 16.7782 17.2201 17.2201 18.8213 18.8213 20.1594 20.1594 k = 0.5000-0.5276-1.0858 ( 2360 PWs) bands (ev): -42.7267 -42.7267 -14.9206 -14.9206 -14.7816 -14.7816 -14.5919 -14.5919 -9.5119 -9.5119 -9.4902 -9.4902 1.8563 1.8563 2.5833 2.5833 2.7080 2.7080 4.0372 4.0372 5.8507 5.8507 5.8901 5.8901 16.7943 16.7943 17.1576 17.1576 18.8180 18.8180 20.1880 20.1880 k = 0.5000-0.5187-1.1005 ( 2362 PWs) bands (ev): -42.7268 -42.7268 -14.9209 -14.9209 -14.7811 -14.7811 -14.5920 -14.5920 -9.5298 -9.5298 -9.4737 -9.4737 1.8507 1.8507 2.5677 2.5677 2.7232 2.7232 4.0480 4.0480 5.8684 5.8684 5.8803 5.8803 16.8122 16.8122 17.0907 17.0907 18.8105 18.8105 20.2030 20.2030 k = 0.5000-0.5098-1.1153 ( 2364 PWs) bands (ev): -42.7268 -42.7268 -14.9214 -14.9214 -14.7801 -14.7801 -14.5922 -14.5922 -9.5487 -9.5487 -9.4576 -9.4576 1.8434 1.8434 2.5497 2.5497 2.7440 2.7440 4.0642 4.0642 5.8672 5.8672 5.8884 5.8884 16.8318 16.8318 17.0199 17.0199 18.7992 18.7992 20.2066 20.2066 k = 0.5000-0.5008-1.1301 ( 2366 PWs) bands (ev): -42.7269 -42.7269 -14.9221 -14.9221 -14.7787 -14.7787 -14.5924 -14.5924 -9.5687 -9.5687 -9.4418 -9.4418 1.8352 1.8352 2.5299 2.5299 2.7698 2.7698 4.0855 4.0855 5.8551 5.8551 5.9064 5.9064 16.8534 16.8534 16.9456 16.9456 18.7844 18.7844 20.2020 20.2020 k = 0.8170-0.4160-0.9682 ( 2366 PWs) bands (ev): -42.7269 -42.7269 -14.9221 -14.9221 -14.7787 -14.7787 -14.5924 -14.5924 -9.5687 -9.5687 -9.4418 -9.4418 1.8352 1.8352 2.5299 2.5299 2.7698 2.7698 4.0855 4.0855 5.8551 5.8551 5.9064 5.9064 16.8534 16.8534 16.9456 16.9456 18.7844 18.7844 20.2020 20.2020 k = 0.8125-0.4081-0.9532 ( 2364 PWs) bands (ev): -42.7270 -42.7270 -14.9229 -14.9229 -14.7769 -14.7769 -14.5927 -14.5927 -9.5902 -9.5902 -9.4263 -9.4263 1.8267 1.8267 2.5083 2.5083 2.8001 2.8001 4.1118 4.1118 5.8417 5.8417 5.9248 5.9248 16.8660 16.8660 16.8783 16.8783 18.7661 18.7661 20.1917 20.1917 k = 0.8080-0.4003-0.9382 ( 2360 PWs) bands (ev): -42.7271 -42.7271 -14.9238 -14.9238 -14.7747 -14.7747 -14.5931 -14.5931 -9.6128 -9.6128 -9.4113 -9.4113 1.8187 1.8187 2.4858 2.4858 2.8341 2.8341 4.1425 4.1425 5.8274 5.8274 5.9431 5.9431 16.7854 16.7854 16.9037 16.9037 18.7448 18.7448 20.1779 20.1779 k = 0.8034-0.3924-0.9232 ( 2360 PWs) bands (ev): -42.7273 -42.7273 -14.9248 -14.9248 -14.7721 -14.7721 -14.5935 -14.5935 -9.6365 -9.6365 -9.3968 -9.3968 1.8117 1.8117 2.4630 2.4630 2.8710 2.8710 4.1770 4.1770 5.8122 5.8122 5.9611 5.9611 16.7019 16.7019 16.9320 16.9320 18.7209 18.7209 20.1619 20.1619 k = 0.7989-0.3846-0.9082 ( 2356 PWs) bands (ev): -42.7275 -42.7275 -14.9257 -14.9257 -14.7693 -14.7693 -14.5940 -14.5940 -9.6614 -9.6614 -9.3830 -9.3830 1.8062 1.8062 2.4403 2.4403 2.9104 2.9104 4.2149 4.2149 5.7963 5.7963 5.9789 5.9789 16.6164 16.6164 16.9626 16.9626 18.6944 18.6944 20.1443 20.1443 k = 0.7944-0.3767-0.8932 ( 2362 PWs) bands (ev): -42.7277 -42.7277 -14.9267 -14.9267 -14.7663 -14.7663 -14.5946 -14.5946 -9.6874 -9.6874 -9.3698 -9.3698 1.8027 1.8027 2.4181 2.4181 2.9518 2.9518 4.2558 4.2558 5.7798 5.7798 5.9962 5.9962 16.5295 16.5295 16.9955 16.9955 18.6657 18.6657 20.1234 20.1234 k = 0.7899-0.3689-0.8782 ( 2362 PWs) bands (ev): -42.7280 -42.7280 -14.9275 -14.9275 -14.7631 -14.7631 -14.5952 -14.5952 -9.7144 -9.7144 -9.3573 -9.3573 1.8014 1.8014 2.3969 2.3969 2.9947 2.9947 4.2994 4.2994 5.7627 5.7627 6.0131 6.0131 16.4415 16.4415 17.0307 17.0307 18.6349 18.6349 20.0894 20.0894 k = 0.7853-0.3610-0.8633 ( 2358 PWs) bands (ev): -42.7283 -42.7283 -14.9282 -14.9282 -14.7597 -14.7597 -14.5959 -14.5959 -9.7425 -9.7425 -9.3455 -9.3455 1.8026 1.8026 2.3769 2.3769 3.0390 3.0390 4.3453 4.3453 5.7451 5.7451 6.0296 6.0296 16.3529 16.3529 17.0680 17.0680 18.6023 18.6023 20.0495 20.0495 k = 0.7808-0.3531-0.8483 ( 2360 PWs) bands (ev): -42.7286 -42.7286 -14.9288 -14.9288 -14.7562 -14.7562 -14.5967 -14.5967 -9.7717 -9.7717 -9.3345 -9.3345 1.8064 1.8064 2.3586 2.3586 3.0842 3.0842 4.3933 4.3933 5.7270 5.7270 6.0455 6.0455 16.2639 16.2639 17.1076 17.1076 18.5678 18.5678 20.0085 20.0085 k = 0.7763-0.3453-0.8333 ( 2360 PWs) bands (ev): -42.7290 -42.7290 -14.9291 -14.9291 -14.7526 -14.7526 -14.5976 -14.5976 -9.8019 -9.8019 -9.3243 -9.3243 1.8131 1.8131 2.3422 2.3422 3.1301 3.1301 4.4430 4.4430 5.7087 5.7087 6.0608 6.0608 16.1748 16.1748 17.1491 17.1491 18.5318 18.5318 19.9675 19.9675 k = 0.7717-0.3374-0.8183 ( 2356 PWs) bands (ev): -42.7294 -42.7294 -14.9293 -14.9293 -14.7488 -14.7488 -14.5985 -14.5985 -9.8331 -9.8331 -9.3149 -9.3149 1.8226 1.8226 2.3279 2.3279 3.1765 3.1765 4.4942 4.4942 5.6901 5.6901 6.0755 6.0755 16.0860 16.0860 17.1926 17.1926 18.4944 18.4944 19.9268 19.9268 k = 0.7672-0.3296-0.8033 ( 2354 PWs) bands (ev): -42.7298 -42.7298 -14.9292 -14.9292 -14.7450 -14.7450 -14.5995 -14.5995 -9.8652 -9.8652 -9.3064 -9.3064 1.8352 1.8352 2.3160 2.3160 3.2232 3.2232 4.5468 4.5468 5.6715 5.6715 6.0896 6.0896 15.9976 15.9976 17.2377 17.2377 18.4558 18.4558 19.8871 19.8871 k = 0.7627-0.3217-0.7883 ( 2356 PWs) bands (ev): -42.7303 -42.7303 -14.9290 -14.9290 -14.7412 -14.7412 -14.6006 -14.6006 -9.8982 -9.8982 -9.2989 -9.2989 1.8508 1.8508 2.3066 2.3066 3.2700 3.2700 4.6004 4.6004 5.6528 5.6528 6.1029 6.1029 15.9099 15.9099 17.2840 17.2840 18.4164 18.4164 19.8488 19.8488 k = 0.7581-0.3139-0.7733 ( 2356 PWs) bands (ev): -42.7308 -42.7308 -14.9284 -14.9284 -14.7374 -14.7374 -14.6017 -14.6017 -9.9320 -9.9320 -9.2922 -9.2922 1.8694 1.8694 2.2998 2.2998 3.3168 3.3168 4.6549 4.6549 5.6343 5.6343 6.1154 6.1154 15.8232 15.8232 17.3311 17.3311 18.3764 18.3764 19.8124 19.8124 k = 0.7536-0.3060-0.7583 ( 2362 PWs) bands (ev): -42.7313 -42.7313 -14.9277 -14.9277 -14.7336 -14.7336 -14.6029 -14.6029 -9.9667 -9.9667 -9.2864 -9.2864 1.8910 1.8910 2.2959 2.2959 3.3633 3.3633 4.7101 4.7101 5.6160 5.6160 6.1271 6.1271 15.7375 15.7375 17.3782 17.3782 18.3367 18.3367 19.7782 19.7782 k = 0.7491-0.2982-0.7434 ( 2360 PWs) bands (ev): -42.7318 -42.7318 -14.9265 -14.9265 -14.7298 -14.7298 -14.6041 -14.6041 -10.0021 -10.0021 -9.2816 -9.2816 1.9156 1.9156 2.2949 2.2949 3.4095 3.4095 4.7659 4.7659 5.5982 5.5982 6.1380 6.1380 15.6532 15.6532 17.4241 17.4241 18.2983 18.2983 19.7469 19.7469 k = 0.7446-0.2903-0.7284 ( 2362 PWs) bands (ev): -42.7324 -42.7324 -14.9252 -14.9252 -14.7260 -14.7260 -14.6054 -14.6054 -10.0382 -10.0382 -9.2778 -9.2778 1.9431 1.9431 2.2969 2.2969 3.4551 3.4551 4.8221 4.8221 5.5808 5.5808 6.1481 6.1481 15.5703 15.5703 17.4672 17.4672 18.2625 18.2625 19.7187 19.7187 k = 0.7400-0.2825-0.7134 ( 2356 PWs) bands (ev): -42.7331 -42.7331 -14.9235 -14.9235 -14.7223 -14.7223 -14.6066 -14.6066 -10.0749 -10.0749 -9.2749 -9.2749 1.9734 1.9734 2.3021 2.3021 3.5001 3.5001 4.8786 4.8786 5.5642 5.5642 6.1572 6.1572 15.4889 15.4889 17.5051 17.5051 18.2317 18.2317 19.6941 19.6941 k = 0.7355-0.2746-0.6984 ( 2356 PWs) bands (ev): -42.7337 -42.7337 -14.9215 -14.9215 -14.7187 -14.7187 -14.6079 -14.6079 -10.1123 -10.1123 -9.2730 -9.2730 2.0065 2.0065 2.3103 2.3103 3.5444 3.5444 4.9352 4.9352 5.5483 5.5483 6.1655 6.1655 15.4092 15.4092 17.5348 17.5348 18.2090 18.2090 19.6734 19.6734 k = 0.7310-0.2667-0.6834 ( 2354 PWs) bands (ev): -42.7344 -42.7344 -14.9192 -14.9192 -14.7152 -14.7152 -14.6092 -14.6092 -10.1501 -10.1501 -9.2720 -9.2720 2.0422 2.0422 2.3218 2.3218 3.5879 3.5879 4.9919 4.9919 5.5333 5.5333 6.1728 6.1728 15.3314 15.3314 17.5524 17.5524 18.1979 18.1979 19.6570 19.6570 k = 0.7264-0.2589-0.6684 ( 2358 PWs) bands (ev): -42.7351 -42.7351 -14.9167 -14.9167 -14.7118 -14.7118 -14.6105 -14.6105 -10.1884 -10.1884 -9.2721 -9.2721 2.0803 2.0803 2.3365 2.3365 3.6304 3.6304 5.0484 5.0484 5.5195 5.5195 6.1792 6.1792 15.2554 15.2554 17.5546 17.5546 18.2017 18.2017 19.6451 19.6451 k = 0.7219-0.2510-0.6534 ( 2358 PWs) bands (ev): -42.7359 -42.7359 -14.9139 -14.9139 -14.7086 -14.7086 -14.6117 -14.6117 -10.2270 -10.2270 -9.2730 -9.2730 2.1208 2.1208 2.3544 2.3544 3.6720 3.6720 5.1046 5.1046 5.5068 5.5068 6.1846 6.1846 15.1813 15.1813 17.5398 17.5398 18.2219 18.2219 19.6374 19.6374 k = 0.7174-0.2432-0.6384 ( 2356 PWs) bands (ev): -42.7366 -42.7366 -14.9108 -14.9108 -14.7055 -14.7055 -14.6128 -14.6128 -10.2660 -10.2660 -9.2749 -9.2749 2.1633 2.1633 2.3756 2.3756 3.7126 3.7126 5.1606 5.1606 5.4956 5.4956 6.1890 6.1890 15.1094 15.1094 17.5090 17.5090 18.2576 18.2576 19.6018 19.6018 k = 0.7129-0.2353-0.6235 ( 2356 PWs) bands (ev): -42.7374 -42.7374 -14.9075 -14.9075 -14.7026 -14.7026 -14.6139 -14.6139 -10.3053 -10.3053 -9.2778 -9.2778 2.2078 2.2078 2.4000 2.4000 3.7522 3.7522 5.2161 5.2161 5.4858 5.4858 6.1925 6.1925 15.0395 15.0395 17.4645 17.4645 18.3062 18.3062 19.5426 19.5426 k = 0.7083-0.2275-0.6085 ( 2352 PWs) bands (ev): -42.7382 -42.7382 -14.9038 -14.9038 -14.7000 -14.7000 -14.6148 -14.6148 -10.3447 -10.3447 -9.2815 -9.2815 2.2540 2.2540 2.4277 2.4277 3.7908 3.7908 5.2710 5.2710 5.4776 5.4776 6.1950 6.1950 14.9717 14.9717 17.4092 17.4092 18.3649 18.3649 19.4785 19.4785 k = 0.7038-0.2196-0.5935 ( 2350 PWs) bands (ev): -42.7391 -42.7391 -14.9000 -14.9000 -14.6975 -14.6975 -14.6156 -14.6156 -10.3843 -10.3843 -9.2861 -9.2861 2.3016 2.3016 2.4585 2.4585 3.8286 3.8286 5.3253 5.3253 5.4711 5.4711 6.1965 6.1965 14.9061 14.9061 17.3455 17.3455 18.4312 18.4312 19.4101 19.4101 k = 0.6993-0.2118-0.5785 ( 2352 PWs) bands (ev): -42.7400 -42.7400 -14.8960 -14.8960 -14.6953 -14.6953 -14.6162 -14.6162 -10.4240 -10.4240 -9.2916 -9.2916 2.3504 2.3504 2.4924 2.4924 3.8655 3.8655 5.3788 5.3788 5.4663 5.4663 6.1970 6.1970 14.8427 14.8427 17.2751 17.2751 18.5031 18.5031 19.3375 19.3375 k = 0.6947-0.2039-0.5635 ( 2352 PWs) bands (ev): -42.7409 -42.7409 -14.8918 -14.8918 -14.6934 -14.6934 -14.6166 -14.6166 -10.4636 -10.4636 -9.2979 -9.2979 2.4000 2.4000 2.5295 2.5295 3.9018 3.9018 5.4312 5.4312 5.4636 5.4636 6.1966 6.1966 14.7815 14.7815 17.1995 17.1995 18.5793 18.5793 19.2610 19.2610 k = 0.6902-0.1961-0.5485 ( 2352 PWs) bands (ev): -42.7418 -42.7418 -14.8875 -14.8875 -14.6918 -14.6918 -14.6167 -14.6167 -10.5032 -10.5032 -9.3049 -9.3049 2.4501 2.4501 2.5696 2.5696 3.9377 3.9377 5.4618 5.4618 5.4837 5.4837 6.1952 6.1952 14.7225 14.7225 17.1196 17.1196 18.6588 18.6588 19.1811 19.1811 k = 0.6857-0.1882-0.5335 ( 2354 PWs) bands (ev): -42.7427 -42.7427 -14.8830 -14.8830 -14.6904 -14.6904 -14.6166 -14.6166 -10.5426 -10.5426 -9.3127 -9.3127 2.5003 2.5003 2.6126 2.6126 3.9734 3.9734 5.4629 5.4629 5.5341 5.5341 6.1930 6.1930 14.6658 14.6658 17.0361 17.0361 18.7407 18.7407 19.0979 19.0979 k = 0.6812-0.1803-0.5185 ( 2358 PWs) bands (ev): -42.7436 -42.7436 -14.8784 -14.8784 -14.6893 -14.6893 -14.6163 -14.6163 -10.5819 -10.5819 -9.3212 -9.3212 2.5502 2.5502 2.6586 2.6586 4.0092 4.0092 5.4656 5.4656 5.5836 5.5836 6.1898 6.1898 14.6112 14.6112 16.9496 16.9496 18.8243 18.8243 19.0121 19.0121 k = 0.6766-0.1725-0.5036 ( 2356 PWs) bands (ev): -42.7446 -42.7446 -14.8738 -14.8738 -14.6884 -14.6884 -14.6157 -14.6157 -10.6209 -10.6209 -9.3304 -9.3304 2.5995 2.5995 2.7074 2.7074 4.0454 4.0454 5.4701 5.4701 5.6320 5.6320 6.1859 6.1859 14.5588 14.5588 16.8606 16.8606 18.9088 18.9088 18.9243 18.9243 k = 0.6721-0.1646-0.4886 ( 2352 PWs) bands (ev): -42.7456 -42.7456 -14.8691 -14.8691 -14.6878 -14.6878 -14.6148 -14.6148 -10.6596 -10.6596 -9.3402 -9.3402 2.6477 2.6477 2.7589 2.7589 4.0825 4.0825 5.4764 5.4764 5.6790 5.6790 6.1811 6.1811 14.5086 14.5086 16.7692 16.7692 18.8332 18.8332 18.9955 18.9955 k = 0.6676-0.1568-0.4736 ( 2358 PWs) bands (ev): -42.7466 -42.7466 -14.8645 -14.8645 -14.6873 -14.6873 -14.6137 -14.6137 -10.6979 -10.6979 -9.3506 -9.3506 2.6943 2.6943 2.8130 2.8130 4.1208 4.1208 5.4845 5.4845 5.7247 5.7247 6.1756 6.1756 14.4604 14.4604 16.6760 16.6760 18.7410 18.7410 19.0822 19.0822 k = 0.6630-0.1489-0.4586 ( 2356 PWs) bands (ev): -42.7475 -42.7475 -14.8599 -14.8599 -14.6869 -14.6869 -14.6123 -14.6123 -10.7359 -10.7359 -9.3615 -9.3615 2.7389 2.7389 2.8696 2.8696 4.1607 4.1607 5.4941 5.4941 5.7688 5.7688 6.1695 6.1695 14.4143 14.4143 16.5810 16.5810 18.6474 18.6474 19.1694 19.1694 k = 0.6585-0.1411-0.4436 ( 2352 PWs) bands (ev): -42.7485 -42.7485 -14.8554 -14.8554 -14.6866 -14.6866 -14.6107 -14.6107 -10.7733 -10.7733 -9.3729 -9.3729 2.7811 2.7811 2.9286 2.9286 4.2026 4.2026 5.5053 5.5053 5.8112 5.8112 6.1629 6.1629 14.3703 14.3703 16.4846 16.4846 18.5526 18.5526 19.2572 19.2572 k = 0.6540-0.1332-0.4286 ( 2350 PWs) bands (ev): -42.7495 -42.7495 -14.8510 -14.8510 -14.6862 -14.6862 -14.6090 -14.6090 -10.8102 -10.8102 -9.3847 -9.3847 2.8206 2.8206 2.9899 2.9899 4.2469 4.2469 5.5179 5.5179 5.8518 5.8518 6.1560 6.1560 14.3282 14.3282 16.3868 16.3868 18.4568 18.4568 19.3455 19.3455 k = 0.6495-0.1254-0.4136 ( 2352 PWs) bands (ev): -42.7505 -42.7505 -14.8469 -14.8469 -14.6859 -14.6859 -14.6071 -14.6071 -10.8465 -10.8465 -9.3970 -9.3970 2.8570 2.8570 3.0532 3.0532 4.2938 4.2938 5.5318 5.5318 5.8902 5.8902 6.1490 6.1490 14.2880 14.2880 16.2880 16.2880 18.3604 18.3604 19.4344 19.4344 k = 0.6449-0.1175-0.3986 ( 2350 PWs) bands (ev): -42.7515 -42.7515 -14.8431 -14.8431 -14.6853 -14.6853 -14.6051 -14.6051 -10.8822 -10.8822 -9.4095 -9.4095 2.8901 2.8901 3.1186 3.1186 4.3435 4.3435 5.5469 5.5469 5.9260 5.9260 6.1424 6.1424 14.2497 14.2497 16.1883 16.1883 18.2635 18.2635 19.5239 19.5239 k = 0.6404-0.1097-0.3837 ( 2350 PWs) bands (ev): -42.7525 -42.7525 -14.8395 -14.8395 -14.6846 -14.6846 -14.6029 -14.6029 -10.9172 -10.9172 -9.4223 -9.4223 2.9198 2.9198 3.1859 3.1859 4.3963 4.3963 5.5631 5.5631 5.9584 5.9584 6.1370 6.1370 14.2131 14.2131 16.0879 16.0879 18.1665 18.1665 19.6143 19.6143 k = 0.6359-0.1018-0.3687 ( 2350 PWs) bands (ev): -42.7535 -42.7535 -14.8364 -14.8364 -14.6837 -14.6837 -14.6006 -14.6006 -10.9515 -10.9515 -9.4353 -9.4353 2.9459 2.9459 3.2548 3.2548 4.4520 4.4520 5.5804 5.5804 5.9861 5.9861 6.1342 6.1342 14.1782 14.1782 15.9869 15.9869 18.0694 18.0694 19.7057 19.7057 k = 0.6313-0.0939-0.3537 ( 2352 PWs) bands (ev): -42.7545 -42.7545 -14.8336 -14.8336 -14.6826 -14.6826 -14.5983 -14.5983 -10.9851 -10.9851 -9.4485 -9.4485 2.9685 2.9685 3.3253 3.3253 4.5106 4.5106 5.5986 5.5986 6.0069 6.0069 6.1362 6.1362 14.1449 14.1449 15.8854 15.8854 17.9726 17.9726 19.7984 19.7984 k = 0.6268-0.0861-0.3387 ( 2354 PWs) bands (ev): -42.7555 -42.7555 -14.8313 -14.8313 -14.6811 -14.6811 -14.5959 -14.5959 -11.0178 -11.0178 -9.4619 -9.4619 2.9876 2.9876 3.3972 3.3972 4.5720 4.5720 5.6177 5.6177 6.0187 6.0187 6.1449 6.1449 14.1132 14.1132 15.7837 15.7837 17.8761 17.8761 19.8923 19.8923 k = 0.6223-0.0782-0.3237 ( 2354 PWs) bands (ev): -42.7565 -42.7565 -14.8294 -14.8294 -14.6793 -14.6793 -14.5934 -14.5934 -11.0497 -11.0497 -9.4752 -9.4752 3.0036 3.0036 3.4703 3.4703 4.6357 4.6357 5.6376 5.6376 6.0215 6.0215 6.1605 6.1605 14.0829 14.0829 15.6819 15.6819 17.7804 17.7804 19.9877 19.9877 k = 0.6178-0.0704-0.3087 ( 2352 PWs) bands (ev): -42.7574 -42.7574 -14.8279 -14.8279 -14.6772 -14.6772 -14.5909 -14.5909 -11.0807 -11.0807 -9.4887 -9.4887 3.0165 3.0165 3.5444 3.5444 4.7014 4.7014 5.6585 5.6585 6.0177 6.0177 6.1807 6.1807 14.0541 14.0541 15.5803 15.5803 17.6854 17.6854 20.0847 20.0847 k = 0.6132-0.0625-0.2937 ( 2350 PWs) bands (ev): -42.7584 -42.7584 -14.8269 -14.8269 -14.6748 -14.6748 -14.5883 -14.5883 -11.1108 -11.1108 -9.5020 -9.5020 3.0266 3.0266 3.6193 3.6193 4.7687 4.7687 5.6802 5.6802 6.0097 6.0097 6.2030 6.2030 14.0265 14.0265 15.4789 15.4789 17.5915 17.5915 20.1833 20.1833 k = 0.6087-0.0547-0.2787 ( 2346 PWs) bands (ev): -42.7593 -42.7593 -14.8262 -14.8262 -14.6721 -14.6721 -14.5856 -14.5856 -11.1399 -11.1399 -9.5153 -9.5153 3.0341 3.0341 3.6949 3.6949 4.8370 4.8370 5.7030 5.7030 5.9991 5.9991 6.2258 6.2258 14.0002 14.0002 15.3780 15.3780 17.4989 17.4989 20.2835 20.2835 k = 0.6042-0.0468-0.2638 ( 2344 PWs) bands (ev): -42.7602 -42.7602 -14.8260 -14.8260 -14.6691 -14.6691 -14.5829 -14.5829 -11.1681 -11.1681 -9.5285 -9.5285 3.0395 3.0395 3.7710 3.7710 4.9057 4.9057 5.7268 5.7268 5.9869 5.9869 6.2484 6.2484 13.9751 13.9751 15.2778 15.2778 17.4077 17.4077 20.3853 20.3853 k = 0.5996-0.0390-0.2488 ( 2342 PWs) bands (ev): -42.7610 -42.7610 -14.8262 -14.8262 -14.6661 -14.6661 -14.5802 -14.5802 -11.1953 -11.1953 -9.5415 -9.5415 3.0428 3.0428 3.8473 3.8473 4.9742 4.9742 5.7519 5.7519 5.9735 5.9735 6.2701 6.2701 13.9510 13.9510 15.1785 15.1785 17.3183 17.3183 20.4886 20.4886 k = 0.5951-0.0311-0.2338 ( 2342 PWs) bands (ev): -42.7619 -42.7619 -14.8266 -14.8266 -14.6628 -14.6628 -14.5775 -14.5775 -11.2214 -11.2214 -9.5542 -9.5542 3.0444 3.0444 3.9237 3.9237 5.0417 5.0417 5.7785 5.7785 5.9593 5.9593 6.2908 6.2908 13.9280 13.9280 15.0803 15.0803 17.2307 17.2307 20.5934 20.5934 k = 0.5906-0.0233-0.2188 ( 2344 PWs) bands (ev): -42.7627 -42.7627 -14.8274 -14.8274 -14.6596 -14.6596 -14.5747 -14.5747 -11.2464 -11.2464 -9.5667 -9.5667 3.0446 3.0446 3.9998 3.9998 5.1075 5.1075 5.8067 5.8067 5.9445 5.9445 6.3103 6.3103 13.9060 13.9060 14.9834 14.9834 17.1453 17.1453 20.6994 20.6994 k = 0.5860-0.0154-0.2038 ( 2342 PWs) bands (ev): -42.7635 -42.7635 -14.8283 -14.8283 -14.6562 -14.6562 -14.5719 -14.5719 -11.2704 -11.2704 -9.5789 -9.5789 3.0436 3.0436 4.0756 4.0756 5.1710 5.1710 5.8369 5.8369 5.9293 5.9293 6.3285 6.3285 13.8849 13.8849 14.8882 14.8882 17.0622 17.0622 20.8066 20.8066 k = 0.5815-0.0076-0.1888 ( 2342 PWs) bands (ev): -42.7643 -42.7643 -14.8295 -14.8295 -14.6529 -14.6529 -14.5691 -14.5691 -11.2933 -11.2933 -9.5907 -9.5907 3.0415 3.0415 4.1507 4.1507 5.2312 5.2312 5.8687 5.8687 5.9142 5.9142 6.3453 6.3453 13.8647 13.8647 14.7949 14.7949 16.9817 16.9817 20.9145 20.9145 k = 0.5770 0.0003-0.1738 ( 2340 PWs) bands (ev): -42.7651 -42.7651 -14.8308 -14.8308 -14.6496 -14.6496 -14.5662 -14.5662 -11.3150 -11.3150 -9.6021 -9.6021 3.0386 3.0386 4.2249 4.2249 5.2877 5.2877 5.8916 5.8916 5.9102 5.9102 6.3609 6.3609 13.8454 13.8454 14.7038 14.7038 16.9041 16.9041 21.0231 21.0231 k = 0.5725 0.0082-0.1588 ( 2330 PWs) bands (ev): -42.7658 -42.7658 -14.8321 -14.8321 -14.6464 -14.6464 -14.5634 -14.5634 -11.3356 -11.3356 -9.6131 -9.6131 3.0351 3.0351 4.2981 4.2981 5.3397 5.3397 5.8789 5.8789 5.9442 5.9442 6.3751 6.3751 13.8270 13.8270 14.6152 14.6152 16.8295 16.8295 21.1319 21.1319 k = 0.5679 0.0160-0.1439 ( 2334 PWs) bands (ev): -42.7665 -42.7665 -14.8336 -14.8336 -14.6434 -14.6434 -14.5606 -14.5606 -11.3550 -11.3550 -9.6236 -9.6236 3.0311 3.0311 4.3698 4.3698 5.3869 5.3869 5.8625 5.8625 5.9838 5.9838 6.3880 6.3880 13.8093 13.8093 14.5294 14.5294 16.7581 16.7581 21.2405 21.2405 k = 0.5634 0.0239-0.1289 ( 2332 PWs) bands (ev): -42.7671 -42.7671 -14.8351 -14.8351 -14.6405 -14.6405 -14.5578 -14.5578 -11.3732 -11.3732 -9.6336 -9.6336 3.0268 3.0268 4.4399 4.4399 5.4291 5.4291 5.8456 5.8456 6.0260 6.0260 6.3997 6.3997 13.7925 13.7925 14.4468 14.4468 16.6903 16.6903 21.3486 21.3486 k = 0.5589 0.0317-0.1139 ( 2336 PWs) bands (ev): -42.7677 -42.7677 -14.8367 -14.8367 -14.6378 -14.6378 -14.5552 -14.5552 -11.3903 -11.3903 -9.6430 -9.6430 3.0223 3.0223 4.5081 4.5081 5.4664 5.4664 5.8283 5.8283 6.0700 6.0700 6.4101 6.4101 13.7766 13.7766 14.3676 14.3676 16.6261 16.6261 21.4556 21.4556 k = 0.5543 0.0396-0.0989 ( 2336 PWs) bands (ev): -42.7683 -42.7683 -14.8382 -14.8382 -14.6352 -14.6352 -14.5525 -14.5525 -11.4061 -11.4061 -9.6519 -9.6519 3.0177 3.0177 4.5741 4.5741 5.4989 5.4989 5.8109 5.8109 6.1150 6.1150 6.4194 6.4194 13.7615 13.7615 14.2923 14.2923 16.5659 16.5659 21.5610 21.5610 k = 0.5498 0.0474-0.0839 ( 2332 PWs) bands (ev): -42.7688 -42.7688 -14.8396 -14.8396 -14.6329 -14.6329 -14.5500 -14.5500 -11.4207 -11.4207 -9.6602 -9.6602 3.0132 3.0132 4.6376 4.6376 5.5272 5.5272 5.7933 5.7933 6.1602 6.1602 6.4275 6.4275 13.7473 13.7473 14.2212 14.2212 16.5097 16.5097 21.6642 21.6642 k = 0.5453 0.0553-0.0689 ( 2336 PWs) bands (ev): -42.7693 -42.7693 -14.8411 -14.8411 -14.6308 -14.6308 -14.5476 -14.5476 -11.4341 -11.4341 -9.6679 -9.6679 3.0087 3.0087 4.6983 4.6983 5.5514 5.5514 5.7756 5.7756 6.2047 6.2047 6.4347 6.4347 13.7341 13.7341 14.1547 14.1547 16.4579 16.4579 21.7644 21.7644 k = 0.5408 0.0631-0.0539 ( 2338 PWs) bands (ev): -42.7697 -42.7697 -14.8424 -14.8424 -14.6289 -14.6289 -14.5454 -14.5454 -11.4462 -11.4462 -9.6749 -9.6749 3.0045 3.0045 4.7558 4.7558 5.5721 5.5721 5.7580 5.7580 6.2477 6.2477 6.4409 6.4409 13.7218 13.7218 14.0932 14.0932 16.4104 16.4104 21.8609 21.8609 k = 0.5362 0.0710-0.0389 ( 2342 PWs) bands (ev): -42.7701 -42.7701 -14.8437 -14.8437 -14.6272 -14.6272 -14.5433 -14.5433 -11.4571 -11.4571 -9.6812 -9.6812 3.0005 3.0005 4.8097 4.8097 5.5896 5.5896 5.7407 5.7407 6.2883 6.2883 6.4463 6.4463 13.7106 13.7106 14.0369 14.0369 16.3676 16.3676 21.9528 21.9528 k = 0.5317 0.0788-0.0240 ( 2348 PWs) bands (ev): -42.7705 -42.7705 -14.8449 -14.8449 -14.6257 -14.6257 -14.5415 -14.5415 -11.4667 -11.4667 -9.6868 -9.6868 2.9969 2.9969 4.8596 4.8596 5.6043 5.6043 5.7238 5.7238 6.3258 6.3258 6.4509 6.4509 13.7005 13.7005 13.9863 13.9863 16.3295 16.3295 22.0391 22.0391 k = 0.5272 0.0867-0.0090 ( 2348 PWs) bands (ev): -42.7708 -42.7708 -14.8459 -14.8459 -14.6244 -14.6244 -14.5398 -14.5398 -11.4750 -11.4750 -9.6917 -9.6917 2.9936 2.9936 4.9049 4.9049 5.6164 5.6164 5.7077 5.7077 6.3595 6.3595 6.4549 6.4549 13.6916 13.6916 13.9417 13.9417 16.2962 16.2962 22.1187 22.1187 k = 0.5226 0.0946 0.0060 ( 2350 PWs) bands (ev): -42.7711 -42.7711 -14.8467 -14.8467 -14.6233 -14.6233 -14.5383 -14.5383 -11.4821 -11.4821 -9.6959 -9.6959 2.9908 2.9908 4.9452 4.9452 5.6260 5.6260 5.6928 5.6928 6.3886 6.3886 6.4584 6.4584 13.6840 13.6840 13.9034 13.9034 16.2678 16.2678 22.1903 22.1903 k = 0.5181 0.1024 0.0210 ( 2352 PWs) bands (ev): -42.7713 -42.7713 -14.8474 -14.8474 -14.6224 -14.6224 -14.5371 -14.5371 -11.4879 -11.4879 -9.6994 -9.6994 2.9884 2.9884 4.9796 4.9796 5.6331 5.6331 5.6799 5.6799 6.4125 6.4125 6.4619 6.4619 13.6776 13.6776 13.8717 13.8717 16.2446 16.2446 22.2522 22.2522 k = 0.5136 0.1103 0.0360 ( 2350 PWs) bands (ev): -42.7715 -42.7715 -14.8480 -14.8480 -14.6217 -14.6217 -14.5362 -14.5362 -11.4924 -11.4924 -9.7021 -9.7021 2.9865 2.9865 5.0075 5.0075 5.6377 5.6377 5.6697 5.6697 6.4304 6.4304 6.4656 6.4656 13.6726 13.6726 13.8467 13.8467 16.2264 16.2264 22.3025 22.3026 k = 0.5091 0.1181 0.0510 ( 2352 PWs) bands (ev): -42.7716 -42.7716 -14.8484 -14.8484 -14.6213 -14.6213 -14.5355 -14.5355 -11.4956 -11.4956 -9.7040 -9.7040 2.9852 2.9852 5.0282 5.0282 5.6393 5.6393 5.6634 5.6634 6.4418 6.4418 6.4698 6.4698 13.6690 13.6690 13.8287 13.8287 16.2133 16.2133 22.3383 22.3383 k = 0.5045 0.1260 0.0660 ( 2350 PWs) bands (ev): -42.7717 -42.7717 -14.8486 -14.8486 -14.6210 -14.6210 -14.5351 -14.5351 -11.4976 -11.4976 -9.7051 -9.7051 2.9844 2.9844 5.0409 5.0409 5.6388 5.6388 5.6608 5.6608 6.4474 6.4474 6.4736 6.4736 13.6668 13.6668 13.8179 13.8179 16.2055 16.2055 22.3560 22.3560 k = 0.5000 0.1338 0.0810 ( 2354 PWs) bands (ev): -42.7717 -42.7717 -14.8487 -14.8487 -14.6209 -14.6209 -14.5350 -14.5350 -11.4982 -11.4982 -9.7055 -9.7055 2.9842 2.9842 5.0452 5.0452 5.6383 5.6383 5.6602 5.6602 6.4490 6.4490 6.4751 6.4751 13.6661 13.6661 13.8143 13.8143 16.2029 16.2029 22.3598 22.3598 k = 0.5000 0.1338 0.0810 ( 2354 PWs) bands (ev): -42.7717 -42.7717 -14.8487 -14.8487 -14.6209 -14.6209 -14.5350 -14.5350 -11.4982 -11.4982 -9.7055 -9.7055 2.9842 2.9842 5.0452 5.0452 5.6383 5.6383 5.6602 5.6602 6.4490 6.4490 6.4751 6.4751 13.6661 13.6661 13.8143 13.8143 16.2029 16.2029 22.3598 22.3599 k = 0.4833 0.1294 0.0783 ( 2354 PWs) bands (ev): -42.7717 -42.7717 -14.8486 -14.8486 -14.6209 -14.6209 -14.5350 -14.5350 -11.4989 -11.4989 -9.7048 -9.7048 2.9809 2.9809 5.0496 5.0496 5.6382 5.6382 5.6601 5.6601 6.4492 6.4492 6.4752 6.4752 13.6173 13.6173 13.8617 13.8617 16.2043 16.2043 22.3600 22.3600 k = 0.4667 0.1249 0.0756 ( 2354 PWs) bands (ev): -42.7717 -42.7717 -14.8483 -14.8483 -14.6208 -14.6208 -14.5350 -14.5350 -11.5010 -11.5010 -9.7026 -9.7026 2.9712 2.9712 5.0625 5.0625 5.6379 5.6379 5.6598 5.6598 6.4495 6.4495 6.4756 6.4756 13.5296 13.5296 13.9452 13.9452 16.2087 16.2087 22.3604 22.3604 k = 0.4500 0.1204 0.0729 ( 2354 PWs) bands (ev): -42.7717 -42.7717 -14.8479 -14.8479 -14.6207 -14.6207 -14.5350 -14.5350 -11.5044 -11.5044 -9.6990 -9.6990 2.9556 2.9556 5.0836 5.0836 5.6374 5.6374 5.6593 5.6593 6.4501 6.4501 6.4762 6.4762 13.4341 13.4341 14.0335 14.0335 16.2160 16.2160 22.3610 22.3611 k = 0.4333 0.1160 0.0702 ( 2354 PWs) bands (ev): -42.7717 -42.7717 -14.8472 -14.8472 -14.6206 -14.6206 -14.5350 -14.5350 -11.5091 -11.5091 -9.6940 -9.6940 2.9343 2.9343 5.1124 5.1124 5.6368 5.6368 5.6586 5.6586 6.4509 6.4509 6.4770 6.4770 13.3360 13.3360 14.1214 14.1214 16.2264 16.2264 22.3620 22.3620 k = 0.4167 0.1115 0.0675 ( 2354 PWs) bands (ev): -42.7717 -42.7717 -14.8464 -14.8464 -14.6204 -14.6204 -14.5350 -14.5350 -11.5150 -11.5150 -9.6876 -9.6876 2.9081 2.9081 5.1483 5.1483 5.6359 5.6359 5.6578 5.6578 6.4519 6.4519 6.4780 6.4780 13.2369 13.2369 14.2074 14.2074 16.2398 16.2398 22.3632 22.3632 k = 0.4000 0.1071 0.0648 ( 2360 PWs) bands (ev): -42.7717 -42.7717 -14.8455 -14.8455 -14.6202 -14.6202 -14.5350 -14.5350 -11.5221 -11.5221 -9.6801 -9.6801 2.8775 2.8775 5.1905 5.1905 5.6349 5.6349 5.6567 5.6567 6.4532 6.4532 6.4792 6.4792 13.1374 13.1374 14.2906 14.2906 16.2564 16.2564 22.3646 22.3646 k = 0.3833 0.1026 0.0621 ( 2360 PWs) bands (ev): -42.7717 -42.7717 -14.8444 -14.8444 -14.6200 -14.6200 -14.5350 -14.5350 -11.5302 -11.5302 -9.6715 -9.6715 2.8435 2.8435 5.2382 5.2382 5.6337 5.6337 5.6555 5.6555 6.4546 6.4546 6.4806 6.4806 13.0380 13.0380 14.3706 14.3706 16.2762 16.2762 22.3663 22.3663 k = 0.3667 0.0981 0.0594 ( 2348 PWs) bands (ev): -42.7717 -42.7717 -14.8430 -14.8430 -14.6196 -14.6196 -14.5349 -14.5349 -11.5392 -11.5392 -9.6618 -9.6618 2.8066 2.8066 5.2906 5.2906 5.6324 5.6324 5.6542 5.6542 6.4562 6.4562 6.4823 6.4823 12.9390 12.9390 14.4469 14.4469 16.2994 16.2994 22.3681 22.3681 k = 0.3500 0.0937 0.0567 ( 2351 PWs) bands (ev): -42.7717 -42.7717 -14.8416 -14.8416 -14.6193 -14.6193 -14.5349 -14.5349 -11.5490 -11.5490 -9.6513 -9.6513 2.7676 2.7676 5.3469 5.3469 5.6310 5.6310 5.6528 5.6528 6.4579 6.4579 6.4840 6.4840 12.8408 12.8408 14.5190 14.5190 16.3258 16.3258 22.3702 22.3702 k = 0.3333 0.0892 0.0540 ( 2345 PWs) bands (ev): -42.7717 -42.7717 -14.8401 -14.8401 -14.6189 -14.6189 -14.5349 -14.5349 -11.5595 -11.5595 -9.6401 -9.6401 2.7271 2.7271 5.4063 5.4063 5.6294 5.6294 5.6512 5.6512 6.4599 6.4599 6.4859 6.4859 12.7438 12.7438 14.5867 14.5867 16.3556 16.3556 22.3725 22.3725 k = 0.3167 0.0848 0.0513 ( 2345 PWs) bands (ev): -42.7717 -42.7717 -14.8384 -14.8384 -14.6186 -14.6186 -14.5349 -14.5349 -11.5706 -11.5706 -9.6283 -9.6283 2.6857 2.6857 5.4681 5.4681 5.6278 5.6278 5.6496 5.6496 6.4618 6.4618 6.4879 6.4879 12.6482 12.6482 14.6499 14.6499 16.3885 16.3885 22.3749 22.3749 k = 0.3000 0.0803 0.0486 ( 2345 PWs) bands (ev): -42.7717 -42.7717 -14.8368 -14.8368 -14.6182 -14.6182 -14.5349 -14.5349 -11.5820 -11.5820 -9.6161 -9.6161 2.6439 2.6439 5.5316 5.5316 5.6261 5.6261 5.6478 5.6478 6.4639 6.4639 6.4900 6.4900 12.5543 12.5543 14.7082 14.7082 16.4245 16.4245 22.3774 22.3775 k = 0.2833 0.0758 0.0459 ( 2345 PWs) bands (ev): -42.7717 -42.7717 -14.8350 -14.8350 -14.6177 -14.6177 -14.5349 -14.5349 -11.5938 -11.5938 -9.6035 -9.6035 2.6023 2.6023 5.5960 5.5960 5.6245 5.6245 5.6461 5.6461 6.4660 6.4660 6.4921 6.4921 12.4625 12.4625 14.7618 14.7618 16.4633 16.4633 22.3801 22.3801 k = 0.2667 0.0714 0.0432 ( 2339 PWs) bands (ev): -42.7717 -42.7717 -14.8332 -14.8332 -14.6173 -14.6173 -14.5348 -14.5348 -11.6056 -11.6056 -9.5908 -9.5908 2.5612 2.5612 5.6224 5.6224 5.6443 5.6443 5.6614 5.6614 6.4682 6.4682 6.4943 6.4943 12.3730 12.3730 14.8105 14.8105 16.5045 16.5045 22.3829 22.3829 k = 0.2500 0.0669 0.0405 ( 2333 PWs) bands (ev): -42.7717 -42.7717 -14.8313 -14.8313 -14.6168 -14.6168 -14.5348 -14.5348 -11.6175 -11.6175 -9.5781 -9.5781 2.5210 2.5210 5.6207 5.6207 5.6425 5.6425 5.7262 5.7262 6.4705 6.4705 6.4965 6.4965 12.2862 12.2862 14.8545 14.8545 16.5476 16.5476 22.3857 22.3857 k = 0.2333 0.0625 0.0378 ( 2333 PWs) bands (ev): -42.7717 -42.7717 -14.8295 -14.8295 -14.6163 -14.6163 -14.5348 -14.5348 -11.6293 -11.6293 -9.5655 -9.5655 2.4821 2.4821 5.6189 5.6189 5.6407 5.6407 5.7902 5.7902 6.4727 6.4727 6.4987 6.4987 12.2025 12.2025 14.8940 14.8940 16.5922 16.5922 22.3885 22.3885 k = 0.2167 0.0580 0.0351 ( 2333 PWs) bands (ev): -42.7717 -42.7717 -14.8277 -14.8277 -14.6158 -14.6158 -14.5348 -14.5348 -11.6408 -11.6408 -9.5531 -9.5531 2.4447 2.4447 5.6171 5.6171 5.6389 5.6389 5.8530 5.8530 6.4748 6.4748 6.5008 6.5008 12.1221 12.1221 14.9292 14.9292 16.6377 16.6377 22.3914 22.3914 k = 0.2000 0.0535 0.0324 ( 2333 PWs) bands (ev): -42.7717 -42.7717 -14.8260 -14.8260 -14.6154 -14.6154 -14.5348 -14.5348 -11.6519 -11.6519 -9.5412 -9.5412 2.4092 2.4092 5.6154 5.6154 5.6372 5.6372 5.9139 5.9139 6.4769 6.4769 6.5029 6.5029 12.0455 12.0455 14.9602 14.9602 16.6835 16.6835 22.3942 22.3942 k = 0.1833 0.0491 0.0297 ( 2345 PWs) bands (ev): -42.7717 -42.7717 -14.8244 -14.8244 -14.6150 -14.6150 -14.5348 -14.5348 -11.6626 -11.6626 -9.5297 -9.5297 2.3757 2.3757 5.6138 5.6138 5.6355 5.6355 5.9723 5.9723 6.4790 6.4790 6.5049 6.5049 11.9729 11.9729 14.9875 14.9875 16.7287 16.7287 22.3969 22.3969 k = 0.1667 0.0446 0.0270 ( 2348 PWs) bands (ev): -42.7717 -42.7717 -14.8228 -14.8228 -14.6146 -14.6146 -14.5348 -14.5348 -11.6727 -11.6727 -9.5189 -9.5189 2.3445 2.3445 5.6122 5.6122 5.6339 5.6339 6.0278 6.0278 6.4809 6.4809 6.5068 6.5068 11.9050 11.9050 15.0113 15.0113 16.7729 16.7729 22.3995 22.3996 k = 0.1500 0.0401 0.0243 ( 2345 PWs) bands (ev): -42.7717 -42.7717 -14.8213 -14.8213 -14.6141 -14.6141 -14.5348 -14.5348 -11.6822 -11.6822 -9.5087 -9.5087 2.3158 2.3158 5.6107 5.6107 5.6325 5.6325 6.0799 6.0799 6.4828 6.4828 6.5086 6.5086 11.8419 11.8419 15.0319 15.0319 16.8153 16.8153 22.4021 22.4021 k = 0.1333 0.0357 0.0216 ( 2333 PWs) bands (ev): -42.7717 -42.7717 -14.8198 -14.8198 -14.6136 -14.6136 -14.5347 -14.5347 -11.6909 -11.6909 -9.4994 -9.4994 2.2897 2.2897 5.6094 5.6094 5.6311 5.6311 6.1282 6.1282 6.4846 6.4846 6.5103 6.5103 11.7842 11.7842 15.0495 15.0495 16.8553 16.8553 22.4044 22.4044 k = 0.1167 0.0312 0.0189 ( 2327 PWs) bands (ev): -42.7717 -42.7717 -14.8185 -14.8185 -14.6132 -14.6132 -14.5347 -14.5347 -11.6987 -11.6987 -9.4909 -9.4909 2.2664 2.2664 5.6082 5.6082 5.6299 5.6299 6.1719 6.1719 6.4862 6.4862 6.5118 6.5118 11.7321 11.7321 15.0645 15.0645 16.8921 16.8921 22.4066 22.4066 k = 0.1000 0.0268 0.0162 ( 2327 PWs) bands (ev): -42.7717 -42.7717 -14.8174 -14.8174 -14.6129 -14.6129 -14.5347 -14.5347 -11.7057 -11.7057 -9.4835 -9.4835 2.2459 2.2459 5.6071 5.6071 5.6288 5.6288 6.2109 6.2109 6.4876 6.4876 6.5131 6.5131 11.6861 11.6861 15.0770 15.0770 16.9254 16.9254 22.4085 22.4085 k = 0.0833 0.0223 0.0135 ( 2327 PWs) bands (ev): -42.7717 -42.7717 -14.8164 -14.8164 -14.6126 -14.6126 -14.5347 -14.5347 -11.7117 -11.7117 -9.4770 -9.4770 2.2285 2.2285 5.6062 5.6062 5.6279 5.6279 6.2446 6.2446 6.4889 6.4889 6.5142 6.5142 11.6464 11.6464 15.0872 15.0872 16.9545 16.9545 22.4102 22.4102 k = 0.0667 0.0178 0.0108 ( 2333 PWs) bands (ev): -42.7717 -42.7717 -14.8157 -14.8157 -14.6124 -14.6124 -14.5347 -14.5347 -11.7166 -11.7166 -9.4717 -9.4717 2.2140 2.2140 5.6054 5.6054 5.6271 5.6271 6.2726 6.2726 6.4900 6.4900 6.5152 6.5152 11.6135 11.6135 15.0953 15.0953 16.9789 16.9789 22.4117 22.4117 k = 0.0500 0.0134 0.0081 ( 2339 PWs) bands (ev): -42.7717 -42.7717 -14.8151 -14.8151 -14.6122 -14.6122 -14.5348 -14.5348 -11.7205 -11.7205 -9.4675 -9.4675 2.2027 2.2027 5.6047 5.6047 5.6264 5.6264 6.2947 6.2947 6.4909 6.4909 6.5159 6.5159 11.5876 11.5876 15.1015 15.1015 16.9983 16.9983 22.4128 22.4128 k = 0.0333 0.0089 0.0054 ( 2339 PWs) bands (ev): -42.7717 -42.7717 -14.8146 -14.8146 -14.6121 -14.6121 -14.5348 -14.5348 -11.7234 -11.7234 -9.4644 -9.4644 2.1946 2.1946 5.6043 5.6043 5.6260 5.6260 6.3107 6.3107 6.4916 6.4916 6.5165 6.5165 11.5690 11.5690 15.1059 15.1059 17.0124 17.0124 22.4136 22.4136 k = 0.0167 0.0045 0.0027 ( 2337 PWs) bands (ev): -42.7717 -42.7717 -14.8143 -14.8143 -14.6120 -14.6120 -14.5347 -14.5347 -11.7251 -11.7251 -9.4626 -9.4626 2.1898 2.1898 5.6040 5.6040 5.6257 5.6257 6.3204 6.3204 6.4920 6.4920 6.5168 6.5168 11.5577 11.5577 15.1084 15.1084 17.0210 17.0210 22.4141 22.4141 k = 0.0000 0.0000 0.0000 ( 2331 PWs) bands (ev): -42.7717 -42.7717 -14.8142 -14.8142 -14.6119 -14.6119 -14.5347 -14.5347 -11.7256 -11.7256 -9.4620 -9.4620 2.1881 2.1881 5.6040 5.6040 5.6256 5.6256 6.3236 6.3236 6.4922 6.4922 6.5170 6.5170 11.5540 11.5540 15.1093 15.1093 17.0239 17.0239 22.4143 22.4143 k = 0.0000 0.0000 0.0000 ( 2331 PWs) bands (ev): -42.7717 -42.7717 -14.8142 -14.8142 -14.6119 -14.6119 -14.5347 -14.5347 -11.7256 -11.7256 -9.4620 -9.4620 2.1881 2.1881 5.6040 5.6040 5.6256 5.6256 6.3236 6.3236 6.4922 6.4922 6.5170 6.5170 11.5540 11.5540 15.1093 15.1093 17.0239 17.0239 22.4143 22.4143 k = 0.0046-0.0079-0.0151 ( 2337 PWs) bands (ev): -42.7717 -42.7717 -14.8142 -14.8142 -14.6121 -14.6121 -14.5349 -14.5349 -11.7248 -11.7248 -9.4618 -9.4618 2.1889 2.1889 5.6004 5.6004 5.6225 5.6225 6.3264 6.3264 6.4900 6.4900 6.5150 6.5150 11.5576 11.5576 15.1122 15.1122 17.0254 17.0254 22.4111 22.4111 k = 0.0091-0.0158-0.0301 ( 2333 PWs) bands (ev): -42.7716 -42.7716 -14.8140 -14.8140 -14.6123 -14.6123 -14.5353 -14.5353 -11.7224 -11.7224 -9.4611 -9.4611 2.1914 2.1914 5.5872 5.5872 5.6162 5.6162 6.3343 6.3343 6.4822 6.4822 6.5105 6.5105 11.5686 11.5686 15.1208 15.1208 17.0298 17.0298 22.3964 22.3964 k = 0.0137-0.0237-0.0452 ( 2335 PWs) bands (ev): -42.7715 -42.7715 -14.8138 -14.8138 -14.6128 -14.6128 -14.5360 -14.5360 -11.7183 -11.7183 -9.4601 -9.4601 2.1954 2.1954 5.5619 5.5619 5.6098 5.6098 6.3464 6.3464 6.4665 6.4665 6.5063 6.5063 11.5868 11.5868 15.1350 15.1350 17.0372 17.0372 22.3653 22.3653 k = 0.0182-0.0316-0.0603 ( 2333 PWs) bands (ev): -42.7713 -42.7713 -14.8136 -14.8136 -14.6135 -14.6135 -14.5370 -14.5370 -11.7126 -11.7126 -9.4586 -9.4586 2.2009 2.2009 5.5262 5.5262 5.6029 5.6029 6.3612 6.3612 6.4426 6.4426 6.5030 6.5030 11.6120 11.6120 15.1548 15.1548 17.0475 17.0475 22.3197 22.3197 k = 0.0228-0.0395-0.0753 ( 2339 PWs) bands (ev): -42.7711 -42.7711 -14.8133 -14.8133 -14.6144 -14.6144 -14.5383 -14.5383 -11.7053 -11.7053 -9.4567 -9.4567 2.2081 2.2081 5.4820 5.4820 5.5946 5.5946 6.3755 6.3755 6.4133 6.4133 6.5004 6.5004 11.6440 11.6440 15.1801 15.1801 17.0607 17.0607 22.2621 22.2621 k = 0.0273-0.0474-0.0904 ( 2339 PWs) bands (ev): -42.7708 -42.7708 -14.8129 -14.8129 -14.6154 -14.6154 -14.5399 -14.5399 -11.6964 -11.6964 -9.4543 -9.4543 2.2168 2.2168 5.4309 5.4309 5.5845 5.5845 6.3650 6.3650 6.4026 6.4026 6.4985 6.4985 11.6822 11.6822 15.2108 15.2108 17.0766 17.0766 22.1941 22.1941 k = 0.0319-0.0553-0.1055 ( 2331 PWs) bands (ev): -42.7705 -42.7705 -14.8124 -14.8124 -14.6166 -14.6166 -14.5415 -14.5415 -11.6859 -11.6859 -9.4516 -9.4516 2.2271 2.2271 5.3740 5.3740 5.5723 5.5723 6.3237 6.3237 6.4155 6.4155 6.4977 6.4977 11.7265 11.7265 15.2466 15.2466 17.0953 17.0953 22.1174 22.1174 k = 0.0364-0.0632-0.1205 ( 2333 PWs) bands (ev): -42.7701 -42.7701 -14.8119 -14.8119 -14.6181 -14.6181 -14.5435 -14.5435 -11.6738 -11.6738 -9.4485 -9.4485 2.2388 2.2388 5.3122 5.3122 5.5576 5.5576 6.2750 6.2750 6.4272 6.4272 6.4995 6.4995 11.7764 11.7764 15.2873 15.2873 17.1166 17.1166 22.0332 22.0332 k = 0.0410-0.0711-0.1356 ( 2335 PWs) bands (ev): -42.7697 -42.7697 -14.8114 -14.8114 -14.6198 -14.6198 -14.5457 -14.5457 -11.6601 -11.6601 -9.4450 -9.4450 2.2520 2.2520 5.2461 5.2461 5.5400 5.5400 6.2219 6.2219 6.4340 6.4340 6.5051 6.5051 11.8315 11.8315 15.3328 15.3328 17.1404 17.1404 21.9430 21.9430 k = 0.0455-0.0790-0.1507 ( 2339 PWs) bands (ev): -42.7693 -42.7693 -14.8109 -14.8109 -14.6217 -14.6217 -14.5480 -14.5480 -11.6449 -11.6449 -9.4411 -9.4411 2.2666 2.2666 5.1766 5.1766 5.5190 5.5190 6.1656 6.1656 6.4350 6.4350 6.5146 6.5146 11.8913 11.8913 15.3828 15.3828 17.1666 17.1666 21.8479 21.8479 k = 0.0501-0.0869-0.1657 ( 2337 PWs) bands (ev): -42.7688 -42.7688 -14.8104 -14.8104 -14.6238 -14.6238 -14.5504 -14.5504 -11.6282 -11.6282 -9.4369 -9.4369 2.2826 2.2826 5.1040 5.1040 5.4940 5.4940 6.1074 6.1074 6.4315 6.4315 6.5265 6.5265 11.9555 11.9555 15.4371 15.4371 17.1951 17.1951 21.7489 21.7489 k = 0.0546-0.0948-0.1808 ( 2339 PWs) bands (ev): -42.7683 -42.7683 -14.8099 -14.8099 -14.6261 -14.6261 -14.5530 -14.5530 -11.6100 -11.6100 -9.4323 -9.4323 2.2998 2.2998 5.0289 5.0289 5.4643 5.4643 6.0485 6.0485 6.4248 6.4248 6.5389 6.5389 12.0235 12.0235 15.4953 15.4953 17.2257 17.2257 21.6469 21.6469 k = 0.0592-0.1027-0.1959 ( 2343 PWs) bands (ev): -42.7677 -42.7677 -14.8094 -14.8094 -14.6287 -14.6287 -14.5556 -14.5556 -11.5903 -11.5903 -9.4274 -9.4274 2.3184 2.3184 4.9516 4.9516 5.4291 5.4291 5.9903 5.9903 6.4158 6.4158 6.5510 6.5510 12.0951 12.0951 15.5573 15.5573 17.2583 17.2583 21.5428 21.5428 k = 0.0637-0.1105-0.2109 ( 2343 PWs) bands (ev): -42.7671 -42.7671 -14.8090 -14.8090 -14.6313 -14.6313 -14.5583 -14.5583 -11.5691 -11.5691 -9.4222 -9.4222 2.3381 2.3381 4.8724 4.8724 5.3876 5.3876 5.9339 5.9339 6.4050 6.4050 6.5621 6.5621 12.1698 12.1698 15.6226 15.6226 17.2927 17.2927 21.4375 21.4375 k = 0.0683-0.1184-0.2260 ( 2335 PWs) bands (ev): -42.7664 -42.7664 -14.8086 -14.8086 -14.6341 -14.6341 -14.5610 -14.5610 -11.5466 -11.5466 -9.4167 -9.4167 2.3589 2.3589 4.7918 4.7918 5.3392 5.3392 5.8806 5.8806 6.3926 6.3926 6.5720 6.5720 12.2474 12.2474 15.6911 15.6911 17.3287 17.3287 21.3315 21.3316 k = 0.0729-0.1263-0.2411 ( 2337 PWs) bands (ev): -42.7657 -42.7657 -14.8084 -14.8084 -14.6370 -14.6370 -14.5638 -14.5638 -11.5226 -11.5226 -9.4109 -9.4109 2.3808 2.3808 4.7100 4.7100 5.2836 5.2836 5.8311 5.8311 6.3786 6.3786 6.5804 6.5804 12.3275 12.3275 15.7624 15.7624 17.3662 17.3662 21.2256 21.2256 k = 0.0774-0.1342-0.2562 ( 2337 PWs) bands (ev): -42.7650 -42.7650 -14.8083 -14.8083 -14.6401 -14.6401 -14.5665 -14.5665 -11.4972 -11.4972 -9.4049 -9.4049 2.4035 2.4035 4.6272 4.6272 5.2209 5.2209 5.7857 5.7857 6.3632 6.3632 6.5873 6.5873 12.4097 12.4097 15.8362 15.8362 17.4049 17.4049 21.1203 21.1203 k = 0.0820-0.1421-0.2712 ( 2339 PWs) bands (ev): -42.7643 -42.7643 -14.8084 -14.8084 -14.6433 -14.6433 -14.5692 -14.5692 -11.4706 -11.4706 -9.3986 -9.3986 2.4271 2.4271 4.5437 4.5437 5.1516 5.1516 5.7442 5.7442 6.3463 6.3463 6.5928 6.5928 12.4939 12.4939 15.9123 15.9123 17.4447 17.4447 21.0160 21.0160 k = 0.0865-0.1500-0.2863 ( 2339 PWs) bands (ev): -42.7635 -42.7635 -14.8087 -14.8087 -14.6465 -14.6465 -14.5719 -14.5719 -11.4426 -11.4426 -9.3922 -9.3922 2.4513 2.4513 4.4597 4.4597 5.0768 5.0768 5.7062 5.7062 6.3280 6.3280 6.5968 6.5968 12.5799 12.5799 15.9902 15.9902 17.4853 17.4853 20.9134 20.9134 k = 0.0911-0.1579-0.3014 ( 2341 PWs) bands (ev): -42.7627 -42.7627 -14.8092 -14.8092 -14.6497 -14.6497 -14.5745 -14.5745 -11.4134 -11.4134 -9.3855 -9.3855 2.4761 2.4761 4.3756 4.3756 4.9974 4.9974 5.6711 5.6711 6.3080 6.3080 6.5994 6.5994 12.6673 12.6673 16.0698 16.0698 17.5265 17.5265 20.8127 20.8127 k = 0.0956-0.1658-0.3164 ( 2341 PWs) bands (ev): -42.7618 -42.7618 -14.8100 -14.8100 -14.6528 -14.6528 -14.5772 -14.5772 -11.3829 -11.3829 -9.3788 -9.3788 2.5012 2.5012 4.2915 4.2915 4.9144 4.9144 5.6382 5.6382 6.2865 6.2865 6.6007 6.6007 12.7561 12.7561 16.1507 16.1507 17.5681 17.5681 20.7144 20.7144 k = 0.1002-0.1737-0.3315 ( 2347 PWs) bands (ev): -42.7610 -42.7610 -14.8112 -14.8112 -14.6559 -14.6559 -14.5798 -14.5798 -11.3513 -11.3513 -9.3719 -9.3719 2.5265 2.5265 4.2076 4.2076 4.8289 4.8289 5.6071 5.6071 6.2634 6.2634 6.6007 6.6007 12.8460 12.8460 16.2326 16.2326 17.6099 17.6099 20.6188 20.6188 k = 0.1047-0.1816-0.3466 ( 2347 PWs) bands (ev): -42.7601 -42.7601 -14.8126 -14.8126 -14.6588 -14.6588 -14.5823 -14.5823 -11.3185 -11.3185 -9.3649 -9.3649 2.5517 2.5517 4.1242 4.1242 4.7418 4.7418 5.5771 5.5771 6.2387 6.2387 6.5995 6.5995 12.9369 12.9369 16.3152 16.3152 17.6516 17.6516 20.5264 20.5264 k = 0.1093-0.1895-0.3616 ( 2349 PWs) bands (ev): -42.7592 -42.7592 -14.8144 -14.8144 -14.6615 -14.6615 -14.5848 -14.5848 -11.2846 -11.2846 -9.3579 -9.3579 2.5766 2.5766 4.0414 4.0414 4.6538 4.6538 5.5480 5.5480 6.2122 6.2122 6.5971 6.5971 13.0287 13.0287 16.3983 16.3983 17.6931 17.6931 20.4372 20.4372 k = 0.1138-0.1974-0.3767 ( 2351 PWs) bands (ev): -42.7582 -42.7582 -14.8166 -14.8166 -14.6641 -14.6641 -14.5872 -14.5872 -11.2497 -11.2497 -9.3508 -9.3508 2.6009 2.6009 3.9594 3.9594 4.5658 4.5658 5.5195 5.5195 6.1841 6.1841 6.5937 6.5937 13.1212 13.1212 16.4815 16.4815 17.7340 17.7340 20.3518 20.3518 k = 0.1184-0.2053-0.3918 ( 2351 PWs) bands (ev): -42.7573 -42.7573 -14.8191 -14.8191 -14.6664 -14.6664 -14.5896 -14.5896 -11.2137 -11.2137 -9.3437 -9.3437 2.6243 2.6243 3.8784 3.8784 4.4785 4.4785 5.4913 5.4913 6.1543 6.1543 6.5893 6.5893 13.2144 13.2144 16.5646 16.5646 17.7741 17.7741 20.2702 20.2702 k = 0.1229-0.2132-0.4068 ( 2355 PWs) bands (ev): -42.7563 -42.7563 -14.8220 -14.8220 -14.6685 -14.6685 -14.5919 -14.5919 -11.1768 -11.1768 -9.3367 -9.3367 2.6463 2.6463 3.7986 3.7986 4.3926 4.3926 5.4634 5.4634 6.1227 6.1227 6.5840 6.5840 13.3082 13.3082 16.6472 16.6472 17.8132 17.8132 20.1927 20.1927 k = 0.1275-0.2211-0.4219 ( 2361 PWs) bands (ev): -42.7554 -42.7554 -14.8253 -14.8253 -14.6703 -14.6703 -14.5942 -14.5942 -11.1390 -11.1390 -9.3297 -9.3297 2.6665 2.6665 3.7201 3.7201 4.3086 4.3086 5.4356 5.4356 6.0894 6.0894 6.5779 6.5779 13.4024 13.4024 16.7292 16.7292 17.8511 17.8511 20.1196 20.1196 k = 0.1320-0.2290-0.4370 ( 2361 PWs) bands (ev): -42.7544 -42.7544 -14.8289 -14.8289 -14.6720 -14.6720 -14.5963 -14.5963 -11.1003 -11.1003 -9.3229 -9.3229 2.6844 2.6844 3.6432 3.6432 4.2274 4.2274 5.4079 5.4079 6.0543 6.0543 6.5709 6.5709 13.4970 13.4970 16.8102 16.8102 17.8876 17.8876 20.0510 20.0510 k = 0.1366-0.2369-0.4520 ( 2359 PWs) bands (ev): -42.7534 -42.7534 -14.8328 -14.8328 -14.6733 -14.6733 -14.5984 -14.5984 -11.0608 -11.0608 -9.3162 -9.3162 2.6994 2.6994 3.5679 3.5679 4.1496 4.1496 5.3805 5.3805 6.0175 6.0175 6.5632 6.5632 13.5919 13.5919 16.8899 16.8899 17.9225 17.9225 19.9871 19.9871 k = 0.1411-0.2448-0.4671 ( 2365 PWs) bands (ev): -42.7524 -42.7524 -14.8371 -14.8371 -14.6746 -14.6746 -14.6004 -14.6004 -11.0205 -11.0205 -9.3096 -9.3096 2.7109 2.7109 3.4945 3.4945 4.0760 4.0760 5.3531 5.3531 5.9790 5.9790 6.5548 6.5548 13.6871 13.6871 16.9680 16.9680 17.9556 17.9556 19.9279 19.9279 k = 0.1457-0.2527-0.4822 ( 2367 PWs) bands (ev): -42.7514 -42.7514 -14.8415 -14.8415 -14.6758 -14.6758 -14.6022 -14.6022 -10.9796 -10.9796 -9.3033 -9.3033 2.7180 2.7180 3.4229 3.4229 4.0072 4.0072 5.3261 5.3261 5.9388 5.9388 6.5458 6.5458 13.7824 13.7824 17.0443 17.0443 17.9868 17.9868 19.8737 19.8737 k = 0.1503-0.2606-0.4972 ( 2363 PWs) bands (ev): -42.7504 -42.7504 -14.8461 -14.8461 -14.6768 -14.6768 -14.6039 -14.6039 -10.9380 -10.9380 -9.2972 -9.2972 2.7203 2.7203 3.3535 3.3535 3.9441 3.9441 5.2995 5.2995 5.8969 5.8969 6.5361 6.5361 13.8779 13.8779 17.1185 17.1185 18.0160 18.0160 19.8243 19.8243 k = 0.1548-0.2685-0.5123 ( 2363 PWs) bands (ev): -42.7494 -42.7494 -14.8509 -14.8509 -14.6777 -14.6777 -14.6055 -14.6055 -10.8958 -10.8958 -9.2914 -9.2914 2.7169 2.7169 3.2863 3.2863 3.8871 3.8871 5.2735 5.2735 5.8535 5.8535 6.5259 6.5259 13.9734 13.9734 17.1902 17.1902 18.0430 18.0430 19.7799 19.7799 k = 0.1594-0.2764-0.5274 ( 2363 PWs) bands (ev): -42.7484 -42.7484 -14.8558 -14.8558 -14.6787 -14.6787 -14.6069 -14.6069 -10.8531 -10.8531 -9.2859 -9.2859 2.7074 2.7074 3.2214 3.2214 3.8367 3.8367 5.2482 5.2482 5.8084 5.8084 6.5151 6.5151 14.0690 14.0690 17.2592 17.2592 18.0680 18.0680 19.7404 19.7404 k = 0.1639-0.2843-0.5424 ( 2363 PWs) bands (ev): -42.7474 -42.7474 -14.8608 -14.8608 -14.6797 -14.6797 -14.6081 -14.6081 -10.8100 -10.8100 -9.2808 -9.2808 2.6914 2.6914 3.1590 3.1590 3.7931 3.7931 5.2240 5.2240 5.7619 5.7619 6.5038 6.5038 14.1644 14.1644 17.3253 17.3253 18.0909 18.0909 19.7057 19.7057 k = 0.1685-0.2922-0.5575 ( 2361 PWs) bands (ev): -42.7464 -42.7464 -14.8658 -14.8658 -14.6808 -14.6808 -14.6091 -14.6091 -10.7665 -10.7665 -9.2760 -9.2760 2.6690 2.6690 3.0991 3.0991 3.7561 3.7561 5.2009 5.2009 5.7139 5.7139 6.4920 6.4920 14.2598 14.2598 17.3882 17.3882 18.1118 18.1118 19.6757 19.6757 k = 0.1730-0.3001-0.5726 ( 2365 PWs) bands (ev): -42.7454 -42.7454 -14.8708 -14.8708 -14.6821 -14.6821 -14.6100 -14.6100 -10.7227 -10.7227 -9.2717 -9.2717 2.6404 2.6404 3.0418 3.0418 3.7254 3.7254 5.1794 5.1794 5.6645 5.6645 6.4798 6.4798 14.3549 14.3549 17.4476 17.4476 18.1309 18.1309 19.6502 19.6502 k = 0.1776-0.3080-0.5876 ( 2367 PWs) bands (ev): -42.7444 -42.7444 -14.8758 -14.8758 -14.6835 -14.6835 -14.6105 -14.6105 -10.6786 -10.6786 -9.2678 -9.2678 2.6062 2.6062 2.9873 2.9873 3.7000 3.7000 5.1597 5.1597 5.6138 5.6138 6.4671 6.4671 14.4498 14.4498 17.5035 17.5035 18.1482 18.1482 19.6290 19.6290 k = 0.1821-0.3159-0.6027 ( 2369 PWs) bands (ev): -42.7435 -42.7435 -14.8807 -14.8807 -14.6852 -14.6852 -14.6109 -14.6109 -10.6343 -10.6343 -9.2644 -9.2644 2.5674 2.5674 2.9356 2.9356 3.6789 3.6789 5.1421 5.1421 5.5619 5.5619 6.4540 6.4540 14.5443 14.5443 17.5556 17.5556 18.1642 18.1642 19.6119 19.6119 k = 0.1867-0.3238-0.6178 ( 2361 PWs) bands (ev): -42.7425 -42.7425 -14.8853 -14.8853 -14.6869 -14.6869 -14.6111 -14.6111 -10.5899 -10.5899 -9.2615 -9.2615 2.5247 2.5247 2.8869 2.8869 3.6611 3.6611 5.1269 5.1269 5.5089 5.5089 6.4405 6.4405 14.6385 14.6385 17.6038 17.6038 18.1790 18.1790 19.5986 19.5986 k = 0.1912-0.3316-0.6328 ( 2361 PWs) bands (ev): -42.7416 -42.7416 -14.8899 -14.8899 -14.6889 -14.6889 -14.6110 -14.6110 -10.5454 -10.5454 -9.2591 -9.2591 2.4792 2.4792 2.8411 2.8411 3.6453 3.6453 5.1145 5.1145 5.4548 5.4548 6.4266 6.4266 14.7321 14.7321 17.6481 17.6481 18.1928 18.1928 19.5888 19.5888 k = 0.1958-0.3395-0.6479 ( 2361 PWs) bands (ev): -42.7407 -42.7407 -14.8944 -14.8944 -14.6911 -14.6911 -14.6108 -14.6108 -10.5010 -10.5010 -9.2573 -9.2573 2.4318 2.4318 2.7983 2.7983 3.6303 3.6303 5.1052 5.1052 5.3997 5.3997 6.4123 6.4123 14.8252 14.8252 17.6884 17.6884 18.2060 18.2060 19.5823 19.5823 k = 0.2003-0.3474-0.6630 ( 2359 PWs) bands (ev): -42.7398 -42.7398 -14.8986 -14.8986 -14.6936 -14.6936 -14.6104 -14.6104 -10.4567 -10.4567 -9.2561 -9.2561 2.3832 2.3832 2.7586 2.7586 3.6152 3.6152 5.0991 5.0991 5.3437 5.3437 6.3977 6.3977 14.9176 14.9176 17.7247 17.7247 18.2189 18.2189 19.5789 19.5789 k = 0.2049-0.3553-0.6780 ( 2363 PWs) bands (ev): -42.7389 -42.7389 -14.9027 -14.9027 -14.6962 -14.6962 -14.6098 -14.6098 -10.4126 -10.4126 -9.2555 -9.2555 2.3344 2.3344 2.7221 2.7221 3.5992 3.5992 5.0965 5.0965 5.2870 5.2870 6.3827 6.3827 15.0092 15.0092 17.7572 17.7572 18.2317 18.2317 19.5783 19.5783 k = 0.2094-0.3632-0.6931 ( 2363 PWs) bands (ev): -42.7381 -42.7381 -14.9065 -14.9065 -14.6991 -14.6991 -14.6092 -14.6092 -10.3687 -10.3687 -9.2556 -9.2556 2.2858 2.2858 2.6887 2.6887 3.5815 3.5815 5.0976 5.0976 5.2296 5.2296 6.3675 6.3675 15.1000 15.1000 17.7859 17.7859 18.2447 18.2447 19.5802 19.5802 k = 0.2140-0.3711-0.7082 ( 2363 PWs) bands (ev): -42.7372 -42.7372 -14.9100 -14.9100 -14.7021 -14.7021 -14.6084 -14.6084 -10.3251 -10.3251 -9.2563 -9.2563 2.2381 2.2381 2.6585 2.6585 3.5616 3.5616 5.1023 5.1023 5.1717 5.1717 6.3519 6.3519 15.1898 15.1898 17.8109 17.8109 18.2581 18.2581 19.5846 19.5846 k = 0.2186-0.3790-0.7233 ( 2365 PWs) bands (ev): -42.7365 -42.7365 -14.9133 -14.9133 -14.7052 -14.7052 -14.6075 -14.6075 -10.2819 -10.2819 -9.2577 -9.2577 2.1917 2.1917 2.6315 2.6315 3.5392 3.5392 5.1099 5.1099 5.1141 5.1141 6.3360 6.3360 15.2785 15.2785 17.8323 17.8323 18.2722 18.2722 19.5912 19.5912 k = 0.2231-0.3869-0.7383 ( 2363 PWs) bands (ev): -42.7357 -42.7357 -14.9163 -14.9163 -14.7085 -14.7085 -14.6066 -14.6066 -10.2392 -10.2392 -9.2597 -9.2597 2.1471 2.1471 2.6078 2.6078 3.5140 3.5140 5.0546 5.0546 5.1227 5.1227 6.3199 6.3199 15.3660 15.3660 17.8501 17.8501 18.2872 18.2872 19.6000 19.6000 k = 0.2277-0.3948-0.7534 ( 2363 PWs) bands (ev): -42.7349 -42.7349 -14.9190 -14.9190 -14.7120 -14.7120 -14.6056 -14.6056 -10.1971 -10.1971 -9.2624 -9.2624 2.1045 2.1045 2.5872 2.5872 3.4860 3.4860 4.9957 4.9957 5.1380 5.1380 6.3035 6.3035 15.4523 15.4523 17.8645 17.8645 18.3031 18.3031 19.6108 19.6108 k = 0.2322-0.4027-0.7685 ( 2363 PWs) bands (ev): -42.7342 -42.7342 -14.9214 -14.9214 -14.7156 -14.7156 -14.6045 -14.6045 -10.1555 -10.1555 -9.2659 -9.2659 2.0642 2.0642 2.5699 2.5699 3.4552 3.4552 4.9367 4.9367 5.1565 5.1565 6.2869 6.2869 15.5371 15.5371 17.8755 17.8755 18.3201 18.3201 19.6235 19.6235 k = 0.2368-0.4106-0.7835 ( 2363 PWs) bands (ev): -42.7335 -42.7335 -14.9235 -14.9235 -14.7192 -14.7192 -14.6035 -14.6035 -10.1146 -10.1146 -9.2700 -9.2700 2.0265 2.0265 2.5557 2.5557 3.4216 3.4216 4.8778 4.8778 5.1779 5.1779 6.2700 6.2700 15.6203 15.6203 17.8832 17.8832 18.3383 18.3383 19.6383 19.6383 k = 0.2413-0.4185-0.7986 ( 2371 PWs) bands (ev): -42.7329 -42.7329 -14.9254 -14.9254 -14.7230 -14.7230 -14.6025 -14.6025 -10.0745 -10.0745 -9.2749 -9.2749 1.9915 1.9915 2.5446 2.5446 3.3854 3.3854 4.8191 4.8191 5.2019 5.2019 6.2530 6.2530 15.7019 15.7019 17.8875 17.8875 18.3578 18.3578 19.6548 19.6548 k = 0.2459-0.4264-0.8137 ( 2365 PWs) bands (ev): -42.7323 -42.7323 -14.9269 -14.9269 -14.7268 -14.7268 -14.6015 -14.6015 -10.0352 -10.0352 -9.2804 -9.2804 1.9594 1.9594 2.5366 2.5366 3.3469 3.3469 4.7608 4.7608 5.2282 5.2282 6.2358 6.2358 15.7817 15.7817 17.8884 17.8884 18.3786 18.3786 19.6733 19.6733 k = 0.2504-0.4343-0.8287 ( 2365 PWs) bands (ev): -42.7317 -42.7317 -14.9281 -14.9281 -14.7306 -14.7306 -14.6005 -14.6005 -9.9967 -9.9967 -9.2867 -9.2867 1.9304 1.9304 2.5315 2.5315 3.3063 3.3063 4.7029 4.7029 5.2565 5.2565 6.2184 6.2184 15.8595 15.8595 17.8859 17.8859 18.4006 18.4006 19.6936 19.6936 k = 0.2550-0.4422-0.8438 ( 2369 PWs) bands (ev): -42.7311 -42.7311 -14.9291 -14.9291 -14.7345 -14.7345 -14.5995 -14.5995 -9.9593 -9.9593 -9.2937 -9.2937 1.9046 1.9046 2.5293 2.5293 3.2638 3.2638 4.6457 4.6457 5.2865 5.2865 6.2008 6.2008 15.9353 15.9353 17.8798 17.8798 18.4240 18.4240 19.7157 19.7157 k = 0.2595-0.4501-0.8589 ( 2367 PWs) bands (ev): -42.7306 -42.7306 -14.9298 -14.9298 -14.7384 -14.7384 -14.5985 -14.5985 -9.9228 -9.9228 -9.3013 -9.3013 1.8820 1.8820 2.5299 2.5299 3.2197 3.2197 4.5894 4.5894 5.3179 5.3179 6.1832 6.1832 16.0088 16.0088 17.8700 17.8700 18.4486 18.4486 19.7395 19.7395 k = 0.2641-0.4580-0.8739 ( 2363 PWs) bands (ev): -42.7301 -42.7301 -14.9301 -14.9301 -14.7423 -14.7423 -14.5976 -14.5976 -9.8873 -9.8873 -9.3096 -9.3096 1.8627 1.8627 2.5331 2.5331 3.1743 3.1743 4.5340 4.5340 5.3505 5.3505 6.1655 6.1655 16.0800 16.0800 17.8566 17.8566 18.4743 18.4743 19.7651 19.7651 k = 0.2686-0.4659-0.8890 ( 2365 PWs) bands (ev): -42.7297 -42.7297 -14.9302 -14.9302 -14.7462 -14.7462 -14.5968 -14.5968 -9.8530 -9.8530 -9.3185 -9.3185 1.8467 1.8467 2.5387 2.5387 3.1278 3.1278 4.4800 4.4800 5.3838 5.3838 6.1477 6.1477 16.1487 16.1487 17.8394 17.8394 18.5011 18.5011 19.7922 19.7922 k = 0.2732-0.4738-0.9041 ( 2363 PWs) bands (ev): -42.7293 -42.7293 -14.9301 -14.9301 -14.7499 -14.7499 -14.5960 -14.5960 -9.8198 -9.8198 -9.3281 -9.3281 1.8340 1.8340 2.5467 2.5467 3.0806 3.0806 4.4274 4.4274 5.4177 5.4177 6.1298 6.1298 16.2147 16.2147 17.8183 17.8183 18.5288 18.5288 19.8209 19.8209 k = 0.2777-0.4817-0.9191 ( 2359 PWs) bands (ev): -42.7289 -42.7289 -14.9298 -14.9298 -14.7537 -14.7537 -14.5953 -14.5953 -9.7877 -9.7877 -9.3383 -9.3383 1.8245 1.8245 2.5566 2.5566 3.0330 3.0330 4.3765 4.3765 5.4521 5.4521 6.1119 6.1119 16.2780 16.2780 17.7933 17.7933 18.5572 18.5572 19.8509 19.8509 k = 0.2823-0.4896-0.9342 ( 2359 PWs) bands (ev): -42.7285 -42.7285 -14.9292 -14.9292 -14.7573 -14.7573 -14.5946 -14.5946 -9.7569 -9.7569 -9.3491 -9.3491 1.8182 1.8182 2.5684 2.5684 2.9853 2.9853 4.3276 4.3276 5.4865 5.4865 6.0940 6.0940 16.3385 16.3385 17.7644 17.7644 18.5862 18.5862 19.8821 19.8821 k = 0.2868-0.4975-0.9493 ( 2361 PWs) bands (ev): -42.7282 -42.7282 -14.9285 -14.9285 -14.7609 -14.7609 -14.5941 -14.5941 -9.7274 -9.7274 -9.3604 -9.3604 1.8149 1.8149 2.5816 2.5816 2.9378 2.9378 4.2810 4.2810 5.5209 5.5209 6.0761 6.0761 16.3958 16.3958 17.7316 17.7316 18.6155 18.6155 19.9142 19.9142 k = 0.2914-0.5054-0.9643 ( 2361 PWs) bands (ev): -42.7279 -42.7279 -14.9277 -14.9277 -14.7642 -14.7642 -14.5935 -14.5935 -9.6992 -9.6992 -9.3723 -9.3723 1.8144 1.8144 2.5959 2.5959 2.8909 2.8909 4.2371 4.2371 5.5551 5.5551 6.0582 6.0582 16.4500 16.4500 17.6949 17.6949 18.6448 18.6448 19.9470 19.9470 k = 0.2960-0.5133-0.9794 ( 2363 PWs) bands (ev): -42.7277 -42.7277 -14.9268 -14.9268 -14.7674 -14.7674 -14.5931 -14.5931 -9.6722 -9.6722 -9.3847 -9.3847 1.8165 1.8165 2.6110 2.6110 2.8451 2.8451 4.1962 4.1962 5.5889 5.5889 6.0404 6.0404 16.5009 16.5009 17.6545 17.6545 18.6737 18.6737 19.9800 19.9800 k = 0.3005-0.5212-0.9945 ( 2365 PWs) bands (ev): -42.7274 -42.7274 -14.9258 -14.9258 -14.7704 -14.7704 -14.5927 -14.5927 -9.6466 -9.6466 -9.3975 -9.3975 1.8209 1.8209 2.6263 2.6263 2.8007 2.8007 4.1588 4.1588 5.6221 5.6221 6.0227 6.0227 16.5484 16.5484 17.6105 17.6105 18.7019 18.7019 20.0128 20.0128 k = 0.3051-0.5291-1.0095 ( 2361 PWs) bands (ev): -42.7272 -42.7272 -14.9247 -14.9247 -14.7731 -14.7731 -14.5924 -14.5924 -9.6223 -9.6223 -9.4108 -9.4108 1.8270 1.8270 2.6415 2.6415 2.7585 2.7585 4.1253 4.1253 5.6547 5.6547 6.0051 6.0051 16.5924 16.5924 17.5630 17.5630 18.7287 18.7287 20.0449 20.0449 k = 0.3096-0.5370-1.0246 ( 2359 PWs) bands (ev): -42.7271 -42.7271 -14.9237 -14.9237 -14.7755 -14.7755 -14.5921 -14.5921 -9.5994 -9.5994 -9.4245 -9.4245 1.8343 1.8343 2.6560 2.6560 2.7190 2.7190 4.0962 4.0962 5.6864 5.6864 5.9877 5.9877 16.6327 16.6327 17.5122 17.5122 18.7537 18.7537 20.0755 20.0755 k = 0.3142-0.5449-1.0397 ( 2359 PWs) bands (ev): -42.7270 -42.7270 -14.9227 -14.9227 -14.7776 -14.7776 -14.5919 -14.5919 -9.5778 -9.5778 -9.4386 -9.4386 1.8422 1.8422 2.6688 2.6688 2.6835 2.6835 4.0719 4.0719 5.7172 5.7172 5.9704 5.9704 16.6693 16.6693 17.4584 17.4584 18.7760 18.7760 20.1039 20.1039 k = 0.3187-0.5527-1.0547 ( 2357 PWs) bands (ev): -42.7268 -42.7268 -14.9219 -14.9219 -14.7793 -14.7793 -14.5918 -14.5918 -9.5575 -9.5575 -9.4529 -9.4529 1.8497 1.8497 2.6512 2.6512 2.6811 2.6811 4.0530 4.0530 5.7470 5.7470 5.9533 5.9533 16.7020 16.7020 17.4017 17.4017 18.7948 18.7948 20.1292 20.1292 k = 0.3233-0.5606-1.0698 ( 2365 PWs) bands (ev): -42.7268 -42.7268 -14.9213 -14.9213 -14.7806 -14.7806 -14.5918 -14.5918 -9.5385 -9.5385 -9.4676 -9.4676 1.8557 1.8557 2.6254 2.6254 2.6901 2.6901 4.0399 4.0399 5.7757 5.7757 5.9365 5.9365 16.7308 16.7308 17.3423 17.3423 18.8093 18.8093 20.1506 20.1506 k = 0.3278-0.5685-1.0849 ( 2363 PWs) bands (ev): -42.7267 -42.7267 -14.9208 -14.9208 -14.7814 -14.7814 -14.5917 -14.5917 -9.5209 -9.5209 -9.4825 -9.4825 1.8592 1.8592 2.6062 2.6062 2.6964 2.6964 4.0331 4.0331 5.8032 5.8032 5.9199 5.9199 16.7557 16.7557 17.2805 17.2805 18.8183 18.8183 20.1676 20.1676 k = 0.3324-0.5764-1.0999 ( 2363 PWs) bands (ev): -42.7267 -42.7267 -14.9206 -14.9206 -14.7818 -14.7818 -14.5918 -14.5918 -9.5045 -9.5045 -9.4976 -9.4976 1.8592 1.8592 2.5948 2.5948 2.6995 2.6995 4.0328 4.0328 5.8293 5.8293 5.9037 5.9037 16.7766 16.7766 17.2165 17.2165 18.8209 18.8209 20.1800 20.1800 k = 0.3369-0.5843-1.1150 ( 2365 PWs) bands (ev): -42.7267 -42.7267 -14.9207 -14.9207 -14.7816 -14.7816 -14.5919 -14.5919 -9.5129 -9.5129 -9.4894 -9.4894 1.8546 1.8546 2.5921 2.5921 2.6993 2.6993 4.0392 4.0392 5.8540 5.8540 5.8880 5.8880 16.7935 16.7935 17.1506 17.1506 18.8158 18.8158 20.1887 20.1887 k = 0.3415-0.5922-1.1301 ( 2365 PWs) bands (ev): -42.7268 -42.7268 -14.9211 -14.9211 -14.7810 -14.7810 -14.5920 -14.5920 -9.5283 -9.5283 -9.4755 -9.4755 1.8449 1.8449 2.5986 2.5986 2.6955 2.6955 4.0522 4.0522 5.8705 5.8705 5.8794 5.8794 16.8065 16.8065 17.0828 17.0828 18.8022 18.8022 20.1949 20.1949 k = 0.6585-0.4584-1.0491 ( 2365 PWs) bands (ev): -42.7268 -42.7268 -14.9211 -14.9211 -14.7810 -14.7810 -14.5920 -14.5920 -9.5283 -9.5283 -9.4755 -9.4755 1.8449 1.8449 2.5986 2.5986 2.6955 2.6955 4.0522 4.0522 5.8705 5.8705 5.8794 5.8794 16.8065 16.8065 17.0828 17.0828 18.8022 18.8022 20.1949 20.1949 k = 0.6540-0.4415-1.0491 ( 2365 PWs) bands (ev): -42.7268 -42.7268 -14.9217 -14.9217 -14.7798 -14.7798 -14.5922 -14.5922 -9.5437 -9.5437 -9.4628 -9.4628 1.8301 1.8301 2.6143 2.6143 2.6882 2.6882 4.0717 4.0717 5.8567 5.8567 5.9001 5.9001 16.8155 16.8155 17.0138 17.0138 18.7795 18.7795 20.2004 20.2004 k = 0.6495-0.4246-1.0491 ( 2365 PWs) bands (ev): -42.7269 -42.7269 -14.9228 -14.9228 -14.7782 -14.7782 -14.5923 -14.5923 -9.5592 -9.5592 -9.4513 -9.4513 1.8104 1.8104 2.6388 2.6388 2.6777 2.6777 4.0973 4.0973 5.8421 5.8421 5.9205 5.9205 16.8207 16.8207 16.9434 16.9434 18.7470 18.7470 20.2065 20.2065 k = 0.6449-0.4076-1.0491 ( 2365 PWs) bands (ev): -42.7270 -42.7270 -14.9241 -14.9241 -14.7761 -14.7761 -14.5925 -14.5925 -9.5746 -9.5746 -9.4409 -9.4409 1.7866 1.7866 2.6627 2.6627 2.6730 2.6730 4.1288 4.1288 5.8279 5.8279 5.9394 5.9394 16.8222 16.8222 16.8719 16.8719 18.7048 18.7048 20.2145 20.2145 k = 0.6404-0.3907-1.0491 ( 2369 PWs) bands (ev): -42.7271 -42.7271 -14.9256 -14.9256 -14.7736 -14.7736 -14.5928 -14.5928 -9.5901 -9.5901 -9.4315 -9.4315 1.7592 1.7592 2.6472 2.6472 2.7122 2.7122 4.1655 4.1655 5.8143 5.8143 5.9567 5.9567 16.7986 16.7986 16.8210 16.8210 18.6528 18.6528 20.2249 20.2249 k = 0.6359-0.3738-1.0491 ( 2367 PWs) bands (ev): -42.7272 -42.7272 -14.9275 -14.9275 -14.7707 -14.7707 -14.5930 -14.5930 -9.6054 -9.6054 -9.4232 -9.4232 1.7292 1.7292 2.6285 2.6285 2.7588 2.7588 4.2069 4.2069 5.8012 5.8012 5.9726 5.9726 16.7254 16.7254 16.8155 16.8155 18.5916 18.5916 20.2377 20.2377 k = 0.6313-0.3569-1.0491 ( 2371 PWs) bands (ev): -42.7274 -42.7274 -14.9295 -14.9295 -14.7674 -14.7674 -14.5933 -14.5933 -9.6207 -9.6207 -9.4158 -9.4158 1.6971 1.6971 2.6078 2.6078 2.8111 2.8111 4.2526 4.2526 5.7887 5.7887 5.9868 5.9868 16.6512 16.6512 16.8072 16.8072 18.5218 18.5218 20.2527 20.2527 k = 0.6268-0.3400-1.0491 ( 2371 PWs) bands (ev): -42.7275 -42.7275 -14.9318 -14.9318 -14.7639 -14.7639 -14.5935 -14.5935 -9.6357 -9.6357 -9.4093 -9.4093 1.6636 1.6636 2.5855 2.5855 2.8685 2.8685 4.3018 4.3018 5.7769 5.7769 5.9994 5.9994 16.5764 16.5764 16.7960 16.7960 18.4443 18.4443 20.2697 20.2697 k = 0.6223-0.3230-1.0491 ( 2371 PWs) bands (ev): -42.7277 -42.7277 -14.9343 -14.9343 -14.7601 -14.7601 -14.5937 -14.5937 -9.6507 -9.6507 -9.4037 -9.4037 1.6292 1.6292 2.5619 2.5619 2.9301 2.9301 4.3541 4.3541 5.7659 5.7659 6.0104 6.0104 16.5012 16.5012 16.7821 16.7821 18.3598 18.3598 20.2879 20.2879 k = 0.6178-0.3061-1.0491 ( 2369 PWs) bands (ev): -42.7279 -42.7279 -14.9368 -14.9368 -14.7561 -14.7561 -14.5939 -14.5939 -9.6653 -9.6653 -9.3989 -9.3989 1.5945 1.5945 2.5374 2.5374 2.9954 2.9954 4.4088 4.4088 5.7557 5.7557 6.0197 6.0197 16.4258 16.4258 16.7658 16.7658 18.2693 18.2693 20.3071 20.3071 k = 0.6132-0.2892-1.0491 ( 2367 PWs) bands (ev): -42.7281 -42.7281 -14.9394 -14.9394 -14.7520 -14.7520 -14.5940 -14.5940 -9.6798 -9.6798 -9.3948 -9.3948 1.5596 1.5596 2.5123 2.5123 3.0640 3.0640 4.4655 4.4655 5.7464 5.7464 6.0273 6.0273 16.3502 16.3502 16.7474 16.7474 18.1737 18.1737 20.3269 20.3269 k = 0.6087-0.2723-1.0491 ( 2371 PWs) bands (ev): -42.7283 -42.7283 -14.9422 -14.9422 -14.7478 -14.7478 -14.5942 -14.5942 -9.6939 -9.6939 -9.3914 -9.3914 1.5249 1.5249 2.4869 2.4869 3.1352 3.1352 4.5234 4.5234 5.7381 5.7381 6.0333 6.0333 16.2748 16.2748 16.7270 16.7270 18.0741 18.0741 20.3467 20.3467 k = 0.6042-0.2554-1.0491 ( 2369 PWs) bands (ev): -42.7285 -42.7285 -14.9449 -14.9449 -14.7435 -14.7435 -14.5943 -14.5943 -9.7077 -9.7077 -9.3887 -9.3887 1.4907 1.4907 2.4614 2.4614 3.2088 3.2088 4.5822 4.5822 5.7309 5.7309 6.0376 6.0376 16.1997 16.1997 16.7049 16.7049 17.9712 17.9712 20.3665 20.3665 k = 0.5996-0.2384-1.0491 ( 2369 PWs) bands (ev): -42.7287 -42.7287 -14.9477 -14.9477 -14.7392 -14.7392 -14.5944 -14.5944 -9.7212 -9.7212 -9.3865 -9.3865 1.4571 1.4571 2.4360 2.4360 3.2843 3.2843 4.6413 4.6413 5.7250 5.7250 6.0402 6.0402 16.1251 16.1251 16.6814 16.6814 17.8661 17.8661 20.3859 20.3859 k = 0.5951-0.2215-1.0491 ( 2369 PWs) bands (ev): -42.7289 -42.7289 -14.9505 -14.9505 -14.7350 -14.7350 -14.5944 -14.5944 -9.7343 -9.7343 -9.3849 -9.3849 1.4242 1.4242 2.4109 2.4109 3.3614 3.3614 4.7001 4.7001 5.7204 5.7204 6.0411 6.0411 16.0511 16.0511 16.6565 16.6565 17.7596 17.7596 20.4049 20.4049 k = 0.5906-0.2046-1.0491 ( 2377 PWs) bands (ev): -42.7291 -42.7291 -14.9533 -14.9533 -14.7308 -14.7308 -14.5945 -14.5945 -9.7469 -9.7469 -9.3837 -9.3837 1.3923 1.3923 2.3862 2.3862 3.4395 3.4395 4.7580 4.7580 5.7174 5.7174 6.0404 6.0404 15.9780 15.9780 16.6305 16.6305 17.6526 17.6526 20.4232 20.4232 k = 0.5860-0.1877-1.0491 ( 2373 PWs) bands (ev): -42.7293 -42.7293 -14.9559 -14.9559 -14.7267 -14.7267 -14.5944 -14.5944 -9.7592 -9.7592 -9.3830 -9.3830 1.3615 1.3615 2.3621 2.3621 3.5185 3.5185 4.8146 4.8146 5.7161 5.7161 6.0380 6.0380 15.9060 15.9060 16.6036 16.6036 17.5461 17.5461 20.4373 20.4373 k = 0.5815-0.1707-1.0491 ( 2373 PWs) bands (ev): -42.7295 -42.7295 -14.9586 -14.9586 -14.7227 -14.7227 -14.5942 -14.5942 -9.7709 -9.7709 -9.3826 -9.3826 1.3318 1.3318 2.3388 2.3388 3.5979 3.5979 4.8693 4.8693 5.7167 5.7167 6.0340 6.0340 15.8353 15.8353 16.5758 16.5758 17.4409 17.4409 20.4210 20.4210 k = 0.5770-0.1538-1.0491 ( 2369 PWs) bands (ev): -42.7297 -42.7297 -14.9612 -14.9612 -14.7189 -14.7189 -14.5940 -14.5940 -9.7822 -9.7822 -9.3826 -9.3826 1.3034 1.3034 2.3162 2.3162 3.6773 3.6773 4.9216 4.9216 5.7194 5.7194 6.0284 6.0284 15.7663 15.7663 16.5472 16.5472 17.3379 17.3379 20.4010 20.4010 k = 0.5725-0.1369-1.0491 ( 2363 PWs) bands (ev): -42.7299 -42.7299 -14.9636 -14.9636 -14.7152 -14.7152 -14.5936 -14.5936 -9.7929 -9.7929 -9.3828 -9.3828 1.2762 1.2762 2.2946 2.2946 3.7564 3.7564 4.9709 4.9709 5.7243 5.7243 6.0213 6.0213 15.6990 15.6990 16.5178 16.5178 17.2381 17.2381 20.3792 20.3792 k = 0.5679-0.1200-1.0491 ( 2371 PWs) bands (ev): -42.7301 -42.7301 -14.9661 -14.9661 -14.7118 -14.7118 -14.5934 -14.5934 -9.8031 -9.8031 -9.3832 -9.3832 1.2505 1.2505 2.2740 2.2740 3.8347 3.8347 5.0167 5.0167 5.7316 5.7316 6.0126 6.0126 15.6338 15.6338 16.4876 16.4876 17.1422 17.1422 20.3561 20.3561 k = 0.5634-0.1031-1.0491 ( 2371 PWs) bands (ev): -42.7303 -42.7303 -14.9684 -14.9684 -14.7085 -14.7085 -14.5930 -14.5930 -9.8128 -9.8128 -9.3839 -9.3839 1.2261 1.2261 2.2545 2.2545 3.9120 3.9120 5.0586 5.0586 5.7414 5.7414 6.0025 6.0025 15.5711 15.5711 16.4564 16.4564 17.0514 17.0514 20.3322 20.3322 k = 0.5589-0.0861-1.0491 ( 2371 PWs) bands (ev): -42.7305 -42.7305 -14.9706 -14.9706 -14.7055 -14.7055 -14.5925 -14.5925 -9.8218 -9.8218 -9.3847 -9.3847 1.2033 1.2033 2.2360 2.2360 3.9877 3.9877 5.0963 5.0963 5.7537 5.7537 5.9911 5.9911 15.5109 15.5109 16.4240 16.4240 16.9665 16.9665 20.3079 20.3079 k = 0.5543-0.0692-1.0491 ( 2371 PWs) bands (ev): -42.7307 -42.7307 -14.9726 -14.9726 -14.7027 -14.7027 -14.5920 -14.5920 -9.8303 -9.8303 -9.3856 -9.3856 1.1820 1.1820 2.2188 2.2188 4.0613 4.0613 5.1296 5.1296 5.7682 5.7682 5.9785 5.9785 15.4537 15.4537 16.3905 16.3905 16.8884 16.8884 20.2837 20.2837 k = 0.5498-0.0523-1.0491 ( 2373 PWs) bands (ev): -42.7308 -42.7308 -14.9745 -14.9745 -14.7001 -14.7001 -14.5915 -14.5915 -9.8382 -9.8382 -9.3865 -9.3865 1.1623 1.1623 2.2028 2.2028 4.1325 4.1325 5.1586 5.1586 5.7846 5.7846 5.9650 5.9650 15.3998 15.3998 16.3556 16.3556 16.8178 16.8178 20.2600 20.2600 k = 0.5453-0.0354-1.0491 ( 2371 PWs) bands (ev): -42.7310 -42.7310 -14.9763 -14.9763 -14.6978 -14.6978 -14.5910 -14.5910 -9.8454 -9.8454 -9.3875 -9.3875 1.1441 1.1441 2.1880 2.1880 4.2007 4.2007 5.1833 5.1833 5.8025 5.8025 5.9506 5.9506 15.3493 15.3493 16.3194 16.3194 16.7554 16.7554 20.2371 20.2371 k = 0.5408-0.0185-1.0491 ( 2365 PWs) bands (ev): -42.7311 -42.7311 -14.9779 -14.9779 -14.6956 -14.6956 -14.5904 -14.5904 -9.8520 -9.8520 -9.3885 -9.3885 1.1277 1.1277 2.1746 2.1746 4.2654 4.2654 5.2041 5.2041 5.8213 5.8213 5.9358 5.9358 15.3026 15.3026 16.2825 16.2825 16.7013 16.7013 20.2154 20.2154 k = 0.5362-0.0015-1.0491 ( 2361 PWs) bands (ev): -42.7312 -42.7312 -14.9794 -14.9794 -14.6938 -14.6938 -14.5898 -14.5898 -9.8579 -9.8579 -9.3895 -9.3895 1.1128 1.1128 2.1625 2.1625 4.3259 4.3259 5.2213 5.2213 5.8401 5.8401 5.9209 5.9209 15.2600 15.2600 16.2454 16.2454 16.6554 16.6554 20.1952 20.1952 k = 0.5317 0.0154-1.0491 ( 2359 PWs) bands (ev): -42.7313 -42.7313 -14.9807 -14.9807 -14.6921 -14.6921 -14.5892 -14.5892 -9.8631 -9.8631 -9.3904 -9.3904 1.0997 1.0997 2.1517 2.1517 4.3817 4.3817 5.2354 5.2354 5.8581 5.8581 5.9065 5.9065 15.2218 15.2218 16.2092 16.2092 16.6171 16.6171 20.1767 20.1767 k = 0.5272 0.0323-1.0491 ( 2356 PWs) bands (ev): -42.7314 -42.7314 -14.9818 -14.9818 -14.6907 -14.6907 -14.5887 -14.5887 -9.8677 -9.8677 -9.3912 -9.3912 1.0883 1.0883 2.1424 2.1424 4.4321 4.4321 5.2466 5.2466 5.8723 5.8723 5.8954 5.8954 15.1881 15.1881 16.1750 16.1750 16.5858 16.5858 20.1603 20.1603 k = 0.5226 0.0492-1.0491 ( 2354 PWs) bands (ev): -42.7315 -42.7315 -14.9827 -14.9827 -14.6896 -14.6896 -14.5883 -14.5883 -9.8716 -9.8716 -9.3920 -9.3920 1.0786 1.0786 2.1344 2.1344 4.4764 4.4764 5.2555 5.2555 5.8716 5.8716 5.8984 5.8984 15.1591 15.1591 16.1440 16.1440 16.5607 16.5607 20.1461 20.1461 k = 0.5181 0.0661-1.0491 ( 2354 PWs) bands (ev): -42.7316 -42.7316 -14.9835 -14.9835 -14.6886 -14.6886 -14.5879 -14.5879 -9.8748 -9.8748 -9.3926 -9.3926 1.0707 1.0707 2.1279 2.1279 4.5139 4.5139 5.2623 5.2623 5.8617 5.8617 5.9100 5.9100 15.1352 15.1352 16.1172 16.1172 16.5411 16.5411 20.1342 20.1342 k = 0.5136 0.0831-1.0491 ( 2356 PWs) bands (ev): -42.7316 -42.7316 -14.9842 -14.9842 -14.6879 -14.6879 -14.5876 -14.5876 -9.8773 -9.8773 -9.3931 -9.3931 1.0645 1.0645 2.1228 2.1228 4.5439 4.5439 5.2673 5.2673 5.8521 5.8521 5.9206 5.9206 15.1164 15.1164 16.0956 16.0956 16.5264 16.5264 20.1249 20.1249 k = 0.5091 0.1000-1.0491 ( 2360 PWs) bands (ev): -42.7317 -42.7317 -14.9846 -14.9846 -14.6874 -14.6874 -14.5874 -14.5874 -9.8790 -9.8790 -9.3935 -9.3935 1.0600 1.0600 2.1192 2.1192 4.5658 4.5658 5.2708 5.2708 5.8447 5.8447 5.9286 5.9286 15.1029 15.1029 16.0796 16.0796 16.5162 16.5162 20.1181 20.1181 k = 0.5045 0.1169-1.0491 ( 2366 PWs) bands (ev): -42.7317 -42.7317 -14.9850 -14.9850 -14.6872 -14.6872 -14.5873 -14.5873 -9.8801 -9.8801 -9.3937 -9.3937 1.0574 1.0574 2.1170 2.1170 4.5792 4.5792 5.2727 5.2727 5.8400 5.8400 5.9335 5.9335 15.0947 15.0947 16.0699 16.0699 16.5102 16.5102 20.1140 20.1140 k = 0.5000 0.1338-1.0491 ( 2368 PWs) bands (ev): -42.7317 -42.7317 -14.9851 -14.9851 -14.6871 -14.6871 -14.5873 -14.5873 -9.8805 -9.8805 -9.3938 -9.3938 1.0565 1.0565 2.1162 2.1162 4.5837 4.5837 5.2734 5.2734 5.8384 5.8384 5.9352 5.9352 15.0920 15.0920 16.0666 16.0666 16.5082 16.5082 20.1127 20.1127 k = 0.5000 0.1338-1.0491 ( 2368 PWs) bands (ev): -42.7317 -42.7317 -14.9851 -14.9851 -14.6871 -14.6871 -14.5873 -14.5873 -9.8805 -9.8805 -9.3938 -9.3938 1.0565 1.0565 2.1162 2.1162 4.5837 4.5837 5.2734 5.2734 5.8384 5.8384 5.9352 5.9352 15.0920 15.0920 16.0666 16.0666 16.5082 16.5082 20.1127 20.1127 k = 0.5144 0.1377-1.0418 ( 2364 PWs) bands (ev): -42.7317 -42.7317 -14.9850 -14.9850 -14.6870 -14.6870 -14.5872 -14.5872 -9.8809 -9.8809 -9.3935 -9.3935 1.0570 1.0570 2.1164 2.1164 4.5837 4.5837 5.2729 5.2729 5.8377 5.8377 5.9352 5.9352 15.0939 15.0939 16.0676 16.0676 16.5102 16.5102 20.1067 20.1067 k = 0.5288 0.1415-1.0344 ( 2359 PWs) bands (ev): -42.7317 -42.7317 -14.9849 -14.9849 -14.6870 -14.6870 -14.5872 -14.5872 -9.8821 -9.8821 -9.3926 -9.3926 1.0585 1.0585 2.1169 2.1169 4.5838 4.5838 5.2716 5.2716 5.8357 5.8357 5.9353 5.9353 15.0994 15.0994 16.0705 16.0705 16.5161 16.5161 20.0888 20.0888 k = 0.5432 0.1454-1.0270 ( 2357 PWs) bands (ev): -42.7317 -42.7317 -14.9848 -14.9848 -14.6870 -14.6870 -14.5872 -14.5872 -9.8841 -9.8841 -9.3911 -9.3911 1.0609 1.0609 2.1178 2.1178 4.5840 4.5840 5.2694 5.2694 5.8323 5.8323 5.9354 5.9354 15.1086 15.1086 16.0753 16.0753 16.5260 16.5260 20.0595 20.0595 k = 0.5576 0.1493-1.0197 ( 2355 PWs) bands (ev): -42.7317 -42.7317 -14.9847 -14.9847 -14.6870 -14.6870 -14.5872 -14.5872 -9.8869 -9.8869 -9.3892 -9.3892 1.0643 1.0643 2.1190 2.1190 4.5842 4.5842 5.2662 5.2662 5.8276 5.8276 5.9356 5.9356 15.1214 15.1214 16.0819 16.0819 16.5399 16.5399 20.0192 20.0192 k = 0.5721 0.1531-1.0123 ( 2352 PWs) bands (ev): -42.7318 -42.7318 -14.9845 -14.9845 -14.6869 -14.6869 -14.5872 -14.5872 -9.8904 -9.8904 -9.3867 -9.3867 1.0687 1.0687 2.1205 2.1205 4.5844 4.5844 5.2620 5.2620 5.8218 5.8218 5.9359 5.9359 15.1378 15.1378 16.0902 16.0902 16.5579 16.5579 19.9686 19.9686 k = 0.5865 0.1570-1.0050 ( 2350 PWs) bands (ev): -42.7318 -42.7318 -14.9843 -14.9843 -14.6869 -14.6869 -14.5872 -14.5872 -9.8946 -9.8946 -9.3837 -9.3837 1.0740 1.0740 2.1223 2.1223 4.5848 4.5848 5.2568 5.2568 5.8148 5.8148 5.9362 5.9362 15.1577 15.1577 16.0999 16.0999 16.5800 16.5800 19.9085 19.9085 k = 0.6009 0.1608-0.9976 ( 2354 PWs) bands (ev): -42.7318 -42.7318 -14.9841 -14.9841 -14.6868 -14.6868 -14.5872 -14.5872 -9.8995 -9.8995 -9.3803 -9.3803 1.0802 1.0802 2.1245 2.1245 4.5852 4.5852 5.2506 5.2506 5.8069 5.8069 5.9365 5.9365 15.1810 15.1810 16.1110 16.1110 16.6063 16.6063 19.8396 19.8396 k = 0.6153 0.1647-0.9902 ( 2356 PWs) bands (ev): -42.7318 -42.7318 -14.9838 -14.9838 -14.6868 -14.6868 -14.5873 -14.5873 -9.9049 -9.9049 -9.3766 -9.3766 1.0873 1.0873 2.1269 2.1269 4.5856 4.5856 5.2434 5.2434 5.7982 5.7982 5.9370 5.9370 15.2075 15.2075 16.1233 16.1233 16.6369 16.6369 19.7628 19.7628 k = 0.6297 0.1685-0.9829 ( 2357 PWs) bands (ev): -42.7319 -42.7319 -14.9835 -14.9835 -14.6868 -14.6868 -14.5873 -14.5873 -9.9109 -9.9109 -9.3725 -9.3725 1.0953 1.0953 2.1297 2.1297 4.5861 4.5861 5.2350 5.2350 5.7889 5.7889 5.9375 5.9375 15.2371 15.2371 16.1365 16.1365 16.6718 16.6718 19.6788 19.6788 k = 0.6441 0.1724-0.9755 ( 2357 PWs) bands (ev): -42.7319 -42.7319 -14.9832 -14.9832 -14.6867 -14.6867 -14.5873 -14.5873 -9.9173 -9.9173 -9.3682 -9.3682 1.1042 1.1042 2.1328 2.1328 4.5867 4.5867 5.2255 5.2255 5.7791 5.7791 5.9381 5.9381 15.2698 15.2698 16.1506 16.1506 16.7109 16.7109 19.5886 19.5886 k = 0.6585 0.1763-0.9682 ( 2357 PWs) bands (ev): -42.7319 -42.7319 -14.9828 -14.9828 -14.6866 -14.6866 -14.5874 -14.5874 -9.9242 -9.9242 -9.3638 -9.3638 1.1138 1.1138 2.1362 2.1362 4.5874 4.5874 5.2147 5.2147 5.7692 5.7692 5.9387 5.9387 15.3052 15.3052 16.1654 16.1654 16.7543 16.7543 19.4927 19.4927 k = 0.6585 0.1763-0.9682 ( 2357 PWs) bands (ev): -42.7319 -42.7319 -14.9828 -14.9828 -14.6866 -14.6866 -14.5874 -14.5874 -9.9242 -9.9242 -9.3638 -9.3638 1.1138 1.1138 2.1362 2.1362 4.5874 4.5874 5.2147 5.2147 5.7692 5.7692 5.9387 5.9387 15.3052 15.3052 16.1654 16.1654 16.7543 16.7543 19.4927 19.4927 k = 0.6559 0.1756-0.9510 ( 2353 PWs) bands (ev): -42.7321 -42.7321 -14.9814 -14.9814 -14.6865 -14.6865 -14.5878 -14.5878 -9.9398 -9.9398 -9.3574 -9.3574 1.1263 1.1263 2.1449 2.1449 4.5913 4.5913 5.2076 5.2076 5.7781 5.7781 5.9410 5.9410 15.2837 15.2837 16.1743 16.1743 16.7884 16.7884 19.4458 19.4458 k = 0.6533 0.1749-0.9338 ( 2354 PWs) bands (ev): -42.7323 -42.7323 -14.9796 -14.9796 -14.6864 -14.6864 -14.5883 -14.5883 -9.9585 -9.9585 -9.3505 -9.3505 1.1429 1.1429 2.1561 2.1561 4.5963 4.5963 5.1960 5.1960 5.7905 5.7905 5.9440 5.9440 15.2554 15.2554 16.1860 16.1860 16.8315 16.8315 19.3991 19.3991 k = 0.6507 0.1742-0.9166 ( 2350 PWs) bands (ev): -42.7326 -42.7326 -14.9774 -14.9774 -14.6863 -14.6863 -14.5888 -14.5888 -9.9801 -9.9801 -9.3433 -9.3433 1.1636 1.1636 2.1699 2.1699 4.6023 4.6023 5.1807 5.1807 5.8058 5.8058 5.9477 5.9477 15.2214 15.2214 16.1997 16.1997 16.8829 16.8829 19.3528 19.3528 k = 0.6481 0.1735-0.8994 ( 2346 PWs) bands (ev): -42.7329 -42.7329 -14.9749 -14.9749 -14.6861 -14.6861 -14.5895 -14.5895 -10.0041 -10.0041 -9.3361 -9.3361 1.1883 1.1883 2.1863 2.1863 4.6093 4.6093 5.1623 5.1623 5.8232 5.8232 5.9521 5.9521 15.1830 15.1830 16.2150 16.2150 16.9417 16.9417 19.3072 19.3072 k = 0.6455 0.1728-0.8822 ( 2346 PWs) bands (ev): -42.7333 -42.7333 -14.9721 -14.9721 -14.6860 -14.6860 -14.5902 -14.5902 -10.0304 -10.0304 -9.3291 -9.3291 1.2169 1.2169 2.2051 2.2051 4.6173 4.6173 5.1416 5.1416 5.8422 5.8422 5.9572 5.9572 15.1413 15.1413 16.2313 16.2313 17.0070 17.0070 19.2623 19.2623 k = 0.6429 0.1721-0.8650 ( 2344 PWs) bands (ev): -42.7337 -42.7337 -14.9689 -14.9689 -14.6858 -14.6858 -14.5910 -14.5910 -10.0586 -10.0586 -9.3226 -9.3226 1.2495 1.2495 2.2263 2.2263 4.6264 4.6264 5.1192 5.1192 5.8620 5.8620 5.9629 5.9629 15.0973 15.0973 16.2483 16.2483 17.0779 17.0779 19.2183 19.2183 k = 0.6403 0.1714-0.8478 ( 2350 PWs) bands (ev): -42.7341 -42.7341 -14.9655 -14.9655 -14.6856 -14.6856 -14.5919 -14.5919 -10.0885 -10.0885 -9.3167 -9.3167 1.2858 1.2858 2.2497 2.2497 4.6363 4.6363 5.0955 5.0955 5.8823 5.8823 5.9694 5.9694 15.0516 15.0516 16.2657 16.2657 17.1536 17.1536 19.1754 19.1754 k = 0.6377 0.1707-0.8306 ( 2356 PWs) bands (ev): -42.7346 -42.7346 -14.9617 -14.9617 -14.6855 -14.6855 -14.5928 -14.5928 -10.1198 -10.1198 -9.3116 -9.3116 1.3258 1.3258 2.2754 2.2754 4.6472 4.6472 5.0711 5.0711 5.9026 5.9026 5.9764 5.9764 15.0049 15.0049 16.2833 16.2833 17.2332 17.2332 19.1340 19.1340 k = 0.6351 0.1700-0.8134 ( 2358 PWs) bands (ev): -42.7352 -42.7352 -14.9577 -14.9577 -14.6854 -14.6854 -14.5937 -14.5937 -10.1525 -10.1525 -9.3073 -9.3073 1.3695 1.3695 2.3032 2.3032 4.6591 4.6591 5.0464 5.0464 5.9226 5.9226 5.9842 5.9842 14.9577 14.9577 16.3008 16.3008 17.3159 17.3159 19.0943 19.0943 k = 0.6325 0.1693-0.7962 ( 2356 PWs) bands (ev): -42.7357 -42.7357 -14.9533 -14.9533 -14.6852 -14.6852 -14.5946 -14.5946 -10.1863 -10.1863 -9.3039 -9.3039 1.4168 1.4168 2.3330 2.3330 4.6719 4.6719 5.0217 5.0217 5.9421 5.9421 5.9926 5.9926 14.9103 14.9103 16.3179 16.3179 17.4009 17.4009 19.0567 19.0567 k = 0.6299 0.1686-0.7790 ( 2362 PWs) bands (ev): -42.7363 -42.7363 -14.9487 -14.9487 -14.6852 -14.6852 -14.5955 -14.5955 -10.2211 -10.2211 -9.3014 -9.3014 1.4675 1.4675 2.3647 2.3647 4.6857 4.6857 4.9972 4.9972 5.9607 5.9607 6.0017 6.0017 14.8632 14.8632 16.3342 16.3342 17.4872 17.4872 19.0220 19.0220 k = 0.6273 0.1679-0.7618 ( 2363 PWs) bands (ev): -42.7370 -42.7370 -14.9438 -14.9438 -14.6851 -14.6851 -14.5964 -14.5964 -10.2567 -10.2567 -9.3000 -9.3000 1.5215 1.5215 2.3981 2.3981 4.7003 4.7003 4.9733 4.9733 5.9784 5.9784 6.0115 6.0115 14.8164 14.8164 16.3495 16.3495 17.5737 17.5737 18.9907 18.9907 k = 0.6247 0.1672-0.7446 ( 2359 PWs) bands (ev): -42.7377 -42.7377 -14.9387 -14.9387 -14.6850 -14.6850 -14.5973 -14.5973 -10.2930 -10.2930 -9.2996 -9.2996 1.5787 1.5787 2.4331 2.4331 4.7158 4.7158 4.9503 4.9503 5.9950 5.9950 6.0220 6.0220 14.7703 14.7703 16.3632 16.3632 17.6594 17.6594 18.9639 18.9639 k = 0.6221 0.1665-0.7274 ( 2357 PWs) bands (ev): -42.7384 -42.7384 -14.9333 -14.9333 -14.6851 -14.6851 -14.5981 -14.5981 -10.3299 -10.3299 -9.3003 -9.3003 1.6390 1.6390 2.4694 2.4694 4.7321 4.7321 4.9283 4.9283 6.0102 6.0102 6.0331 6.0331 14.7250 14.7250 16.3750 16.3750 17.7427 17.7427 18.9429 18.9429 k = 0.6195 0.1658-0.7102 ( 2355 PWs) bands (ev): -42.7391 -42.7391 -14.9277 -14.9277 -14.6851 -14.6851 -14.5989 -14.5989 -10.3673 -10.3673 -9.3019 -9.3019 1.7022 1.7022 2.5070 2.5070 4.7492 4.7492 4.9077 4.9077 6.0243 6.0243 6.0448 6.0448 14.6806 14.6806 16.3842 16.3842 17.8219 17.8219 18.9291 18.9291 k = 0.6169 0.1651-0.6930 ( 2353 PWs) bands (ev): -42.7399 -42.7399 -14.9220 -14.9220 -14.6853 -14.6853 -14.5995 -14.5995 -10.4050 -10.4050 -9.3046 -9.3046 1.7682 1.7682 2.5455 2.5455 4.7670 4.7670 4.8888 4.8888 6.0374 6.0374 6.0567 6.0567 14.6371 14.6371 16.3904 16.3904 17.8949 17.8949 18.9247 18.9247 k = 0.6143 0.1644-0.6758 ( 2352 PWs) bands (ev): -42.7407 -42.7407 -14.9161 -14.9161 -14.6855 -14.6855 -14.6001 -14.6001 -10.4430 -10.4430 -9.3083 -9.3083 1.8368 1.8368 2.5849 2.5849 4.7855 4.7855 4.8718 4.8718 6.0496 6.0496 6.0686 6.0686 14.5947 14.5947 16.3929 16.3929 17.9594 17.9594 18.9315 18.9315 k = 0.6117 0.1637-0.6586 ( 2356 PWs) bands (ev): -42.7415 -42.7415 -14.9101 -14.9101 -14.6857 -14.6857 -14.6006 -14.6006 -10.4812 -10.4812 -9.3130 -9.3130 1.9079 1.9079 2.6248 2.6248 4.8044 4.8044 4.8573 4.8573 6.0612 6.0612 6.0802 6.0802 14.5535 14.5535 16.3913 16.3913 18.0132 18.0132 18.9515 18.9515 k = 0.6091 0.1630-0.6414 ( 2356 PWs) bands (ev): -42.7424 -42.7424 -14.9041 -14.9041 -14.6861 -14.6861 -14.6010 -14.6010 -10.5194 -10.5194 -9.3185 -9.3185 1.9811 1.9811 2.6651 2.6651 4.8223 4.8223 4.8468 4.8468 6.0719 6.0719 6.0917 6.0917 14.5133 14.5133 16.3849 16.3849 18.0550 18.0550 18.9858 18.9858 k = 0.6065 0.1623-0.6242 ( 2354 PWs) bands (ev): -42.7433 -42.7433 -14.8979 -14.8979 -14.6864 -14.6864 -14.6012 -14.6012 -10.5577 -10.5577 -9.3250 -9.3250 2.0565 2.0565 2.7056 2.7056 4.8285 4.8285 4.8514 4.8514 6.0816 6.0816 6.1032 6.1032 14.4744 14.4744 16.3732 16.3732 18.0841 18.0841 19.0344 19.0344 k = 0.6039 0.1616-0.6070 ( 2354 PWs) bands (ev): -42.7442 -42.7442 -14.8917 -14.8917 -14.6868 -14.6868 -14.6013 -14.6013 -10.5959 -10.5959 -9.3323 -9.3323 2.1336 2.1336 2.7460 2.7460 4.8237 4.8237 4.8705 4.8705 6.0901 6.0901 6.1150 6.1150 14.4366 14.4366 16.3557 16.3557 18.1011 18.1011 19.0960 19.0960 k = 0.6013 0.1610-0.5898 ( 2354 PWs) bands (ev): -42.7451 -42.7451 -14.8856 -14.8856 -14.6872 -14.6872 -14.6012 -14.6012 -10.6339 -10.6339 -9.3403 -9.3403 2.2122 2.2122 2.7860 2.7860 4.8203 4.8203 4.8920 4.8920 6.0970 6.0970 6.1271 6.1271 14.4000 14.4000 16.3322 16.3322 18.1075 18.1075 19.1682 19.1682 k = 0.5987 0.1603-0.5726 ( 2352 PWs) bands (ev): -42.7460 -42.7460 -14.8795 -14.8795 -14.6876 -14.6876 -14.6009 -14.6009 -10.6717 -10.6717 -9.3492 -9.3492 2.2920 2.2920 2.8257 2.8257 4.8200 4.8200 4.9145 4.9145 6.1025 6.1025 6.1396 6.1396 14.3646 14.3646 16.3023 16.3023 18.1047 18.1047 19.2482 19.2482 k = 0.5961 0.1596-0.5554 ( 2352 PWs) bands (ev): -42.7470 -42.7470 -14.8736 -14.8736 -14.6880 -14.6880 -14.6006 -14.6006 -10.7092 -10.7092 -9.3587 -9.3587 2.3727 2.3727 2.8649 2.8649 4.8233 4.8233 4.9376 4.9376 6.1065 6.1065 6.1525 6.1525 14.3304 14.3304 16.2660 16.2660 18.0940 18.0940 19.3333 19.3333 k = 0.5935 0.1589-0.5382 ( 2352 PWs) bands (ev): -42.7479 -42.7479 -14.8678 -14.8678 -14.6883 -14.6883 -14.6001 -14.6001 -10.7464 -10.7464 -9.3688 -9.3688 2.4537 2.4537 2.9035 2.9035 4.8304 4.8304 4.9613 4.9613 6.1091 6.1091 6.1656 6.1656 14.2973 14.2973 16.2232 16.2232 18.0764 18.0764 19.4207 19.4207 k = 0.5909 0.1582-0.5210 ( 2354 PWs) bands (ev): -42.7489 -42.7489 -14.8622 -14.8622 -14.6885 -14.6885 -14.5994 -14.5994 -10.7831 -10.7831 -9.3795 -9.3795 2.5342 2.5342 2.9420 2.9420 4.8417 4.8417 4.9854 4.9854 6.1104 6.1104 6.1789 6.1789 14.2653 14.2653 16.1742 16.1742 18.0523 18.0523 19.5081 19.5081 k = 0.5884 0.1575-0.5038 ( 2348 PWs) bands (ev): -42.7498 -42.7498 -14.8568 -14.8568 -14.6885 -14.6885 -14.5985 -14.5985 -10.8194 -10.8194 -9.3907 -9.3907 2.6134 2.6134 2.9808 2.9808 4.8574 4.8574 5.0100 5.0100 6.1104 6.1104 6.1923 6.1923 14.2344 14.2344 16.1190 16.1190 18.0220 18.0220 19.5934 19.5934 k = 0.5858 0.1568-0.4866 ( 2346 PWs) bands (ev): -42.7508 -42.7508 -14.8517 -14.8517 -14.6883 -14.6883 -14.5975 -14.5975 -10.8551 -10.8551 -9.4023 -9.4023 2.6898 2.6898 3.0210 3.0210 4.8775 4.8775 5.0349 5.0349 6.1093 6.1093 6.2057 6.2057 14.2046 14.2046 16.0582 16.0582 17.9857 17.9857 19.6753 19.6753 k = 0.5832 0.1561-0.4694 ( 2342 PWs) bands (ev): -42.7518 -42.7518 -14.8470 -14.8470 -14.6879 -14.6879 -14.5963 -14.5963 -10.8902 -10.8902 -9.4143 -9.4143 2.7614 2.7614 3.0642 3.0642 4.9021 4.9021 5.0602 5.0602 6.1070 6.1070 6.2192 6.2192 14.1757 14.1757 15.9921 15.9921 17.9433 17.9433 19.7532 19.7532 k = 0.5806 0.1554-0.4522 ( 2340 PWs) bands (ev): -42.7528 -42.7528 -14.8427 -14.8427 -14.6872 -14.6872 -14.5951 -14.5951 -10.9247 -10.9247 -9.4267 -9.4267 2.8258 2.8258 3.1126 3.1126 4.9312 4.9312 5.0857 5.0857 6.1037 6.1037 6.2326 6.2326 14.1479 14.1479 15.9211 15.9211 17.8950 17.8950 19.8276 19.8276 k = 0.5780 0.1547-0.4350 ( 2333 PWs) bands (ev): -42.7537 -42.7537 -14.8389 -14.8389 -14.6862 -14.6862 -14.5936 -14.5936 -10.9585 -10.9585 -9.4393 -9.4393 2.8806 2.8806 3.1683 3.1683 4.9648 4.9648 5.1115 5.1115 6.0994 6.0994 6.2459 6.2459 14.1210 14.1210 15.8457 15.8457 17.8412 17.8412 19.8999 19.8999 k = 0.5754 0.1540-0.4178 ( 2329 PWs) bands (ev): -42.7547 -42.7547 -14.8356 -14.8356 -14.6848 -14.6848 -14.5920 -14.5920 -10.9915 -10.9915 -9.4522 -9.4522 2.9246 2.9246 3.2323 3.2323 5.0027 5.0027 5.1374 5.1374 6.0941 6.0941 6.2591 6.2591 14.0949 14.0949 15.7665 15.7665 17.7822 17.7822 19.9716 19.9716 k = 0.5728 0.1533-0.4006 ( 2331 PWs) bands (ev): -42.7557 -42.7557 -14.8328 -14.8328 -14.6832 -14.6832 -14.5903 -14.5903 -11.0238 -11.0238 -9.4652 -9.4652 2.9587 2.9587 3.3037 3.3037 5.0448 5.0448 5.1634 5.1634 6.0879 6.0879 6.2721 6.2721 14.0698 14.0698 15.6839 15.6839 17.7184 17.7184 20.0442 20.0442 k = 0.5702 0.1526-0.3834 ( 2333 PWs) bands (ev): -42.7566 -42.7566 -14.8305 -14.8305 -14.6812 -14.6812 -14.5886 -14.5886 -11.0553 -11.0553 -9.4783 -9.4783 2.9844 2.9844 3.3808 3.3808 5.0906 5.0906 5.1894 5.1894 6.0810 6.0810 6.2848 6.2848 14.0454 14.0454 15.5985 15.5985 17.6505 17.6505 20.1191 20.1191 k = 0.5676 0.1519-0.3662 ( 2336 PWs) bands (ev): -42.7576 -42.7576 -14.8288 -14.8288 -14.6788 -14.6788 -14.5867 -14.5867 -11.0859 -11.0859 -9.4915 -9.4915 3.0037 3.0037 3.4617 3.4617 5.1399 5.1399 5.2154 5.2154 6.0734 6.0734 6.2973 6.2973 14.0218 14.0218 15.5107 15.5107 17.5792 17.5792 20.1971 20.1971 k = 0.5650 0.1512-0.3490 ( 2336 PWs) bands (ev): -42.7585 -42.7585 -14.8275 -14.8275 -14.6762 -14.6762 -14.5847 -14.5847 -11.1156 -11.1156 -9.5046 -9.5046 3.0179 3.0179 3.5449 3.5449 5.1922 5.1922 5.2415 5.2415 6.0651 6.0651 6.3095 6.3095 13.9989 13.9989 15.4210 15.4210 17.5051 17.5051 20.2785 20.2785 k = 0.5624 0.1505-0.3318 ( 2333 PWs) bands (ev): -42.7594 -42.7594 -14.8268 -14.8268 -14.6733 -14.6733 -14.5826 -14.5826 -11.1443 -11.1443 -9.5177 -9.5177 3.0282 3.0282 3.6294 3.6294 5.2465 5.2465 5.2680 5.2680 6.0564 6.0564 6.3214 6.3214 13.9768 13.9768 15.3300 15.3300 17.4289 17.4289 20.3637 20.3637 k = 0.5598 0.1498-0.3146 ( 2335 PWs) bands (ev): -42.7603 -42.7603 -14.8264 -14.8264 -14.6701 -14.6701 -14.5804 -14.5804 -11.1722 -11.1722 -9.5307 -9.5307 3.0353 3.0353 3.7144 3.7144 5.2902 5.2902 5.3072 5.3072 6.0474 6.0474 6.3329 6.3329 13.9553 13.9553 15.2380 15.2380 17.3512 17.3512 20.4524 20.4524 k = 0.5572 0.1491-0.2974 ( 2332 PWs) bands (ev): -42.7612 -42.7612 -14.8265 -14.8265 -14.6668 -14.6668 -14.5781 -14.5781 -11.1990 -11.1990 -9.5435 -9.5435 3.0398 3.0398 3.7994 3.7994 5.3166 5.3166 5.3648 5.3648 6.0382 6.0382 6.3440 6.3440 13.9345 13.9345 15.1455 15.1455 17.2728 17.2728 20.5447 20.5447 k = 0.5546 0.1484-0.2802 ( 2332 PWs) bands (ev): -42.7620 -42.7620 -14.8269 -14.8269 -14.6634 -14.6634 -14.5757 -14.5757 -11.2248 -11.2248 -9.5560 -9.5560 3.0422 3.0422 3.8838 3.8838 5.3417 5.3417 5.4243 5.4243 6.0292 6.0292 6.3547 6.3547 13.9142 13.9142 15.0529 15.0529 17.1943 17.1943 20.6400 20.6400 k = 0.5520 0.1477-0.2630 ( 2330 PWs) bands (ev): -42.7628 -42.7628 -14.8276 -14.8276 -14.6599 -14.6599 -14.5732 -14.5732 -11.2495 -11.2495 -9.5684 -9.5684 3.0429 3.0429 3.9674 3.9674 5.3662 5.3662 5.4841 5.4841 6.0208 6.0208 6.3649 6.3649 13.8946 13.8946 14.9607 14.9607 17.1161 17.1161 20.7383 20.7383 k = 0.5494 0.1470-0.2458 ( 2336 PWs) bands (ev): -42.7636 -42.7636 -14.8285 -14.8285 -14.6564 -14.6564 -14.5707 -14.5707 -11.2732 -11.2732 -9.5804 -9.5804 3.0423 3.0423 4.0498 4.0498 5.3901 5.3901 5.5430 5.5430 6.0135 6.0135 6.3747 6.3747 13.8756 13.8756 14.8693 14.8693 17.0388 17.0388 20.8389 20.8389 k = 0.5468 0.1463-0.2286 ( 2336 PWs) bands (ev): -42.7644 -42.7644 -14.8297 -14.8297 -14.6530 -14.6530 -14.5681 -14.5681 -11.2958 -11.2958 -9.5921 -9.5921 3.0405 3.0405 4.1308 4.1308 5.4134 5.4134 5.5997 5.5997 6.0084 6.0084 6.3840 6.3840 13.8571 13.8571 14.7791 14.7791 16.9630 16.9630 20.9415 20.9415 k = 0.5442 0.1457-0.2114 ( 2334 PWs) bands (ev): -42.7651 -42.7651 -14.8309 -14.8309 -14.6496 -14.6496 -14.5655 -14.5655 -11.3172 -11.3172 -9.6033 -9.6033 3.0378 3.0378 4.2101 4.2101 5.4360 5.4360 5.6522 5.6522 6.0068 6.0068 6.3928 6.3928 13.8393 13.8393 14.6906 14.6906 16.8891 16.8891 21.0456 21.0456 k = 0.5416 0.1450-0.1942 ( 2332 PWs) bands (ev): -42.7658 -42.7658 -14.8323 -14.8323 -14.6464 -14.6464 -14.5628 -14.5628 -11.3376 -11.3376 -9.6142 -9.6142 3.0344 3.0344 4.2875 4.2875 5.4579 5.4579 5.6979 5.6979 6.0110 6.0110 6.4010 6.4010 13.8220 13.8220 14.6041 14.6041 16.8174 16.8174 21.1508 21.1508 k = 0.5390 0.1443-0.1770 ( 2336 PWs) bands (ev): -42.7665 -42.7665 -14.8338 -14.8338 -14.6433 -14.6433 -14.5602 -14.5602 -11.3567 -11.3567 -9.6246 -9.6246 3.0305 3.0305 4.3627 4.3627 5.4790 5.4790 5.7338 5.7338 6.0235 6.0235 6.4088 6.4088 13.8054 13.8054 14.5200 14.5200 16.7484 16.7484 21.2564 21.2564 k = 0.5364 0.1436-0.1598 ( 2335 PWs) bands (ev): -42.7672 -42.7672 -14.8353 -14.8353 -14.6404 -14.6404 -14.5575 -14.5575 -11.3748 -11.3748 -9.6344 -9.6344 3.0263 3.0263 4.4357 4.4357 5.4991 5.4991 5.7577 5.7577 6.0462 6.0462 6.4160 6.4160 13.7894 13.7894 14.4388 14.4388 16.6824 16.6824 21.3620 21.3620 k = 0.5338 0.1429-0.1426 ( 2336 PWs) bands (ev): -42.7678 -42.7678 -14.8368 -14.8368 -14.6377 -14.6377 -14.5549 -14.5549 -11.3916 -11.3916 -9.6438 -9.6438 3.0219 3.0219 4.5061 4.5061 5.5183 5.5183 5.7697 5.7697 6.0785 6.0785 6.4227 6.4227 13.7741 13.7741 14.3608 14.3608 16.6198 16.6198 21.4670 21.4670 k = 0.5312 0.1422-0.1254 ( 2336 PWs) bands (ev): -42.7683 -42.7683 -14.8383 -14.8383 -14.6351 -14.6351 -14.5523 -14.5523 -11.4072 -11.4072 -9.6526 -9.6526 3.0173 3.0173 4.5737 4.5737 5.5365 5.5365 5.7720 5.7720 6.1177 6.1177 6.4289 6.4289 13.7596 13.7596 14.2866 14.2866 16.5607 16.5607 21.5706 21.5706 k = 0.5286 0.1415-0.1082 ( 2332 PWs) bands (ev): -42.7688 -42.7688 -14.8397 -14.8397 -14.6328 -14.6328 -14.5498 -14.5498 -11.4216 -11.4216 -9.6608 -9.6608 3.0129 3.0129 4.6383 4.6383 5.5535 5.5535 5.7677 5.7677 6.1606 6.1606 6.4345 6.4345 13.7458 13.7458 14.2164 14.2164 16.5056 16.5056 21.6723 21.6723 k = 0.5260 0.1408-0.0910 ( 2338 PWs) bands (ev): -42.7693 -42.7693 -14.8411 -14.8411 -14.6307 -14.6307 -14.5475 -14.5475 -11.4349 -11.4349 -9.6683 -9.6683 3.0085 3.0085 4.6997 4.6997 5.5693 5.5693 5.7589 5.7589 6.2046 6.2046 6.4396 6.4396 13.7329 13.7329 14.1507 14.1507 16.4545 16.4545 21.7712 21.7712 k = 0.5234 0.1401-0.0738 ( 2342 PWs) bands (ev): -42.7698 -42.7698 -14.8425 -14.8425 -14.6288 -14.6288 -14.5453 -14.5453 -11.4468 -11.4468 -9.6752 -9.6752 3.0043 3.0043 4.7575 4.7575 5.5838 5.5838 5.7472 5.7472 6.2477 6.2477 6.4442 6.4442 13.7209 13.7209 14.0899 14.0899 16.4078 16.4078 21.8666 21.8666 k = 0.5208 0.1394-0.0566 ( 2340 PWs) bands (ev): -42.7702 -42.7702 -14.8437 -14.8437 -14.6271 -14.6271 -14.5432 -14.5432 -11.4576 -11.4576 -9.6815 -9.6815 3.0003 3.0003 4.8115 4.8115 5.5969 5.5969 5.7339 5.7339 6.2886 6.2886 6.4484 6.4484 13.7100 13.7100 14.0343 14.0343 16.3655 16.3655 21.9574 21.9574 k = 0.5182 0.1387-0.0394 ( 2339 PWs) bands (ev): -42.7705 -42.7705 -14.8448 -14.8448 -14.6256 -14.6256 -14.5413 -14.5413 -11.4671 -11.4671 -9.6871 -9.6871 2.9967 2.9967 4.8613 4.8613 5.6086 5.6086 5.7197 5.7197 6.3263 6.3263 6.4522 6.4522 13.7001 13.7001 13.9843 13.9843 16.3279 16.3279 22.0428 22.0428 k = 0.5156 0.1380-0.0222 ( 2343 PWs) bands (ev): -42.7708 -42.7708 -14.8458 -14.8458 -14.6243 -14.6243 -14.5397 -14.5397 -11.4753 -11.4753 -9.6919 -9.6919 2.9935 2.9935 4.9064 4.9064 5.6187 5.6187 5.7053 5.7053 6.3600 6.3600 6.4556 6.4556 13.6913 13.6913 13.9402 13.9402 16.2950 16.2950 22.1216 22.1216 k = 0.5130 0.1373-0.0050 ( 2345 PWs) bands (ev): -42.7711 -42.7711 -14.8467 -14.8467 -14.6233 -14.6233 -14.5383 -14.5383 -11.4823 -11.4823 -9.6960 -9.6960 2.9907 2.9907 4.9463 4.9463 5.6272 5.6272 5.6915 5.6915 6.3891 6.3891 6.4589 6.4589 13.6838 13.6838 13.9023 13.9023 16.2670 16.2670 22.1924 22.1924 k = 0.5104 0.1366 0.0122 ( 2345 PWs) bands (ev): -42.7713 -42.7713 -14.8474 -14.8474 -14.6224 -14.6224 -14.5371 -14.5371 -11.4880 -11.4880 -9.6994 -9.6994 2.9884 2.9884 4.9804 4.9804 5.6337 5.6337 5.6793 5.6793 6.4129 6.4129 6.4621 6.4621 13.6775 13.6775 13.8710 13.8710 16.2440 16.2440 22.2536 22.2536 k = 0.5078 0.1359 0.0294 ( 2349 PWs) bands (ev): -42.7715 -42.7715 -14.8480 -14.8480 -14.6217 -14.6217 -14.5362 -14.5362 -11.4925 -11.4925 -9.7021 -9.7021 2.9865 2.9865 5.0080 5.0080 5.6378 5.6378 5.6695 5.6695 6.4306 6.4306 6.4657 6.4657 13.6725 13.6725 13.8463 13.8463 16.2261 16.2261 22.3034 22.3034 k = 0.5052 0.1352 0.0466 ( 2349 PWs) bands (ev): -42.7716 -42.7716 -14.8484 -14.8484 -14.6212 -14.6212 -14.5355 -14.5355 -11.4957 -11.4957 -9.7040 -9.7040 2.9852 2.9852 5.0284 5.0284 5.6393 5.6393 5.6633 5.6633 6.4419 6.4419 6.4699 6.4699 13.6690 13.6690 13.8286 13.8286 16.2132 16.2132 22.3386 22.3386 k = 0.5026 0.1345 0.0638 ( 2352 PWs) bands (ev): -42.7717 -42.7717 -14.8486 -14.8486 -14.6210 -14.6210 -14.5351 -14.5351 -11.4976 -11.4976 -9.7052 -9.7052 2.9844 2.9844 5.0410 5.0410 5.6388 5.6388 5.6608 5.6608 6.4474 6.4474 6.4736 6.4736 13.6668 13.6668 13.8179 13.8179 16.2055 16.2055 22.3560 22.3560 k = 0.5000 0.1338 0.0810 ( 2354 PWs) bands (ev): -42.7717 -42.7717 -14.8487 -14.8487 -14.6209 -14.6209 -14.5350 -14.5350 -11.4982 -11.4982 -9.7055 -9.7055 2.9842 2.9842 5.0452 5.0452 5.6383 5.6383 5.6602 5.6602 6.4490 6.4490 6.4751 6.4751 13.6661 13.6661 13.8143 13.8143 16.2029 16.2029 22.3598 22.3598 k = 0.5000-0.8671-0.5246 ( 2364 PWs) bands (ev): -42.7317 -42.7317 -14.9844 -14.9844 -14.6860 -14.6860 -14.5851 -14.5851 -9.9495 -9.9495 -9.3323 -9.3323 1.2503 1.2503 2.1491 2.1491 4.5754 4.5754 4.9955 4.9955 5.5617 5.5617 5.9401 5.9401 16.1021 16.1021 16.7541 16.7541 17.4233 17.4233 18.0380 18.0380 k = 0.5151-0.8608-0.5207 ( 2366 PWs) bands (ev): -42.7317 -42.7317 -14.9844 -14.9844 -14.6860 -14.6860 -14.5851 -14.5851 -9.9494 -9.9494 -9.3323 -9.3323 1.2498 1.2498 2.1491 2.1491 4.5754 4.5754 4.9963 4.9963 5.5623 5.5623 5.9401 5.9401 16.1002 16.1002 16.7465 16.7465 17.4258 17.4258 18.0416 18.0416 k = 0.5302-0.8544-0.5169 ( 2366 PWs) bands (ev): -42.7317 -42.7317 -14.9844 -14.9844 -14.6860 -14.6860 -14.5851 -14.5851 -9.9492 -9.9492 -9.3326 -9.3326 1.2482 1.2482 2.1490 2.1490 4.5755 4.5755 4.9988 4.9988 5.5642 5.5642 5.9401 5.9401 16.0945 16.0945 16.7248 16.7248 17.4317 17.4317 18.0529 18.0529 k = 0.5453-0.8480-0.5130 ( 2368 PWs) bands (ev): -42.7317 -42.7317 -14.9844 -14.9844 -14.6861 -14.6861 -14.5852 -14.5852 -9.9487 -9.9487 -9.3331 -9.3331 1.2455 1.2455 2.1488 2.1488 4.5757 4.5757 5.0027 5.0027 5.5674 5.5674 5.9400 5.9400 16.0848 16.0848 16.6919 16.6919 17.4373 17.4373 18.0733 18.0733 k = 0.5604-0.8416-0.5091 ( 2367 PWs) bands (ev): -42.7317 -42.7317 -14.9843 -14.9843 -14.6861 -14.6861 -14.5852 -14.5852 -9.9481 -9.9481 -9.3337 -9.3337 1.2419 1.2419 2.1485 2.1485 4.5759 4.5759 5.0083 5.0083 5.5719 5.5719 5.9399 5.9399 16.0709 16.0709 16.6514 16.6514 17.4383 17.4383 18.1043 18.1043 k = 0.5755-0.8353-0.5053 ( 2367 PWs) bands (ev): -42.7318 -42.7318 -14.9843 -14.9843 -14.6861 -14.6861 -14.5853 -14.5853 -9.9474 -9.9474 -9.3345 -9.3345 1.2373 1.2373 2.1482 2.1482 4.5762 4.5762 5.0153 5.0153 5.5775 5.5775 5.9398 5.9398 16.0524 16.0524 16.6066 16.6066 17.4315 17.4315 18.1468 18.1468 k = 0.5906-0.8289-0.5014 ( 2367 PWs) bands (ev): -42.7318 -42.7318 -14.9843 -14.9843 -14.6861 -14.6861 -14.5854 -14.5854 -9.9464 -9.9464 -9.3355 -9.3355 1.2318 1.2318 2.1478 2.1478 4.5766 4.5766 5.0236 5.0236 5.5843 5.5843 5.9397 5.9397 16.0289 16.0289 16.5603 16.5603 17.4155 17.4155 18.2005 18.2005 k = 0.6057-0.8225-0.4976 ( 2365 PWs) bands (ev): -42.7318 -42.7318 -14.9842 -14.9842 -14.6862 -14.6862 -14.5854 -14.5854 -9.9454 -9.9454 -9.3367 -9.3367 1.2255 1.2255 2.1473 2.1473 4.5770 4.5770 5.0333 5.0333 5.5922 5.5922 5.9396 5.9396 16.0002 16.0002 16.5148 16.5148 17.3903 17.3903 18.2643 18.2643 k = 0.6208-0.8162-0.4937 ( 2363 PWs) bands (ev): -42.7318 -42.7318 -14.9841 -14.9841 -14.6862 -14.6862 -14.5856 -14.5856 -9.9442 -9.9442 -9.3380 -9.3380 1.2186 1.2186 2.1467 2.1467 4.5776 4.5776 5.0441 5.0441 5.6011 5.6011 5.9395 5.9395 15.9662 15.9662 16.4716 16.4716 17.3571 17.3571 18.3365 18.3365 k = 0.6359-0.8098-0.4899 ( 2354 PWs) bands (ev): -42.7318 -42.7318 -14.9840 -14.9840 -14.6861 -14.6861 -14.5856 -14.5856 -9.9429 -9.9429 -9.3394 -9.3394 1.2110 1.2110 2.1460 2.1460 4.5781 4.5781 5.0559 5.0559 5.6111 5.6111 5.9394 5.9394 15.9269 15.9269 16.4317 16.4317 17.3173 17.3173 18.4154 18.4154 k = 0.6510-0.8034-0.4860 ( 2353 PWs) bands (ev): -42.7318 -42.7318 -14.9839 -14.9839 -14.6862 -14.6862 -14.5857 -14.5857 -9.9414 -9.9414 -9.3410 -9.3410 1.2029 1.2029 2.1453 2.1453 4.5787 4.5787 5.0686 5.0686 5.6218 5.6218 5.9392 5.9392 15.8827 15.8827 16.3955 16.3955 17.2726 17.2726 18.4993 18.4993 k = 0.6661-0.7970-0.4822 ( 2351 PWs) bands (ev): -42.7318 -42.7318 -14.9839 -14.9839 -14.6862 -14.6862 -14.5858 -14.5858 -9.9399 -9.9399 -9.3427 -9.3427 1.1945 1.1945 2.1445 2.1445 4.5794 4.5794 5.0820 5.0820 5.6333 5.6333 5.9391 5.9391 15.8345 15.8345 16.3631 16.3631 17.2243 17.2243 18.5870 18.5870 k = 0.6812-0.7907-0.4783 ( 2356 PWs) bands (ev): -42.7318 -42.7318 -14.9838 -14.9838 -14.6863 -14.6863 -14.5860 -14.5860 -9.9383 -9.9383 -9.3446 -9.3446 1.1858 1.1858 2.1436 2.1436 4.5801 4.5801 5.0959 5.0959 5.6455 5.6455 5.9389 5.9389 15.7831 15.7831 16.3340 16.3340 17.1738 17.1738 18.6775 18.6775 k = 0.6963-0.7843-0.4744 ( 2354 PWs) bands (ev): -42.7318 -42.7318 -14.9837 -14.9837 -14.6863 -14.6863 -14.5861 -14.5861 -9.9367 -9.9367 -9.3465 -9.3465 1.1769 1.1769 2.1427 2.1427 4.5808 4.5808 5.1101 5.1101 5.6584 5.6584 5.9388 5.9388 15.7294 15.7294 16.3080 16.3080 17.1220 17.1220 18.7697 18.7697 k = 0.7113-0.7779-0.4706 ( 2355 PWs) bands (ev): -42.7318 -42.7318 -14.9836 -14.9836 -14.6864 -14.6864 -14.5863 -14.5863 -9.9350 -9.9350 -9.3486 -9.3486 1.1680 1.1680 2.1418 2.1418 4.5816 4.5816 5.1245 5.1245 5.6717 5.6717 5.9387 5.9387 15.6743 15.6743 16.2844 16.2844 17.0699 17.0699 18.8629 18.8629 k = 0.7264-0.7715-0.4667 ( 2359 PWs) bands (ev): -42.7318 -42.7318 -14.9835 -14.9835 -14.6864 -14.6864 -14.5865 -14.5865 -9.9333 -9.9333 -9.3507 -9.3507 1.1592 1.1592 2.1408 2.1408 4.5824 4.5824 5.1389 5.1389 5.6853 5.6853 5.9386 5.9386 15.6187 15.6187 16.2630 16.2630 17.0184 17.0184 18.9565 18.9565 k = 0.7415-0.7652-0.4629 ( 2357 PWs) bands (ev): -42.7319 -42.7319 -14.9834 -14.9834 -14.6865 -14.6865 -14.5867 -14.5867 -9.9316 -9.9316 -9.3528 -9.3528 1.1506 1.1506 2.1399 2.1399 4.5832 4.5832 5.1532 5.1532 5.6993 5.6993 5.9386 5.9386 15.5631 15.5631 16.2433 16.2433 16.9681 16.9681 19.0498 19.0498 k = 0.7566-0.7588-0.4590 ( 2360 PWs) bands (ev): -42.7319 -42.7319 -14.9833 -14.9833 -14.6865 -14.6865 -14.5868 -14.5868 -9.9299 -9.9299 -9.3550 -9.3550 1.1422 1.1422 2.1390 2.1390 4.5840 4.5840 5.1670 5.1670 5.7134 5.7134 5.9385 5.9385 15.5083 15.5083 16.2251 16.2251 16.9197 16.9197 19.1423 19.1423 k = 0.7717-0.7524-0.4552 ( 2361 PWs) bands (ev): -42.7319 -42.7319 -14.9832 -14.9832 -14.6866 -14.6866 -14.5870 -14.5870 -9.9283 -9.9283 -9.3572 -9.3572 1.1343 1.1343 2.1382 2.1382 4.5848 4.5848 5.1802 5.1802 5.7275 5.7275 5.9385 5.9385 15.4547 15.4547 16.2083 16.2083 16.8737 16.8737 19.2333 19.2333 k = 0.7868-0.7461-0.4513 ( 2357 PWs) bands (ev): -42.7319 -42.7319 -14.9831 -14.9831 -14.6866 -14.6866 -14.5871 -14.5871 -9.9268 -9.9268 -9.3594 -9.3594 1.1269 1.1269 2.1374 2.1374 4.5857 4.5857 5.1927 5.1927 5.7416 5.7416 5.9385 5.9385 15.4028 15.4028 16.1928 16.1928 16.8306 16.8306 19.3224 19.3224 k = 0.8019-0.7397-0.4475 ( 2357 PWs) bands (ev): -42.7319 -42.7319 -14.9829 -14.9829 -14.6866 -14.6866 -14.5872 -14.5872 -9.9255 -9.9255 -9.3616 -9.3616 1.1200 1.1200 2.1368 2.1368 4.5865 4.5865 5.2042 5.2042 5.7556 5.7556 5.9386 5.9386 15.3528 15.3528 16.1785 16.1785 16.7907 16.7907 19.4091 19.4091 k = 0.8170-0.7333-0.4436 ( 2357 PWs) bands (ev): -42.7319 -42.7319 -14.9828 -14.9828 -14.6866 -14.6866 -14.5874 -14.5874 -9.9242 -9.9242 -9.3638 -9.3638 1.1138 1.1138 2.1362 2.1362 4.5874 4.5874 5.2147 5.2147 5.7692 5.7692 5.9387 5.9387 15.3052 15.3052 16.1654 16.1654 16.7543 16.7543 19.4927 19.4927 Writing output data file NaAlO2.save init_run : 0.23s CPU 0.38s WALL ( 1 calls) electrons : 132.08s CPU 133.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 132.08s CPU 133.87s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 418 calls) cegterg : 119.70s CPU 120.97s WALL ( 551 calls) Called by sum_band: Called by *egterg: h_psi : 90.42s CPU 91.67s WALL ( 9523 calls) s_psi : 1.45s CPU 1.35s WALL ( 9523 calls) g_psi : 0.11s CPU 0.10s WALL ( 8554 calls) cdiaghg : 31.66s CPU 31.91s WALL ( 8972 calls) cegterg:over : 2.14s CPU 2.16s WALL ( 8554 calls) cegterg:upda : 1.51s CPU 1.59s WALL ( 8554 calls) cegterg:last : 0.88s CPU 0.90s WALL ( 1387 calls) cdiaghg:chol : 1.53s CPU 1.61s WALL ( 8972 calls) cdiaghg:inve : 0.85s CPU 0.72s WALL ( 8972 calls) cdiaghg:para : 1.89s CPU 1.91s WALL ( 17944 calls) Called by h_psi: h_psi:vloc : 87.09s CPU 88.24s WALL ( 9523 calls) h_psi:vnl : 3.28s CPU 3.37s WALL ( 9523 calls) add_vuspsi : 1.67s CPU 1.66s WALL ( 9523 calls) General routines calbec : 1.60s CPU 1.69s WALL ( 9523 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 81.80s CPU 83.07s WALL ( 566864 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.16s WALL ( 836 calls) Parallel routines fft_scatter : 19.39s CPU 19.73s WALL ( 566887 calls) PWSCF : 2m24.12s CPU 2m51.27s WALL This run was terminated on: 19:41:49 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=