Program PWSCF v.5.1.1 starts on 10Oct2015 at 21:10:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./KClO3.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 19 5 998 431 69 Max 34 20 6 1002 449 74 Sum 1607 935 277 47993 21219 3461 bravais-lattice index = 14 lattice parameter (alat) = 7.8970 a.u. unit-cell volume = 487.0553 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.896976 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.088025 celldm(5)= 0.088025 celldm(6)= 0.088025 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.088025 0.996118 0.000000 ) a(3) = ( 0.088025 0.080589 0.992853 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.088368 -0.081486 ) b(2) = ( 0.000000 1.003897 -0.081486 ) b(3) = ( 0.000000 0.000000 1.007199 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 310 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 2) = ( 0.0131579 -0.0011627 -0.0010722), wk = 0.0032258 k( 3) = ( 0.0263158 -0.0023255 -0.0021444), wk = 0.0032258 k( 4) = ( 0.0394737 -0.0034882 -0.0032165), wk = 0.0032258 k( 5) = ( 0.0526316 -0.0046510 -0.0042887), wk = 0.0032258 k( 6) = ( 0.0657895 -0.0058137 -0.0053609), wk = 0.0032258 k( 7) = ( 0.0789474 -0.0069764 -0.0064331), wk = 0.0032258 k( 8) = ( 0.0921053 -0.0081392 -0.0075053), wk = 0.0032258 k( 9) = ( 0.1052632 -0.0093019 -0.0085775), wk = 0.0032258 k( 10) = ( 0.1184210 -0.0104646 -0.0096496), wk = 0.0032258 k( 11) = ( 0.1315790 -0.0116274 -0.0107218), wk = 0.0032258 k( 12) = ( 0.1447368 -0.0127901 -0.0117940), wk = 0.0032258 k( 13) = ( 0.1578947 -0.0139529 -0.0128662), wk = 0.0032258 k( 14) = ( 0.1710526 -0.0151156 -0.0139384), wk = 0.0032258 k( 15) = ( 0.1842105 -0.0162783 -0.0150106), wk = 0.0032258 k( 16) = ( 0.1973684 -0.0174411 -0.0160827), wk = 0.0032258 k( 17) = ( 0.2105263 -0.0186038 -0.0171549), wk = 0.0032258 k( 18) = ( 0.2236842 -0.0197665 -0.0182271), wk = 0.0032258 k( 19) = ( 0.2368421 -0.0209293 -0.0192993), wk = 0.0032258 k( 20) = ( 0.2500000 -0.0220920 -0.0203715), wk = 0.0032258 k( 21) = ( 0.2631579 -0.0232548 -0.0214437), wk = 0.0032258 k( 22) = ( 0.2763158 -0.0244175 -0.0225158), wk = 0.0032258 k( 23) = ( 0.2894737 -0.0255802 -0.0235880), wk = 0.0032258 k( 24) = ( 0.3026316 -0.0267430 -0.0246602), wk = 0.0032258 k( 25) = ( 0.3157895 -0.0279057 -0.0257324), wk = 0.0032258 k( 26) = ( 0.3289474 -0.0290684 -0.0268046), wk = 0.0032258 k( 27) = ( 0.3421053 -0.0302312 -0.0278768), wk = 0.0032258 k( 28) = ( 0.3552632 -0.0313939 -0.0289489), wk = 0.0032258 k( 29) = ( 0.3684211 -0.0325567 -0.0300211), wk = 0.0032258 k( 30) = ( 0.3815789 -0.0337194 -0.0310933), wk = 0.0032258 k( 31) = ( 0.3947368 -0.0348821 -0.0321655), wk = 0.0032258 k( 32) = ( 0.4078947 -0.0360449 -0.0332377), wk = 0.0032258 k( 33) = ( 0.4210526 -0.0372076 -0.0343099), wk = 0.0032258 k( 34) = ( 0.4342105 -0.0383703 -0.0353820), wk = 0.0032258 k( 35) = ( 0.4473684 -0.0395331 -0.0364542), wk = 0.0032258 k( 36) = ( 0.4605263 -0.0406958 -0.0375264), wk = 0.0032258 k( 37) = ( 0.4736842 -0.0418586 -0.0385986), wk = 0.0032258 k( 38) = ( 0.4868421 -0.0430213 -0.0396708), wk = 0.0032258 k( 39) = ( 0.5000000 -0.0441840 -0.0407430), wk = 0.0032258 k( 40) = ( 0.5000000 -0.0441840 -0.0407430), wk = 0.0032258 k( 41) = ( 0.5000000 -0.0352922 -0.0503858), wk = 0.0032258 k( 42) = ( 0.5000000 -0.0264003 -0.0600286), wk = 0.0032258 k( 43) = ( 0.5000000 -0.0175085 -0.0696715), wk = 0.0032258 k( 44) = ( 0.5000000 -0.0086166 -0.0793143), wk = 0.0032258 k( 45) = ( 0.5000000 0.0002752 -0.0889571), wk = 0.0032258 k( 46) = ( 0.5000000 0.0091670 -0.0986000), wk = 0.0032258 k( 47) = ( 0.5000000 0.0180589 -0.1082428), wk = 0.0032258 k( 48) = ( 0.5000000 0.0269507 -0.1178857), wk = 0.0032258 k( 49) = ( 0.5000000 0.0358426 -0.1275285), wk = 0.0032258 k( 50) = ( 0.5000000 0.0447344 -0.1371713), wk = 0.0032258 k( 51) = ( 0.5000000 0.0536263 -0.1468142), wk = 0.0032258 k( 52) = ( 0.5000000 0.0625181 -0.1564570), wk = 0.0032258 k( 53) = ( 0.5000000 0.0714100 -0.1660999), wk = 0.0032258 k( 54) = ( 0.5000000 0.0803018 -0.1757427), wk = 0.0032258 k( 55) = ( 0.5000000 0.0891937 -0.1853856), wk = 0.0032258 k( 56) = ( 0.5000000 0.0980855 -0.1950284), wk = 0.0032258 k( 57) = ( 0.5000000 0.1069774 -0.2046712), wk = 0.0032258 k( 58) = ( 0.5000000 0.1158692 -0.2143141), wk = 0.0032258 k( 59) = ( 0.5000000 0.1247611 -0.2239569), wk = 0.0032258 k( 60) = ( 0.5000000 0.1336529 -0.2335998), wk = 0.0032258 k( 61) = ( 0.5000000 0.1425448 -0.2432426), wk = 0.0032258 k( 62) = ( 0.5000000 0.1514366 -0.2528854), wk = 0.0032258 k( 63) = ( 0.5000000 0.1603285 -0.2625283), wk = 0.0032258 k( 64) = ( 0.5000000 0.1692203 -0.2721711), wk = 0.0032258 k( 65) = ( 0.5000000 0.1781122 -0.2818139), wk = 0.0032258 k( 66) = ( 0.5000000 0.1870040 -0.2914568), wk = 0.0032258 k( 67) = ( 0.5000000 0.1958959 -0.3010996), wk = 0.0032258 k( 68) = ( 0.5000000 0.2047877 -0.3107425), wk = 0.0032258 k( 69) = ( 0.5000000 0.2136796 -0.3203853), wk = 0.0032258 k( 70) = ( 0.5000000 0.2225714 -0.3300281), wk = 0.0032258 k( 71) = ( 0.5000000 0.2314633 -0.3396710), wk = 0.0032258 k( 72) = ( 0.5000000 0.2403551 -0.3493138), wk = 0.0032258 k( 73) = ( 0.5000000 0.2492470 -0.3589567), wk = 0.0032258 k( 74) = ( 0.5000000 0.2581388 -0.3685995), wk = 0.0032258 k( 75) = ( 0.5000000 0.2670306 -0.3782423), wk = 0.0032258 k( 76) = ( 0.5000000 0.2759225 -0.3878852), wk = 0.0032258 k( 77) = ( 0.5000000 0.2848143 -0.3975280), wk = 0.0032258 k( 78) = ( 0.5000000 0.2937062 -0.4071709), wk = 0.0032258 k( 79) = ( 0.5000000 0.3025980 -0.4168137), wk = 0.0032258 k( 80) = ( 0.5000000 0.3114899 -0.4264565), wk = 0.0032258 k( 81) = ( 0.5000000 0.3203817 -0.4360994), wk = 0.0032258 k( 82) = ( 0.5000000 0.3292736 -0.4457422), wk = 0.0032258 k( 83) = ( 0.5000000 0.3381654 -0.4553851), wk = 0.0032258 k( 84) = ( 0.5000000 0.3470573 -0.4650279), wk = 0.0032258 k( 85) = ( 0.5000000 0.3559491 -0.4746707), wk = 0.0032258 k( 86) = ( 0.5000000 0.3648410 -0.4843136), wk = 0.0032258 k( 87) = ( 0.5000000 0.3737328 -0.4939564), wk = 0.0032258 k( 88) = ( 0.5000000 0.3826247 -0.5035993), wk = 0.0032258 k( 89) = ( 0.5748481 0.4511502 0.3406275), wk = 0.0032258 k( 90) = ( 0.5665316 0.4518851 0.3496814), wk = 0.0032258 k( 91) = ( 0.5582151 0.4526200 0.3587354), wk = 0.0032258 k( 92) = ( 0.5498987 0.4533549 0.3677894), wk = 0.0032258 k( 93) = ( 0.5415823 0.4540899 0.3768434), wk = 0.0032258 k( 94) = ( 0.5332658 0.4548248 0.3858974), wk = 0.0032258 k( 95) = ( 0.5249493 0.4555597 0.3949514), wk = 0.0032258 k( 96) = ( 0.5166329 0.4562946 0.4040054), wk = 0.0032258 k( 97) = ( 0.5083165 0.4570295 0.4130594), wk = 0.0032258 k( 98) = ( 0.5000000 0.4577644 0.4221134), wk = 0.0032258 k( 99) = ( 0.5000000 0.4577644 0.4221134), wk = 0.0032258 k( 100) = ( 0.4918033 0.4502601 0.4151935), wk = 0.0032258 k( 101) = ( 0.4836066 0.4427557 0.4082736), wk = 0.0032258 k( 102) = ( 0.4754098 0.4352514 0.4013537), wk = 0.0032258 k( 103) = ( 0.4672131 0.4277471 0.3944338), wk = 0.0032258 k( 104) = ( 0.4590164 0.4202427 0.3875139), wk = 0.0032258 k( 105) = ( 0.4508197 0.4127384 0.3805940), wk = 0.0032258 k( 106) = ( 0.4426230 0.4052341 0.3736741), wk = 0.0032258 k( 107) = ( 0.4344262 0.3977297 0.3667542), wk = 0.0032258 k( 108) = ( 0.4262295 0.3902254 0.3598343), wk = 0.0032258 k( 109) = ( 0.4180328 0.3827211 0.3529145), wk = 0.0032258 k( 110) = ( 0.4098361 0.3752167 0.3459946), wk = 0.0032258 k( 111) = ( 0.4016393 0.3677124 0.3390747), wk = 0.0032258 k( 112) = ( 0.3934426 0.3602080 0.3321548), wk = 0.0032258 k( 113) = ( 0.3852459 0.3527037 0.3252349), wk = 0.0032258 k( 114) = ( 0.3770492 0.3451994 0.3183150), wk = 0.0032258 k( 115) = ( 0.3688525 0.3376950 0.3113951), wk = 0.0032258 k( 116) = ( 0.3606557 0.3301907 0.3044752), wk = 0.0032258 k( 117) = ( 0.3524590 0.3226864 0.2975553), wk = 0.0032258 k( 118) = ( 0.3442623 0.3151820 0.2906354), wk = 0.0032258 k( 119) = ( 0.3360656 0.3076777 0.2837155), wk = 0.0032258 k( 120) = ( 0.3278688 0.3001734 0.2767956), wk = 0.0032258 k( 121) = ( 0.3196721 0.2926690 0.2698758), wk = 0.0032258 k( 122) = ( 0.3114754 0.2851647 0.2629559), wk = 0.0032258 k( 123) = ( 0.3032787 0.2776604 0.2560360), wk = 0.0032258 k( 124) = ( 0.2950820 0.2701560 0.2491161), wk = 0.0032258 k( 125) = ( 0.2868852 0.2626517 0.2421962), wk = 0.0032258 k( 126) = ( 0.2786885 0.2551474 0.2352763), wk = 0.0032258 k( 127) = ( 0.2704918 0.2476430 0.2283564), wk = 0.0032258 k( 128) = ( 0.2622951 0.2401387 0.2214365), wk = 0.0032258 k( 129) = ( 0.2540984 0.2326344 0.2145166), wk = 0.0032258 k( 130) = ( 0.2459016 0.2251300 0.2075967), wk = 0.0032258 k( 131) = ( 0.2377049 0.2176257 0.2006768), wk = 0.0032258 k( 132) = ( 0.2295082 0.2101214 0.1937570), wk = 0.0032258 k( 133) = ( 0.2213115 0.2026170 0.1868371), wk = 0.0032258 k( 134) = ( 0.2131147 0.1951127 0.1799172), wk = 0.0032258 k( 135) = ( 0.2049180 0.1876084 0.1729973), wk = 0.0032258 k( 136) = ( 0.1967213 0.1801040 0.1660774), wk = 0.0032258 k( 137) = ( 0.1885246 0.1725997 0.1591575), wk = 0.0032258 k( 138) = ( 0.1803279 0.1650954 0.1522376), wk = 0.0032258 k( 139) = ( 0.1721312 0.1575910 0.1453177), wk = 0.0032258 k( 140) = ( 0.1639344 0.1500867 0.1383978), wk = 0.0032258 k( 141) = ( 0.1557377 0.1425823 0.1314779), wk = 0.0032258 k( 142) = ( 0.1475410 0.1350780 0.1245580), wk = 0.0032258 k( 143) = ( 0.1393443 0.1275737 0.1176381), wk = 0.0032258 k( 144) = ( 0.1311475 0.1200693 0.1107183), wk = 0.0032258 k( 145) = ( 0.1229508 0.1125650 0.1037984), wk = 0.0032258 k( 146) = ( 0.1147541 0.1050607 0.0968785), wk = 0.0032258 k( 147) = ( 0.1065574 0.0975563 0.0899586), wk = 0.0032258 k( 148) = ( 0.0983607 0.0900520 0.0830387), wk = 0.0032258 k( 149) = ( 0.0901639 0.0825477 0.0761188), wk = 0.0032258 k( 150) = ( 0.0819672 0.0750433 0.0691989), wk = 0.0032258 k( 151) = ( 0.0737705 0.0675390 0.0622790), wk = 0.0032258 k( 152) = ( 0.0655738 0.0600347 0.0553591), wk = 0.0032258 k( 153) = ( 0.0573770 0.0525303 0.0484392), wk = 0.0032258 k( 154) = ( 0.0491803 0.0450260 0.0415193), wk = 0.0032258 k( 155) = ( 0.0409836 0.0375217 0.0345995), wk = 0.0032258 k( 156) = ( 0.0327869 0.0300173 0.0276796), wk = 0.0032258 k( 157) = ( 0.0245902 0.0225130 0.0207597), wk = 0.0032258 k( 158) = ( 0.0163934 0.0150087 0.0138398), wk = 0.0032258 k( 159) = ( 0.0081967 0.0075043 0.0069199), wk = 0.0032258 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 162) = ( 0.0088957 -0.0007861 -0.0096846), wk = 0.0032258 k( 163) = ( 0.0177914 -0.0015722 -0.0193692), wk = 0.0032258 k( 164) = ( 0.0266871 -0.0023583 -0.0290538), wk = 0.0032258 k( 165) = ( 0.0355828 -0.0031444 -0.0387384), wk = 0.0032258 k( 166) = ( 0.0444785 -0.0039305 -0.0484230), wk = 0.0032258 k( 167) = ( 0.0533742 -0.0047166 -0.0581076), wk = 0.0032258 k( 168) = ( 0.0622698 -0.0055027 -0.0677922), wk = 0.0032258 k( 169) = ( 0.0711655 -0.0062888 -0.0774768), wk = 0.0032258 k( 170) = ( 0.0800612 -0.0070749 -0.0871614), wk = 0.0032258 k( 171) = ( 0.0889569 -0.0078610 -0.0968460), wk = 0.0032258 k( 172) = ( 0.0978526 -0.0086470 -0.1065306), wk = 0.0032258 k( 173) = ( 0.1067483 -0.0094331 -0.1162152), wk = 0.0032258 k( 174) = ( 0.1156440 -0.0102192 -0.1258998), wk = 0.0032258 k( 175) = ( 0.1245397 -0.0110053 -0.1355844), wk = 0.0032258 k( 176) = ( 0.1334354 -0.0117914 -0.1452690), wk = 0.0032258 k( 177) = ( 0.1423311 -0.0125775 -0.1549536), wk = 0.0032258 k( 178) = ( 0.1512268 -0.0133636 -0.1646382), wk = 0.0032258 k( 179) = ( 0.1601224 -0.0141497 -0.1743228), wk = 0.0032258 k( 180) = ( 0.1690182 -0.0149358 -0.1840074), wk = 0.0032258 k( 181) = ( 0.1779138 -0.0157219 -0.1936920), wk = 0.0032258 k( 182) = ( 0.1868095 -0.0165080 -0.2033766), wk = 0.0032258 k( 183) = ( 0.1957052 -0.0172941 -0.2130612), wk = 0.0032258 k( 184) = ( 0.2046009 -0.0180802 -0.2227458), wk = 0.0032258 k( 185) = ( 0.2134966 -0.0188663 -0.2324304), wk = 0.0032258 k( 186) = ( 0.2223923 -0.0196524 -0.2421150), wk = 0.0032258 k( 187) = ( 0.2312880 -0.0204385 -0.2517996), wk = 0.0032258 k( 188) = ( 0.2401837 -0.0212246 -0.2614842), wk = 0.0032258 k( 189) = ( 0.2490794 -0.0220107 -0.2711688), wk = 0.0032258 k( 190) = ( 0.2579751 -0.0227968 -0.2808534), wk = 0.0032258 k( 191) = ( 0.2668708 -0.0235829 -0.2905380), wk = 0.0032258 k( 192) = ( 0.2757664 -0.0243690 -0.3002226), wk = 0.0032258 k( 193) = ( 0.2846621 -0.0251550 -0.3099072), wk = 0.0032258 k( 194) = ( 0.2935578 -0.0259411 -0.3195918), wk = 0.0032258 k( 195) = ( 0.3024535 -0.0267272 -0.3292764), wk = 0.0032258 k( 196) = ( 0.3113492 -0.0275133 -0.3389610), wk = 0.0032258 k( 197) = ( 0.3202449 -0.0282994 -0.3486456), wk = 0.0032258 k( 198) = ( 0.3291406 -0.0290855 -0.3583302), wk = 0.0032258 k( 199) = ( 0.3380363 -0.0298716 -0.3680148), wk = 0.0032258 k( 200) = ( 0.3469320 -0.0306577 -0.3776994), wk = 0.0032258 k( 201) = ( 0.3558277 -0.0314438 -0.3873840), wk = 0.0032258 k( 202) = ( 0.3647234 -0.0322299 -0.3970687), wk = 0.0032258 k( 203) = ( 0.3736191 -0.0330160 -0.4067533), wk = 0.0032258 k( 204) = ( 0.3825148 -0.0338021 -0.4164379), wk = 0.0032258 k( 205) = ( 0.3914104 -0.0345882 -0.4261225), wk = 0.0032258 k( 206) = ( 0.4003061 -0.0353743 -0.4358071), wk = 0.0032258 k( 207) = ( 0.4092018 -0.0361604 -0.4454917), wk = 0.0032258 k( 208) = ( 0.4180975 -0.0369465 -0.4551763), wk = 0.0032258 k( 209) = ( 0.4269932 -0.0377326 -0.4648609), wk = 0.0032258 k( 210) = ( 0.4358889 -0.0385187 -0.4745455), wk = 0.0032258 k( 211) = ( 0.4447846 -0.0393048 -0.4842301), wk = 0.0032258 k( 212) = ( 0.4536803 -0.0400909 -0.4939147), wk = 0.0032258 k( 213) = ( 0.4625760 -0.0408769 -0.5035993), wk = 0.0032258 k( 214) = ( 0.5374240 0.4168875 -0.0814859), wk = 0.0032258 k( 215) = ( 0.5299392 0.4250628 -0.0814859), wk = 0.0032258 k( 216) = ( 0.5224544 0.4332382 -0.0814859), wk = 0.0032258 k( 217) = ( 0.5149696 0.4414136 -0.0814859), wk = 0.0032258 k( 218) = ( 0.5074848 0.4495890 -0.0814859), wk = 0.0032258 k( 219) = ( 0.5000000 0.4577644 -0.0814859), wk = 0.0032258 k( 220) = ( 0.5000000 0.4577644 -0.0814859), wk = 0.0032258 k( 221) = ( 0.5011695 0.4588351 -0.0682949), wk = 0.0032258 k( 222) = ( 0.5023390 0.4599058 -0.0551038), wk = 0.0032258 k( 223) = ( 0.5035085 0.4609765 -0.0419128), wk = 0.0032258 k( 224) = ( 0.5046780 0.4620472 -0.0287217), wk = 0.0032258 k( 225) = ( 0.5058475 0.4631179 -0.0155307), wk = 0.0032258 k( 226) = ( 0.5070170 0.4641887 -0.0023396), wk = 0.0032258 k( 227) = ( 0.5081865 0.4652594 0.0108514), wk = 0.0032258 k( 228) = ( 0.5093560 0.4663301 0.0240424), wk = 0.0032258 k( 229) = ( 0.5105255 0.4674008 0.0372335), wk = 0.0032258 k( 230) = ( 0.5116950 0.4684715 0.0504245), wk = 0.0032258 k( 231) = ( 0.5128645 0.4695422 0.0636156), wk = 0.0032258 k( 232) = ( 0.5140340 0.4706129 0.0768066), wk = 0.0032258 k( 233) = ( 0.5152035 0.4716836 0.0899976), wk = 0.0032258 k( 234) = ( 0.5163730 0.4727544 0.1031887), wk = 0.0032258 k( 235) = ( 0.5175425 0.4738251 0.1163797), wk = 0.0032258 k( 236) = ( 0.5187120 0.4748958 0.1295708), wk = 0.0032258 k( 237) = ( 0.5198815 0.4759665 0.1427618), wk = 0.0032258 k( 238) = ( 0.5210510 0.4770372 0.1559529), wk = 0.0032258 k( 239) = ( 0.5222205 0.4781079 0.1691439), wk = 0.0032258 k( 240) = ( 0.5233900 0.4791786 0.1823349), wk = 0.0032258 k( 241) = ( 0.5245595 0.4802493 0.1955260), wk = 0.0032258 k( 242) = ( 0.5257290 0.4813201 0.2087170), wk = 0.0032258 k( 243) = ( 0.5268985 0.4823908 0.2219081), wk = 0.0032258 k( 244) = ( 0.5280680 0.4834615 0.2350991), wk = 0.0032258 k( 245) = ( 0.5292375 0.4845322 0.2482902), wk = 0.0032258 k( 246) = ( 0.5304070 0.4856029 0.2614812), wk = 0.0032258 k( 247) = ( 0.5315765 0.4866736 0.2746722), wk = 0.0032258 k( 248) = ( 0.5327460 0.4877443 0.2878633), wk = 0.0032258 k( 249) = ( 0.5339155 0.4888150 0.3010543), wk = 0.0032258 k( 250) = ( 0.5350850 0.4898857 0.3142454), wk = 0.0032258 k( 251) = ( 0.5362545 0.4909565 0.3274364), wk = 0.0032258 k( 252) = ( 0.5374240 0.4920272 0.3406275), wk = 0.0032258 k( 253) = ( 0.5374240 0.4920272 0.3406275), wk = 0.0032258 k( 254) = ( 0.5327460 0.4877443 0.3508132), wk = 0.0032258 k( 255) = ( 0.5280680 0.4834615 0.3609989), wk = 0.0032258 k( 256) = ( 0.5233900 0.4791786 0.3711847), wk = 0.0032258 k( 257) = ( 0.5187120 0.4748958 0.3813704), wk = 0.0032258 k( 258) = ( 0.5140340 0.4706129 0.3915561), wk = 0.0032258 k( 259) = ( 0.5093560 0.4663301 0.4017419), wk = 0.0032258 k( 260) = ( 0.5046780 0.4620472 0.4119276), wk = 0.0032258 k( 261) = ( 0.5000000 0.4577644 0.4221134), wk = 0.0032258 k( 262) = ( 0.5000000 -0.0441840 -0.0407430), wk = 0.0032258 k( 263) = ( 0.5015593 -0.0346473 -0.0319489), wk = 0.0032258 k( 264) = ( 0.5031187 -0.0251105 -0.0231549), wk = 0.0032258 k( 265) = ( 0.5046780 -0.0155738 -0.0143609), wk = 0.0032258 k( 266) = ( 0.5062373 -0.0060370 -0.0055668), wk = 0.0032258 k( 267) = ( 0.5077967 0.0034998 0.0032272), wk = 0.0032258 k( 268) = ( 0.5093560 0.0130365 0.0120212), wk = 0.0032258 k( 269) = ( 0.5109153 0.0225733 0.0208152), wk = 0.0032258 k( 270) = ( 0.5124747 0.0321100 0.0296093), wk = 0.0032258 k( 271) = ( 0.5140340 0.0416468 0.0384033), wk = 0.0032258 k( 272) = ( 0.5155933 0.0511835 0.0471973), wk = 0.0032258 k( 273) = ( 0.5171527 0.0607203 0.0559914), wk = 0.0032258 k( 274) = ( 0.5187120 0.0702571 0.0647854), wk = 0.0032258 k( 275) = ( 0.5202714 0.0797938 0.0735794), wk = 0.0032258 k( 276) = ( 0.5218307 0.0893306 0.0823734), wk = 0.0032258 k( 277) = ( 0.5233900 0.0988673 0.0911675), wk = 0.0032258 k( 278) = ( 0.5249493 0.1084041 0.0999615), wk = 0.0032258 k( 279) = ( 0.5265087 0.1179409 0.1087555), wk = 0.0032258 k( 280) = ( 0.5280680 0.1274776 0.1175496), wk = 0.0032258 k( 281) = ( 0.5296274 0.1370144 0.1263436), wk = 0.0032258 k( 282) = ( 0.5311867 0.1465511 0.1351376), wk = 0.0032258 k( 283) = ( 0.5327460 0.1560879 0.1439316), wk = 0.0032258 k( 284) = ( 0.5343054 0.1656246 0.1527257), wk = 0.0032258 k( 285) = ( 0.5358647 0.1751614 0.1615197), wk = 0.0032258 k( 286) = ( 0.5374240 0.1846982 0.1703137), wk = 0.0032258 k( 287) = ( 0.5389834 0.1942349 0.1791078), wk = 0.0032258 k( 288) = ( 0.5405427 0.2037717 0.1879018), wk = 0.0032258 k( 289) = ( 0.5421020 0.2133084 0.1966958), wk = 0.0032258 k( 290) = ( 0.5436614 0.2228452 0.2054898), wk = 0.0032258 k( 291) = ( 0.5452207 0.2323820 0.2142839), wk = 0.0032258 k( 292) = ( 0.5467800 0.2419187 0.2230779), wk = 0.0032258 k( 293) = ( 0.5483394 0.2514555 0.2318719), wk = 0.0032258 k( 294) = ( 0.5498987 0.2609922 0.2406660), wk = 0.0032258 k( 295) = ( 0.5514580 0.2705290 0.2494600), wk = 0.0032258 k( 296) = ( 0.5530174 0.2800657 0.2582540), wk = 0.0032258 k( 297) = ( 0.5545767 0.2896025 0.2670480), wk = 0.0032258 k( 298) = ( 0.5561360 0.2991393 0.2758421), wk = 0.0032258 k( 299) = ( 0.5576954 0.3086760 0.2846361), wk = 0.0032258 k( 300) = ( 0.5592547 0.3182128 0.2934301), wk = 0.0032258 k( 301) = ( 0.5608140 0.3277495 0.3022242), wk = 0.0032258 k( 302) = ( 0.5623734 0.3372863 0.3110182), wk = 0.0032258 k( 303) = ( 0.5639327 0.3468230 0.3198122), wk = 0.0032258 k( 304) = ( 0.5654920 0.3563598 0.3286062), wk = 0.0032258 k( 305) = ( 0.5670514 0.3658966 0.3374003), wk = 0.0032258 k( 306) = ( 0.5686107 0.3754333 0.3461943), wk = 0.0032258 k( 307) = ( 0.5701700 0.3849701 0.3549883), wk = 0.0032258 k( 308) = ( 0.5717294 0.3945068 0.3637824), wk = 0.0032258 k( 309) = ( 0.5732887 0.4040436 0.3725764), wk = 0.0032258 k( 310) = ( 0.5748481 0.4135804 0.3813704), wk = 0.0032258 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 2) = ( 0.0131579 -0.0000000 0.0000000), wk = 0.0032258 k( 3) = ( 0.0263158 -0.0000000 0.0000000), wk = 0.0032258 k( 4) = ( 0.0394737 -0.0000000 0.0000000), wk = 0.0032258 k( 5) = ( 0.0526316 -0.0000000 0.0000000), wk = 0.0032258 k( 6) = ( 0.0657895 -0.0000000 0.0000000), wk = 0.0032258 k( 7) = ( 0.0789474 -0.0000000 0.0000000), wk = 0.0032258 k( 8) = ( 0.0921053 0.0000000 0.0000000), wk = 0.0032258 k( 9) = ( 0.1052632 -0.0000000 0.0000000), wk = 0.0032258 k( 10) = ( 0.1184210 -0.0000000 0.0000000), wk = 0.0032258 k( 11) = ( 0.1315790 0.0000000 0.0000000), wk = 0.0032258 k( 12) = ( 0.1447368 0.0000000 0.0000000), wk = 0.0032258 k( 13) = ( 0.1578947 -0.0000000 0.0000000), wk = 0.0032258 k( 14) = ( 0.1710526 0.0000000 0.0000000), wk = 0.0032258 k( 15) = ( 0.1842105 0.0000000 0.0000000), wk = 0.0032258 k( 16) = ( 0.1973684 -0.0000000 0.0000000), wk = 0.0032258 k( 17) = ( 0.2105263 -0.0000000 0.0000000), wk = 0.0032258 k( 18) = ( 0.2236842 0.0000000 0.0000000), wk = 0.0032258 k( 19) = ( 0.2368421 0.0000000 0.0000000), wk = 0.0032258 k( 20) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0032258 k( 21) = ( 0.2631579 -0.0000000 0.0000000), wk = 0.0032258 k( 22) = ( 0.2763158 -0.0000000 0.0000000), wk = 0.0032258 k( 23) = ( 0.2894737 0.0000000 0.0000000), wk = 0.0032258 k( 24) = ( 0.3026316 0.0000000 0.0000000), wk = 0.0032258 k( 25) = ( 0.3157895 -0.0000000 0.0000000), wk = 0.0032258 k( 26) = ( 0.3289474 -0.0000000 0.0000000), wk = 0.0032258 k( 27) = ( 0.3421053 0.0000000 0.0000000), wk = 0.0032258 k( 28) = ( 0.3552632 0.0000000 0.0000000), wk = 0.0032258 k( 29) = ( 0.3684211 0.0000000 0.0000000), wk = 0.0032258 k( 30) = ( 0.3815789 0.0000000 0.0000000), wk = 0.0032258 k( 31) = ( 0.3947368 -0.0000000 0.0000000), wk = 0.0032258 k( 32) = ( 0.4078947 0.0000000 0.0000000), wk = 0.0032258 k( 33) = ( 0.4210526 0.0000000 -0.0000000), wk = 0.0032258 k( 34) = ( 0.4342105 0.0000000 0.0000000), wk = 0.0032258 k( 35) = ( 0.4473684 0.0000000 0.0000000), wk = 0.0032258 k( 36) = ( 0.4605263 -0.0000000 0.0000000), wk = 0.0032258 k( 37) = ( 0.4736842 -0.0000000 -0.0000000), wk = 0.0032258 k( 38) = ( 0.4868421 0.0000000 0.0000000), wk = 0.0032258 k( 39) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032258 k( 40) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032258 k( 41) = ( 0.5000000 0.0088573 -0.0088573), wk = 0.0032258 k( 42) = ( 0.5000000 0.0177147 -0.0177147), wk = 0.0032258 k( 43) = ( 0.5000000 0.0265720 -0.0265720), wk = 0.0032258 k( 44) = ( 0.5000000 0.0354293 -0.0354293), wk = 0.0032258 k( 45) = ( 0.5000000 0.0442867 -0.0442867), wk = 0.0032258 k( 46) = ( 0.5000000 0.0531440 -0.0531440), wk = 0.0032258 k( 47) = ( 0.5000000 0.0620013 -0.0620013), wk = 0.0032258 k( 48) = ( 0.5000000 0.0708587 -0.0708587), wk = 0.0032258 k( 49) = ( 0.5000000 0.0797160 -0.0797160), wk = 0.0032258 k( 50) = ( 0.5000000 0.0885733 -0.0885733), wk = 0.0032258 k( 51) = ( 0.5000000 0.0974307 -0.0974307), wk = 0.0032258 k( 52) = ( 0.5000000 0.1062880 -0.1062880), wk = 0.0032258 k( 53) = ( 0.5000000 0.1151453 -0.1151453), wk = 0.0032258 k( 54) = ( 0.5000000 0.1240027 -0.1240027), wk = 0.0032258 k( 55) = ( 0.5000000 0.1328600 -0.1328600), wk = 0.0032258 k( 56) = ( 0.5000000 0.1417173 -0.1417173), wk = 0.0032258 k( 57) = ( 0.5000000 0.1505747 -0.1505747), wk = 0.0032258 k( 58) = ( 0.5000000 0.1594320 -0.1594320), wk = 0.0032258 k( 59) = ( 0.5000000 0.1682893 -0.1682893), wk = 0.0032258 k( 60) = ( 0.5000000 0.1771466 -0.1771466), wk = 0.0032258 k( 61) = ( 0.5000000 0.1860040 -0.1860040), wk = 0.0032258 k( 62) = ( 0.5000000 0.1948613 -0.1948613), wk = 0.0032258 k( 63) = ( 0.5000000 0.2037186 -0.2037186), wk = 0.0032258 k( 64) = ( 0.5000000 0.2125760 -0.2125760), wk = 0.0032258 k( 65) = ( 0.5000000 0.2214333 -0.2214333), wk = 0.0032258 k( 66) = ( 0.5000000 0.2302906 -0.2302906), wk = 0.0032258 k( 67) = ( 0.5000000 0.2391480 -0.2391480), wk = 0.0032258 k( 68) = ( 0.5000000 0.2480053 -0.2480053), wk = 0.0032258 k( 69) = ( 0.5000000 0.2568626 -0.2568626), wk = 0.0032258 k( 70) = ( 0.5000000 0.2657200 -0.2657200), wk = 0.0032258 k( 71) = ( 0.5000000 0.2745773 -0.2745773), wk = 0.0032258 k( 72) = ( 0.5000000 0.2834346 -0.2834346), wk = 0.0032258 k( 73) = ( 0.5000000 0.2922920 -0.2922920), wk = 0.0032258 k( 74) = ( 0.5000000 0.3011493 -0.3011493), wk = 0.0032258 k( 75) = ( 0.5000000 0.3100066 -0.3100066), wk = 0.0032258 k( 76) = ( 0.5000000 0.3188640 -0.3188640), wk = 0.0032258 k( 77) = ( 0.5000000 0.3277213 -0.3277213), wk = 0.0032258 k( 78) = ( 0.5000000 0.3365786 -0.3365786), wk = 0.0032258 k( 79) = ( 0.5000000 0.3454360 -0.3454360), wk = 0.0032258 k( 80) = ( 0.5000000 0.3542933 -0.3542933), wk = 0.0032258 k( 81) = ( 0.5000000 0.3631506 -0.3631506), wk = 0.0032258 k( 82) = ( 0.5000000 0.3720080 -0.3720080), wk = 0.0032258 k( 83) = ( 0.5000000 0.3808653 -0.3808653), wk = 0.0032258 k( 84) = ( 0.5000000 0.3897226 -0.3897226), wk = 0.0032258 k( 85) = ( 0.5000000 0.3985800 -0.3985800), wk = 0.0032258 k( 86) = ( 0.5000000 0.4074373 -0.4074373), wk = 0.0032258 k( 87) = ( 0.5000000 0.4162946 -0.4162946), wk = 0.0032258 k( 88) = ( 0.5000000 0.4251520 -0.4251520), wk = 0.0032258 k( 89) = ( 0.5748481 0.5000000 0.4251520), wk = 0.0032258 k( 90) = ( 0.5665316 0.5000000 0.4334684), wk = 0.0032258 k( 91) = ( 0.5582151 0.5000000 0.4417848), wk = 0.0032258 k( 92) = ( 0.5498987 0.5000000 0.4501013), wk = 0.0032258 k( 93) = ( 0.5415823 0.5000000 0.4584178), wk = 0.0032258 k( 94) = ( 0.5332658 0.5000000 0.4667342), wk = 0.0032258 k( 95) = ( 0.5249493 0.5000000 0.4750507), wk = 0.0032258 k( 96) = ( 0.5166329 0.5000000 0.4833671), wk = 0.0032258 k( 97) = ( 0.5083165 0.5000000 0.4916835), wk = 0.0032258 k( 98) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032258 k( 99) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032258 k( 100) = ( 0.4918033 0.4918033 0.4918033), wk = 0.0032258 k( 101) = ( 0.4836066 0.4836066 0.4836066), wk = 0.0032258 k( 102) = ( 0.4754098 0.4754098 0.4754098), wk = 0.0032258 k( 103) = ( 0.4672131 0.4672131 0.4672131), wk = 0.0032258 k( 104) = ( 0.4590164 0.4590164 0.4590164), wk = 0.0032258 k( 105) = ( 0.4508197 0.4508197 0.4508197), wk = 0.0032258 k( 106) = ( 0.4426230 0.4426230 0.4426229), wk = 0.0032258 k( 107) = ( 0.4344262 0.4344262 0.4344262), wk = 0.0032258 k( 108) = ( 0.4262295 0.4262295 0.4262295), wk = 0.0032258 k( 109) = ( 0.4180328 0.4180328 0.4180328), wk = 0.0032258 k( 110) = ( 0.4098361 0.4098361 0.4098361), wk = 0.0032258 k( 111) = ( 0.4016393 0.4016393 0.4016393), wk = 0.0032258 k( 112) = ( 0.3934426 0.3934426 0.3934426), wk = 0.0032258 k( 113) = ( 0.3852459 0.3852459 0.3852459), wk = 0.0032258 k( 114) = ( 0.3770492 0.3770492 0.3770492), wk = 0.0032258 k( 115) = ( 0.3688525 0.3688525 0.3688525), wk = 0.0032258 k( 116) = ( 0.3606557 0.3606557 0.3606557), wk = 0.0032258 k( 117) = ( 0.3524590 0.3524590 0.3524590), wk = 0.0032258 k( 118) = ( 0.3442623 0.3442623 0.3442623), wk = 0.0032258 k( 119) = ( 0.3360656 0.3360656 0.3360656), wk = 0.0032258 k( 120) = ( 0.3278688 0.3278688 0.3278688), wk = 0.0032258 k( 121) = ( 0.3196721 0.3196721 0.3196721), wk = 0.0032258 k( 122) = ( 0.3114754 0.3114754 0.3114754), wk = 0.0032258 k( 123) = ( 0.3032787 0.3032787 0.3032787), wk = 0.0032258 k( 124) = ( 0.2950820 0.2950820 0.2950820), wk = 0.0032258 k( 125) = ( 0.2868852 0.2868852 0.2868852), wk = 0.0032258 k( 126) = ( 0.2786885 0.2786885 0.2786885), wk = 0.0032258 k( 127) = ( 0.2704918 0.2704918 0.2704918), wk = 0.0032258 k( 128) = ( 0.2622951 0.2622951 0.2622951), wk = 0.0032258 k( 129) = ( 0.2540984 0.2540984 0.2540984), wk = 0.0032258 k( 130) = ( 0.2459016 0.2459016 0.2459016), wk = 0.0032258 k( 131) = ( 0.2377049 0.2377049 0.2377049), wk = 0.0032258 k( 132) = ( 0.2295082 0.2295082 0.2295082), wk = 0.0032258 k( 133) = ( 0.2213115 0.2213115 0.2213115), wk = 0.0032258 k( 134) = ( 0.2131147 0.2131147 0.2131147), wk = 0.0032258 k( 135) = ( 0.2049180 0.2049180 0.2049180), wk = 0.0032258 k( 136) = ( 0.1967213 0.1967213 0.1967213), wk = 0.0032258 k( 137) = ( 0.1885246 0.1885246 0.1885246), wk = 0.0032258 k( 138) = ( 0.1803279 0.1803279 0.1803279), wk = 0.0032258 k( 139) = ( 0.1721312 0.1721312 0.1721312), wk = 0.0032258 k( 140) = ( 0.1639344 0.1639344 0.1639344), wk = 0.0032258 k( 141) = ( 0.1557377 0.1557377 0.1557377), wk = 0.0032258 k( 142) = ( 0.1475410 0.1475410 0.1475410), wk = 0.0032258 k( 143) = ( 0.1393443 0.1393443 0.1393443), wk = 0.0032258 k( 144) = ( 0.1311475 0.1311475 0.1311475), wk = 0.0032258 k( 145) = ( 0.1229508 0.1229508 0.1229508), wk = 0.0032258 k( 146) = ( 0.1147541 0.1147541 0.1147541), wk = 0.0032258 k( 147) = ( 0.1065574 0.1065574 0.1065574), wk = 0.0032258 k( 148) = ( 0.0983607 0.0983607 0.0983607), wk = 0.0032258 k( 149) = ( 0.0901639 0.0901639 0.0901639), wk = 0.0032258 k( 150) = ( 0.0819672 0.0819672 0.0819672), wk = 0.0032258 k( 151) = ( 0.0737705 0.0737705 0.0737705), wk = 0.0032258 k( 152) = ( 0.0655738 0.0655738 0.0655738), wk = 0.0032258 k( 153) = ( 0.0573770 0.0573770 0.0573770), wk = 0.0032258 k( 154) = ( 0.0491803 0.0491803 0.0491803), wk = 0.0032258 k( 155) = ( 0.0409836 0.0409836 0.0409836), wk = 0.0032258 k( 156) = ( 0.0327869 0.0327869 0.0327869), wk = 0.0032258 k( 157) = ( 0.0245902 0.0245902 0.0245902), wk = 0.0032258 k( 158) = ( 0.0163934 0.0163934 0.0163934), wk = 0.0032258 k( 159) = ( 0.0081967 0.0081967 0.0081967), wk = 0.0032258 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 162) = ( 0.0088957 0.0000000 -0.0088957), wk = 0.0032258 k( 163) = ( 0.0177914 0.0000000 -0.0177914), wk = 0.0032258 k( 164) = ( 0.0266871 0.0000000 -0.0266871), wk = 0.0032258 k( 165) = ( 0.0355828 0.0000000 -0.0355828), wk = 0.0032258 k( 166) = ( 0.0444785 -0.0000000 -0.0444785), wk = 0.0032258 k( 167) = ( 0.0533742 0.0000000 -0.0533742), wk = 0.0032258 k( 168) = ( 0.0622698 -0.0000000 -0.0622698), wk = 0.0032258 k( 169) = ( 0.0711655 0.0000000 -0.0711655), wk = 0.0032258 k( 170) = ( 0.0800612 -0.0000000 -0.0800612), wk = 0.0032258 k( 171) = ( 0.0889569 -0.0000000 -0.0889569), wk = 0.0032258 k( 172) = ( 0.0978526 -0.0000000 -0.0978526), wk = 0.0032258 k( 173) = ( 0.1067483 0.0000000 -0.1067483), wk = 0.0032258 k( 174) = ( 0.1156440 -0.0000000 -0.1156440), wk = 0.0032258 k( 175) = ( 0.1245397 -0.0000000 -0.1245397), wk = 0.0032258 k( 176) = ( 0.1334354 -0.0000000 -0.1334354), wk = 0.0032258 k( 177) = ( 0.1423311 -0.0000000 -0.1423311), wk = 0.0032258 k( 178) = ( 0.1512268 0.0000000 -0.1512268), wk = 0.0032258 k( 179) = ( 0.1601224 -0.0000000 -0.1601224), wk = 0.0032258 k( 180) = ( 0.1690182 -0.0000000 -0.1690181), wk = 0.0032258 k( 181) = ( 0.1779138 -0.0000000 -0.1779138), wk = 0.0032258 k( 182) = ( 0.1868095 -0.0000000 -0.1868095), wk = 0.0032258 k( 183) = ( 0.1957052 -0.0000000 -0.1957052), wk = 0.0032258 k( 184) = ( 0.2046009 0.0000000 -0.2046009), wk = 0.0032258 k( 185) = ( 0.2134966 0.0000000 -0.2134966), wk = 0.0032258 k( 186) = ( 0.2223923 -0.0000000 -0.2223923), wk = 0.0032258 k( 187) = ( 0.2312880 0.0000000 -0.2312880), wk = 0.0032258 k( 188) = ( 0.2401837 0.0000000 -0.2401837), wk = 0.0032258 k( 189) = ( 0.2490794 -0.0000000 -0.2490794), wk = 0.0032258 k( 190) = ( 0.2579751 0.0000000 -0.2579751), wk = 0.0032258 k( 191) = ( 0.2668708 -0.0000000 -0.2668708), wk = 0.0032258 k( 192) = ( 0.2757664 -0.0000000 -0.2757664), wk = 0.0032258 k( 193) = ( 0.2846621 -0.0000000 -0.2846621), wk = 0.0032258 k( 194) = ( 0.2935578 -0.0000000 -0.2935578), wk = 0.0032258 k( 195) = ( 0.3024535 0.0000000 -0.3024535), wk = 0.0032258 k( 196) = ( 0.3113492 -0.0000000 -0.3113492), wk = 0.0032258 k( 197) = ( 0.3202449 -0.0000000 -0.3202449), wk = 0.0032258 k( 198) = ( 0.3291406 -0.0000000 -0.3291406), wk = 0.0032258 k( 199) = ( 0.3380363 -0.0000000 -0.3380363), wk = 0.0032258 k( 200) = ( 0.3469320 0.0000000 -0.3469320), wk = 0.0032258 k( 201) = ( 0.3558277 0.0000000 -0.3558277), wk = 0.0032258 k( 202) = ( 0.3647234 -0.0000000 -0.3647234), wk = 0.0032258 k( 203) = ( 0.3736191 -0.0000000 -0.3736191), wk = 0.0032258 k( 204) = ( 0.3825148 -0.0000000 -0.3825147), wk = 0.0032258 k( 205) = ( 0.3914104 -0.0000000 -0.3914104), wk = 0.0032258 k( 206) = ( 0.4003061 0.0000000 -0.4003061), wk = 0.0032258 k( 207) = ( 0.4092018 0.0000000 -0.4092018), wk = 0.0032258 k( 208) = ( 0.4180975 0.0000000 -0.4180975), wk = 0.0032258 k( 209) = ( 0.4269932 -0.0000000 -0.4269932), wk = 0.0032258 k( 210) = ( 0.4358889 -0.0000000 -0.4358889), wk = 0.0032258 k( 211) = ( 0.4447846 -0.0000000 -0.4447846), wk = 0.0032258 k( 212) = ( 0.4536803 -0.0000000 -0.4536803), wk = 0.0032258 k( 213) = ( 0.4625760 0.0000000 -0.4625760), wk = 0.0032258 k( 214) = ( 0.5374240 0.4625760 0.0000000), wk = 0.0032258 k( 215) = ( 0.5299392 0.4700608 0.0000000), wk = 0.0032258 k( 216) = ( 0.5224544 0.4775456 0.0000000), wk = 0.0032258 k( 217) = ( 0.5149696 0.4850304 0.0000000), wk = 0.0032258 k( 218) = ( 0.5074848 0.4925152 0.0000000), wk = 0.0032258 k( 219) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032258 k( 220) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032258 k( 221) = ( 0.5011695 0.5011695 0.0132860), wk = 0.0032258 k( 222) = ( 0.5023390 0.5023390 0.0265720), wk = 0.0032258 k( 223) = ( 0.5035085 0.5035085 0.0398580), wk = 0.0032258 k( 224) = ( 0.5046780 0.5046780 0.0531440), wk = 0.0032258 k( 225) = ( 0.5058475 0.5058475 0.0664300), wk = 0.0032258 k( 226) = ( 0.5070170 0.5070170 0.0797160), wk = 0.0032258 k( 227) = ( 0.5081865 0.5081865 0.0930020), wk = 0.0032258 k( 228) = ( 0.5093560 0.5093560 0.1062880), wk = 0.0032258 k( 229) = ( 0.5105255 0.5105255 0.1195740), wk = 0.0032258 k( 230) = ( 0.5116950 0.5116950 0.1328600), wk = 0.0032258 k( 231) = ( 0.5128645 0.5128645 0.1461460), wk = 0.0032258 k( 232) = ( 0.5140340 0.5140340 0.1594320), wk = 0.0032258 k( 233) = ( 0.5152035 0.5152035 0.1727180), wk = 0.0032258 k( 234) = ( 0.5163730 0.5163730 0.1860040), wk = 0.0032258 k( 235) = ( 0.5175425 0.5175425 0.1992900), wk = 0.0032258 k( 236) = ( 0.5187120 0.5187120 0.2125760), wk = 0.0032258 k( 237) = ( 0.5198815 0.5198815 0.2258620), wk = 0.0032258 k( 238) = ( 0.5210510 0.5210510 0.2391480), wk = 0.0032258 k( 239) = ( 0.5222205 0.5222205 0.2524340), wk = 0.0032258 k( 240) = ( 0.5233900 0.5233900 0.2657200), wk = 0.0032258 k( 241) = ( 0.5245595 0.5245595 0.2790060), wk = 0.0032258 k( 242) = ( 0.5257290 0.5257290 0.2922920), wk = 0.0032258 k( 243) = ( 0.5268985 0.5268985 0.3055780), wk = 0.0032258 k( 244) = ( 0.5280680 0.5280680 0.3188640), wk = 0.0032258 k( 245) = ( 0.5292375 0.5292375 0.3321500), wk = 0.0032258 k( 246) = ( 0.5304070 0.5304070 0.3454360), wk = 0.0032258 k( 247) = ( 0.5315765 0.5315765 0.3587220), wk = 0.0032258 k( 248) = ( 0.5327460 0.5327460 0.3720080), wk = 0.0032258 k( 249) = ( 0.5339155 0.5339155 0.3852940), wk = 0.0032258 k( 250) = ( 0.5350850 0.5350850 0.3985800), wk = 0.0032258 k( 251) = ( 0.5362545 0.5362545 0.4118659), wk = 0.0032258 k( 252) = ( 0.5374240 0.5374240 0.4251520), wk = 0.0032258 k( 253) = ( 0.5374240 0.5374240 0.4251520), wk = 0.0032258 k( 254) = ( 0.5327460 0.5327460 0.4345080), wk = 0.0032258 k( 255) = ( 0.5280680 0.5280680 0.4438640), wk = 0.0032258 k( 256) = ( 0.5233900 0.5233900 0.4532200), wk = 0.0032258 k( 257) = ( 0.5187120 0.5187120 0.4625760), wk = 0.0032258 k( 258) = ( 0.5140340 0.5140340 0.4719320), wk = 0.0032258 k( 259) = ( 0.5093560 0.5093560 0.4812880), wk = 0.0032258 k( 260) = ( 0.5046780 0.5046780 0.4906440), wk = 0.0032258 k( 261) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032258 k( 262) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032258 k( 263) = ( 0.5015593 0.0096370 0.0096370), wk = 0.0032258 k( 264) = ( 0.5031187 0.0192740 0.0192740), wk = 0.0032258 k( 265) = ( 0.5046780 0.0289110 0.0289110), wk = 0.0032258 k( 266) = ( 0.5062373 0.0385480 0.0385480), wk = 0.0032258 k( 267) = ( 0.5077967 0.0481850 0.0481850), wk = 0.0032258 k( 268) = ( 0.5093560 0.0578220 0.0578220), wk = 0.0032258 k( 269) = ( 0.5109153 0.0674590 0.0674590), wk = 0.0032258 k( 270) = ( 0.5124747 0.0770960 0.0770960), wk = 0.0032258 k( 271) = ( 0.5140340 0.0867330 0.0867330), wk = 0.0032258 k( 272) = ( 0.5155933 0.0963700 0.0963700), wk = 0.0032258 k( 273) = ( 0.5171527 0.1060070 0.1060070), wk = 0.0032258 k( 274) = ( 0.5187120 0.1156440 0.1156440), wk = 0.0032258 k( 275) = ( 0.5202714 0.1252810 0.1252810), wk = 0.0032258 k( 276) = ( 0.5218307 0.1349180 0.1349180), wk = 0.0032258 k( 277) = ( 0.5233900 0.1445550 0.1445550), wk = 0.0032258 k( 278) = ( 0.5249493 0.1541920 0.1541920), wk = 0.0032258 k( 279) = ( 0.5265087 0.1638290 0.1638290), wk = 0.0032258 k( 280) = ( 0.5280680 0.1734660 0.1734660), wk = 0.0032258 k( 281) = ( 0.5296274 0.1831030 0.1831030), wk = 0.0032258 k( 282) = ( 0.5311867 0.1927400 0.1927400), wk = 0.0032258 k( 283) = ( 0.5327460 0.2023770 0.2023770), wk = 0.0032258 k( 284) = ( 0.5343054 0.2120140 0.2120140), wk = 0.0032258 k( 285) = ( 0.5358647 0.2216510 0.2216510), wk = 0.0032258 k( 286) = ( 0.5374240 0.2312880 0.2312880), wk = 0.0032258 k( 287) = ( 0.5389834 0.2409250 0.2409250), wk = 0.0032258 k( 288) = ( 0.5405427 0.2505620 0.2505620), wk = 0.0032258 k( 289) = ( 0.5421020 0.2601990 0.2601990), wk = 0.0032258 k( 290) = ( 0.5436614 0.2698360 0.2698360), wk = 0.0032258 k( 291) = ( 0.5452207 0.2794730 0.2794730), wk = 0.0032258 k( 292) = ( 0.5467800 0.2891100 0.2891100), wk = 0.0032258 k( 293) = ( 0.5483394 0.2987470 0.2987470), wk = 0.0032258 k( 294) = ( 0.5498987 0.3083840 0.3083840), wk = 0.0032258 k( 295) = ( 0.5514580 0.3180210 0.3180210), wk = 0.0032258 k( 296) = ( 0.5530174 0.3276580 0.3276580), wk = 0.0032258 k( 297) = ( 0.5545767 0.3372950 0.3372950), wk = 0.0032258 k( 298) = ( 0.5561360 0.3469320 0.3469320), wk = 0.0032258 k( 299) = ( 0.5576954 0.3565690 0.3565690), wk = 0.0032258 k( 300) = ( 0.5592547 0.3662060 0.3662060), wk = 0.0032258 k( 301) = ( 0.5608140 0.3758430 0.3758430), wk = 0.0032258 k( 302) = ( 0.5623734 0.3854800 0.3854800), wk = 0.0032258 k( 303) = ( 0.5639327 0.3951170 0.3951170), wk = 0.0032258 k( 304) = ( 0.5654920 0.4047540 0.4047540), wk = 0.0032258 k( 305) = ( 0.5670514 0.4143910 0.4143910), wk = 0.0032258 k( 306) = ( 0.5686107 0.4240280 0.4240280), wk = 0.0032258 k( 307) = ( 0.5701700 0.4336650 0.4336650), wk = 0.0032258 k( 308) = ( 0.5717294 0.4433020 0.4433020), wk = 0.0032258 k( 309) = ( 0.5732887 0.4529390 0.4529390), wk = 0.0032258 k( 310) = ( 0.5748481 0.4625760 0.4625760), wk = 0.0032258 Dense grid: 47993 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 21219 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 122, 42) NL pseudopotentials 0.10 Mb ( 61, 110) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 999) G-vector shells 0.01 Mb ( 825) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 122, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.14 Mb ( 110, 2, 42) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./KClO3.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 43.2 secs Computing kpt #: 2 total cpu time spent up to now is 44.3 secs Computing kpt #: 3 total cpu time spent up to now is 45.3 secs Computing kpt #: 4 total cpu time spent up to now is 46.4 secs Computing kpt #: 5 total cpu time spent up to now is 47.5 secs Computing kpt #: 6 total cpu time spent up to now is 48.5 secs Computing kpt #: 7 total cpu time spent up to now is 49.6 secs Computing kpt #: 8 total cpu time spent up to now is 50.6 secs Computing kpt #: 9 total cpu time spent up to now is 51.7 secs Computing kpt #: 10 total cpu time spent up to now is 52.8 secs Computing kpt #: 11 total cpu time spent up to now is 53.8 secs Computing kpt #: 12 total cpu time spent up to now is 55.2 secs Computing kpt #: 13 total cpu time spent up to now is 56.7 secs Computing kpt #: 14 total cpu time spent up to now is 58.0 secs Computing kpt #: 15 total cpu time spent up to now is 59.0 secs Computing kpt #: 16 total cpu time spent up to now is 60.0 secs Computing kpt #: 17 total cpu time spent up to now is 61.1 secs Computing kpt #: 18 total cpu time spent up to now is 62.1 secs Computing kpt #: 19 total cpu time spent up to now is 63.2 secs Computing kpt #: 20 total cpu time spent up to now is 64.3 secs Computing kpt #: 21 total cpu time spent up to now is 65.4 secs Computing kpt #: 22 total cpu time spent up to now is 66.5 secs Computing kpt #: 23 total cpu time spent up to now is 67.5 secs Computing kpt #: 24 total cpu time spent up to now is 68.5 secs Computing kpt #: 25 total cpu time spent up to now is 69.6 secs Computing kpt #: 26 total cpu time spent up to now is 70.7 secs Computing kpt #: 27 total cpu time spent up to now is 71.7 secs Computing kpt #: 28 total cpu time spent up to now is 72.8 secs Computing kpt #: 29 total cpu time spent up to now is 73.8 secs Computing kpt #: 30 total cpu time spent up to now is 74.9 secs Computing kpt #: 31 total cpu time spent up to now is 76.4 secs Computing kpt #: 32 total cpu time spent up to now is 77.4 secs Computing kpt #: 33 total cpu time spent up to now is 78.5 secs Computing kpt #: 34 total cpu time spent up to now is 79.5 secs Computing kpt #: 35 total cpu time spent up to now is 80.6 secs Computing kpt #: 36 total cpu time spent up to now is 81.7 secs Computing kpt #: 37 total cpu time spent up to now is 82.7 secs Computing kpt #: 38 total cpu time spent up to now is 83.8 secs Computing kpt #: 39 total cpu time spent up to now is 84.8 secs Computing kpt #: 40 total cpu time spent up to now is 85.9 secs Computing kpt #: 41 total cpu time spent up to now is 86.9 secs Computing kpt #: 42 total cpu time spent up to now is 88.0 secs Computing kpt #: 43 total cpu time spent up to now is 89.1 secs Computing kpt #: 44 total cpu time spent up to now is 90.1 secs Computing kpt #: 45 total cpu time spent up to now is 91.2 secs Computing kpt #: 46 total cpu time spent up to now is 92.2 secs Computing kpt #: 47 total cpu time spent up to now is 93.3 secs Computing kpt #: 48 total cpu time spent up to now is 94.4 secs Computing kpt #: 49 total cpu time spent up to now is 95.5 secs Computing kpt #: 50 total cpu time spent up to now is 96.7 secs Computing kpt #: 51 total cpu time spent up to now is 97.8 secs Computing kpt #: 52 total cpu time spent up to now is 99.0 secs Computing kpt #: 53 total cpu time spent up to now is 100.3 secs Computing kpt #: 54 total cpu time spent up to now is 101.5 secs Computing kpt #: 55 total cpu time spent up to now is 102.6 secs Computing kpt #: 56 total cpu time spent up to now is 103.7 secs Computing kpt #: 57 total cpu time spent up to now is 104.8 secs Computing kpt #: 58 total cpu time spent up to now is 106.0 secs Computing kpt #: 59 total cpu time spent up to now is 107.2 secs Computing kpt #: 60 total cpu time spent up to now is 108.3 secs Computing kpt #: 61 total cpu time spent up to now is 109.4 secs Computing kpt #: 62 total cpu time spent up to now is 110.6 secs Computing kpt #: 63 total cpu time spent up to now is 111.7 secs Computing kpt #: 64 total cpu time spent up to now is 113.0 secs Computing kpt #: 65 total cpu time spent up to now is 114.1 secs Computing kpt #: 66 total cpu time spent up to now is 115.3 secs Computing kpt #: 67 total cpu time spent up to now is 116.4 secs Computing kpt #: 68 total cpu time spent up to now is 117.6 secs Computing kpt #: 69 total cpu time spent up to now is 118.8 secs Computing kpt #: 70 total cpu time spent up to now is 120.1 secs Computing kpt #: 71 total cpu time spent up to now is 121.3 secs Computing kpt #: 72 total cpu time spent up to now is 122.5 secs Computing kpt #: 73 total cpu time spent up to now is 123.7 secs Computing kpt #: 74 total cpu time spent up to now is 125.0 secs Computing kpt #: 75 total cpu time spent up to now is 126.3 secs Computing kpt #: 76 total cpu time spent up to now is 127.6 secs Computing kpt #: 77 total cpu time spent up to now is 128.8 secs Computing kpt #: 78 total cpu time spent up to now is 130.2 secs Computing kpt #: 79 total cpu time spent up to now is 131.6 secs Computing kpt #: 80 total cpu time spent up to now is 133.0 secs Computing kpt #: 81 total cpu time spent up to now is 134.2 secs Computing kpt #: 82 total cpu time spent up to now is 135.7 secs Computing kpt #: 83 total cpu time spent up to now is 137.1 secs Computing kpt #: 84 total cpu time spent up to now is 138.4 secs Computing kpt #: 85 total cpu time spent up to now is 139.8 secs Computing kpt #: 86 total cpu time spent up to now is 141.2 secs Computing kpt #: 87 total cpu time spent up to now is 142.6 secs Computing kpt #: 88 total cpu time spent up to now is 144.0 secs Computing kpt #: 89 total cpu time spent up to now is 145.4 secs Computing kpt #: 90 total cpu time spent up to now is 146.8 secs Computing kpt #: 91 total cpu time spent up to now is 148.2 secs Computing kpt #: 92 total cpu time spent up to now is 149.6 secs Computing kpt #: 93 total cpu time spent up to now is 150.9 secs Computing kpt #: 94 total cpu time spent up to now is 152.3 secs Computing kpt #: 95 total cpu time spent up to now is 153.5 secs Computing kpt #: 96 total cpu time spent up to now is 154.8 secs Computing kpt #: 97 total cpu time spent up to now is 156.1 secs Computing kpt #: 98 total cpu time spent up to now is 157.2 secs Computing kpt #: 99 total cpu time spent up to now is 158.4 secs Computing kpt #: 100 total cpu time spent up to now is 159.8 secs Computing kpt #: 101 total cpu time spent up to now is 161.2 secs Computing kpt #: 102 total cpu time spent up to now is 162.5 secs Computing kpt #: 103 total cpu time spent up to now is 163.9 secs Computing kpt #: 104 total cpu time spent up to now is 165.1 secs Computing kpt #: 105 total cpu time spent up to now is 166.5 secs Computing kpt #: 106 total cpu time spent up to now is 167.9 secs Computing kpt #: 107 total cpu time spent up to now is 169.3 secs Computing kpt #: 108 total cpu time spent up to now is 170.7 secs Computing kpt #: 109 total cpu time spent up to now is 172.1 secs Computing kpt #: 110 total cpu time spent up to now is 173.6 secs Computing kpt #: 111 total cpu time spent up to now is 175.0 secs Computing kpt #: 112 total cpu time spent up to now is 176.3 secs Computing kpt #: 113 total cpu time spent up to now is 177.7 secs Computing kpt #: 114 total cpu time spent up to now is 179.2 secs Computing kpt #: 115 total cpu time spent up to now is 180.5 secs Computing kpt #: 116 total cpu time spent up to now is 181.8 secs Computing kpt #: 117 total cpu time spent up to now is 183.2 secs Computing kpt #: 118 total cpu time spent up to now is 184.5 secs Computing kpt #: 119 total cpu time spent up to now is 185.7 secs Computing kpt #: 120 total cpu time spent up to now is 186.9 secs Computing kpt #: 121 total cpu time spent up to now is 188.1 secs Computing kpt #: 122 total cpu time spent up to now is 189.3 secs Computing kpt #: 123 total cpu time spent up to now is 190.5 secs Computing kpt #: 124 total cpu time spent up to now is 191.7 secs Computing kpt #: 125 total cpu time spent up to now is 192.8 secs Computing kpt #: 126 total cpu time spent up to now is 194.2 secs Computing kpt #: 127 total cpu time spent up to now is 195.3 secs Computing kpt #: 128 total cpu time spent up to now is 196.4 secs Computing kpt #: 129 total cpu time spent up to now is 197.6 secs Computing kpt #: 130 total cpu time spent up to now is 198.6 secs Computing kpt #: 131 total cpu time spent up to now is 199.7 secs Computing kpt #: 132 total cpu time spent up to now is 200.7 secs Computing kpt #: 133 total cpu time spent up to now is 201.8 secs Computing kpt #: 134 total cpu time spent up to now is 202.8 secs Computing kpt #: 135 total cpu time spent up to now is 203.9 secs Computing kpt #: 136 total cpu time spent up to now is 204.8 secs Computing kpt #: 137 total cpu time spent up to now is 205.8 secs Computing kpt #: 138 total cpu time spent up to now is 206.7 secs Computing kpt #: 139 total cpu time spent up to now is 207.7 secs Computing kpt #: 140 total cpu time spent up to now is 208.7 secs Computing kpt #: 141 total cpu time spent up to now is 209.7 secs Computing kpt #: 142 total cpu time spent up to now is 210.6 secs Computing kpt #: 143 total cpu time spent up to now is 211.6 secs Computing kpt #: 144 total cpu time spent up to now is 212.5 secs Computing kpt #: 145 total cpu time spent up to now is 213.5 secs Computing kpt #: 146 total cpu time spent up to now is 214.5 secs Computing kpt #: 147 total cpu time spent up to now is 215.5 secs Computing kpt #: 148 total cpu time spent up to now is 216.4 secs Computing kpt #: 149 total cpu time spent up to now is 217.4 secs Computing kpt #: 150 total cpu time spent up to now is 218.3 secs Computing kpt #: 151 total cpu time spent up to now is 219.3 secs Computing kpt #: 152 total cpu time spent up to now is 220.3 secs Computing kpt #: 153 total cpu time spent up to now is 221.4 secs Computing kpt #: 154 total cpu time spent up to now is 222.4 secs Computing kpt #: 155 total cpu time spent up to now is 223.4 secs Computing kpt #: 156 total cpu time spent up to now is 224.4 secs Computing kpt #: 157 total cpu time spent up to now is 225.5 secs Computing kpt #: 158 total cpu time spent up to now is 226.6 secs Computing kpt #: 159 total cpu time spent up to now is 227.6 secs Computing kpt #: 160 total cpu time spent up to now is 228.5 secs Computing kpt #: 161 total cpu time spent up to now is 229.5 secs Computing kpt #: 162 total cpu time spent up to now is 230.6 secs Computing kpt #: 163 total cpu time spent up to now is 231.6 secs Computing kpt #: 164 total cpu time spent up to now is 232.7 secs Computing kpt #: 165 total cpu time spent up to now is 233.7 secs Computing kpt #: 166 total cpu time spent up to now is 234.8 secs Computing kpt #: 167 total cpu time spent up to now is 235.8 secs Computing kpt #: 168 total cpu time spent up to now is 236.8 secs Computing kpt #: 169 total cpu time spent up to now is 237.9 secs Computing kpt #: 170 total cpu time spent up to now is 239.0 secs Computing kpt #: 171 total cpu time spent up to now is 240.1 secs Computing kpt #: 172 total cpu time spent up to now is 241.1 secs Computing kpt #: 173 total cpu time spent up to now is 242.1 secs Computing kpt #: 174 total cpu time spent up to now is 243.2 secs Computing kpt #: 175 total cpu time spent up to now is 244.3 secs Computing kpt #: 176 total cpu time spent up to now is 245.4 secs Computing kpt #: 177 total cpu time spent up to now is 246.4 secs Computing kpt #: 178 total cpu time spent up to now is 247.5 secs Computing kpt #: 179 total cpu time spent up to now is 248.6 secs Computing kpt #: 180 total cpu time spent up to now is 249.7 secs Computing kpt #: 181 total cpu time spent up to now is 250.8 secs Computing kpt #: 182 total cpu time spent up to now is 251.9 secs Computing kpt #: 183 total cpu time spent up to now is 252.9 secs Computing kpt #: 184 total cpu time spent up to now is 254.0 secs Computing kpt #: 185 total cpu time spent up to now is 255.1 secs Computing kpt #: 186 total cpu time spent up to now is 256.2 secs Computing kpt #: 187 total cpu time spent up to now is 257.3 secs Computing kpt #: 188 total cpu time spent up to now is 258.4 secs Computing kpt #: 189 total cpu time spent up to now is 259.5 secs Computing kpt #: 190 total cpu time spent up to now is 260.6 secs Computing kpt #: 191 total cpu time spent up to now is 261.7 secs Computing kpt #: 192 total cpu time spent up to now is 262.8 secs Computing kpt #: 193 total cpu time spent up to now is 264.0 secs Computing kpt #: 194 total cpu time spent up to now is 265.1 secs Computing kpt #: 195 total cpu time spent up to now is 266.2 secs Computing kpt #: 196 total cpu time spent up to now is 267.3 secs Computing kpt #: 197 total cpu time spent up to now is 268.5 secs Computing kpt #: 198 total cpu time spent up to now is 269.6 secs Computing kpt #: 199 total cpu time spent up to now is 270.8 secs Computing kpt #: 200 total cpu time spent up to now is 271.9 secs Computing kpt #: 201 total cpu time spent up to now is 273.1 secs Computing kpt #: 202 total cpu time spent up to now is 274.3 secs Computing kpt #: 203 total cpu time spent up to now is 275.5 secs Computing kpt #: 204 total cpu time spent up to now is 276.7 secs Computing kpt #: 205 total cpu time spent up to now is 278.0 secs Computing kpt #: 206 total cpu time spent up to now is 279.2 secs Computing kpt #: 207 total cpu time spent up to now is 280.5 secs Computing kpt #: 208 total cpu time spent up to now is 281.8 secs Computing kpt #: 209 total cpu time spent up to now is 283.0 secs Computing kpt #: 210 total cpu time spent up to now is 284.2 secs Computing kpt #: 211 total cpu time spent up to now is 285.5 secs Computing kpt #: 212 total cpu time spent up to now is 286.8 secs Computing kpt #: 213 total cpu time spent up to now is 288.1 secs Computing kpt #: 214 total cpu time spent up to now is 289.4 secs Computing kpt #: 215 total cpu time spent up to now is 290.6 secs Computing kpt #: 216 total cpu time spent up to now is 292.0 secs Computing kpt #: 217 total cpu time spent up to now is 293.4 secs Computing kpt #: 218 total cpu time spent up to now is 294.7 secs Computing kpt #: 219 total cpu time spent up to now is 295.9 secs Computing kpt #: 220 total cpu time spent up to now is 297.1 secs Computing kpt #: 221 total cpu time spent up to now is 298.4 secs Computing kpt #: 222 total cpu time spent up to now is 299.7 secs Computing kpt #: 223 total cpu time spent up to now is 300.9 secs Computing kpt #: 224 total cpu time spent up to now is 302.2 secs Computing kpt #: 225 total cpu time spent up to now is 303.5 secs Computing kpt #: 226 total cpu time spent up to now is 304.8 secs Computing kpt #: 227 total cpu time spent up to now is 306.1 secs Computing kpt #: 228 total cpu time spent up to now is 307.4 secs Computing kpt #: 229 total cpu time spent up to now is 308.7 secs Computing kpt #: 230 total cpu time spent up to now is 310.0 secs Computing kpt #: 231 total cpu time spent up to now is 311.3 secs Computing kpt #: 232 total cpu time spent up to now is 312.6 secs Computing kpt #: 233 total cpu time spent up to now is 313.9 secs Computing kpt #: 234 total cpu time spent up to now is 315.2 secs Computing kpt #: 235 total cpu time spent up to now is 316.6 secs Computing kpt #: 236 total cpu time spent up to now is 317.9 secs Computing kpt #: 237 total cpu time spent up to now is 319.3 secs Computing kpt #: 238 total cpu time spent up to now is 320.6 secs Computing kpt #: 239 total cpu time spent up to now is 322.0 secs Computing kpt #: 240 total cpu time spent up to now is 323.4 secs Computing kpt #: 241 total cpu time spent up to now is 324.8 secs Computing kpt #: 242 total cpu time spent up to now is 326.1 secs Computing kpt #: 243 total cpu time spent up to now is 327.5 secs Computing kpt #: 244 total cpu time spent up to now is 328.9 secs Computing kpt #: 245 total cpu time spent up to now is 330.3 secs Computing kpt #: 246 total cpu time spent up to now is 331.7 secs Computing kpt #: 247 total cpu time spent up to now is 333.1 secs Computing kpt #: 248 total cpu time spent up to now is 334.5 secs Computing kpt #: 249 total cpu time spent up to now is 335.9 secs Computing kpt #: 250 total cpu time spent up to now is 337.3 secs Computing kpt #: 251 total cpu time spent up to now is 338.7 secs Computing kpt #: 252 total cpu time spent up to now is 340.1 secs Computing kpt #: 253 total cpu time spent up to now is 341.4 secs Computing kpt #: 254 total cpu time spent up to now is 342.8 secs Computing kpt #: 255 total cpu time spent up to now is 344.1 secs Computing kpt #: 256 total cpu time spent up to now is 345.5 secs Computing kpt #: 257 total cpu time spent up to now is 346.9 secs Computing kpt #: 258 total cpu time spent up to now is 348.2 secs Computing kpt #: 259 total cpu time spent up to now is 349.5 secs Computing kpt #: 260 total cpu time spent up to now is 350.7 secs Computing kpt #: 261 total cpu time spent up to now is 351.9 secs Computing kpt #: 262 total cpu time spent up to now is 353.0 secs Computing kpt #: 263 total cpu time spent up to now is 354.2 secs Computing kpt #: 264 total cpu time spent up to now is 355.9 secs Computing kpt #: 265 total cpu time spent up to now is 357.5 secs Computing kpt #: 266 total cpu time spent up to now is 359.1 secs Computing kpt #: 267 total cpu time spent up to now is 360.5 secs Computing kpt #: 268 total cpu time spent up to now is 361.8 secs Computing kpt #: 269 total cpu time spent up to now is 362.9 secs Computing kpt #: 270 total cpu time spent up to now is 364.0 secs Computing kpt #: 271 total cpu time spent up to now is 365.1 secs Computing kpt #: 272 total cpu time spent up to now is 366.2 secs Computing kpt #: 273 total cpu time spent up to now is 367.3 secs Computing kpt #: 274 total cpu time spent up to now is 368.5 secs Computing kpt #: 275 total cpu time spent up to now is 369.7 secs Computing kpt #: 276 total cpu time spent up to now is 370.9 secs Computing kpt #: 277 total cpu time spent up to now is 372.1 secs Computing kpt #: 278 total cpu time spent up to now is 373.2 secs Computing kpt #: 279 total cpu time spent up to now is 374.4 secs Computing kpt #: 280 total cpu time spent up to now is 375.6 secs Computing kpt #: 281 total cpu time spent up to now is 376.9 secs Computing kpt #: 282 total cpu time spent up to now is 378.1 secs Computing kpt #: 283 total cpu time spent up to now is 379.3 secs Computing kpt #: 284 total cpu time spent up to now is 380.6 secs Computing kpt #: 285 total cpu time spent up to now is 381.8 secs Computing kpt #: 286 total cpu time spent up to now is 383.0 secs Computing kpt #: 287 total cpu time spent up to now is 384.3 secs Computing kpt #: 288 total cpu time spent up to now is 385.5 secs Computing kpt #: 289 total cpu time spent up to now is 386.7 secs Computing kpt #: 290 total cpu time spent up to now is 388.0 secs Computing kpt #: 291 total cpu time spent up to now is 389.2 secs Computing kpt #: 292 total cpu time spent up to now is 390.4 secs Computing kpt #: 293 total cpu time spent up to now is 391.7 secs Computing kpt #: 294 total cpu time spent up to now is 393.0 secs Computing kpt #: 295 total cpu time spent up to now is 394.3 secs Computing kpt #: 296 total cpu time spent up to now is 395.6 secs Computing kpt #: 297 total cpu time spent up to now is 396.9 secs Computing kpt #: 298 total cpu time spent up to now is 398.3 secs Computing kpt #: 299 total cpu time spent up to now is 399.6 secs Computing kpt #: 300 total cpu time spent up to now is 401.0 secs Computing kpt #: 301 total cpu time spent up to now is 402.3 secs Computing kpt #: 302 total cpu time spent up to now is 403.7 secs Computing kpt #: 303 total cpu time spent up to now is 405.1 secs Computing kpt #: 304 total cpu time spent up to now is 406.5 secs Computing kpt #: 305 total cpu time spent up to now is 407.9 secs Computing kpt #: 306 total cpu time spent up to now is 409.2 secs Computing kpt #: 307 total cpu time spent up to now is 410.7 secs Computing kpt #: 308 total cpu time spent up to now is 412.1 secs Computing kpt #: 309 total cpu time spent up to now is 413.5 secs Computing kpt #: 310 total cpu time spent up to now is 414.9 secs ethr = 2.94E-11, avg # of iterations = 40.9 total cpu time spent up to now is 415.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2681 PWs) bands (ev): -23.2272 -23.2272 -20.3029 -20.3029 -15.0118 -15.0118 -14.9951 -14.9951 -6.9073 -6.9073 -6.6772 -6.6772 -6.6247 -6.6247 -6.2662 -6.2662 -3.1849 -3.1849 -3.0332 -3.0332 -3.0101 -3.0101 1.6702 1.6702 1.6742 1.6742 2.5070 2.5070 2.5228 2.5228 3.2314 3.2314 3.4495 3.4495 10.4573 10.4573 11.3452 11.3452 11.3885 11.3885 11.7111 11.7111 k = 0.0132-0.0012-0.0011 ( 2678 PWs) bands (ev): -23.2272 -23.2272 -20.3029 -20.3029 -15.0120 -15.0119 -14.9952 -14.9952 -6.9122 -6.9027 -6.6847 -6.6709 -6.6245 -6.6245 -6.2682 -6.2641 -3.1956 -3.1812 -3.0379 -3.0254 -3.0073 -3.0055 1.6697 1.6699 1.6738 1.6738 2.5058 2.5067 2.5220 2.5220 3.2317 3.2333 3.4491 3.4493 10.4586 10.4595 11.3440 11.3445 11.3874 11.3876 11.7118 11.7125 k = 0.0263-0.0023-0.0021 ( 2678 PWs) bands (ev): -23.2271 -23.2271 -20.3027 -20.3026 -15.0124 -15.0123 -14.9955 -14.9955 -6.9175 -6.8985 -6.6934 -6.6661 -6.6241 -6.6238 -6.2702 -6.2620 -3.2106 -3.1856 -3.0367 -3.0218 -2.9989 -2.9887 1.6683 1.6688 1.6726 1.6727 2.5029 2.5050 2.5200 2.5202 3.2341 3.2373 3.4481 3.4485 10.4632 10.4650 11.3405 11.3415 11.3846 11.3850 11.7148 11.7161 k = 0.0395-0.0035-0.0032 ( 2673 PWs) bands (ev): -23.2269 -23.2269 -20.3023 -20.3023 -15.0131 -15.0129 -14.9961 -14.9961 -6.9231 -6.8948 -6.7030 -6.6629 -6.6236 -6.6226 -6.2719 -6.2599 -3.2275 -3.1961 -3.0328 -3.0206 -2.9834 -2.9641 1.6660 1.6668 1.6706 1.6707 2.4980 2.5013 2.5172 2.5177 3.2386 3.2432 3.4466 3.4471 10.4712 10.4739 11.3342 11.3356 11.3808 11.3815 11.7200 11.7218 k = 0.0526-0.0047-0.0043 ( 2673 PWs) bands (ev): -23.2267 -23.2267 -20.3018 -20.3018 -15.0142 -15.0140 -14.9967 -14.9967 -6.9291 -6.8915 -6.7133 -6.6612 -6.6230 -6.6211 -6.2735 -6.2578 -3.2449 -3.2099 -3.0293 -3.0198 -2.9609 -2.9353 1.6628 1.6639 1.6678 1.6679 2.4909 2.4953 2.5143 2.5151 3.2449 3.2509 3.4444 3.4450 10.4824 10.4861 11.3244 11.3258 11.3770 11.3779 11.7273 11.7295 k = 0.0658-0.0058-0.0054 ( 2672 PWs) bands (ev): -23.2264 -23.2264 -20.3012 -20.3012 -15.0157 -15.0154 -14.9974 -14.9974 -6.9354 -6.8887 -6.7243 -6.6608 -6.6223 -6.6193 -6.2747 -6.2558 -3.2619 -3.2250 -3.0263 -3.0188 -2.9331 -2.9037 1.6588 1.6602 1.6642 1.6644 2.4818 2.4871 2.5115 2.5124 3.2529 3.2602 3.4416 3.4424 10.4967 10.5014 11.3107 11.3118 11.3739 11.3747 11.7366 11.7391 k = 0.0789-0.0070-0.0064 ( 2672 PWs) bands (ev): -23.2261 -23.2261 -20.3004 -20.3004 -15.0178 -15.0174 -14.9981 -14.9980 -6.9420 -6.8866 -6.7356 -6.6615 -6.6217 -6.6175 -6.2756 -6.2538 -3.2781 -3.2402 -3.0238 -3.0176 -2.9016 -2.8700 1.6537 1.6556 1.6598 1.6602 2.4711 2.4770 2.5086 2.5097 3.2623 3.2707 3.4382 3.4392 10.5139 10.5199 11.2931 11.2935 11.3715 11.3723 11.7479 11.7506 k = 0.0921-0.0081-0.0075 ( 2671 PWs) bands (ev): -23.2256 -23.2256 -20.2996 -20.2995 -15.0204 -15.0199 -14.9986 -14.9985 -6.9490 -6.8853 -6.7471 -6.6631 -6.6211 -6.6159 -6.2760 -6.2519 -3.2931 -3.2548 -3.0214 -3.0161 -2.8675 -2.8345 1.6476 1.6500 1.6547 1.6552 2.4593 2.4657 2.5057 2.5067 3.2729 3.2823 3.4343 3.4355 10.5338 10.5411 11.2713 11.2719 11.3699 11.3705 11.7611 11.7638 k = 0.1053-0.0093-0.0086 ( 2671 PWs) bands (ev): -23.2252 -23.2252 -20.2986 -20.2985 -15.0235 -15.0230 -14.9990 -14.9989 -6.9563 -6.8849 -6.7585 -6.6655 -6.6206 -6.6146 -6.2761 -6.2500 -3.3070 -3.2687 -3.0190 -3.0144 -2.8314 -2.7976 1.6405 1.6434 1.6490 1.6497 2.4469 2.4535 2.5025 2.5035 3.2845 3.2947 3.4299 3.4312 10.5560 10.5650 11.2458 11.2478 11.3687 11.3691 11.7760 11.7786 k = 0.1184-0.0105-0.0096 ( 2677 PWs) bands (ev): -23.2247 -23.2247 -20.2974 -20.2974 -15.0272 -15.0267 -14.9992 -14.9991 -6.9640 -6.8858 -6.7694 -6.6684 -6.6202 -6.6137 -6.2756 -6.2481 -3.3196 -3.2815 -3.0165 -3.0125 -2.7936 -2.7595 1.6323 1.6356 1.6427 1.6436 2.4342 2.4410 2.4991 2.5001 3.2967 3.3077 3.4250 3.4264 10.5802 10.5911 11.2173 11.2211 11.3679 11.3682 11.7926 11.7951 k = 0.1316-0.0116-0.0107 ( 2673 PWs) bands (ev): -23.2241 -23.2241 -20.2962 -20.2962 -15.0314 -15.0308 -14.9993 -14.9992 -6.9720 -6.8882 -6.7794 -6.6719 -6.6198 -6.6132 -6.2747 -6.2463 -3.3309 -3.2932 -3.0140 -3.0104 -2.7547 -2.7205 1.6229 1.6266 1.6359 1.6369 2.4215 2.4284 2.4955 2.4964 3.3094 3.3210 3.4196 3.4211 10.6057 10.6190 11.1865 11.1926 11.3674 11.3675 11.8109 11.8131 k = 0.1447-0.0128-0.0118 ( 2671 PWs) bands (ev): -23.2235 -23.2235 -20.2949 -20.2948 -15.0360 -15.0354 -14.9993 -14.9992 -6.9803 -6.8924 -6.7882 -6.6759 -6.6194 -6.6130 -6.2733 -6.2445 -3.3410 -3.3037 -3.0113 -3.0080 -2.7148 -2.6808 1.6124 1.6164 1.6288 1.6298 2.4093 2.4162 2.4916 2.4925 3.3225 3.3346 3.4137 3.4153 10.6317 10.6478 11.1541 11.1633 11.3671 11.3671 11.8308 11.8327 k = 0.1579-0.0140-0.0129 ( 2668 PWs) bands (ev): -23.2228 -23.2228 -20.2935 -20.2934 -15.0410 -15.0403 -14.9992 -14.9991 -6.9890 -6.8988 -6.7953 -6.6803 -6.6192 -6.6130 -6.2715 -6.2426 -3.3498 -3.3131 -3.0085 -3.0055 -2.6741 -2.6404 1.6008 1.6050 1.6212 1.6222 2.3978 2.4045 2.4875 2.4883 3.3356 3.3482 3.4074 3.4092 10.6568 10.6766 11.1213 11.1342 11.3669 11.3670 11.8521 11.8537 k = 0.1711-0.0151-0.0139 ( 2666 PWs) bands (ev): -23.2222 -23.2222 -20.2920 -20.2919 -15.0463 -15.0456 -14.9990 -14.9989 -6.9980 -6.9074 -6.8008 -6.6850 -6.6190 -6.6133 -6.2693 -6.2407 -3.3574 -3.3215 -3.0056 -3.0029 -2.6330 -2.5998 1.5880 1.5925 1.6132 1.6143 2.3871 2.3937 2.4832 2.4840 3.3489 3.3617 3.4008 3.4026 10.6792 10.7035 11.0897 11.1073 11.3669 11.3672 11.8750 11.8762 k = 0.1842-0.0163-0.0150 ( 2666 PWs) bands (ev): -23.2214 -23.2214 -20.2904 -20.2903 -15.0520 -15.0513 -14.9988 -14.9987 -7.0073 -6.9180 -6.8045 -6.6900 -6.6188 -6.6137 -6.2667 -6.2388 -3.3639 -3.3287 -3.0025 -3.0001 -2.5916 -2.5589 1.5741 1.5789 1.6050 1.6061 2.3775 2.3839 2.4787 2.4795 3.3620 3.3751 3.3938 3.3958 10.6962 10.7257 11.0622 11.0852 11.3672 11.3676 11.8992 11.9001 k = 0.1974-0.0174-0.0161 ( 2664 PWs) bands (ev): -23.2207 -23.2207 -20.2888 -20.2887 -15.0578 -15.0571 -14.9985 -14.9984 -7.0169 -6.9302 -6.8069 -6.6953 -6.6187 -6.6142 -6.2639 -6.2369 -3.3693 -3.3350 -2.9994 -2.9971 -2.5501 -2.5181 1.5592 1.5642 1.5965 1.5976 2.3691 2.3753 2.4740 2.4748 3.3747 3.3862 3.3886 3.3889 10.7045 10.7390 11.0430 11.0711 11.3676 11.3682 11.9249 11.9254 k = 0.2105-0.0186-0.0172 ( 2666 PWs) bands (ev): -23.2199 -23.2199 -20.2871 -20.2870 -15.0639 -15.0632 -14.9982 -14.9981 -7.0268 -6.9437 -6.8082 -6.7007 -6.6187 -6.6147 -6.2607 -6.2349 -3.3736 -3.3403 -2.9962 -2.9941 -2.5088 -2.4776 1.5434 1.5486 1.5878 1.5889 2.3619 2.3679 2.4693 2.4701 3.3789 3.3797 3.3893 3.4013 10.7010 10.7385 11.0366 11.0680 11.3683 11.3689 11.9519 11.9520 k = 0.2237-0.0198-0.0182 ( 2666 PWs) bands (ev): -23.2192 -23.2191 -20.2854 -20.2853 -15.0701 -15.0694 -14.9978 -14.9978 -7.0369 -6.9580 -6.8087 -6.7062 -6.6186 -6.6153 -6.2574 -6.2329 -3.3771 -3.3448 -2.9930 -2.9910 -2.4677 -2.4374 1.5269 1.5321 1.5790 1.5801 2.3561 2.3618 2.4644 2.4652 3.3711 3.3727 3.4012 3.4140 10.6848 10.7223 11.0452 11.0770 11.3691 11.3699 11.9801 11.9804 k = 0.2368-0.0209-0.0193 ( 2664 PWs) bands (ev): -23.2184 -23.2184 -20.2837 -20.2836 -15.0765 -15.0757 -14.9974 -14.9974 -7.0471 -6.9729 -6.8086 -6.7116 -6.6186 -6.6158 -6.2540 -6.2309 -3.3797 -3.3485 -2.9897 -2.9878 -2.4272 -2.3978 1.5097 1.5150 1.5701 1.5712 2.3516 2.3570 2.4595 2.4603 3.3632 3.3650 3.4135 3.4263 10.6571 10.6924 11.0665 11.0964 11.3701 11.3710 12.0095 12.0101 k = 0.2500-0.0221-0.0204 ( 2664 PWs) bands (ev): -23.2176 -23.2176 -20.2819 -20.2818 -15.0828 -15.0821 -14.9971 -14.9970 -7.0574 -6.9881 -6.8081 -6.7170 -6.6186 -6.6163 -6.2504 -6.2289 -3.3815 -3.3515 -2.9864 -2.9846 -2.3874 -2.3590 1.4920 1.4974 1.5612 1.5623 2.3483 2.3534 2.4546 2.4554 3.3553 3.3570 3.4256 3.4383 10.6207 10.6529 11.0963 11.1236 11.3713 11.3723 12.0403 12.0412 k = 0.2632-0.0233-0.0214 ( 2660 PWs) bands (ev): -23.2168 -23.2167 -20.2801 -20.2801 -15.0892 -15.0885 -14.9967 -14.9966 -7.0678 -7.0034 -6.8073 -6.7223 -6.6186 -6.6167 -6.2468 -6.2269 -3.3827 -3.3538 -2.9830 -2.9814 -2.3485 -2.3211 1.4740 1.4794 1.5524 1.5534 2.3462 2.3510 2.4497 2.4505 3.3472 3.3490 3.4374 3.4499 10.5783 10.6075 11.1310 11.1557 11.3726 11.3738 12.0724 12.0736 k = 0.2763-0.0244-0.0225 ( 2656 PWs) bands (ev): -23.2160 -23.2160 -20.2784 -20.2783 -15.0956 -15.0948 -14.9962 -14.9962 -7.0781 -7.0187 -6.8063 -6.7274 -6.6187 -6.6171 -6.2432 -6.2248 -3.3832 -3.3556 -2.9797 -2.9782 -2.3106 -2.2844 1.4558 1.4612 1.5437 1.5447 2.3452 2.3498 2.4449 2.4456 3.3392 3.3410 3.4489 3.4611 10.5320 10.5584 11.1682 11.1906 11.3740 11.3755 12.1057 12.1073 k = 0.2895-0.0256-0.0236 ( 2657 PWs) bands (ev): -23.2152 -23.2152 -20.2767 -20.2766 -15.1018 -15.1011 -14.9958 -14.9958 -7.0884 -7.0337 -6.8052 -6.7324 -6.6187 -6.6174 -6.2397 -6.2229 -3.3831 -3.3568 -2.9765 -2.9751 -2.2739 -2.2489 1.4377 1.4430 1.5351 1.5361 2.3452 2.3495 2.4401 2.4408 3.3313 3.3330 3.4602 3.4720 10.4832 10.5072 11.2062 11.2268 11.3756 11.3774 12.1403 12.1421 k = 0.3026-0.0267-0.0247 ( 2656 PWs) bands (ev): -23.2144 -23.2144 -20.2750 -20.2749 -15.1079 -15.1073 -14.9954 -14.9954 -7.0984 -7.0484 -6.8039 -6.7370 -6.6187 -6.6177 -6.2362 -6.2209 -3.3826 -3.3577 -2.9733 -2.9720 -2.2386 -2.2149 1.4197 1.4249 1.5268 1.5277 2.3460 2.3500 2.4355 2.4361 3.3234 3.3252 3.4711 3.4826 10.4333 10.4551 11.2439 11.2630 11.3774 11.3795 12.1760 12.1780 k = 0.3158-0.0279-0.0257 ( 2654 PWs) bands (ev): -23.2137 -23.2137 -20.2733 -20.2732 -15.1139 -15.1132 -14.9950 -14.9950 -7.1082 -7.0626 -6.8026 -6.7415 -6.6187 -6.6179 -6.2328 -6.2190 -3.3817 -3.3582 -2.9701 -2.9689 -2.2049 -2.1824 1.4021 1.4072 1.5187 1.5196 2.3476 2.3514 2.4310 2.4316 3.3158 3.3175 3.4817 3.4927 10.3830 10.4029 11.2803 11.2983 11.3794 11.3821 12.2125 12.2146 k = 0.3289-0.0291-0.0268 ( 2648 PWs) bands (ev): -23.2129 -23.2129 -20.2717 -20.2716 -15.1196 -15.1190 -14.9946 -14.9946 -7.1176 -7.0763 -6.8012 -6.7457 -6.6187 -6.6181 -6.2296 -6.2172 -3.3804 -3.3584 -2.9671 -2.9660 -2.1728 -2.1517 1.3850 1.3899 1.5110 1.5118 2.3498 2.3533 2.4266 2.4272 3.3084 3.3100 3.4919 3.5024 10.3332 10.3514 11.3142 11.3316 11.3822 11.3856 12.2496 12.2518 k = 0.3421-0.0302-0.0279 ( 2648 PWs) bands (ev): -23.2122 -23.2122 -20.2702 -20.2701 -15.1251 -15.1245 -14.9943 -14.9942 -7.1267 -7.0894 -6.7998 -6.7496 -6.6187 -6.6182 -6.2265 -6.2155 -3.3789 -3.3584 -2.9642 -2.9632 -2.1425 -2.1228 1.3686 1.3732 1.5036 1.5044 2.3525 2.3557 2.4225 2.4230 3.3014 3.3029 3.5018 3.5117 10.2845 10.3011 11.3438 11.3602 11.3878 11.3915 12.2870 12.2892 k = 0.3553-0.0314-0.0289 ( 2646 PWs) bands (ev): -23.2116 -23.2116 -20.2687 -20.2687 -15.1303 -15.1298 -14.9939 -14.9939 -7.1352 -7.1017 -6.7983 -6.7533 -6.6187 -6.6183 -6.2237 -6.2139 -3.3772 -3.3582 -2.9615 -2.9606 -2.1141 -2.0959 1.3530 1.3574 1.4967 1.4974 2.3555 2.3584 2.4186 2.4191 3.2946 3.2961 3.5112 3.5205 10.2375 10.2526 11.3646 11.3755 11.4039 11.4043 12.3243 12.3265 k = 0.3684-0.0326-0.0300 ( 2642 PWs) bands (ev): -23.2110 -23.2110 -20.2674 -20.2673 -15.1352 -15.1347 -14.9936 -14.9935 -7.1431 -7.1133 -6.7968 -6.7567 -6.6186 -6.6184 -6.2209 -6.2123 -3.3753 -3.3579 -2.9589 -2.9581 -2.0878 -2.0711 1.3384 1.3424 1.4902 1.4908 2.3588 2.3614 2.4149 2.4154 3.2883 3.2896 3.5201 3.5288 10.1928 10.2063 11.3747 11.3803 11.4244 11.4290 12.3609 12.3630 k = 0.3816-0.0337-0.0311 ( 2642 PWs) bands (ev): -23.2104 -23.2104 -20.2661 -20.2660 -15.1397 -15.1393 -14.9933 -14.9932 -7.1504 -7.1241 -6.7954 -6.7600 -6.6186 -6.6184 -6.2185 -6.2110 -3.3733 -3.3576 -2.9565 -2.9557 -2.0636 -2.0484 1.3248 1.3285 1.4842 1.4848 2.3621 2.3645 2.4115 2.4120 3.2824 3.2836 3.5285 3.5364 10.1507 10.1629 11.3794 11.3827 11.4475 11.4534 12.3964 12.3984 k = 0.3947-0.0349-0.0322 ( 2645 PWs) bands (ev): -23.2099 -23.2099 -20.2649 -20.2649 -15.1439 -15.1434 -14.9930 -14.9930 -7.1570 -7.1340 -6.7939 -6.7629 -6.6186 -6.6184 -6.2162 -6.2097 -3.3713 -3.3572 -2.9543 -2.9536 -2.0416 -2.0280 1.3124 1.3158 1.4787 1.4793 2.3654 2.3675 2.4085 2.4089 3.2770 3.2781 3.5363 3.5435 10.1119 10.1227 11.3823 11.3844 11.4697 11.4756 12.4302 12.4320 k = 0.4079-0.0360-0.0332 ( 2647 PWs) bands (ev): -23.2094 -23.2094 -20.2639 -20.2638 -15.1476 -15.1472 -14.9927 -14.9927 -7.1628 -7.1430 -6.7924 -6.7657 -6.6185 -6.6184 -6.2141 -6.2086 -3.3693 -3.3569 -2.9523 -2.9517 -2.0219 -2.0099 1.3012 1.3042 1.4739 1.4743 2.3685 2.3704 2.4057 2.4061 3.2722 3.2732 3.5435 3.5499 10.0766 10.0861 11.3843 11.3858 11.4898 11.4952 12.4616 12.4633 k = 0.4211-0.0372-0.0343 ( 2645 PWs) bands (ev): -23.2090 -23.2090 -20.2630 -20.2629 -15.1508 -15.1505 -14.9925 -14.9925 -7.1678 -7.1511 -6.7908 -6.7683 -6.6185 -6.6184 -6.2123 -6.2077 -3.3674 -3.3567 -2.9505 -2.9501 -2.0046 -1.9942 1.2914 1.2940 1.4696 1.4700 2.3715 2.3731 2.4033 2.4037 3.2679 3.2688 3.5500 3.5555 10.0454 10.0535 11.3859 11.3869 11.5074 11.5122 12.4903 12.4917 k = 0.4342-0.0384-0.0354 ( 2643 PWs) bands (ev): -23.2087 -23.2087 -20.2622 -20.2621 -15.1536 -15.1533 -14.9923 -14.9923 -7.1719 -7.1581 -6.7893 -6.7708 -6.6184 -6.6184 -6.2107 -6.2069 -3.3656 -3.3566 -2.9490 -2.9486 -1.9897 -1.9810 1.2830 1.2852 1.4659 1.4663 2.3741 2.3755 2.4013 2.4016 3.2643 3.2650 3.5556 3.5603 10.0185 10.0252 11.3871 11.3879 11.5223 11.5264 12.5155 12.5168 k = 0.4474-0.0395-0.0365 ( 2643 PWs) bands (ev): -23.2084 -23.2084 -20.2615 -20.2615 -15.1559 -15.1557 -14.9921 -14.9921 -7.1751 -7.1641 -6.7877 -6.7730 -6.6184 -6.6184 -6.2093 -6.2064 -3.3638 -3.3566 -2.9478 -2.9474 -1.9773 -1.9703 1.2761 1.2779 1.4629 1.4632 2.3764 2.3775 2.3996 2.3999 3.2612 3.2618 3.5605 3.5642 9.9962 10.0015 11.3881 11.3887 11.5347 11.5380 12.5369 12.5379 k = 0.4605-0.0407-0.0375 ( 2643 PWs) bands (ev): -23.2081 -23.2081 -20.2610 -20.2610 -15.1577 -15.1575 -14.9920 -14.9920 -7.1773 -7.1692 -6.7861 -6.7752 -6.6184 -6.6183 -6.2082 -6.2060 -3.3623 -3.3569 -2.9468 -2.9465 -1.9674 -1.9621 1.2708 1.2721 1.4605 1.4608 2.3782 2.3790 2.3983 2.3985 3.2589 3.2593 3.5644 3.5672 9.9787 9.9827 11.3889 11.3893 11.5443 11.5469 12.5540 12.5548 k = 0.4737-0.0419-0.0386 ( 2642 PWs) bands (ev): -23.2080 -23.2080 -20.2606 -20.2606 -15.1590 -15.1589 -14.9919 -14.9919 -7.1785 -7.1731 -6.7844 -6.7772 -6.6183 -6.6183 -6.2072 -6.2058 -3.3609 -3.3573 -2.9460 -2.9459 -1.9600 -1.9565 1.2670 1.2679 1.4589 1.4590 2.3796 2.3801 2.3974 2.3976 3.2572 3.2575 3.5674 3.5693 9.9663 9.9690 11.3894 11.3897 11.5513 11.5530 12.5665 12.5670 k = 0.4868-0.0430-0.0397 ( 2646 PWs) bands (ev): -23.2079 -23.2079 -20.2604 -20.2604 -15.1598 -15.1597 -14.9919 -14.9919 -7.1787 -7.1760 -6.7828 -6.7792 -6.6183 -6.6183 -6.2066 -6.2058 -3.3597 -3.3579 -2.9456 -2.9455 -1.9553 -1.9535 1.2648 1.2652 1.4579 1.4579 2.3805 2.3807 2.3969 2.3970 3.2562 3.2564 3.5694 3.5703 9.9590 9.9604 11.3898 11.3899 11.5557 11.5566 12.5741 12.5744 k = 0.5000-0.0442-0.0407 ( 2644 PWs) bands (ev): -23.2079 -23.2079 -20.2603 -20.2603 -15.1600 -15.1600 -14.9918 -14.9918 -7.1779 -7.1779 -6.7810 -6.7810 -6.6183 -6.6183 -6.2061 -6.2061 -3.3587 -3.3587 -2.9454 -2.9454 -1.9531 -1.9531 1.2642 1.2642 1.4575 1.4575 2.3808 2.3808 2.3968 2.3968 3.2559 3.2559 3.5703 3.5703 9.9570 9.9570 11.3900 11.3900 11.5575 11.5575 12.5768 12.5768 k = 0.5000-0.0442-0.0407 ( 2644 PWs) bands (ev): -23.2079 -23.2079 -20.2603 -20.2603 -15.1600 -15.1600 -14.9918 -14.9918 -7.1779 -7.1779 -6.7810 -6.7810 -6.6183 -6.6183 -6.2061 -6.2061 -3.3587 -3.3587 -2.9454 -2.9454 -1.9531 -1.9531 1.2642 1.2642 1.4575 1.4575 2.3808 2.3808 2.3968 2.3968 3.2559 3.2559 3.5703 3.5703 9.9570 9.9570 11.3900 11.3900 11.5575 11.5575 12.5768 12.5768 k = 0.5000-0.0353-0.0504 ( 2646 PWs) bands (ev): -23.2078 -23.2078 -20.2602 -20.2602 -15.1602 -15.1599 -14.9923 -14.9919 -7.1799 -7.1755 -6.7854 -6.7768 -6.6190 -6.6178 -6.2089 -6.2046 -3.3613 -3.3572 -2.9455 -2.9410 -1.9535 -1.9528 1.2614 1.2625 1.4578 1.4586 2.3782 2.3816 2.3967 2.3998 3.2560 3.2563 3.5706 3.5717 9.9564 9.9567 11.3850 11.3895 11.5568 11.5604 12.5777 12.5779 k = 0.5000-0.0264-0.0600 ( 2646 PWs) bands (ev): -23.2078 -23.2078 -20.2599 -20.2599 -15.1605 -15.1598 -14.9932 -14.9924 -7.1815 -7.1727 -6.7900 -6.7729 -6.6200 -6.6175 -6.2130 -6.2044 -3.3650 -3.3571 -2.9412 -2.9325 -1.9541 -1.9527 1.2544 1.2566 1.4593 1.4609 2.3749 2.3802 2.4001 2.4046 3.2564 3.2571 3.5726 3.5748 9.9547 9.9554 11.3749 11.3835 11.5586 11.5653 12.5805 12.5809 k = 0.5000-0.0175-0.0697 ( 2646 PWs) bands (ev): -23.2077 -23.2077 -20.2594 -20.2594 -15.1609 -15.1598 -14.9945 -14.9934 -7.1827 -7.1694 -6.7949 -6.7692 -6.6212 -6.6175 -6.2184 -6.2054 -3.3695 -3.3580 -2.9328 -2.9202 -1.9548 -1.9527 1.2436 1.2467 1.4616 1.4638 2.3716 2.3776 2.4056 2.4107 3.2573 3.2583 3.5762 3.5794 9.9520 9.9530 11.3602 11.3721 11.5626 11.5717 12.5853 12.5858 k = 0.5000-0.0086-0.0793 ( 2642 PWs) bands (ev): -23.2076 -23.2076 -20.2587 -20.2586 -15.1613 -15.1599 -14.9963 -14.9948 -7.1835 -7.1658 -6.8001 -6.7658 -6.6226 -6.6177 -6.2251 -6.2077 -3.3745 -3.3598 -2.9204 -2.9044 -1.9556 -1.9528 1.2298 1.2336 1.4641 1.4668 2.3684 2.3747 2.4126 2.4180 3.2587 3.2600 3.5814 3.5856 9.9483 9.9496 11.3413 11.3557 11.5686 11.5793 12.5919 12.5927 k = 0.5000 0.0003-0.0890 ( 2642 PWs) bands (ev): -23.2074 -23.2074 -20.2578 -20.2577 -15.1618 -15.1601 -14.9986 -14.9967 -7.1841 -7.1618 -6.8056 -6.7626 -6.6243 -6.6181 -6.2330 -6.2112 -3.3794 -3.3620 -2.9047 -2.8856 -1.9566 -1.9531 1.2135 1.2180 1.4663 1.4694 2.3654 2.3718 2.4207 2.4264 3.2605 3.2621 3.5881 3.5933 9.9435 9.9451 11.3184 11.3347 11.5760 11.5877 12.6004 12.6013 k = 0.5000 0.0092-0.0986 ( 2646 PWs) bands (ev): -23.2073 -23.2073 -20.2567 -20.2566 -15.1624 -15.1603 -15.0013 -14.9990 -7.1844 -7.1576 -6.8113 -6.7597 -6.6261 -6.6187 -6.2420 -6.2158 -3.3841 -3.3644 -2.8859 -2.8642 -1.9578 -1.9535 1.1953 1.2002 1.4678 1.4712 2.3626 2.3690 2.4299 2.4360 3.2628 3.2647 3.5962 3.6024 9.9376 9.9395 11.2917 11.3095 11.5846 11.5968 12.6107 12.6118 k = 0.5000 0.0181-0.1082 ( 2646 PWs) bands (ev): -23.2071 -23.2071 -20.2554 -20.2553 -15.1630 -15.1606 -15.0044 -15.0017 -7.1844 -7.1531 -6.8174 -6.7571 -6.6283 -6.6195 -6.2522 -6.2215 -3.3880 -3.3665 -2.8644 -2.8406 -1.9590 -1.9540 1.1757 1.1810 1.4681 1.4717 2.3601 2.3665 2.4402 2.4466 3.2656 3.2678 3.6056 3.6127 9.9307 9.9328 11.2615 11.2804 11.5938 11.6064 12.6228 12.6240 k = 0.5000 0.0270-0.1179 ( 2646 PWs) bands (ev): -23.2068 -23.2068 -20.2539 -20.2538 -15.1637 -15.1609 -15.0078 -15.0048 -7.1844 -7.1484 -6.8237 -6.7549 -6.6306 -6.6206 -6.2634 -6.2283 -3.3910 -3.3679 -2.8409 -2.8152 -1.9604 -1.9547 1.1550 1.1608 1.4670 1.4709 2.3580 2.3643 2.4514 2.4583 3.2690 3.2715 3.6163 3.6243 9.9227 9.9251 11.2280 11.2476 11.6036 11.6162 12.6364 12.6378 k = 0.5000 0.0358-0.1275 ( 2650 PWs) bands (ev): -23.2066 -23.2066 -20.2522 -20.2521 -15.1644 -15.1613 -15.0117 -15.0083 -7.1842 -7.1437 -6.8304 -6.7530 -6.6331 -6.6219 -6.2756 -6.2359 -3.3928 -3.3684 -2.8155 -2.7883 -1.9619 -1.9555 1.1338 1.1398 1.4643 1.4685 2.3563 2.3626 2.4636 2.4709 3.2730 3.2758 3.6281 3.6369 9.9136 9.9161 11.1912 11.2115 11.6134 11.6260 12.6517 12.6532 k = 0.5000 0.0447-0.1372 ( 2644 PWs) bands (ev): -23.2063 -23.2063 -20.2503 -20.2503 -15.1652 -15.1617 -15.0159 -15.0122 -7.1841 -7.1390 -6.8374 -6.7515 -6.6358 -6.6234 -6.2885 -6.2444 -3.3931 -3.3677 -2.7887 -2.7602 -1.9635 -1.9564 1.1121 1.1184 1.4600 1.4644 2.3554 2.3615 2.4766 2.4844 3.2777 3.2807 3.6409 3.6504 9.9033 9.9061 11.1513 11.1721 11.6231 11.6356 12.6685 12.6702 k = 0.5000 0.0536-0.1468 ( 2636 PWs) bands (ev): -23.2059 -23.2059 -20.2483 -20.2482 -15.1660 -15.1622 -15.0205 -15.0163 -7.1841 -7.1344 -6.8447 -6.7504 -6.6386 -6.6252 -6.3022 -6.2537 -3.3918 -3.3656 -2.7608 -2.7312 -1.9653 -1.9574 1.0904 1.0969 1.4540 1.4586 2.3551 2.3612 2.4904 2.4986 3.2830 3.2863 3.6545 3.6647 9.8920 9.8949 11.1086 11.1298 11.6322 11.6445 12.6868 12.6886 k = 0.5000 0.0625-0.1565 ( 2636 PWs) bands (ev): -23.2056 -23.2056 -20.2461 -20.2460 -15.1669 -15.1628 -15.0253 -15.0208 -7.1843 -7.1301 -6.8522 -6.7499 -6.6416 -6.6272 -6.3166 -6.2637 -3.3889 -3.3619 -2.7320 -2.7015 -1.9671 -1.9585 1.0689 1.0756 1.4464 1.4512 2.3556 2.3616 2.5049 2.5135 3.2890 3.2926 3.6689 3.6797 9.8795 9.8826 11.0631 11.0847 11.6403 11.6526 12.7065 12.7084 k = 0.5000 0.0714-0.1661 ( 2642 PWs) bands (ev): -23.2052 -23.2052 -20.2438 -20.2437 -15.1678 -15.1633 -15.0304 -15.0256 -7.1848 -7.1263 -6.8600 -6.7499 -6.6447 -6.6294 -6.3314 -6.2742 -3.3840 -3.3566 -2.7026 -2.6714 -1.9691 -1.9598 1.0478 1.0546 1.4371 1.4422 2.3571 2.3629 2.5199 2.5289 3.2957 3.2996 3.6839 3.6954 9.8659 9.8691 11.0151 11.0370 11.6472 11.6593 12.7276 12.7295 k = 0.5000 0.0803-0.1757 ( 2648 PWs) bands (ev): -23.2048 -23.2048 -20.2413 -20.2412 -15.1687 -15.1639 -15.0358 -15.0306 -7.1857 -7.1230 -6.8679 -6.7506 -6.6480 -6.6318 -6.3466 -6.2853 -3.3773 -3.3494 -2.6729 -2.6411 -1.9712 -1.9611 1.0272 1.0342 1.4263 1.4316 2.3595 2.3652 2.5355 2.5447 3.3032 3.3073 3.6995 3.7115 9.8513 9.8545 10.9647 10.9869 11.6523 11.6644 12.7500 12.7520 k = 0.5000 0.0892-0.1854 ( 2646 PWs) bands (ev): -23.2044 -23.2044 -20.2387 -20.2386 -15.1696 -15.1645 -15.0414 -15.0359 -7.1871 -7.1206 -6.8759 -6.7520 -6.6512 -6.6345 -6.3621 -6.2968 -3.3686 -3.3403 -2.6430 -2.6107 -1.9733 -1.9625 1.0075 1.0146 1.4142 1.4197 2.3629 2.3685 2.5514 2.5610 3.3114 3.3157 3.7155 3.7280 9.8356 9.8389 10.9121 10.9346 11.6552 11.6673 12.7736 12.7757 k = 0.5000 0.0981-0.1950 ( 2648 PWs) bands (ev): -23.2040 -23.2040 -20.2359 -20.2358 -15.1706 -15.1651 -15.0471 -15.0413 -7.1890 -7.1192 -6.8838 -6.7541 -6.6544 -6.6374 -6.3777 -6.3087 -3.3579 -3.3293 -2.6131 -2.5804 -1.9755 -1.9640 0.9886 0.9958 1.4008 1.4066 2.3675 2.3729 2.5677 2.5775 3.3204 3.3250 3.7319 3.7448 9.8189 9.8222 10.8575 10.8802 11.6556 11.6676 12.7984 12.8005 k = 0.5000 0.1070-0.2047 ( 2640 PWs) bands (ev): -23.2036 -23.2036 -20.2331 -20.2329 -15.1715 -15.1658 -15.0530 -15.0468 -7.1915 -7.1190 -6.8915 -6.7570 -6.6577 -6.6404 -6.3932 -6.3209 -3.3452 -3.3163 -2.5834 -2.5503 -1.9779 -1.9656 0.9708 0.9781 1.3864 1.3924 2.3731 2.3785 2.5842 2.5941 3.3302 3.3349 3.7486 3.7619 9.8012 9.8045 10.8011 10.8240 11.6529 11.6649 12.8244 12.8265 k = 0.5000 0.1159-0.2143 ( 2642 PWs) bands (ev): -23.2031 -23.2031 -20.2301 -20.2299 -15.1725 -15.1664 -15.0590 -15.0526 -7.1949 -7.1202 -6.8990 -6.7607 -6.6609 -6.6437 -6.4086 -6.3333 -3.3305 -3.3014 -2.5539 -2.5206 -1.9802 -1.9673 0.9541 0.9615 1.3711 1.3773 2.3799 2.3852 2.6009 2.6109 3.3407 3.3456 3.7654 3.7791 9.7825 9.7859 10.7431 10.7661 11.6468 11.6587 12.8515 12.8536 k = 0.5000 0.1248-0.2240 ( 2644 PWs) bands (ev): -23.2027 -23.2027 -20.2270 -20.2268 -15.1734 -15.1670 -15.0651 -15.0583 -7.1990 -7.1230 -6.9059 -6.7652 -6.6641 -6.6472 -6.4238 -6.3459 -3.3138 -3.2846 -2.5249 -2.4914 -1.9827 -1.9690 0.9387 0.9462 1.3551 1.3615 2.3878 2.3930 2.6176 2.6277 3.3519 3.3571 3.7824 3.7964 9.7630 9.7663 10.6836 10.7067 11.6368 11.6488 12.8797 12.8818 k = 0.5000 0.1337-0.2336 ( 2644 PWs) bands (ev): -23.2022 -23.2022 -20.2238 -20.2237 -15.1744 -15.1677 -15.0713 -15.0642 -7.2040 -7.1277 -6.9123 -6.7704 -6.6674 -6.6508 -6.4387 -6.3587 -3.2952 -3.2658 -2.4965 -2.4628 -1.9852 -1.9709 0.9248 0.9323 1.3386 1.3452 2.3969 2.4020 2.6343 2.6445 3.3638 3.3692 3.7995 3.8138 9.7426 9.7458 10.6228 10.6460 11.6228 11.6348 12.9089 12.9110 k = 0.5000 0.1425-0.2432 ( 2640 PWs) bands (ev): -23.2017 -23.2017 -20.2206 -20.2204 -15.1753 -15.1683 -15.0775 -15.0701 -7.2100 -7.1342 -6.9180 -6.7763 -6.6706 -6.6546 -6.4531 -6.3716 -3.2747 -3.2452 -2.4686 -2.4350 -1.9878 -1.9727 0.9122 0.9198 1.3217 1.3284 2.4071 2.4121 2.6511 2.6613 3.3765 3.3820 3.8165 3.8311 9.7214 9.7246 10.5609 10.5842 11.6044 11.6165 12.9391 12.9411 k = 0.5000 0.1514-0.2529 ( 2650 PWs) bands (ev): -23.2012 -23.2012 -20.2173 -20.2171 -15.1762 -15.1689 -15.0836 -15.0760 -7.2170 -7.1426 -6.9232 -6.7829 -6.6740 -6.6586 -6.4672 -6.3846 -3.2523 -3.2228 -2.4415 -2.4078 -1.9904 -1.9747 0.9011 0.9088 1.3046 1.3114 2.4185 2.4234 2.6677 2.6779 3.3898 3.3954 3.8336 3.8484 9.6994 9.7026 10.4980 10.5213 11.5815 11.5935 12.9701 12.9721 k = 0.5000 0.1603-0.2625 ( 2650 PWs) bands (ev): -23.2008 -23.2008 -20.2139 -20.2137 -15.1770 -15.1695 -15.0898 -15.0819 -7.2250 -7.1529 -6.9277 -6.7899 -6.6775 -6.6626 -6.4807 -6.3977 -3.2282 -3.1987 -2.4152 -2.3816 -1.9931 -1.9767 0.8916 0.8992 1.2874 1.2943 2.4309 2.4358 2.6842 2.6944 3.4036 3.4095 3.8506 3.8656 9.6767 9.6798 10.4344 10.4578 11.5541 11.5660 13.0021 13.0039 k = 0.5000 0.1692-0.2722 ( 2652 PWs) bands (ev): -23.2003 -23.2003 -20.2105 -20.2103 -15.1779 -15.1700 -15.0959 -15.0877 -7.2341 -7.1649 -6.9317 -6.7973 -6.6811 -6.6667 -6.4937 -6.4108 -3.2025 -3.1729 -2.3898 -2.3562 -1.9958 -1.9787 0.8835 0.8912 1.2704 1.2774 2.4444 2.4492 2.7006 2.7107 3.4181 3.4240 3.8675 3.8827 9.6534 9.6564 10.3702 10.3935 11.5221 11.5340 13.0348 13.0365 k = 0.5000 0.1781-0.2818 ( 2652 PWs) bands (ev): -23.1998 -23.1998 -20.2071 -20.2069 -15.1787 -15.1706 -15.1018 -15.0934 -7.2442 -7.1784 -6.9354 -6.8050 -6.6849 -6.6710 -6.5063 -6.4239 -3.1752 -3.1456 -2.3652 -2.3317 -1.9985 -1.9808 0.8771 0.8848 1.2535 1.2606 2.4590 2.4638 2.7168 2.7268 3.4330 3.4391 3.8843 3.8997 9.6295 9.6323 10.3057 10.3289 11.4856 11.4975 13.0682 13.0698 k = 0.5000 0.1870-0.2915 ( 2648 PWs) bands (ev): -23.1993 -23.1993 -20.2036 -20.2034 -15.1794 -15.1711 -15.1077 -15.0990 -7.2554 -7.1934 -6.9388 -6.8128 -6.6889 -6.6753 -6.5184 -6.4370 -3.1465 -3.1169 -2.3416 -2.3082 -2.0012 -1.9829 0.8721 0.8798 1.2370 1.2441 2.4746 2.4793 2.7327 2.7426 3.4484 3.4546 3.9010 3.9165 9.6050 9.6077 10.2409 10.2640 11.4449 11.4567 13.1022 13.1037 k = 0.5000 0.1959-0.3011 ( 2650 PWs) bands (ev): -23.1988 -23.1988 -20.2001 -20.1999 -15.1802 -15.1716 -15.1134 -15.1045 -7.2676 -7.2095 -6.9422 -6.8206 -6.6930 -6.6796 -6.5302 -6.4500 -3.1164 -3.0869 -2.3189 -2.2857 -2.0039 -1.9850 0.8686 0.8763 1.2210 1.2280 2.4912 2.4959 2.7484 2.7581 3.4642 3.4704 3.9175 3.9331 9.5800 9.5826 10.1760 10.1989 11.4002 11.4118 13.1367 13.1381 k = 0.5000 0.2048-0.3107 ( 2650 PWs) bands (ev): -23.1983 -23.1983 -20.1966 -20.1965 -15.1809 -15.1720 -15.1190 -15.1099 -7.2808 -7.2266 -6.9456 -6.8283 -6.6974 -6.6841 -6.5416 -6.4631 -3.0851 -3.0557 -2.2972 -2.2641 -2.0066 -1.9871 0.8666 0.8742 1.2054 1.2125 2.5087 2.5133 2.7638 2.7734 3.4803 3.4866 3.9339 3.9496 9.5545 9.5570 10.1113 10.1340 11.3519 11.3633 13.1717 13.1729 k = 0.5000 0.2137-0.3204 ( 2648 PWs) bands (ev): -23.1978 -23.1978 -20.1932 -20.1930 -15.1815 -15.1725 -15.1244 -15.1151 -7.2949 -7.2445 -6.9492 -6.8359 -6.7018 -6.6886 -6.5527 -6.4760 -3.0528 -3.0235 -2.2765 -2.2436 -2.0092 -1.9892 0.8660 0.8735 1.1905 1.1975 2.5271 2.5317 2.7789 2.7883 3.4967 3.5030 3.9501 3.9658 9.5286 9.5310 10.0468 10.0693 11.3002 11.3115 13.2069 13.2079 k = 0.5000 0.2226-0.3300 ( 2646 PWs) bands (ev): -23.1974 -23.1974 -20.1898 -20.1896 -15.1821 -15.1729 -15.1296 -15.1201 -7.3098 -7.2629 -6.9530 -6.8433 -6.7064 -6.6932 -6.5637 -6.4889 -3.0196 -2.9904 -2.2568 -2.2241 -2.0118 -1.9913 0.8667 0.8741 1.1762 1.1832 2.5464 2.5509 2.7937 2.8028 3.5133 3.5196 3.9661 3.9818 9.5024 9.5046 9.9828 10.0049 11.2457 11.2568 13.2423 13.2432 k = 0.5000 0.2315-0.3397 ( 2650 PWs) bands (ev): -23.1969 -23.1969 -20.1864 -20.1862 -15.1827 -15.1733 -15.1345 -15.1249 -7.3254 -7.2818 -6.9570 -6.8504 -6.7112 -6.6979 -6.5745 -6.5017 -2.9857 -2.9566 -2.2380 -2.2055 -2.0144 -1.9933 0.8686 0.8759 1.1626 1.1695 2.5664 2.5709 2.8081 2.8170 3.5300 3.5364 3.9819 3.9976 9.4758 9.4778 9.9194 9.9412 11.1888 11.1995 13.2777 13.2785 k = 0.5000 0.2404-0.3493 ( 2648 PWs) bands (ev): -23.1965 -23.1965 -20.1830 -20.1828 -15.1833 -15.1737 -15.1392 -15.1295 -7.3417 -7.3010 -6.9613 -6.8573 -6.7160 -6.7026 -6.5851 -6.5143 -2.9512 -2.9222 -2.2202 -2.1879 -2.0168 -1.9953 0.8717 0.8789 1.1498 1.1566 2.5871 2.5917 2.8221 2.8308 3.5468 3.5532 3.9974 4.0132 9.4490 9.4508 9.8567 9.8782 11.1299 11.1403 13.3131 13.3138 k = 0.5000 0.2492-0.3590 ( 2650 PWs) bands (ev): -23.1960 -23.1960 -20.1797 -20.1795 -15.1838 -15.1742 -15.1437 -15.1338 -7.3584 -7.3203 -6.9658 -6.8640 -6.7208 -6.7073 -6.5957 -6.5268 -2.9162 -2.8875 -2.2034 -2.1712 -2.0191 -1.9972 0.8758 0.8828 1.1377 1.1444 2.6085 2.6130 2.8358 2.8442 3.5636 3.5700 4.0128 4.0285 9.4219 9.4236 9.7951 9.8160 11.0694 11.0795 13.3482 13.3489 k = 0.5000 0.2581-0.3686 ( 2652 PWs) bands (ev): -23.1956 -23.1956 -20.1765 -20.1763 -15.1843 -15.1746 -15.1478 -15.1380 -7.3754 -7.3396 -6.9705 -6.8703 -6.7257 -6.7120 -6.6063 -6.5392 -2.8811 -2.8525 -2.1874 -2.1555 -2.0213 -1.9991 0.8809 0.8877 1.1264 1.1329 2.6304 2.6349 2.8490 2.8571 3.5804 3.5867 4.0279 4.0435 9.3947 9.3962 9.7345 9.7550 11.0079 11.0177 13.3830 13.3836 k = 0.5000 0.2670-0.3782 ( 2650 PWs) bands (ev): -23.1952 -23.1952 -20.1733 -20.1731 -15.1847 -15.1750 -15.1517 -15.1418 -7.3927 -7.3589 -6.9753 -6.8766 -6.7306 -6.7167 -6.6168 -6.5513 -2.8458 -2.8175 -2.1724 -2.1406 -2.0234 -2.0008 0.8869 0.8935 1.1159 1.1222 2.6528 2.6573 2.8617 2.8696 3.5971 3.6033 4.0428 4.0582 9.3674 9.3687 9.6752 9.6951 10.9458 10.9552 13.4172 13.4179 k = 0.5000 0.2759-0.3879 ( 2652 PWs) bands (ev): -23.1948 -23.1948 -20.1702 -20.1700 -15.1852 -15.1755 -15.1553 -15.1455 -7.4101 -7.3781 -6.9802 -6.8826 -6.7355 -6.7213 -6.6273 -6.5633 -2.8107 -2.7827 -2.1583 -2.1266 -2.0253 -2.0024 0.8935 0.9000 1.1061 1.1123 2.6755 2.6800 2.8740 2.8816 3.6137 3.6198 4.0573 4.0726 9.3401 9.3412 9.6173 9.6366 10.8835 10.8926 13.4509 13.4517 k = 0.5000 0.2848-0.3975 ( 2648 PWs) bands (ev): -23.1944 -23.1944 -20.1672 -20.1670 -15.1856 -15.1761 -15.1585 -15.1489 -7.4273 -7.3969 -6.9851 -6.8886 -6.7403 -6.7259 -6.6376 -6.5751 -2.7759 -2.7482 -2.1451 -2.1135 -2.0269 -2.0038 0.9009 0.9071 1.0971 1.1030 2.6985 2.7030 2.8859 2.8931 3.6300 3.6360 4.0716 4.0867 9.3127 9.3138 9.5611 9.5797 10.8215 10.8302 13.4837 13.4846 k = 0.5000 0.2937-0.4072 ( 2648 PWs) bands (ev): -23.1941 -23.1941 -20.1643 -20.1642 -15.1860 -15.1768 -15.1613 -15.1520 -7.4444 -7.4155 -6.9899 -6.8946 -6.7449 -6.7303 -6.6478 -6.5867 -2.7416 -2.7143 -2.1327 -2.1012 -2.0284 -2.0051 0.9088 0.9147 1.0887 1.0944 2.7216 2.7261 2.8972 2.9041 3.6460 3.6519 4.0855 4.1004 9.2855 9.2864 9.5065 9.5244 10.7602 10.7685 13.5157 13.5166 k = 0.5000 0.3026-0.4168 ( 2650 PWs) bands (ev): -23.1937 -23.1937 -20.1615 -20.1614 -15.1863 -15.1776 -15.1638 -15.1549 -7.4612 -7.4336 -6.9945 -6.9005 -6.7495 -6.7347 -6.6578 -6.5981 -2.7079 -2.6811 -2.1212 -2.0897 -2.0296 -2.0062 0.9170 0.9227 1.0811 1.0866 2.7447 2.7492 2.9080 2.9146 3.6617 3.6674 4.0991 4.1136 9.2583 9.2593 9.4539 9.4710 10.7000 10.7079 13.5465 13.5476 k = 0.5000 0.3115-0.4265 ( 2652 PWs) bands (ev): -23.1934 -23.1934 -20.1589 -20.1587 -15.1867 -15.1785 -15.1658 -15.1575 -7.4776 -7.4513 -6.9990 -6.9065 -6.7538 -6.7388 -6.6676 -6.6093 -2.6750 -2.6487 -2.1105 -2.0790 -2.0305 -2.0071 0.9256 0.9310 1.0741 1.0793 2.7677 2.7722 2.9182 2.9245 3.6771 3.6826 4.1123 4.1264 9.2315 9.2325 9.4034 9.4195 10.6413 10.6488 13.5762 13.5773 k = 0.5000 0.3204-0.4361 ( 2644 PWs) bands (ev): -23.1931 -23.1931 -20.1563 -20.1562 -15.1870 -15.1796 -15.1674 -15.1599 -7.4934 -7.4683 -7.0031 -6.9126 -6.7578 -6.7428 -6.6771 -6.6203 -2.6432 -2.6175 -2.1006 -2.0691 -2.0311 -2.0078 0.9344 0.9395 1.0678 1.0727 2.7905 2.7948 2.9279 2.9339 3.6920 3.6973 4.1250 4.1388 9.2049 9.2062 9.3551 9.3703 10.5845 10.5915 13.6045 13.6057 k = 0.5000 0.3293-0.4457 ( 2648 PWs) bands (ev): -23.1928 -23.1928 -20.1539 -20.1538 -15.1874 -15.1808 -15.1687 -15.1621 -7.5085 -7.4848 -7.0070 -6.9188 -6.7615 -6.7467 -6.6862 -6.6311 -2.6125 -2.5875 -2.0915 -2.0599 -2.0314 -2.0083 0.9433 0.9480 1.0620 1.0666 2.8128 2.8171 2.9371 2.9427 3.7063 3.7114 4.1373 4.1505 9.1788 9.1803 9.3091 9.3232 10.5298 10.5364 13.6312 13.6325 k = 0.5000 0.3382-0.4554 ( 2648 PWs) bands (ev): -23.1925 -23.1925 -20.1516 -20.1515 -15.1877 -15.1821 -15.1697 -15.1641 -7.5230 -7.5006 -7.0104 -6.9250 -6.7649 -6.7503 -6.6948 -6.6417 -2.5832 -2.5590 -2.0831 -2.0515 -2.0312 -2.0085 0.9522 0.9566 1.0568 1.0611 2.8345 2.8387 2.9457 2.9509 3.7202 3.7250 4.1490 4.1617 9.1533 9.1551 9.2657 9.2787 10.4776 10.4837 13.6562 13.6576 k = 0.5000 0.3471-0.4650 ( 2646 PWs) bands (ev): -23.1923 -23.1923 -20.1495 -20.1494 -15.1880 -15.1833 -15.1705 -15.1658 -7.5366 -7.5156 -7.0134 -6.9314 -6.7679 -6.7536 -6.7031 -6.6520 -2.5554 -2.5321 -2.0756 -2.0441 -2.0306 -2.0085 0.9610 0.9650 1.0522 1.0562 2.8556 2.8596 2.9537 2.9585 3.7334 3.7379 4.1602 4.1723 9.1284 9.1306 9.2249 9.2367 10.4281 10.4339 13.6795 13.6809 k = 0.5000 0.3559-0.4747 ( 2646 PWs) bands (ev): -23.1920 -23.1920 -20.1475 -20.1474 -15.1883 -15.1845 -15.1711 -15.1673 -7.5494 -7.5297 -7.0160 -6.9379 -6.7704 -6.7567 -6.7108 -6.6620 -2.5292 -2.5069 -2.0687 -2.0378 -2.0291 -2.0083 0.9695 0.9732 1.0480 1.0517 2.8757 2.8797 2.9611 2.9655 3.7459 3.7502 4.1707 4.1822 9.1044 9.1070 9.1870 9.1975 10.3817 10.3870 13.7008 13.7022 k = 0.5000 0.3648-0.4843 ( 2642 PWs) bands (ev): -23.1918 -23.1918 -20.1456 -20.1455 -15.1886 -15.1856 -15.1716 -15.1686 -7.5612 -7.5430 -7.0180 -6.9444 -6.7724 -6.7596 -6.7179 -6.6718 -2.5047 -2.4836 -2.0626 -2.0336 -2.0260 -2.0078 0.9777 0.9810 1.0444 1.0477 2.8949 2.8986 2.9679 2.9720 3.7577 3.7617 4.1806 4.1914 9.0813 9.0844 9.1522 9.1612 10.3385 10.3433 13.7201 13.7215 k = 0.5000 0.3737-0.4940 ( 2650 PWs) bands (ev): -23.1916 -23.1916 -20.1439 -20.1438 -15.1889 -15.1866 -15.1720 -15.1698 -7.5720 -7.5554 -7.0196 -6.9511 -6.7739 -6.7621 -6.7245 -6.6813 -2.4822 -2.4623 -2.0571 -2.0311 -2.0216 -2.0071 0.9854 0.9884 1.0412 1.0442 2.9128 2.9163 2.9742 2.9779 3.7687 3.7724 4.1899 4.1999 9.0593 9.0629 9.1204 9.1279 10.2987 10.3031 13.7373 13.7387 k = 0.5000 0.3826-0.5036 ( 2650 PWs) bands (ev): -23.1915 -23.1915 -20.1424 -20.1423 -15.1892 -15.1875 -15.1724 -15.1707 -7.5818 -7.5667 -7.0206 -6.9576 -6.7748 -6.7644 -6.7305 -6.6904 -2.4615 -2.4432 -2.0523 -2.0294 -2.0170 -2.0062 0.9926 0.9952 1.0385 1.0411 2.9294 2.9327 2.9798 2.9831 3.7788 3.7822 4.1983 4.2075 9.0385 9.0426 9.0919 9.0978 10.2625 10.2665 13.7524 13.7538 k = 0.5748 0.4512 0.3406 ( 2650 PWs) bands (ev): -23.1915 -23.1915 -20.1424 -20.1423 -15.1892 -15.1875 -15.1724 -15.1707 -7.5818 -7.5667 -7.0206 -6.9576 -6.7748 -6.7644 -6.7305 -6.6904 -2.4615 -2.4432 -2.0523 -2.0294 -2.0170 -2.0062 0.9926 0.9952 1.0385 1.0411 2.9294 2.9327 2.9798 2.9831 3.7788 3.7822 4.1983 4.2075 9.0385 9.0426 9.0919 9.0978 10.2625 10.2665 13.7524 13.7538 k = 0.5665 0.4519 0.3497 ( 2648 PWs) bands (ev): -23.1913 -23.1913 -20.1411 -20.1410 -15.1895 -15.1882 -15.1727 -15.1715 -7.5900 -7.5764 -7.0210 -6.9638 -6.7753 -6.7662 -6.7356 -6.6986 -2.4440 -2.4272 -2.0482 -2.0281 -2.0130 -2.0052 0.9987 1.0010 1.0364 1.0387 2.9437 2.9466 2.9847 2.9876 3.7875 3.7905 4.2056 4.2139 9.0203 9.0248 9.0682 9.0727 10.2320 10.2355 13.7646 13.7660 k = 0.5582 0.4526 0.3587 ( 2654 PWs) bands (ev): -23.1912 -23.1912 -20.1400 -20.1399 -15.1897 -15.1888 -15.1729 -15.1721 -7.5972 -7.5852 -7.0209 -6.9698 -6.7753 -6.7677 -6.7401 -6.7064 -2.4283 -2.4133 -2.0445 -2.0269 -2.0094 -2.0041 1.0042 1.0061 1.0348 1.0367 2.9565 2.9591 2.9890 2.9915 3.7953 3.7980 4.2121 4.2195 9.0036 9.0084 9.0474 9.0506 10.2049 10.2080 13.7751 13.7763 k = 0.5499 0.4534 0.3678 ( 2654 PWs) bands (ev): -23.1911 -23.1911 -20.1390 -20.1389 -15.1899 -15.1893 -15.1732 -15.1727 -7.6034 -7.5930 -7.0202 -6.9758 -6.7748 -6.7690 -6.7439 -6.7138 -2.4145 -2.4013 -2.0411 -2.0260 -2.0063 -2.0030 1.0089 1.0103 1.0337 1.0351 2.9677 2.9700 2.9929 2.9950 3.8023 3.8046 4.2179 4.2244 8.9886 8.9934 9.0296 9.0316 10.1813 10.1839 13.7839 13.7850 k = 0.5416 0.4541 0.3768 ( 2648 PWs) bands (ev): -23.1910 -23.1910 -20.1381 -20.1381 -15.1901 -15.1897 -15.1734 -15.1731 -7.6085 -7.5998 -7.0191 -6.9815 -6.7741 -6.7699 -6.7470 -6.7207 -2.4026 -2.3914 -2.0380 -2.0253 -2.0037 -2.0018 1.0127 1.0137 1.0331 1.0341 2.9773 2.9791 2.9965 2.9981 3.8083 3.8102 4.2230 4.2284 8.9755 8.9800 9.0146 9.0158 10.1612 10.1634 13.7910 13.7920 k = 0.5333 0.4548 0.3859 ( 2648 PWs) bands (ev): -23.1909 -23.1909 -20.1374 -20.1374 -15.1903 -15.1901 -15.1736 -15.1734 -7.6125 -7.6055 -7.0174 -6.9870 -6.7731 -6.7705 -6.7493 -6.7272 -2.3927 -2.3835 -2.0353 -2.0250 -2.0017 -2.0007 1.0155 1.0161 1.0330 1.0336 2.9850 2.9863 2.9997 3.0008 3.8132 3.8148 4.2272 4.2316 8.9645 8.9685 9.0025 9.0031 10.1448 10.1465 13.7967 13.7975 k = 0.5249 0.4556 0.3950 ( 2646 PWs) bands (ev): -23.1908 -23.1908 -20.1369 -20.1368 -15.1905 -15.1903 -15.1737 -15.1736 -7.6155 -7.6102 -7.0152 -6.9922 -6.7722 -6.7709 -6.7505 -6.7331 -2.3847 -2.3777 -2.0328 -2.0250 -2.0001 -1.9997 1.0173 1.0177 1.0334 1.0336 2.9907 2.9914 3.0027 3.0033 3.8172 3.8184 4.2307 4.2340 8.9559 8.9592 8.9931 8.9933 10.1320 10.1333 13.8009 13.8015 k = 0.5166 0.4563 0.4040 ( 2650 PWs) bands (ev): -23.1908 -23.1908 -20.1365 -20.1365 -15.1906 -15.1905 -15.1738 -15.1738 -7.6174 -7.6138 -7.0125 -6.9970 -6.7715 -6.7710 -6.7505 -6.7384 -2.3786 -2.3739 -2.0306 -2.0254 -1.9990 -1.9989 1.0184 1.0186 1.0338 1.0339 2.9945 2.9948 3.0053 3.0055 3.8201 3.8209 4.2333 4.2356 8.9499 8.9521 8.9864 8.9865 10.1229 10.1238 13.8039 13.8043 k = 0.5083 0.4570 0.4131 ( 2648 PWs) bands (ev): -23.1908 -23.1908 -20.1362 -20.1362 -15.1906 -15.1906 -15.1739 -15.1739 -7.6181 -7.6164 -7.0093 -7.0015 -6.7711 -6.7710 -6.7492 -6.7429 -2.3745 -2.3721 -2.0288 -2.0262 -1.9984 -1.9984 1.0189 1.0190 1.0342 1.0343 2.9965 2.9966 3.0070 3.0070 3.8219 3.8223 4.2352 4.2363 8.9464 8.9476 8.9824 8.9824 10.1175 10.1180 13.8057 13.8059 k = 0.5000 0.4578 0.4221 ( 2644 PWs) bands (ev): -23.1907 -23.1907 -20.1362 -20.1362 -15.1906 -15.1906 -15.1739 -15.1739 -7.6178 -7.6178 -7.0056 -7.0056 -6.7710 -6.7710 -6.7466 -6.7466 -2.3723 -2.3723 -2.0273 -2.0273 -1.9982 -1.9982 1.0191 1.0191 1.0344 1.0344 2.9972 2.9972 3.0076 3.0076 3.8227 3.8227 4.2361 4.2361 8.9457 8.9457 8.9810 8.9810 10.1159 10.1159 13.8064 13.8064 k = 0.5000 0.4578 0.4221 ( 2644 PWs) bands (ev): -23.1907 -23.1907 -20.1362 -20.1362 -15.1906 -15.1906 -15.1739 -15.1739 -7.6178 -7.6178 -7.0056 -7.0056 -6.7710 -6.7710 -6.7466 -6.7466 -2.3723 -2.3723 -2.0273 -2.0273 -1.9982 -1.9982 1.0191 1.0191 1.0344 1.0344 2.9972 2.9972 3.0076 3.0076 3.8227 3.8227 4.2361 4.2361 8.9457 8.9457 8.9810 8.9810 10.1159 10.1159 13.8064 13.8064 k = 0.4918 0.4503 0.4152 ( 2644 PWs) bands (ev): -23.1908 -23.1908 -20.1363 -20.1363 -15.1905 -15.1905 -15.1738 -15.1738 -7.6176 -7.6176 -7.0053 -7.0053 -6.7709 -6.7709 -6.7461 -6.7461 -2.3728 -2.3728 -2.0280 -2.0280 -1.9989 -1.9989 1.0194 1.0194 1.0347 1.0347 2.9967 2.9967 3.0071 3.0071 3.8224 3.8224 4.2349 4.2349 8.9473 8.9473 8.9826 8.9828 10.1166 10.1166 13.8071 13.8071 k = 0.4836 0.4428 0.4083 ( 2644 PWs) bands (ev): -23.1908 -23.1908 -20.1366 -20.1366 -15.1902 -15.1902 -15.1735 -15.1735 -7.6168 -7.6168 -7.0045 -7.0045 -6.7705 -6.7705 -6.7446 -6.7446 -2.3742 -2.3742 -2.0301 -2.0301 -2.0010 -2.0010 1.0203 1.0203 1.0355 1.0357 2.9952 2.9952 3.0056 3.0057 3.8217 3.8217 4.2312 4.2312 8.9523 8.9523 8.9874 8.9879 10.1187 10.1187 13.8090 13.8090 k = 0.4754 0.4353 0.4014 ( 2656 PWs) bands (ev): -23.1909 -23.1909 -20.1373 -20.1373 -15.1896 -15.1896 -15.1729 -15.1729 -7.6155 -7.6155 -7.0032 -7.0032 -6.7700 -6.7700 -6.7421 -6.7421 -2.3766 -2.3766 -2.0335 -2.0335 -2.0045 -2.0044 1.0219 1.0219 1.0370 1.0372 2.9928 2.9928 3.0032 3.0034 3.8204 3.8204 4.2251 4.2251 8.9605 8.9605 8.9955 8.9963 10.1223 10.1223 13.8121 13.8121 k = 0.4672 0.4277 0.3944 ( 2644 PWs) bands (ev): -23.1911 -23.1911 -20.1381 -20.1381 -15.1888 -15.1888 -15.1721 -15.1721 -7.6137 -7.6137 -7.0012 -7.0012 -6.7692 -6.7692 -6.7385 -6.7385 -2.3800 -2.3800 -2.0384 -2.0384 -2.0094 -2.0092 1.0240 1.0240 1.0391 1.0393 2.9895 2.9895 2.9999 3.0001 3.8186 3.8186 4.2166 4.2166 8.9720 8.9720 9.0070 9.0079 10.1272 10.1272 13.8162 13.8162 k = 0.4590 0.4202 0.3875 ( 2638 PWs) bands (ev): -23.1912 -23.1912 -20.1392 -20.1392 -15.1878 -15.1878 -15.1711 -15.1711 -7.6113 -7.6113 -6.9989 -6.9989 -6.7681 -6.7681 -6.7340 -6.7340 -2.3843 -2.3843 -2.0445 -2.0445 -2.0156 -2.0154 1.0268 1.0268 1.0417 1.0421 2.9853 2.9853 2.9956 2.9960 3.8163 3.8163 4.2058 4.2058 8.9867 8.9867 9.0216 9.0228 10.1335 10.1335 13.8209 13.8209 k = 0.4508 0.4127 0.3806 ( 2629 PWs) bands (ev): -23.1914 -23.1914 -20.1405 -20.1405 -15.1866 -15.1866 -15.1699 -15.1699 -7.6084 -7.6084 -6.9960 -6.9960 -6.7669 -6.7669 -6.7286 -6.7286 -2.3895 -2.3895 -2.0521 -2.0521 -2.0231 -2.0229 1.0302 1.0302 1.0450 1.0454 2.9802 2.9802 2.9905 2.9909 3.8135 3.8135 4.1927 4.1927 9.0045 9.0045 9.0394 9.0409 10.1411 10.1411 13.8258 13.8258 k = 0.4426 0.4052 0.3737 ( 2629 PWs) bands (ev): -23.1917 -23.1917 -20.1421 -20.1421 -15.1852 -15.1852 -15.1685 -15.1685 -7.6048 -7.6048 -6.9928 -6.9928 -6.7654 -6.7654 -6.7222 -6.7222 -2.3956 -2.3956 -2.0609 -2.0609 -2.0320 -2.0318 1.0343 1.0343 1.0489 1.0493 2.9742 2.9742 2.9846 2.9851 3.8102 3.8102 4.1774 4.1774 9.0255 9.0255 9.0603 9.0620 10.1500 10.1500 13.8304 13.8304 k = 0.4344 0.3977 0.3668 ( 2635 PWs) bands (ev): -23.1920 -23.1920 -20.1439 -20.1439 -15.1835 -15.1835 -15.1668 -15.1668 -7.6006 -7.6006 -6.9893 -6.9893 -6.7637 -6.7637 -6.7150 -6.7150 -2.4026 -2.4026 -2.0710 -2.0710 -2.0422 -2.0419 1.0389 1.0389 1.0533 1.0539 2.9675 2.9675 2.9778 2.9783 3.8064 3.8064 4.1602 4.1602 9.0495 9.0495 9.0843 9.0862 10.1602 10.1602 13.8339 13.8339 k = 0.4262 0.3902 0.3598 ( 2623 PWs) bands (ev): -23.1923 -23.1923 -20.1459 -20.1459 -15.1817 -15.1817 -15.1650 -15.1649 -7.5957 -7.5957 -6.9854 -6.9854 -6.7618 -6.7618 -6.7068 -6.7068 -2.4105 -2.4105 -2.0824 -2.0824 -2.0536 -2.0533 1.0442 1.0442 1.0584 1.0590 2.9599 2.9599 2.9703 2.9709 3.8022 3.8022 4.1409 4.1409 9.0765 9.0765 9.1113 9.1134 10.1715 10.1715 13.8356 13.8356 k = 0.4180 0.3827 0.3529 ( 2623 PWs) bands (ev): -23.1927 -23.1927 -20.1481 -20.1481 -15.1796 -15.1796 -15.1629 -15.1629 -7.5900 -7.5900 -6.9813 -6.9813 -6.7597 -6.7597 -6.6980 -6.6980 -2.4191 -2.4191 -2.0950 -2.0950 -2.0663 -2.0659 1.0500 1.0500 1.0641 1.0647 2.9517 2.9517 2.9620 2.9627 3.7975 3.7975 4.1199 4.1199 9.1063 9.1063 9.1411 9.1435 10.1841 10.1841 13.8344 13.8344 k = 0.4098 0.3752 0.3460 ( 2623 PWs) bands (ev): -23.1931 -23.1931 -20.1505 -20.1505 -15.1774 -15.1774 -15.1606 -15.1606 -7.5836 -7.5836 -6.9769 -6.9769 -6.7574 -6.7574 -6.6883 -6.6883 -2.4286 -2.4286 -2.1088 -2.1088 -2.0801 -2.0797 1.0565 1.0565 1.0703 1.0710 2.9427 2.9427 2.9531 2.9539 3.7924 3.7924 4.0972 4.0972 9.1389 9.1389 9.1737 9.1763 10.1977 10.1977 13.8292 13.8292 k = 0.4016 0.3677 0.3391 ( 2635 PWs) bands (ev): -23.1936 -23.1936 -20.1531 -20.1531 -15.1749 -15.1749 -15.1582 -15.1582 -7.5763 -7.5763 -6.9724 -6.9724 -6.7550 -6.7550 -6.6781 -6.6781 -2.4388 -2.4388 -2.1238 -2.1238 -2.0951 -2.0947 1.0636 1.0636 1.0772 1.0779 2.9332 2.9332 2.9436 2.9444 3.7868 3.7868 4.0730 4.0730 9.1741 9.1741 9.2090 9.2118 10.2122 10.2122 13.8188 13.8188 k = 0.3934 0.3602 0.3322 ( 2636 PWs) bands (ev): -23.1941 -23.1941 -20.1559 -20.1559 -15.1723 -15.1723 -15.1556 -15.1556 -7.5682 -7.5682 -6.9678 -6.9678 -6.7524 -6.7524 -6.6672 -6.6672 -2.4498 -2.4498 -2.1398 -2.1398 -2.1112 -2.1108 1.0713 1.0713 1.0846 1.0854 2.9230 2.9230 2.9335 2.9344 3.7808 3.7808 4.0475 4.0475 9.2120 9.2120 9.2469 9.2499 10.2278 10.2278 13.8021 13.8021 k = 0.3852 0.3527 0.3252 ( 2633 PWs) bands (ev): -23.1946 -23.1946 -20.1589 -20.1589 -15.1695 -15.1695 -15.1527 -15.1527 -7.5592 -7.5592 -6.9630 -6.9630 -6.7496 -6.7496 -6.6558 -6.6558 -2.4614 -2.4614 -2.1569 -2.1569 -2.1284 -2.1279 1.0796 1.0796 1.0926 1.0935 2.9124 2.9124 2.9230 2.9238 3.7745 3.7745 4.0207 4.0207 9.2523 9.2523 9.2873 9.2905 10.2442 10.2442 13.7784 13.7784 k = 0.3770 0.3452 0.3183 ( 2621 PWs) bands (ev): -23.1951 -23.1951 -20.1620 -20.1620 -15.1665 -15.1665 -15.1497 -15.1497 -7.5494 -7.5494 -6.9581 -6.9581 -6.7467 -6.7467 -6.6440 -6.6440 -2.4736 -2.4736 -2.1750 -2.1750 -2.1465 -2.1461 1.0885 1.0885 1.1013 1.1022 2.9013 2.9013 2.9119 2.9129 3.7678 3.7678 3.9929 3.9929 9.2950 9.2950 9.3300 9.3334 10.2613 10.2613 13.7473 13.7473 k = 0.3689 0.3377 0.3114 ( 2633 PWs) bands (ev): -23.1957 -23.1957 -20.1654 -20.1654 -15.1633 -15.1633 -15.1466 -15.1466 -7.5385 -7.5385 -6.9531 -6.9531 -6.7436 -6.7436 -6.6318 -6.6318 -2.4865 -2.4865 -2.1941 -2.1941 -2.1657 -2.1652 1.0979 1.0979 1.1104 1.1114 2.8898 2.8898 2.9005 2.9015 3.7606 3.7606 3.9642 3.9642 9.3398 9.3398 9.3749 9.3785 10.2790 10.2790 13.7088 13.7088 k = 0.3607 0.3302 0.3045 ( 2627 PWs) bands (ev): -23.1964 -23.1964 -20.1688 -20.1688 -15.1600 -15.1600 -15.1433 -15.1432 -7.5268 -7.5268 -6.9481 -6.9481 -6.7404 -6.7404 -6.6194 -6.6194 -2.5000 -2.5000 -2.2141 -2.2141 -2.1857 -2.1852 1.1080 1.1080 1.1202 1.1212 2.8780 2.8780 2.8887 2.8897 3.7532 3.7532 3.9348 3.9348 9.3867 9.3867 9.4220 9.4257 10.2973 10.2973 13.6636 13.6636 k = 0.3525 0.3227 0.2976 ( 2627 PWs) bands (ev): -23.1970 -23.1970 -20.1724 -20.1724 -15.1565 -15.1565 -15.1398 -15.1398 -7.5141 -7.5141 -6.9430 -6.9430 -6.7371 -6.7371 -6.6068 -6.6068 -2.5140 -2.5140 -2.2349 -2.2349 -2.2066 -2.2061 1.1186 1.1186 1.1305 1.1315 2.8658 2.8658 2.8767 2.8777 3.7455 3.7455 3.9049 3.9049 9.4356 9.4356 9.4710 9.4749 10.3160 10.3160 13.6124 13.6124 k = 0.3443 0.3152 0.2906 ( 2630 PWs) bands (ev): -23.1977 -23.1977 -20.1761 -20.1761 -15.1529 -15.1529 -15.1361 -15.1361 -7.5004 -7.5004 -6.9379 -6.9379 -6.7336 -6.7336 -6.5942 -6.5942 -2.5286 -2.5286 -2.2565 -2.2565 -2.2283 -2.2278 1.1297 1.1297 1.1414 1.1424 2.8534 2.8534 2.8644 2.8655 3.7375 3.7375 3.8745 3.8745 9.4863 9.4863 9.5218 9.5259 10.3351 10.3351 13.5560 13.5560 k = 0.3361 0.3077 0.2837 ( 2630 PWs) bands (ev): -23.1984 -23.1984 -20.1800 -20.1800 -15.1491 -15.1491 -15.1324 -15.1324 -7.4858 -7.4858 -6.9328 -6.9328 -6.7301 -6.7301 -6.5815 -6.5815 -2.5436 -2.5436 -2.2788 -2.2788 -2.2507 -2.2502 1.1414 1.1414 1.1528 1.1539 2.8409 2.8409 2.8519 2.8530 3.7292 3.7292 3.8438 3.8438 9.5387 9.5387 9.5743 9.5785 10.3542 10.3542 13.4955 13.4955 k = 0.3279 0.3002 0.2768 ( 2639 PWs) bands (ev): -23.1992 -23.1992 -20.1839 -20.1839 -15.1452 -15.1452 -15.1285 -15.1285 -7.4702 -7.4702 -6.9277 -6.9277 -6.7265 -6.7265 -6.5690 -6.5690 -2.5591 -2.5591 -2.3018 -2.3018 -2.2738 -2.2732 1.1537 1.1537 1.1647 1.1658 2.8282 2.8282 2.8393 2.8405 3.7206 3.7206 3.8131 3.8131 9.5926 9.5926 9.6283 9.6327 10.3734 10.3734 13.4315 13.4315 k = 0.3197 0.2927 0.2699 ( 2651 PWs) bands (ev): -23.2000 -23.2000 -20.1880 -20.1880 -15.1412 -15.1412 -15.1245 -15.1245 -7.4536 -7.4536 -6.9225 -6.9225 -6.7229 -6.7229 -6.5565 -6.5565 -2.5750 -2.5750 -2.3253 -2.3253 -2.2975 -2.2969 1.1664 1.1664 1.1772 1.1783 2.8153 2.8153 2.8266 2.8278 3.7118 3.7118 3.7824 3.7824 9.6479 9.6479 9.6838 9.6883 10.3925 10.3925 13.3649 13.3649 k = 0.3115 0.2852 0.2630 ( 2657 PWs) bands (ev): -23.2008 -23.2008 -20.1921 -20.1921 -15.1371 -15.1371 -15.1204 -15.1203 -7.4362 -7.4362 -6.9173 -6.9173 -6.7191 -6.7191 -6.5443 -6.5443 -2.5913 -2.5913 -2.3494 -2.3494 -2.3217 -2.3211 1.1797 1.1797 1.1901 1.1912 2.8025 2.8025 2.8139 2.8151 3.7029 3.7029 3.7519 3.7519 9.7044 9.7044 9.7405 9.7452 10.4114 10.4114 13.2963 13.2963 k = 0.3033 0.2777 0.2560 ( 2657 PWs) bands (ev): -23.2016 -23.2016 -20.1963 -20.1963 -15.1329 -15.1329 -15.1161 -15.1161 -7.4179 -7.4179 -6.9121 -6.9121 -6.7154 -6.7153 -6.5324 -6.5324 -2.6080 -2.6080 -2.3740 -2.3740 -2.3464 -2.3458 1.1934 1.1934 1.2035 1.2047 2.7897 2.7897 2.8012 2.8024 3.6937 3.6937 3.7217 3.7217 9.7620 9.7620 9.7983 9.8031 10.4299 10.4299 13.2262 13.2262 k = 0.2951 0.2702 0.2491 ( 2648 PWs) bands (ev): -23.2024 -23.2024 -20.2005 -20.2005 -15.1286 -15.1286 -15.1118 -15.1118 -7.3986 -7.3986 -6.9069 -6.9069 -6.7115 -6.7115 -6.5207 -6.5207 -2.6250 -2.6250 -2.3989 -2.3989 -2.3715 -2.3709 1.2076 1.2076 1.2174 1.2185 2.7769 2.7769 2.7885 2.7897 3.6839 3.6839 3.6924 3.6924 9.8207 9.8207 9.8572 9.8621 10.4478 10.4478 13.1553 13.1553 k = 0.2869 0.2627 0.2422 ( 2648 PWs) bands (ev): -23.2033 -23.2033 -20.2048 -20.2048 -15.1242 -15.1242 -15.1075 -15.1074 -7.3787 -7.3787 -6.9017 -6.9017 -6.7077 -6.7077 -6.5095 -6.5095 -2.6424 -2.6424 -2.4241 -2.4241 -2.3969 -2.3963 1.2223 1.2223 1.2317 1.2329 2.7641 2.7641 2.7759 2.7772 3.6621 3.6621 3.6756 3.6756 9.8800 9.8800 9.9168 9.9218 10.4651 10.4651 13.0840 13.0840 k = 0.2787 0.2551 0.2353 ( 2651 PWs) bands (ev): -23.2042 -23.2042 -20.2091 -20.2091 -15.1197 -15.1197 -15.1030 -15.1030 -7.3579 -7.3579 -6.8964 -6.8964 -6.7039 -6.7038 -6.4986 -6.4986 -2.6601 -2.6601 -2.4496 -2.4496 -2.4226 -2.4220 1.2373 1.2373 1.2465 1.2476 2.7515 2.7515 2.7634 2.7647 3.6337 3.6337 3.6659 3.6659 9.9401 9.9401 9.9770 9.9821 10.4815 10.4815 13.0126 13.0126 k = 0.2705 0.2476 0.2284 ( 2651 PWs) bands (ev): -23.2051 -23.2051 -20.2134 -20.2134 -15.1152 -15.1152 -15.0985 -15.0985 -7.3365 -7.3365 -6.8911 -6.8911 -6.7000 -6.7000 -6.4882 -6.4882 -2.6780 -2.6780 -2.4753 -2.4753 -2.4485 -2.4479 1.2527 1.2527 1.2616 1.2627 2.7390 2.7390 2.7510 2.7524 3.6058 3.6058 3.6563 3.6563 10.0006 10.0006 10.0378 10.0430 10.4970 10.4970 12.9416 12.9416 k = 0.2623 0.2401 0.2214 ( 2651 PWs) bands (ev): -23.2060 -23.2060 -20.2177 -20.2177 -15.1107 -15.1107 -15.0939 -15.0939 -7.3145 -7.3145 -6.8858 -6.8858 -6.6962 -6.6962 -6.4783 -6.4783 -2.6963 -2.6963 -2.5011 -2.5011 -2.4745 -2.4739 1.2685 1.2685 1.2770 1.2782 2.7267 2.7267 2.7389 2.7402 3.5788 3.5788 3.6466 3.6466 10.0614 10.0614 10.0990 10.1042 10.5115 10.5115 12.8713 12.8713 k = 0.2541 0.2326 0.2145 ( 2651 PWs) bands (ev): -23.2069 -23.2069 -20.2220 -20.2220 -15.1061 -15.1061 -15.0894 -15.0893 -7.2919 -7.2919 -6.8804 -6.8804 -6.6924 -6.6923 -6.4688 -6.4688 -2.7148 -2.7148 -2.5270 -2.5270 -2.5005 -2.4999 1.2845 1.2845 1.2928 1.2939 2.7146 2.7146 2.7269 2.7282 3.5527 3.5527 3.6370 3.6370 10.1225 10.1225 10.1603 10.1656 10.5247 10.5247 12.8019 12.8019 k = 0.2459 0.2251 0.2076 ( 2651 PWs) bands (ev): -23.2079 -23.2079 -20.2263 -20.2263 -15.1015 -15.1015 -15.0848 -15.0847 -7.2689 -7.2689 -6.8749 -6.8749 -6.6886 -6.6886 -6.4597 -6.4597 -2.7336 -2.7336 -2.5528 -2.5528 -2.5266 -2.5260 1.3009 1.3009 1.3089 1.3100 2.7027 2.7027 2.7151 2.7165 3.5275 3.5275 3.6274 3.6274 10.1835 10.1835 10.2217 10.2271 10.5367 10.5367 12.7338 12.7338 k = 0.2377 0.2176 0.2007 ( 2657 PWs) bands (ev): -23.2088 -23.2088 -20.2306 -20.2306 -15.0969 -15.0969 -15.0802 -15.0801 -7.2456 -7.2456 -6.8693 -6.8693 -6.6849 -6.6848 -6.4511 -6.4511 -2.7526 -2.7526 -2.5785 -2.5785 -2.5525 -2.5519 1.3175 1.3175 1.3252 1.3263 2.6911 2.6911 2.7036 2.7050 3.5033 3.5033 3.6178 3.6178 10.2443 10.2443 10.2830 10.2884 10.5473 10.5473 12.6672 12.6672 k = 0.2295 0.2101 0.1938 ( 2663 PWs) bands (ev): -23.2098 -23.2098 -20.2348 -20.2348 -15.0923 -15.0923 -15.0756 -15.0755 -7.2221 -7.2221 -6.8636 -6.8636 -6.6812 -6.6812 -6.4430 -6.4430 -2.7718 -2.7718 -2.6040 -2.6040 -2.5784 -2.5778 1.3343 1.3343 1.3418 1.3428 2.6796 2.6796 2.6924 2.6937 3.4802 3.4802 3.6083 3.6083 10.3048 10.3048 10.3441 10.3495 10.5566 10.5566 12.6023 12.6023 k = 0.2213 0.2026 0.1868 ( 2663 PWs) bands (ev): -23.2107 -23.2107 -20.2390 -20.2390 -15.0877 -15.0877 -15.0710 -15.0710 -7.1986 -7.1986 -6.8578 -6.8578 -6.6776 -6.6776 -6.4352 -6.4352 -2.7913 -2.7913 -2.6294 -2.6294 -2.6039 -2.6034 1.3513 1.3513 1.3585 1.3595 2.6685 2.6685 2.6814 2.6827 3.4583 3.4583 3.5989 3.5989 10.3646 10.3646 10.4047 10.4102 10.5645 10.5645 12.5393 12.5393 k = 0.2131 0.1951 0.1799 ( 2672 PWs) bands (ev): -23.2117 -23.2117 -20.2431 -20.2431 -15.0831 -15.0831 -15.0664 -15.0664 -7.1751 -7.1751 -6.8518 -6.8518 -6.6741 -6.6740 -6.4278 -6.4278 -2.8109 -2.8109 -2.6544 -2.6544 -2.6292 -2.6287 1.3684 1.3684 1.3753 1.3763 2.6577 2.6577 2.6707 2.6720 3.4375 3.4375 3.5896 3.5896 10.4235 10.4235 10.4648 10.4702 10.5712 10.5712 12.4784 12.4784 k = 0.2049 0.1876 0.1730 ( 2678 PWs) bands (ev): -23.2126 -23.2126 -20.2472 -20.2472 -15.0786 -15.0786 -15.0619 -15.0619 -7.1519 -7.1519 -6.8455 -6.8455 -6.6706 -6.6706 -6.4207 -6.4207 -2.8306 -2.8306 -2.6791 -2.6791 -2.6542 -2.6536 1.3855 1.3855 1.3922 1.3932 2.6471 2.6471 2.6603 2.6616 3.4178 3.4178 3.5804 3.5804 10.4804 10.4804 10.5241 10.5296 10.5775 10.5775 12.4196 12.4196 k = 0.1967 0.1801 0.1661 ( 2684 PWs) bands (ev): -23.2136 -23.2136 -20.2511 -20.2511 -15.0742 -15.0742 -15.0575 -15.0574 -7.1291 -7.1291 -6.8389 -6.8389 -6.6673 -6.6672 -6.4139 -6.4139 -2.8504 -2.8504 -2.7033 -2.7033 -2.6787 -2.6782 1.4027 1.4027 1.4091 1.4101 2.6369 2.6369 2.6502 2.6515 3.3993 3.3993 3.5714 3.5714 10.5318 10.5318 10.5826 10.5869 10.5869 10.5880 12.3631 12.3631 k = 0.1885 0.1726 0.1592 ( 2672 PWs) bands (ev): -23.2145 -23.2145 -20.2550 -20.2550 -15.0698 -15.0698 -15.0530 -15.0530 -7.1068 -7.1068 -6.8320 -6.8320 -6.6640 -6.6639 -6.4072 -6.4072 -2.8704 -2.8704 -2.7271 -2.7271 -2.7028 -2.7022 1.4198 1.4198 1.4261 1.4269 2.6270 2.6270 2.6405 2.6418 3.3820 3.3820 3.5625 3.5625 10.5615 10.5615 10.6154 10.6154 10.6401 10.6455 12.3090 12.3090 k = 0.1803 0.1651 0.1522 ( 2666 PWs) bands (ev): -23.2154 -23.2154 -20.2587 -20.2587 -15.0655 -15.0655 -15.0487 -15.0487 -7.0854 -7.0854 -6.8247 -6.8247 -6.6608 -6.6607 -6.4007 -6.4007 -2.8903 -2.8903 -2.7504 -2.7504 -2.7263 -2.7258 1.4369 1.4369 1.4429 1.4438 2.6175 2.6175 2.6311 2.6324 3.3658 3.3658 3.5539 3.5539 10.5684 10.5684 10.6641 10.6641 10.6964 10.7017 12.2574 12.2574 k = 0.1721 0.1576 0.1453 ( 2666 PWs) bands (ev): -23.2163 -23.2163 -20.2624 -20.2624 -15.0612 -15.0612 -15.0445 -15.0445 -7.0649 -7.0649 -6.8170 -6.8170 -6.6577 -6.6577 -6.3943 -6.3943 -2.9102 -2.9102 -2.7731 -2.7731 -2.7492 -2.7487 1.4538 1.4538 1.4596 1.4604 2.6083 2.6083 2.6220 2.6233 3.3508 3.3508 3.5454 3.5454 10.5688 10.5688 10.7166 10.7166 10.7514 10.7567 12.2081 12.2081 k = 0.1639 0.1501 0.1384 ( 2660 PWs) bands (ev): -23.2172 -23.2172 -20.2659 -20.2659 -15.0571 -15.0571 -15.0404 -15.0404 -7.0456 -7.0456 -6.8089 -6.8089 -6.6547 -6.6547 -6.3879 -6.3879 -2.9300 -2.9300 -2.7951 -2.7951 -2.7715 -2.7710 1.4705 1.4705 1.4761 1.4769 2.5994 2.5994 2.6133 2.6145 3.3370 3.3370 3.5372 3.5372 10.5666 10.5666 10.7688 10.7688 10.8050 10.8101 12.1614 12.1614 k = 0.1557 0.1426 0.1315 ( 2666 PWs) bands (ev): -23.2181 -23.2181 -20.2693 -20.2693 -15.0531 -15.0531 -15.0364 -15.0364 -7.0276 -7.0276 -6.8002 -6.8002 -6.6519 -6.6519 -6.3814 -6.3814 -2.9498 -2.9498 -2.8165 -2.8165 -2.7930 -2.7926 1.4869 1.4869 1.4924 1.4931 2.5909 2.5909 2.6049 2.6061 3.3242 3.3242 3.5293 3.5293 10.5628 10.5628 10.8199 10.8199 10.8569 10.8620 12.1171 12.1171 k = 0.1475 0.1351 0.1246 ( 2672 PWs) bands (ev): -23.2189 -23.2189 -20.2726 -20.2726 -15.0492 -15.0492 -15.0325 -15.0325 -7.0111 -7.0111 -6.7912 -6.7912 -6.6492 -6.6491 -6.3748 -6.3748 -2.9693 -2.9693 -2.8371 -2.8371 -2.8138 -2.8134 1.5031 1.5031 1.5084 1.5090 2.5827 2.5827 2.5969 2.5980 3.3125 3.3125 3.5217 3.5217 10.5578 10.5578 10.8695 10.8695 10.9071 10.9120 12.0752 12.0752 k = 0.1393 0.1276 0.1176 ( 2672 PWs) bands (ev): -23.2197 -23.2197 -20.2757 -20.2757 -15.0455 -15.0455 -15.0288 -15.0287 -6.9961 -6.9961 -6.7817 -6.7817 -6.6466 -6.6466 -6.3681 -6.3681 -2.9885 -2.9885 -2.8569 -2.8569 -2.8338 -2.8333 1.5188 1.5188 1.5239 1.5246 2.5750 2.5750 2.5892 2.5904 3.3018 3.3018 3.5143 3.5143 10.5518 10.5518 10.9173 10.9173 10.9554 10.9602 12.0357 12.0357 k = 0.1311 0.1201 0.1107 ( 2672 PWs) bands (ev): -23.2205 -23.2205 -20.2787 -20.2787 -15.0419 -15.0419 -15.0252 -15.0252 -6.9826 -6.9826 -6.7719 -6.7719 -6.6441 -6.6441 -6.3611 -6.3611 -3.0073 -3.0073 -2.8759 -2.8759 -2.8529 -2.8525 1.5341 1.5341 1.5391 1.5397 2.5676 2.5676 2.5819 2.5830 3.2921 3.2921 3.5073 3.5073 10.5450 10.5450 10.9632 10.9632 11.0017 11.0064 11.9986 11.9986 k = 0.1230 0.1126 0.1038 ( 2660 PWs) bands (ev): -23.2212 -23.2212 -20.2815 -20.2815 -15.0385 -15.0385 -15.0217 -15.0217 -6.9706 -6.9706 -6.7620 -6.7620 -6.6418 -6.6418 -6.3539 -6.3539 -3.0258 -3.0258 -2.8940 -2.8940 -2.8711 -2.8707 1.5489 1.5489 1.5538 1.5543 2.5606 2.5606 2.5751 2.5761 3.2833 3.2833 3.5006 3.5006 10.5377 10.5377 11.0071 11.0071 11.0460 11.0505 11.9639 11.9639 k = 0.1148 0.1051 0.0969 ( 2660 PWs) bands (ev): -23.2220 -23.2220 -20.2842 -20.2842 -15.0352 -15.0352 -15.0185 -15.0185 -6.9601 -6.9601 -6.7521 -6.7521 -6.6396 -6.6396 -6.3464 -6.3464 -3.0436 -3.0436 -2.9111 -2.9111 -2.8883 -2.8879 1.5631 1.5631 1.5679 1.5684 2.5539 2.5539 2.5685 2.5696 3.2754 3.2754 3.4943 3.4943 10.5300 10.5300 11.0487 11.0487 11.0879 11.0922 11.9315 11.9315 k = 0.1066 0.0976 0.0900 ( 2660 PWs) bands (ev): -23.2226 -23.2226 -20.2867 -20.2867 -15.0321 -15.0321 -15.0154 -15.0154 -6.9509 -6.9509 -6.7423 -6.7423 -6.6376 -6.6375 -6.3388 -6.3388 -3.0609 -3.0609 -2.9273 -2.9273 -2.9045 -2.9042 1.5767 1.5767 1.5813 1.5818 2.5477 2.5477 2.5624 2.5634 3.2684 3.2684 3.4884 3.4884 10.5221 10.5221 11.0880 11.0880 11.1275 11.1316 11.9013 11.9013 k = 0.0984 0.0901 0.0830 ( 2666 PWs) bands (ev): -23.2233 -23.2233 -20.2891 -20.2891 -15.0292 -15.0292 -15.0125 -15.0125 -6.9430 -6.9430 -6.7330 -6.7330 -6.6357 -6.6357 -6.3309 -6.3309 -3.0774 -3.0774 -2.9425 -2.9425 -2.9197 -2.9194 1.5896 1.5896 1.5941 1.5945 2.5419 2.5419 2.5567 2.5576 3.2621 3.2621 3.4828 3.4828 10.5141 10.5141 11.1248 11.1248 11.1647 11.1685 11.8733 11.8733 k = 0.0902 0.0825 0.0761 ( 2666 PWs) bands (ev): -23.2239 -23.2239 -20.2913 -20.2913 -15.0265 -15.0265 -15.0098 -15.0098 -6.9362 -6.9362 -6.7242 -6.7242 -6.6339 -6.6339 -6.3230 -6.3230 -3.0932 -3.0932 -2.9566 -2.9566 -2.9338 -2.9335 1.6017 1.6017 1.6062 1.6065 2.5365 2.5365 2.5514 2.5523 3.2566 3.2566 3.4776 3.4776 10.5063 10.5063 11.1590 11.1590 11.1992 11.2029 11.8476 11.8476 k = 0.0820 0.0750 0.0692 ( 2660 PWs) bands (ev): -23.2244 -23.2244 -20.2932 -20.2932 -15.0240 -15.0240 -15.0073 -15.0073 -6.9303 -6.9303 -6.7159 -6.7159 -6.6323 -6.6323 -6.3151 -6.3151 -3.1079 -3.1079 -2.9696 -2.9696 -2.9468 -2.9465 1.6131 1.6131 1.6174 1.6177 2.5315 2.5315 2.5465 2.5473 3.2518 3.2518 3.4728 3.4728 10.4987 10.4987 11.1906 11.1906 11.2312 11.2345 11.8241 11.8241 k = 0.0738 0.0675 0.0623 ( 2660 PWs) bands (ev): -23.2250 -23.2250 -20.2951 -20.2951 -15.0218 -15.0218 -15.0050 -15.0050 -6.9253 -6.9253 -6.7084 -6.7084 -6.6309 -6.6309 -6.3073 -6.3073 -3.1217 -3.1217 -2.9814 -2.9814 -2.9586 -2.9584 1.6235 1.6235 1.6277 1.6280 2.5269 2.5269 2.5421 2.5428 3.2475 3.2475 3.4685 3.4685 10.4915 10.4915 11.2195 11.2195 11.2603 11.2634 11.8028 11.8028 k = 0.0656 0.0600 0.0554 ( 2678 PWs) bands (ev): -23.2254 -23.2254 -20.2967 -20.2967 -15.0197 -15.0197 -15.0030 -15.0030 -6.9212 -6.9212 -6.7018 -6.7018 -6.6296 -6.6296 -6.2998 -6.2998 -3.1343 -3.1343 -2.9922 -2.9922 -2.9693 -2.9691 1.6330 1.6330 1.6372 1.6374 2.5228 2.5228 2.5380 2.5387 3.2439 3.2439 3.4645 3.4645 10.4847 10.4847 11.2455 11.2455 11.2867 11.2894 11.7836 11.7836 k = 0.0574 0.0525 0.0484 ( 2678 PWs) bands (ev): -23.2259 -23.2259 -20.2982 -20.2982 -15.0179 -15.0179 -15.0012 -15.0011 -6.9177 -6.9177 -6.6959 -6.6959 -6.6285 -6.6284 -6.2927 -6.2927 -3.1458 -3.1458 -3.0017 -3.0017 -2.9788 -2.9786 1.6415 1.6415 1.6456 1.6459 2.5191 2.5191 2.5345 2.5350 3.2408 3.2408 3.4611 3.4611 10.4786 10.4786 11.2686 11.2686 11.3101 11.3126 11.7667 11.7667 k = 0.0492 0.0450 0.0415 ( 2675 PWs) bands (ev): -23.2262 -23.2262 -20.2994 -20.2994 -15.0163 -15.0163 -14.9996 -14.9995 -6.9147 -6.9147 -6.6908 -6.6908 -6.6275 -6.6274 -6.2862 -6.2862 -3.1559 -3.1559 -3.0100 -3.0100 -2.9871 -2.9869 1.6490 1.6490 1.6531 1.6533 2.5159 2.5159 2.5314 2.5319 3.2382 3.2382 3.4580 3.4580 10.4731 10.4731 11.2888 11.2888 11.3306 11.3327 11.7520 11.7520 k = 0.0410 0.0375 0.0346 ( 2672 PWs) bands (ev): -23.2265 -23.2265 -20.3005 -20.3005 -15.0149 -15.0149 -14.9982 -14.9982 -6.9124 -6.9124 -6.6866 -6.6866 -6.6266 -6.6266 -6.2804 -6.2804 -3.1646 -3.1646 -3.0170 -3.0170 -2.9941 -2.9939 1.6554 1.6554 1.6594 1.6596 2.5132 2.5132 2.5287 2.5291 3.2361 3.2361 3.4554 3.4554 10.4684 10.4684 11.3060 11.3060 11.3480 11.3498 11.7396 11.7396 k = 0.0328 0.0300 0.0277 ( 2681 PWs) bands (ev): -23.2268 -23.2268 -20.3014 -20.3014 -15.0138 -15.0138 -14.9971 -14.9971 -6.9105 -6.9105 -6.6832 -6.6832 -6.6259 -6.6259 -6.2755 -6.2755 -3.1718 -3.1718 -3.0228 -3.0228 -2.9999 -2.9997 1.6607 1.6607 1.6647 1.6648 2.5110 2.5110 2.5265 2.5269 3.2344 3.2344 3.4533 3.4533 10.4645 10.4645 11.3200 11.3200 11.3623 11.3638 11.7293 11.7293 k = 0.0246 0.0225 0.0208 ( 2675 PWs) bands (ev): -23.2270 -23.2270 -20.3021 -20.3021 -15.0129 -15.0129 -14.9962 -14.9962 -6.9091 -6.9091 -6.6805 -6.6805 -6.6254 -6.6254 -6.2715 -6.2715 -3.1775 -3.1775 -3.0274 -3.0274 -3.0044 -3.0043 1.6648 1.6648 1.6688 1.6689 2.5092 2.5092 2.5249 2.5251 3.2331 3.2331 3.4517 3.4517 10.4614 10.4614 11.3311 11.3311 11.3736 11.3747 11.7213 11.7213 k = 0.0164 0.0150 0.0138 ( 2678 PWs) bands (ev): -23.2271 -23.2271 -20.3025 -20.3025 -15.0123 -15.0123 -14.9956 -14.9956 -6.9081 -6.9081 -6.6787 -6.6787 -6.6250 -6.6250 -6.2686 -6.2686 -3.1816 -3.1816 -3.0306 -3.0306 -3.0076 -3.0075 1.6678 1.6678 1.6718 1.6719 2.5080 2.5080 2.5237 2.5238 3.2321 3.2321 3.4505 3.4505 10.4591 10.4591 11.3389 11.3389 11.3817 11.3825 11.7156 11.7156 k = 0.0082 0.0075 0.0069 ( 2678 PWs) bands (ev): -23.2272 -23.2272 -20.3028 -20.3028 -15.0119 -15.0119 -14.9952 -14.9952 -6.9075 -6.9075 -6.6775 -6.6775 -6.6248 -6.6247 -6.2668 -6.2668 -3.1841 -3.1841 -3.0326 -3.0326 -3.0095 -3.0095 1.6696 1.6696 1.6736 1.6737 2.5072 2.5072 2.5230 2.5231 3.2316 3.2316 3.4498 3.4498 10.4578 10.4578 11.3437 11.3437 11.3867 11.3871 11.7122 11.7122 k = 0.0000 0.0000 0.0000 ( 2681 PWs) bands (ev): -23.2272 -23.2272 -20.3029 -20.3029 -15.0118 -15.0118 -14.9951 -14.9951 -6.9073 -6.9073 -6.6772 -6.6772 -6.6247 -6.6247 -6.2662 -6.2662 -3.1849 -3.1849 -3.0332 -3.0332 -3.0101 -3.0101 1.6702 1.6702 1.6742 1.6742 2.5070 2.5070 2.5228 2.5228 3.2314 3.2314 3.4495 3.4495 10.4573 10.4573 11.3452 11.3452 11.3885 11.3885 11.7111 11.7111 k = 0.0000 0.0000 0.0000 ( 2681 PWs) bands (ev): -23.2272 -23.2272 -20.3029 -20.3029 -15.0118 -15.0118 -14.9951 -14.9951 -6.9073 -6.9073 -6.6772 -6.6772 -6.6247 -6.6247 -6.2662 -6.2662 -3.1849 -3.1849 -3.0332 -3.0332 -3.0101 -3.0101 1.6702 1.6702 1.6742 1.6742 2.5070 2.5070 2.5228 2.5228 3.2314 3.2314 3.4495 3.4495 10.4573 10.4573 11.3452 11.3452 11.3885 11.3885 11.7111 11.7111 k = 0.0089-0.0008-0.0097 ( 2679 PWs) bands (ev): -23.2272 -23.2272 -20.3029 -20.3029 -15.0120 -15.0119 -14.9952 -14.9952 -6.9130 -6.9019 -6.6860 -6.6699 -6.6244 -6.6244 -6.2684 -6.2635 -3.1983 -3.1817 -3.0383 -3.0243 -3.0066 -3.0040 1.6697 1.6700 1.6739 1.6739 2.5052 2.5064 2.5217 2.5218 3.2319 3.2338 3.4489 3.4491 10.4590 10.4600 11.3442 11.3448 11.3877 11.3877 11.7117 11.7125 k = 0.0178-0.0016-0.0194 ( 2679 PWs) bands (ev): -23.2271 -23.2271 -20.3027 -20.3027 -15.0124 -15.0122 -14.9956 -14.9955 -6.9190 -6.8969 -6.6959 -6.6644 -6.6239 -6.6233 -6.2699 -6.2604 -3.2178 -3.1899 -3.0360 -3.0206 -2.9960 -2.9834 1.6685 1.6691 1.6729 1.6731 2.5005 2.5032 2.5191 2.5195 3.2352 3.2388 3.4473 3.4477 10.4649 10.4669 11.3416 11.3428 11.3856 11.3856 11.7145 11.7161 k = 0.0267-0.0024-0.0291 ( 2675 PWs) bands (ev): -23.2269 -23.2269 -20.3024 -20.3024 -15.0130 -15.0128 -14.9962 -14.9961 -6.9253 -6.8924 -6.7067 -6.6608 -6.6231 -6.6216 -6.2707 -6.2568 -3.2400 -3.2058 -3.0308 -3.0185 -2.9772 -2.9552 1.6664 1.6675 1.6712 1.6716 2.4918 2.4959 2.5165 2.5174 3.2410 3.2464 3.4447 3.4453 10.4750 10.4781 11.3373 11.3389 11.3824 11.3825 11.7194 11.7216 k = 0.0356-0.0031-0.0387 ( 2671 PWs) bands (ev): -23.2267 -23.2267 -20.3020 -20.3020 -15.0140 -15.0136 -14.9970 -14.9968 -6.9318 -6.8884 -6.7180 -6.6590 -6.6223 -6.6193 -6.2708 -6.2530 -3.2629 -3.2255 -3.0259 -3.0160 -2.9515 -2.9234 1.6634 1.6651 1.6688 1.6697 2.4792 2.4842 2.5147 2.5158 3.2493 3.2563 3.4411 3.4420 10.4891 10.4934 11.3310 11.3328 11.3786 11.3788 11.7264 11.7290 k = 0.0445-0.0039-0.0484 ( 2665 PWs) bands (ev): -23.2264 -23.2264 -20.3015 -20.3014 -15.0152 -15.0147 -14.9981 -14.9977 -6.9384 -6.8851 -6.7296 -6.6586 -6.6216 -6.6171 -6.2701 -6.2491 -3.2855 -3.2464 -3.0212 -3.0126 -2.9211 -2.8893 1.6592 1.6616 1.6658 1.6674 2.4633 2.4691 2.5132 2.5144 3.2597 3.2681 3.4367 3.4377 10.5070 10.5125 11.3224 11.3242 11.3745 11.3749 11.7352 11.7382 k = 0.0534-0.0047-0.0581 ( 2669 PWs) bands (ev): -23.2260 -23.2260 -20.3008 -20.3008 -15.0169 -15.0161 -14.9993 -14.9987 -6.9451 -6.8824 -6.7413 -6.6593 -6.6211 -6.6152 -6.2687 -6.2450 -3.3073 -3.2672 -3.0166 -3.0084 -2.8879 -2.8538 1.6536 1.6566 1.6626 1.6646 2.4451 2.4513 2.5120 2.5132 3.2719 3.2815 3.4314 3.4326 10.5285 10.5354 11.3115 11.3130 11.3703 11.3710 11.7459 11.7491 k = 0.0623-0.0055-0.0678 ( 2667 PWs) bands (ev): -23.2256 -23.2256 -20.3000 -20.3000 -15.0189 -15.0178 -15.0007 -14.9998 -6.9519 -6.8807 -6.7527 -6.6608 -6.6207 -6.6140 -6.2666 -6.2410 -3.3279 -3.2872 -3.0115 -3.0033 -2.8528 -2.8171 1.6464 1.6499 1.6591 1.6614 2.4251 2.4317 2.5107 2.5119 3.2854 3.2961 3.4254 3.4268 10.5531 10.5615 11.2984 11.2996 11.3660 11.3670 11.7583 11.7616 k = 0.0712-0.0063-0.0775 ( 2667 PWs) bands (ev): -23.2251 -23.2251 -20.2992 -20.2991 -15.0212 -15.0198 -15.0022 -15.0009 -6.9587 -6.8801 -6.7636 -6.6630 -6.6207 -6.6135 -6.2639 -6.2370 -3.3470 -3.3060 -3.0060 -2.9974 -2.8164 -2.7797 1.6375 1.6414 1.6553 1.6578 2.4042 2.4111 2.5094 2.5107 3.3002 3.3118 3.4187 3.4204 10.5804 10.5906 11.2829 11.2849 11.3615 11.3629 11.7723 11.7756 k = 0.0801-0.0071-0.0872 ( 2669 PWs) bands (ev): -23.2246 -23.2246 -20.2982 -20.2981 -15.0240 -15.0222 -15.0038 -15.0020 -6.9655 -6.8807 -6.7736 -6.6658 -6.6210 -6.6136 -6.2607 -6.2333 -3.3644 -3.3233 -2.9998 -2.9906 -2.7792 -2.7417 1.6265 1.6308 1.6511 1.6538 2.3831 2.3900 2.5080 2.5094 3.3158 3.3283 3.4115 3.4134 10.6099 10.6222 11.2657 11.2693 11.3564 11.3583 11.7880 11.7910 k = 0.0890-0.0079-0.0968 ( 2671 PWs) bands (ev): -23.2240 -23.2240 -20.2970 -20.2969 -15.0272 -15.0249 -15.0054 -15.0032 -6.9723 -6.8829 -6.7825 -6.6693 -6.6217 -6.6143 -6.2573 -6.2298 -3.3802 -3.3390 -2.9929 -2.9829 -2.7414 -2.7034 1.6133 1.6179 1.6466 1.6493 2.3622 2.3693 2.5066 2.5081 3.3321 3.3452 3.4039 3.4059 10.6407 10.6555 11.2473 11.2533 11.3506 11.3531 11.8051 11.8079 k = 0.0979-0.0086-0.1065 ( 2673 PWs) bands (ev): -23.2234 -23.2234 -20.2958 -20.2957 -15.0307 -15.0280 -15.0071 -15.0045 -6.9790 -6.8869 -6.7899 -6.6736 -6.6229 -6.6153 -6.2536 -6.2266 -3.3941 -3.3530 -2.9852 -2.9744 -2.7033 -2.6648 1.5977 1.6027 1.6416 1.6444 2.3423 2.3493 2.5051 2.5067 3.3488 3.3626 3.3959 3.3982 10.6719 10.6896 11.2286 11.2376 11.3440 11.3472 11.8238 11.8263 k = 0.1067-0.0094-0.1162 ( 2673 PWs) bands (ev): -23.2227 -23.2227 -20.2944 -20.2943 -15.0346 -15.0314 -15.0088 -15.0057 -6.9856 -6.8927 -6.7957 -6.6786 -6.6245 -6.6163 -6.2501 -6.2238 -3.4063 -3.3652 -2.9767 -2.9650 -2.6650 -2.6262 1.5796 1.5849 1.6361 1.6390 2.3238 2.3308 2.5037 2.5054 3.3656 3.3798 3.3878 3.3909 10.7023 10.7235 11.2105 11.2233 11.3364 11.3404 11.8440 11.8461 k = 0.1156-0.0102-0.1259 ( 2677 PWs) bands (ev): -23.2220 -23.2220 -20.2929 -20.2928 -15.0388 -15.0352 -15.0105 -15.0070 -6.9922 -6.9002 -6.8001 -6.6846 -6.6264 -6.6175 -6.2467 -6.2214 -3.4166 -3.3757 -2.9673 -2.9547 -2.6268 -2.5877 1.5589 1.5645 1.6301 1.6331 2.3072 2.3140 2.5023 2.5040 3.3773 3.3802 3.3865 3.3988 10.7301 10.7555 11.1943 11.2116 11.3277 11.3326 11.8657 11.8673 k = 0.1245-0.0110-0.1356 ( 2667 PWs) bands (ev): -23.2212 -23.2212 -20.2913 -20.2912 -15.0432 -15.0393 -15.0122 -15.0084 -6.9986 -6.9092 -6.8031 -6.6914 -6.6285 -6.6186 -6.2438 -6.2194 -3.4251 -3.3844 -2.9570 -2.9435 -2.5888 -2.5494 1.5356 1.5415 1.6237 1.6268 2.2927 2.2995 2.5009 2.5027 3.3704 3.3729 3.4019 3.4165 10.7533 10.7833 11.1818 11.2042 11.3177 11.3239 11.8890 11.8902 k = 0.1334-0.0118-0.1453 ( 2663 PWs) bands (ev): -23.2204 -23.2204 -20.2895 -20.2894 -15.0480 -15.0437 -15.0140 -15.0098 -7.0050 -6.9193 -6.8052 -6.6991 -6.6306 -6.6197 -6.2415 -6.2179 -3.4318 -3.3914 -2.9457 -2.9314 -2.5511 -2.5116 1.5098 1.5160 1.6168 1.6199 2.2806 2.2873 2.4996 2.5015 3.3623 3.3650 3.4194 3.4345 10.7698 10.8043 11.1751 11.2028 11.3064 11.3143 11.9138 11.9146 k = 0.1423-0.0126-0.1550 ( 2663 PWs) bands (ev): -23.2196 -23.2196 -20.2877 -20.2876 -15.0530 -15.0484 -15.0158 -15.0113 -7.0113 -6.9303 -6.8067 -6.7076 -6.6326 -6.6208 -6.2399 -6.2168 -3.4368 -3.3968 -2.9335 -2.9182 -2.5139 -2.4742 1.4817 1.4881 1.6094 1.6125 2.2710 2.2776 2.4984 2.5003 3.3542 3.3571 3.4371 3.4525 10.7776 10.8156 11.1759 11.2085 11.2940 11.3045 11.9403 11.9407 k = 0.1512-0.0134-0.1646 ( 2653 PWs) bands (ev): -23.2187 -23.2187 -20.2857 -20.2856 -15.0582 -15.0533 -15.0177 -15.0128 -7.0177 -6.9418 -6.8078 -6.7165 -6.6345 -6.6218 -6.2393 -6.2162 -3.4402 -3.4005 -2.9203 -2.9041 -2.4773 -2.4375 1.4516 1.4582 1.6014 1.6046 2.2640 2.2705 2.4973 2.4993 3.3464 3.3495 3.4550 3.4706 10.7758 10.8157 11.1843 11.2205 11.2813 11.2959 11.9685 11.9686 k = 0.1601-0.0141-0.1743 ( 2651 PWs) bands (ev): -23.2179 -23.2179 -20.2836 -20.2835 -15.0636 -15.0584 -15.0195 -15.0144 -7.0242 -6.9535 -6.8090 -6.7257 -6.6365 -6.6228 -6.2397 -6.2160 -3.4421 -3.4029 -2.9061 -2.8889 -2.4415 -2.4015 1.4198 1.4266 1.5930 1.5962 2.2593 2.2658 2.4963 2.4983 3.3390 3.3423 3.4728 3.4886 10.7647 10.8048 11.1959 11.2325 11.2733 11.2927 11.9982 11.9987 k = 0.1690-0.0149-0.1840 ( 2655 PWs) bands (ev): -23.2170 -23.2170 -20.2814 -20.2813 -15.0692 -15.0638 -15.0215 -15.0160 -7.0308 -6.9653 -6.8106 -6.7348 -6.6384 -6.6238 -6.2413 -6.2162 -3.4425 -3.4038 -2.8909 -2.8728 -2.4065 -2.3665 1.3867 1.3936 1.5840 1.5873 2.2571 2.2635 2.4954 2.4975 3.3321 3.3355 3.4907 3.5067 10.7454 10.7846 11.2012 11.2285 11.2832 11.3031 12.0298 12.0306 k = 0.1779-0.0157-0.1937 ( 2653 PWs) bands (ev): -23.2161 -23.2161 -20.2791 -20.2790 -15.0749 -15.0692 -15.0234 -15.0178 -7.0378 -6.9768 -6.8129 -6.7433 -6.6403 -6.6245 -6.2438 -6.2170 -3.4415 -3.4035 -2.8746 -2.8557 -2.3726 -2.3324 1.3526 1.3596 1.5745 1.5779 2.2570 2.2635 2.4947 2.4967 3.3257 3.3293 3.5087 3.5247 10.7195 10.7571 11.1939 11.2113 11.3086 11.3285 12.0636 12.0646 k = 0.1868-0.0165-0.2034 ( 2652 PWs) bands (ev): -23.2152 -23.2152 -20.2767 -20.2766 -15.0807 -15.0748 -15.0255 -15.0196 -7.0453 -6.9879 -6.8163 -6.7506 -6.6422 -6.6252 -6.2475 -6.2184 -3.4394 -3.4020 -2.8573 -2.8375 -2.3397 -2.2995 1.3181 1.3251 1.5645 1.5680 2.2591 2.2656 2.4942 2.4962 3.3200 3.3237 3.5266 3.5427 10.6882 10.7242 11.1774 11.1891 11.3413 11.3614 12.0994 12.1006 k = 0.1957-0.0173-0.2131 ( 2654 PWs) bands (ev): -23.2143 -23.2143 -20.2742 -20.2740 -15.0866 -15.0806 -15.0276 -15.0215 -7.0533 -6.9985 -6.8213 -6.7565 -6.6443 -6.6257 -6.2521 -6.2204 -3.4362 -3.3996 -2.8390 -2.8183 -2.3081 -2.2679 1.2834 1.2905 1.5541 1.5576 2.2630 2.2697 2.4938 2.4958 3.3149 3.3187 3.5445 3.5607 10.6528 10.6872 11.1551 11.1638 11.3772 11.3969 12.1374 12.1387 k = 0.2046-0.0181-0.2227 ( 2658 PWs) bands (ev): -23.2135 -23.2134 -20.2716 -20.2714 -15.0926 -15.0864 -15.0297 -15.0234 -7.0621 -7.0084 -6.8280 -6.7605 -6.6464 -6.6261 -6.2577 -6.2231 -3.4321 -3.3963 -2.8197 -2.7982 -2.2778 -2.2376 1.2490 1.2561 1.5432 1.5467 2.2688 2.2755 2.4936 2.4955 3.3107 3.3146 3.5625 3.5787 10.6141 10.6469 11.1290 11.1358 11.4139 11.4329 12.1776 12.1789 k = 0.2135-0.0189-0.2324 ( 2660 PWs) bands (ev): -23.2126 -23.2126 -20.2689 -20.2687 -15.0986 -15.0922 -15.0320 -15.0255 -7.0717 -7.0175 -6.8360 -6.7629 -6.6486 -6.6263 -6.2642 -6.2266 -3.4272 -3.3922 -2.7994 -2.7772 -2.2489 -2.2087 1.2152 1.2223 1.5318 1.5354 2.2761 2.2829 2.4936 2.4954 3.3072 3.3112 3.5804 3.5967 10.5727 10.6041 11.0996 11.1052 11.4500 11.4681 12.2199 12.2210 k = 0.2224-0.0197-0.2421 ( 2664 PWs) bands (ev): -23.2117 -23.2117 -20.2661 -20.2659 -15.1046 -15.0981 -15.0342 -15.0276 -7.0820 -7.0260 -6.8451 -6.7638 -6.6509 -6.6265 -6.2715 -6.2307 -3.4216 -3.3876 -2.7782 -2.7553 -2.2216 -2.1814 1.1823 1.1894 1.5201 1.5238 2.2849 2.2918 2.4938 2.4954 3.3046 3.3087 3.5982 3.6145 10.5292 10.5594 11.0673 11.0721 11.4844 11.5017 12.2641 12.2651 k = 0.2313-0.0204-0.2518 ( 2662 PWs) bands (ev): -23.2108 -23.2108 -20.2632 -20.2630 -15.1106 -15.1040 -15.0366 -15.0298 -7.0928 -7.0339 -6.8547 -6.7636 -6.6533 -6.6265 -6.2796 -6.2355 -3.4154 -3.3824 -2.7561 -2.7326 -2.1959 -2.1558 1.1507 1.1577 1.5080 1.5117 2.2950 2.3020 2.4941 2.4957 3.3030 3.3071 3.6160 3.6324 10.4839 10.5130 11.0323 11.0365 11.5166 11.5330 12.3101 12.3109 k = 0.2402-0.0212-0.2615 ( 2652 PWs) bands (ev): -23.2100 -23.2100 -20.2602 -20.2601 -15.1166 -15.1098 -15.0390 -15.0320 -7.1040 -7.0415 -6.8644 -6.7627 -6.6557 -6.6264 -6.2883 -6.2410 -3.4088 -3.3768 -2.7332 -2.7091 -2.1719 -2.1318 1.1206 1.1276 1.4955 1.4994 2.3064 2.3134 2.4947 2.4961 3.3023 3.3064 3.6337 3.6501 10.4373 10.4653 10.9946 10.9984 11.5462 11.5617 12.3575 12.3581 k = 0.2491-0.0220-0.2712 ( 2654 PWs) bands (ev): -23.2092 -23.2092 -20.2572 -20.2571 -15.1225 -15.1156 -15.0414 -15.0344 -7.1155 -7.0489 -6.8739 -6.7611 -6.6583 -6.6264 -6.2978 -6.2472 -3.4019 -3.3710 -2.7097 -2.6851 -2.1496 -2.1097 1.0921 1.0991 1.4828 1.4868 2.3188 2.3259 2.4955 2.4967 3.3025 3.3067 3.6513 3.6676 10.3895 10.4166 10.9544 10.9579 11.5729 11.5875 12.4060 12.4066 k = 0.2580-0.0228-0.2809 ( 2650 PWs) bands (ev): -23.2084 -23.2084 -20.2542 -20.2540 -15.1283 -15.1214 -15.0439 -15.0368 -7.1271 -7.0563 -6.8830 -6.7591 -6.6609 -6.6262 -6.3077 -6.2540 -3.3947 -3.3649 -2.6856 -2.6605 -2.1291 -2.0893 1.0656 1.0725 1.4698 1.4739 2.3321 2.3392 2.4966 2.4976 3.3038 3.3080 3.6687 3.6850 10.3409 10.3671 10.9119 10.9151 11.5967 11.6104 12.4551 12.4559 k = 0.2669-0.0236-0.2905 ( 2648 PWs) bands (ev): -23.2076 -23.2076 -20.2510 -20.2509 -15.1340 -15.1270 -15.0464 -15.0393 -7.1386 -7.0639 -6.8915 -6.7568 -6.6636 -6.6261 -6.3182 -6.2614 -3.3873 -3.3587 -2.6610 -2.6355 -2.1104 -2.0708 1.0412 1.0481 1.4567 1.4609 2.3461 2.3533 2.4979 2.4988 3.3062 3.3103 3.6858 3.7021 10.2917 10.3170 10.8670 10.8701 11.6175 11.6304 12.5045 12.5057 k = 0.2758-0.0244-0.3002 ( 2650 PWs) bands (ev): -23.2069 -23.2069 -20.2479 -20.2477 -15.1396 -15.1326 -15.0490 -15.0418 -7.1499 -7.0717 -6.8993 -6.7542 -6.6664 -6.6259 -6.3291 -6.2694 -3.3799 -3.3524 -2.6361 -2.6102 -2.0935 -2.0541 1.0189 1.0258 1.4434 1.4477 2.3608 2.3679 2.4994 2.5006 3.3096 3.3136 3.7027 3.7189 10.2421 10.2666 10.8201 10.8231 11.6354 11.6475 12.5540 12.5556 k = 0.2847-0.0252-0.3099 ( 2654 PWs) bands (ev): -23.2061 -23.2061 -20.2447 -20.2446 -15.1450 -15.1380 -15.0517 -15.0444 -7.1610 -7.0798 -6.9061 -6.7514 -6.6694 -6.6257 -6.3404 -6.2778 -3.3724 -3.3461 -2.6110 -2.5847 -2.0785 -2.0393 0.9988 1.0057 1.4299 1.4344 2.3757 2.3828 2.5014 2.5030 3.3140 3.3180 3.7192 3.7353 10.1924 10.2161 10.7712 10.7742 11.6505 11.6619 12.6032 12.6052 k = 0.2936-0.0259-0.3196 ( 2656 PWs) bands (ev): -23.2055 -23.2055 -20.2415 -20.2414 -15.1503 -15.1433 -15.0543 -15.0471 -7.1718 -7.0881 -6.9121 -6.7484 -6.6724 -6.6256 -6.3519 -6.2868 -3.3649 -3.3398 -2.5858 -2.5593 -2.0652 -2.0263 0.9811 0.9880 1.4165 1.4211 2.3906 2.3976 2.5039 2.5063 3.3195 3.3234 3.7353 3.7513 10.1427 10.1657 10.7206 10.7236 11.6629 11.6736 12.6517 12.6541 k = 0.3025-0.0267-0.3293 ( 2656 PWs) bands (ev): -23.2048 -23.2048 -20.2384 -20.2382 -15.1554 -15.1484 -15.0570 -15.0498 -7.1822 -7.0967 -6.9172 -6.7453 -6.6756 -6.6254 -6.3637 -6.2961 -3.3576 -3.3336 -2.5606 -2.5339 -2.0537 -2.0150 0.9657 0.9726 1.4030 1.4078 2.4051 2.4118 2.5075 2.5110 3.3261 3.3298 3.7508 3.7667 10.0934 10.1155 10.6686 10.6715 11.6729 11.6829 12.6994 12.7021 k = 0.3113-0.0275-0.3390 ( 2652 PWs) bands (ev): -23.2042 -23.2042 -20.2352 -20.2350 -15.1603 -15.1533 -15.0598 -15.0526 -7.1920 -7.1055 -6.9214 -6.7422 -6.6789 -6.6253 -6.3755 -6.3057 -3.3503 -3.3275 -2.5357 -2.5088 -2.0438 -2.0055 0.9527 0.9596 1.3896 1.3945 2.4184 2.4249 2.5126 2.5173 3.3337 3.3373 3.7658 3.7816 10.0445 10.0659 10.6153 10.6183 11.6806 11.6900 12.7459 12.7489 k = 0.3202-0.0283-0.3486 ( 2652 PWs) bands (ev): -23.2036 -23.2036 -20.2320 -20.2319 -15.1649 -15.1581 -15.0625 -15.0554 -7.2014 -7.1144 -6.9247 -6.7390 -6.6823 -6.6252 -6.3873 -6.3157 -3.3431 -3.3215 -2.5111 -2.4842 -2.0355 -1.9976 0.9418 0.9487 1.3764 1.3814 2.4300 2.4362 2.5199 2.5258 3.3423 3.3457 3.7802 3.7958 9.9963 10.0169 10.5611 10.5642 11.6863 11.6951 12.7912 12.7944 k = 0.3291-0.0291-0.3583 ( 2650 PWs) bands (ev): -23.2030 -23.2030 -20.2289 -20.2288 -15.1694 -15.1626 -15.0652 -15.0582 -7.2103 -7.1234 -6.9272 -6.7360 -6.6858 -6.6251 -6.3990 -6.3260 -3.3361 -3.3157 -2.4870 -2.4600 -2.0287 -1.9912 0.9332 0.9401 1.3632 1.3684 2.4393 2.4452 2.5298 2.5369 3.3519 3.3551 3.7938 3.8092 9.9490 9.9688 10.5064 10.5094 11.6901 11.6984 12.8348 12.8383 k = 0.3380-0.0299-0.3680 ( 2646 PWs) bands (ev): -23.2025 -23.2025 -20.2258 -20.2257 -15.1736 -15.1669 -15.0680 -15.0610 -7.2185 -7.1325 -6.9289 -6.7332 -6.6892 -6.6250 -6.4105 -6.3364 -3.3293 -3.3101 -2.4636 -2.4366 -2.0233 -1.9862 0.9266 0.9336 1.3503 1.3556 2.4462 2.4518 2.5424 2.5504 3.3624 3.3655 3.8065 3.8218 9.9028 9.9218 10.4513 10.4544 11.6924 11.7002 12.8769 12.8804 k = 0.3469-0.0307-0.3777 ( 2646 PWs) bands (ev): -23.2020 -23.2020 -20.2228 -20.2227 -15.1776 -15.1710 -15.0706 -15.0638 -7.2261 -7.1414 -6.9299 -6.7309 -6.6924 -6.6250 -6.4218 -6.3470 -3.3227 -3.3047 -2.4408 -2.4139 -2.0190 -1.9825 0.9219 0.9289 1.3376 1.3431 2.4509 2.4561 2.5575 2.5660 3.3739 3.3767 3.8184 3.8334 9.8579 9.8760 10.3964 10.3995 11.6933 11.7006 12.9170 12.9207 k = 0.3558-0.0314-0.3874 ( 2648 PWs) bands (ev): -23.2016 -23.2016 -20.2199 -20.2198 -15.1813 -15.1749 -15.0733 -15.0667 -7.2331 -7.1503 -6.9301 -6.7296 -6.6951 -6.6251 -6.4326 -6.3576 -3.3163 -3.2994 -2.4190 -2.3922 -2.0159 -1.9800 0.9191 0.9261 1.3253 1.3308 2.4538 2.4587 2.5743 2.5830 3.3861 3.3887 3.8293 3.8440 9.8144 9.8317 10.3418 10.3450 11.6931 11.6998 12.9553 12.9590 k = 0.3647-0.0322-0.3971 ( 2646 PWs) bands (ev): -23.2012 -23.2012 -20.2171 -20.2170 -15.1847 -15.1785 -15.0759 -15.0695 -7.2394 -7.1590 -6.9297 -6.7296 -6.6966 -6.6252 -6.4430 -6.3683 -3.3102 -3.2944 -2.3980 -2.3716 -2.0137 -1.9785 0.9179 0.9249 1.3133 1.3190 2.4556 2.4600 2.5923 2.6011 3.3991 3.4015 3.8392 3.8535 9.7726 9.7890 10.2881 10.2912 11.6918 11.6981 12.9915 12.9952 k = 0.3736-0.0330-0.4068 ( 2644 PWs) bands (ev): -23.2008 -23.2008 -20.2144 -20.2142 -15.1879 -15.1819 -15.0785 -15.0722 -7.2450 -7.1675 -6.9286 -6.7315 -6.6967 -6.6254 -6.4528 -6.3790 -3.3043 -3.2897 -2.3782 -2.3521 -2.0122 -1.9778 0.9181 0.9251 1.3017 1.3074 2.4563 2.4603 2.6109 2.6196 3.4127 3.4148 3.8479 3.8619 9.7326 9.7481 10.2355 10.2387 11.6898 11.6957 13.0255 13.0292 k = 0.3825-0.0338-0.4164 ( 2642 PWs) bands (ev): -23.2004 -23.2004 -20.2117 -20.2116 -15.1908 -15.1851 -15.0809 -15.0749 -7.2500 -7.1758 -6.9268 -6.7352 -6.6953 -6.6257 -6.4619 -6.3897 -3.2987 -3.2852 -2.3595 -2.3338 -2.0114 -1.9780 0.9196 0.9266 1.2906 1.2963 2.4564 2.4601 2.6297 2.6382 3.4268 3.4287 3.8556 3.8692 9.6946 9.7092 10.1845 10.1876 11.6872 11.6926 13.0573 13.0609 k = 0.3914-0.0346-0.4261 ( 2636 PWs) bands (ev): -23.2001 -23.2001 -20.2093 -20.2091 -15.1935 -15.1880 -15.0833 -15.0776 -7.2542 -7.1838 -6.9244 -6.7405 -6.6929 -6.6261 -6.4702 -6.4002 -3.2934 -3.2809 -2.3419 -2.3170 -2.0110 -1.9787 0.9222 0.9291 1.2799 1.2857 2.4560 2.4593 2.6485 2.6567 3.4413 3.4430 3.8621 3.8752 9.6587 9.6724 10.1354 10.1385 11.6842 11.6891 13.0867 13.0902 k = 0.4003-0.0354-0.4358 ( 2644 PWs) bands (ev): -23.1998 -23.1998 -20.2069 -20.2068 -15.1959 -15.1908 -15.0855 -15.0801 -7.2578 -7.1915 -6.9214 -6.7469 -6.6897 -6.6266 -6.4778 -6.4105 -3.2883 -3.2770 -2.3257 -2.3015 -2.0109 -1.9799 0.9257 0.9325 1.2698 1.2756 2.4552 2.4582 2.6669 2.6747 3.4561 3.4575 3.8675 3.8801 9.6252 9.6378 10.0886 10.0916 11.6808 11.6853 13.1137 13.1169 k = 0.4092-0.0362-0.4455 ( 2642 PWs) bands (ev): -23.1995 -23.1995 -20.2047 -20.2046 -15.1980 -15.1932 -15.0876 -15.0826 -7.2606 -7.1989 -6.9178 -6.7543 -6.6861 -6.6272 -6.4845 -6.4206 -3.2836 -3.2733 -2.3107 -2.2875 -2.0110 -1.9815 0.9299 0.9365 1.2603 1.2660 2.4541 2.4568 2.6846 2.6920 3.4708 3.4721 3.8718 3.8837 9.5940 9.6057 10.0444 10.0473 11.6773 11.6814 13.1381 13.1412 k = 0.4181-0.0369-0.4552 ( 2638 PWs) bands (ev): -23.1993 -23.1993 -20.2027 -20.2026 -15.1999 -15.1955 -15.0895 -15.0849 -7.2628 -7.2059 -6.9135 -6.7623 -6.6822 -6.6280 -6.4902 -6.4304 -3.2792 -3.2700 -2.2970 -2.2751 -2.0111 -1.9834 0.9345 0.9409 1.2515 1.2570 2.4529 2.4553 2.7015 2.7084 3.4855 3.4867 3.8750 3.8863 9.5655 9.5761 10.0032 10.0059 11.6738 11.6775 13.1600 13.1629 k = 0.4270-0.0377-0.4649 ( 2640 PWs) bands (ev): -23.1991 -23.1991 -20.2009 -20.2008 -15.2015 -15.1975 -15.0913 -15.0871 -7.2643 -7.2127 -6.9087 -6.7709 -6.6781 -6.6290 -6.4949 -6.4398 -3.2752 -3.2670 -2.2847 -2.2642 -2.0111 -1.9854 0.9395 0.9456 1.2433 1.2486 2.4516 2.4537 2.7173 2.7236 3.4997 3.5009 3.8772 3.8877 9.5396 9.5491 9.9653 9.9679 11.6703 11.6736 13.1793 13.1820 k = 0.4359-0.0385-0.4745 ( 2640 PWs) bands (ev): -23.1989 -23.1989 -20.1992 -20.1992 -15.2029 -15.1993 -15.0929 -15.0891 -7.2652 -7.2191 -6.9033 -6.7799 -6.6739 -6.6302 -6.4987 -6.4489 -3.2716 -3.2644 -2.2737 -2.2549 -2.0110 -1.9876 0.9445 0.9502 1.2360 1.2409 2.4503 2.4521 2.7319 2.7375 3.5134 3.5145 3.8786 3.8882 9.5165 9.5249 9.9310 9.9333 11.6671 11.6699 13.1961 13.1985 k = 0.4448-0.0393-0.4842 ( 2638 PWs) bands (ev): -23.1988 -23.1988 -20.1978 -20.1977 -15.2041 -15.2009 -15.0943 -15.0909 -7.2655 -7.2252 -6.8973 -6.7893 -6.6697 -6.6316 -6.5014 -6.4574 -3.2683 -3.2621 -2.2639 -2.2472 -2.0107 -1.9899 0.9495 0.9547 1.2294 1.2340 2.4490 2.4506 2.7450 2.7500 3.5262 3.5273 3.8793 3.8879 9.4963 9.5036 9.9005 9.9026 11.6641 11.6665 13.2104 13.2125 k = 0.4537-0.0401-0.4939 ( 2644 PWs) bands (ev): -23.1986 -23.1986 -20.1965 -20.1965 -15.2050 -15.2022 -15.0954 -15.0926 -7.2651 -7.2309 -6.8907 -6.7989 -6.6656 -6.6333 -6.5032 -6.4654 -3.2654 -3.2602 -2.2555 -2.2410 -2.0101 -1.9921 0.9542 0.9588 1.2238 1.2278 2.4479 2.4492 2.7565 2.7608 3.5378 3.5389 3.8794 3.8869 9.4790 9.4852 9.8742 9.8760 11.6614 11.6634 13.2223 13.2241 k = 0.4626-0.0409-0.5036 ( 2650 PWs) bands (ev): -23.1985 -23.1985 -20.1955 -20.1954 -15.2057 -15.2034 -15.0963 -15.0940 -7.2642 -7.2362 -6.8836 -6.8086 -6.6615 -6.6352 -6.5039 -6.4729 -3.2629 -3.2587 -2.2483 -2.2363 -2.0092 -1.9944 0.9585 0.9624 1.2191 1.2225 2.4469 2.4479 2.7663 2.7698 3.5481 3.5491 3.8792 3.8855 9.4648 9.4698 9.8522 9.8537 11.6591 11.6607 13.2319 13.2333 k = 0.5374 0.4169-0.0815 ( 2650 PWs) bands (ev): -23.1985 -23.1985 -20.1955 -20.1954 -15.2057 -15.2034 -15.0963 -15.0940 -7.2642 -7.2362 -6.8836 -6.8086 -6.6615 -6.6352 -6.5039 -6.4729 -3.2629 -3.2587 -2.2483 -2.2363 -2.0092 -1.9944 0.9585 0.9624 1.2191 1.2225 2.4469 2.4479 2.7663 2.7698 3.5481 3.5491 3.8792 3.8855 9.4648 9.4698 9.8522 9.8537 11.6591 11.6607 13.2319 13.2333 k = 0.5299 0.4251-0.0815 ( 2650 PWs) bands (ev): -23.1985 -23.1985 -20.1948 -20.1947 -15.2061 -15.2043 -15.0969 -15.0950 -7.2629 -7.2404 -6.8773 -6.8168 -6.6582 -6.6370 -6.5037 -6.4786 -3.2611 -3.2578 -2.2432 -2.2334 -2.0083 -1.9962 0.9616 0.9648 1.2159 1.2188 2.4462 2.4470 2.7731 2.7759 3.5554 3.5563 3.8790 3.8841 9.4552 9.4593 9.8371 9.8384 11.6575 11.6589 13.2383 13.2394 k = 0.5225 0.4332-0.0815 ( 2650 PWs) bands (ev): -23.1984 -23.1984 -20.1942 -20.1942 -15.2064 -15.2050 -15.0973 -15.0959 -7.2613 -7.2443 -6.8706 -6.8249 -6.6550 -6.6390 -6.5028 -6.4838 -3.2596 -3.2571 -2.2390 -2.2315 -2.0072 -1.9980 0.9643 0.9667 1.2135 1.2157 2.4456 2.4463 2.7786 2.7807 3.5613 3.5620 3.8788 3.8827 9.4479 9.4509 9.8254 9.8264 11.6563 11.6573 13.2432 13.2441 k = 0.5150 0.4414-0.0815 ( 2656 PWs) bands (ev): -23.1984 -23.1984 -20.1938 -20.1938 -15.2065 -15.2056 -15.0975 -15.0966 -7.2593 -7.2479 -6.8636 -6.8330 -6.6519 -6.6412 -6.5012 -6.4885 -3.2584 -3.2568 -2.2356 -2.2306 -2.0060 -1.9998 0.9663 0.9680 1.2119 1.2134 2.4453 2.4457 2.7826 2.7840 3.5657 3.5662 3.8787 3.8814 9.4428 9.4448 9.8170 9.8177 11.6555 11.6562 13.2467 13.2473 k = 0.5075 0.4496-0.0815 ( 2654 PWs) bands (ev): -23.1984 -23.1984 -20.1935 -20.1935 -15.2064 -15.2060 -15.0976 -15.0971 -7.2570 -7.2513 -6.8563 -6.8410 -6.6490 -6.6436 -6.4990 -6.4926 -3.2576 -3.2567 -2.2330 -2.2305 -2.0046 -2.0015 0.9678 0.9686 1.2110 1.2118 2.4451 2.4453 2.7851 2.7859 3.5684 3.5687 3.8790 3.8803 9.4399 9.4409 9.8120 9.8123 11.6551 11.6554 13.2488 13.2491 k = 0.5000 0.4578-0.0815 ( 2654 PWs) bands (ev): -23.1983 -23.1983 -20.1935 -20.1935 -15.2063 -15.2063 -15.0974 -15.0974 -7.2543 -7.2543 -6.8487 -6.8487 -6.6462 -6.6462 -6.4961 -6.4961 -3.2570 -3.2570 -2.2314 -2.2314 -2.0031 -2.0031 0.9685 0.9685 1.2110 1.2110 2.4451 2.4451 2.7862 2.7862 3.5695 3.5695 3.8795 3.8795 9.4393 9.4393 9.8105 9.8105 11.6551 11.6551 13.2496 13.2496 k = 0.5000 0.4578-0.0815 ( 2654 PWs) bands (ev): -23.1983 -23.1983 -20.1935 -20.1935 -15.2063 -15.2063 -15.0974 -15.0974 -7.2543 -7.2543 -6.8487 -6.8487 -6.6462 -6.6462 -6.4961 -6.4961 -3.2570 -3.2570 -2.2314 -2.2314 -2.0031 -2.0031 0.9685 0.9685 1.2110 1.2110 2.4451 2.4451 2.7862 2.7862 3.5695 3.5695 3.8795 3.8795 9.4393 9.4393 9.8105 9.8105 11.6551 11.6551 13.2496 13.2496 k = 0.5012 0.4588-0.0683 ( 2658 PWs) bands (ev): -23.1983 -23.1983 -20.1934 -20.1934 -15.2062 -15.2062 -15.0976 -15.0976 -7.2561 -7.2537 -6.8520 -6.8462 -6.6476 -6.6455 -6.4995 -6.4937 -3.2557 -3.2547 -2.2317 -2.2303 -2.0031 -2.0031 0.9682 0.9683 1.2106 1.2106 2.4459 2.4461 2.7866 2.7869 3.5696 3.5699 3.8797 3.8804 9.4385 9.4385 9.8093 9.8099 11.6518 11.6518 13.2510 13.2511 k = 0.5023 0.4599-0.0551 ( 2658 PWs) bands (ev): -23.1983 -23.1983 -20.1931 -20.1931 -15.2061 -15.2061 -15.0981 -15.0980 -7.2592 -7.2543 -6.8558 -6.8442 -6.6495 -6.6454 -6.5037 -6.4921 -3.2507 -3.2488 -2.2314 -2.2286 -2.0032 -2.0031 0.9675 0.9677 1.2094 1.2095 2.4487 2.4491 2.7880 2.7885 3.5703 3.5710 3.8811 3.8826 9.4362 9.4363 9.8065 9.8076 11.6420 11.6421 13.2551 13.2554 k = 0.5035 0.4610-0.0419 ( 2652 PWs) bands (ev): -23.1982 -23.1982 -20.1926 -20.1926 -15.2059 -15.2059 -15.0989 -15.0987 -7.2635 -7.2562 -6.8603 -6.8429 -6.6520 -6.6459 -6.5087 -6.4915 -3.2423 -3.2394 -2.2305 -2.2262 -2.0034 -2.0032 0.9662 0.9665 1.2074 1.2076 2.4533 2.4539 2.7904 2.7912 3.5716 3.5727 3.8836 3.8858 9.4324 9.4326 9.8021 9.8037 11.6258 11.6260 13.2620 13.2623 k = 0.5047 0.4620-0.0287 ( 2654 PWs) bands (ev): -23.1981 -23.1981 -20.1919 -20.1919 -15.2057 -15.2056 -15.1000 -15.0998 -7.2690 -7.2594 -6.8653 -6.8422 -6.6550 -6.6471 -6.5144 -6.4918 -3.2303 -3.2266 -2.2288 -2.2231 -2.0036 -2.0033 0.9646 0.9650 1.2047 1.2049 2.4597 2.4605 2.7938 2.7947 3.5735 3.5749 3.8873 3.8903 9.4271 9.4274 9.7959 9.7980 11.6035 11.6038 13.2715 13.2719 k = 0.5058 0.4631-0.0155 ( 2656 PWs) bands (ev): -23.1980 -23.1980 -20.1911 -20.1911 -15.2053 -15.2053 -15.1013 -15.1011 -7.2756 -7.2637 -6.8710 -6.8422 -6.6584 -6.6491 -6.5209 -6.4930 -3.2151 -3.2104 -2.2265 -2.2194 -2.0039 -2.0035 0.9626 0.9630 1.2012 1.2015 2.4678 2.4688 2.7980 2.7992 3.5760 3.5778 3.8921 3.8958 9.4204 9.4208 9.7880 9.7907 11.5753 11.5757 13.2833 13.2837 k = 0.5070 0.4642-0.0023 ( 2655 PWs) bands (ev): -23.1979 -23.1979 -20.1901 -20.1900 -15.2049 -15.2048 -15.1030 -15.1027 -7.2833 -7.2693 -6.8771 -6.8427 -6.6621 -6.6517 -6.5280 -6.4951 -3.1967 -3.1910 -2.2236 -2.2151 -2.0042 -2.0037 0.9603 0.9608 1.1971 1.1974 2.4777 2.4789 2.8031 2.8046 3.5791 3.5812 3.8980 3.9024 9.4124 9.4128 9.7783 9.7816 11.5416 11.5422 13.2972 13.2977 k = 0.5082 0.4653 0.0109 ( 2657 PWs) bands (ev): -23.1977 -23.1977 -20.1889 -20.1888 -15.2044 -15.2043 -15.1049 -15.1046 -7.2920 -7.2760 -6.8838 -6.8437 -6.6662 -6.6549 -6.5357 -6.4980 -3.1754 -3.1687 -2.2202 -2.2102 -2.0045 -2.0040 0.9577 0.9584 1.1923 1.1927 2.4891 2.4905 2.8090 2.8107 3.5828 3.5852 3.9050 3.9101 9.4030 9.4035 9.7670 9.7708 11.5028 11.5035 13.3130 13.3136 k = 0.5094 0.4663 0.0240 ( 2651 PWs) bands (ev): -23.1975 -23.1975 -20.1875 -20.1874 -15.2038 -15.2038 -15.1070 -15.1067 -7.3017 -7.2838 -6.8908 -6.8453 -6.6706 -6.6588 -6.5438 -6.5018 -3.1513 -3.1437 -2.2161 -2.2048 -2.0049 -2.0043 0.9551 0.9559 1.1870 1.1874 2.5019 2.5035 2.8156 2.8175 3.5870 3.5898 3.9130 3.9188 9.3924 9.3929 9.7539 9.7583 11.4593 11.4602 13.3305 13.3311 k = 0.5105 0.4674 0.0372 ( 2645 PWs) bands (ev): -23.1973 -23.1973 -20.1860 -20.1859 -15.2032 -15.2031 -15.1094 -15.1090 -7.3123 -7.2927 -6.8981 -6.8473 -6.6752 -6.6632 -6.5523 -6.5063 -3.1248 -3.1161 -2.2115 -2.1988 -2.0053 -2.0046 0.9525 0.9533 1.1811 1.1816 2.5162 2.5180 2.8229 2.8250 3.5919 3.5949 3.9220 3.9284 9.3806 9.3812 9.7391 9.7441 11.4115 11.4126 13.3495 13.3500 k = 0.5117 0.4685 0.0504 ( 2649 PWs) bands (ev): -23.1971 -23.1971 -20.1843 -20.1842 -15.2025 -15.2024 -15.1121 -15.1116 -7.3236 -7.3026 -6.9058 -6.8499 -6.6800 -6.6682 -6.5612 -6.5116 -3.0959 -3.0863 -2.2063 -2.1922 -2.0058 -2.0050 0.9499 0.9507 1.1748 1.1753 2.5317 2.5336 2.8307 2.8330 3.5973 3.6006 3.9319 3.9390 9.3676 9.3683 9.7225 9.7280 11.3600 11.3613 13.3696 13.3701 k = 0.5129 0.4695 0.0636 ( 2647 PWs) bands (ev): -23.1968 -23.1968 -20.1825 -20.1824 -15.2017 -15.2017 -15.1149 -15.1144 -7.3357 -7.3134 -6.9136 -6.8529 -6.6849 -6.6737 -6.5703 -6.5175 -3.0652 -3.0544 -2.2007 -2.1853 -2.0063 -2.0054 0.9474 0.9483 1.1680 1.1686 2.5483 2.5504 2.8389 2.8414 3.6033 3.6069 3.9427 3.9503 9.3537 9.3544 9.7041 9.7103 11.3052 11.3067 13.3906 13.3911 k = 0.5140 0.4706 0.0768 ( 2642 PWs) bands (ev): -23.1965 -23.1965 -20.1806 -20.1805 -15.2009 -15.2009 -15.1179 -15.1174 -7.3485 -7.3250 -6.9215 -6.8563 -6.6899 -6.6797 -6.5796 -6.5241 -3.0327 -3.0210 -2.1946 -2.1778 -2.0068 -2.0059 0.9452 0.9462 1.1610 1.1615 2.5660 2.5682 2.8475 2.8502 3.6098 3.6137 3.9543 3.9625 9.3389 9.3396 9.6839 9.6907 11.2477 11.2494 13.4125 13.4129 k = 0.5152 0.4717 0.0900 ( 2640 PWs) bands (ev): -23.1963 -23.1963 -20.1786 -20.1785 -15.2001 -15.2000 -15.1211 -15.1205 -7.3617 -7.3373 -6.9295 -6.8600 -6.6950 -6.6859 -6.5890 -6.5313 -2.9988 -2.9861 -2.1881 -2.1700 -2.0074 -2.0063 0.9434 0.9443 1.1536 1.1542 2.5845 2.5869 2.8564 2.8592 3.6169 3.6209 3.9667 3.9754 9.3232 9.3239 9.6620 9.6693 11.1878 11.1899 13.4349 13.4352 k = 0.5164 0.4728 0.1032 ( 2638 PWs) bands (ev): -23.1960 -23.1960 -20.1765 -20.1764 -15.1992 -15.1992 -15.1243 -15.1238 -7.3754 -7.3503 -6.9375 -6.8641 -6.7001 -6.6925 -6.5985 -6.5390 -2.9639 -2.9501 -2.1813 -2.1619 -2.0081 -2.0068 0.9419 0.9429 1.1461 1.1467 2.6038 2.6063 2.8654 2.8684 3.6245 3.6287 3.9797 3.9889 9.3069 9.3075 9.6382 9.6462 11.1263 11.1286 13.4577 13.4578 k = 0.5175 0.4738 0.1164 ( 2638 PWs) bands (ev): -23.1957 -23.1957 -20.1743 -20.1742 -15.1983 -15.1982 -15.1278 -15.1272 -7.3895 -7.3638 -6.9454 -6.8685 -6.7052 -6.6992 -6.6080 -6.5471 -2.9281 -2.9134 -2.1741 -2.1534 -2.0087 -2.0073 0.9410 0.9419 1.1384 1.1390 2.6237 2.6264 2.8746 2.8776 3.6325 3.6369 3.9933 4.0029 9.2899 9.2906 9.6127 9.6212 11.0635 11.0662 13.4806 13.4807 k = 0.5187 0.4749 0.1296 ( 2645 PWs) bands (ev): -23.1954 -23.1954 -20.1721 -20.1720 -15.1974 -15.1973 -15.1312 -15.1307 -7.4038 -7.3777 -6.9532 -6.8733 -6.7102 -6.7061 -6.6176 -6.5557 -2.8919 -2.8761 -2.1665 -2.1446 -2.0094 -2.0079 0.9405 0.9415 1.1306 1.1312 2.6442 2.6470 2.8837 2.8869 3.6410 3.6456 4.0073 4.0174 9.2725 9.2731 9.5855 9.5945 11.0001 11.0031 13.5035 13.5036 k = 0.5199 0.4760 0.1428 ( 2643 PWs) bands (ev): -23.1950 -23.1950 -20.1698 -20.1697 -15.1965 -15.1964 -15.1348 -15.1342 -7.4182 -7.3920 -6.9607 -6.8782 -6.7152 -6.7130 -6.6270 -6.5646 -2.8555 -2.8387 -2.1587 -2.1356 -2.0101 -2.0084 0.9406 0.9416 1.1228 1.1234 2.6650 2.6679 2.8928 2.8961 3.6499 3.6546 4.0218 4.0322 9.2547 9.2553 9.5565 9.5661 10.9365 10.9398 13.5262 13.5265 k = 0.5211 0.4770 0.1560 ( 2645 PWs) bands (ev): -23.1947 -23.1947 -20.1674 -20.1673 -15.1955 -15.1954 -15.1383 -15.1378 -7.4326 -7.4064 -6.9679 -6.8835 -6.7201 -6.7199 -6.6364 -6.5738 -2.8192 -2.8015 -2.1507 -2.1265 -2.0109 -2.0090 0.9414 0.9423 1.1150 1.1157 2.6862 2.6891 2.9017 2.9051 3.6592 3.6639 4.0365 4.0472 9.2366 9.2372 9.5259 9.5360 10.8733 10.8769 13.5486 13.5491 k = 0.5222 0.4781 0.1691 ( 2645 PWs) bands (ev): -23.1944 -23.1944 -20.1651 -20.1650 -15.1946 -15.1945 -15.1419 -15.1413 -7.4470 -7.4210 -6.9749 -6.8889 -6.7266 -6.7249 -6.6456 -6.5832 -2.7832 -2.7647 -2.1424 -2.1171 -2.0116 -2.0096 0.9427 0.9436 1.1074 1.1080 2.7075 2.7105 2.9104 2.9138 3.6687 3.6735 4.0514 4.0624 9.2185 9.2190 9.4938 9.5043 10.8109 10.8148 13.5705 13.5711 k = 0.5234 0.4792 0.1823 ( 2640 PWs) bands (ev): -23.1941 -23.1941 -20.1628 -20.1626 -15.1937 -15.1935 -15.1454 -15.1449 -7.4612 -7.4355 -6.9814 -6.8945 -6.7331 -6.7295 -6.6546 -6.5928 -2.7478 -2.7285 -2.1340 -2.1077 -2.0124 -2.0101 0.9447 0.9455 1.0998 1.1005 2.7288 2.7319 2.9189 2.9223 3.6785 3.6834 4.0664 4.0776 9.2004 9.2008 9.4603 9.4711 10.7498 10.7539 13.5918 13.5925 k = 0.5246 0.4802 0.1955 ( 2639 PWs) bands (ev): -23.1938 -23.1938 -20.1604 -20.1603 -15.1928 -15.1926 -15.1489 -15.1483 -7.4751 -7.4500 -6.9876 -6.9002 -6.7394 -6.7340 -6.6634 -6.6026 -2.7134 -2.6934 -2.1254 -2.0983 -2.0133 -2.0107 0.9473 0.9480 1.0925 1.0932 2.7501 2.7533 2.9270 2.9304 3.6885 3.6934 4.0813 4.0926 9.1824 9.1827 9.4256 9.4366 10.6905 10.6948 13.6122 13.6131 k = 0.5257 0.4813 0.2087 ( 2643 PWs) bands (ev): -23.1935 -23.1935 -20.1582 -20.1580 -15.1919 -15.1918 -15.1522 -15.1517 -7.4887 -7.4642 -6.9933 -6.9061 -6.7453 -6.7383 -6.6719 -6.6123 -2.6800 -2.6595 -2.1168 -2.0889 -2.0141 -2.0112 0.9505 0.9511 1.0854 1.0861 2.7712 2.7744 2.9347 2.9381 3.6987 3.7034 4.0960 4.1074 9.1647 9.1649 9.3898 9.4010 10.6332 10.6377 13.6317 13.6327 k = 0.5269 0.4824 0.2219 ( 2645 PWs) bands (ev): -23.1932 -23.1932 -20.1559 -20.1558 -15.1911 -15.1910 -15.1554 -15.1550 -7.5019 -7.4782 -6.9986 -6.9121 -6.7508 -6.7423 -6.6802 -6.6221 -2.6480 -2.6270 -2.1081 -2.0795 -2.0149 -2.0117 0.9542 0.9548 1.0787 1.0793 2.7920 2.7953 2.9421 2.9454 3.7088 3.7135 4.1105 4.1219 9.1473 9.1474 9.3533 9.3646 10.5785 10.5831 13.6501 13.6513 k = 0.5281 0.4835 0.2351 ( 2641 PWs) bands (ev): -23.1929 -23.1929 -20.1538 -20.1537 -15.1904 -15.1902 -15.1584 -15.1580 -7.5146 -7.4918 -7.0033 -6.9182 -6.7559 -6.7462 -6.6881 -6.6318 -2.6175 -2.5962 -2.0994 -2.0703 -2.0158 -2.0121 0.9584 0.9589 1.0722 1.0728 2.8124 2.8157 2.9489 2.9522 3.7189 3.7236 4.1245 4.1358 9.1303 9.1305 9.3163 9.3276 10.5264 10.5312 13.6675 13.6687 k = 0.5292 0.4845 0.2483 ( 2637 PWs) bands (ev): -23.1926 -23.1926 -20.1517 -20.1516 -15.1898 -15.1895 -15.1613 -15.1609 -7.5268 -7.5049 -7.0075 -6.9242 -6.7604 -6.7498 -6.6957 -6.6414 -2.5886 -2.5672 -2.0909 -2.0615 -2.0166 -2.0125 0.9631 0.9635 1.0661 1.0667 2.8323 2.8355 2.9554 2.9586 3.7290 3.7335 4.1380 4.1492 9.1139 9.1142 9.2794 9.2904 10.4774 10.4821 13.6836 13.6850 k = 0.5304 0.4856 0.2615 ( 2641 PWs) bands (ev): -23.1924 -23.1924 -20.1498 -20.1496 -15.1893 -15.1890 -15.1638 -15.1635 -7.5383 -7.5175 -7.0112 -6.9304 -6.7644 -6.7531 -6.7030 -6.6508 -2.5616 -2.5403 -2.0826 -2.0530 -2.0173 -2.0127 0.9681 0.9685 1.0605 1.0610 2.8515 2.8547 2.9613 2.9644 3.7388 3.7431 4.1508 4.1618 9.0980 9.0986 9.2428 9.2535 10.4315 10.4362 13.6986 13.7000 k = 0.5316 0.4867 0.2747 ( 2643 PWs) bands (ev): -23.1921 -23.1921 -20.1479 -20.1478 -15.1889 -15.1886 -15.1661 -15.1658 -7.5492 -7.5294 -7.0143 -6.9365 -6.7678 -6.7561 -6.7098 -6.6600 -2.5364 -2.5154 -2.0747 -2.0451 -2.0179 -2.0128 0.9734 0.9737 1.0552 1.0558 2.8700 2.8731 2.9667 2.9697 3.7484 3.7525 4.1628 4.1735 9.0830 9.0839 9.2071 9.2173 10.3888 10.3934 13.7124 13.7139 k = 0.5327 0.4877 0.2879 ( 2642 PWs) bands (ev): -23.1919 -23.1919 -20.1462 -20.1461 -15.1886 -15.1883 -15.1680 -15.1678 -7.5593 -7.5407 -7.0168 -6.9425 -6.7705 -6.7589 -6.7162 -6.6688 -2.5132 -2.4927 -2.0673 -2.0381 -2.0180 -2.0127 0.9790 0.9791 1.0505 1.0510 2.8876 2.8906 2.9716 2.9745 3.7576 3.7615 4.1739 4.1842 9.0686 9.0700 9.1728 9.1823 10.3495 10.3540 13.7251 13.7266 k = 0.5339 0.4888 0.3011 ( 2646 PWs) bands (ev): -23.1917 -23.1917 -20.1446 -20.1445 -15.1886 -15.1882 -15.1696 -15.1694 -7.5686 -7.5513 -7.0187 -6.9484 -6.7727 -6.7613 -6.7221 -6.6774 -2.4920 -2.4723 -2.0606 -2.0327 -2.0173 -2.0123 0.9846 0.9847 1.0463 1.0467 2.9041 2.9070 2.9760 2.9787 3.7663 3.7700 4.1840 4.1939 9.0551 9.0570 9.1405 9.1490 10.3136 10.3179 13.7368 13.7383 k = 0.5351 0.4899 0.3142 ( 2655 PWs) bands (ev): -23.1916 -23.1916 -20.1432 -20.1431 -15.1887 -15.1883 -15.1708 -15.1707 -7.5771 -7.5612 -7.0201 -6.9542 -6.7742 -6.7634 -6.7275 -6.6855 -2.4728 -2.4540 -2.0548 -2.0297 -2.0150 -2.0116 0.9902 0.9902 1.0426 1.0430 2.9195 2.9223 2.9799 2.9824 3.7746 3.7780 4.1929 4.2023 9.0422 9.0449 9.1108 9.1181 10.2811 10.2851 13.7475 13.7489 k = 0.5363 0.4910 0.3274 ( 2649 PWs) bands (ev): -23.1914 -23.1914 -20.1419 -20.1419 -15.1889 -15.1885 -15.1716 -15.1716 -7.5848 -7.5702 -7.0208 -6.9598 -6.7750 -6.7652 -6.7323 -6.6931 -2.4557 -2.4380 -2.0500 -2.0287 -2.0115 -2.0105 0.9957 0.9957 1.0395 1.0399 2.9337 2.9363 2.9833 2.9856 3.7823 3.7855 4.2006 4.2094 9.0299 9.0336 9.0846 9.0903 10.2520 10.2557 13.7574 13.7588 k = 0.5374 0.4920 0.3406 ( 2651 PWs) bands (ev): -23.1913 -23.1913 -20.1409 -20.1408 -15.1891 -15.1887 -15.1722 -15.1722 -7.5916 -7.5783 -7.0210 -6.9651 -6.7752 -6.7666 -6.7366 -6.7002 -2.4406 -2.4242 -2.0464 -2.0290 -2.0091 -2.0078 1.0009 1.0010 1.0370 1.0374 2.9464 2.9488 2.9862 2.9883 3.7893 3.7922 4.2070 4.2151 9.0178 9.0228 9.0626 9.0663 10.2262 10.2296 13.7666 13.7678 k = 0.5374 0.4920 0.3406 ( 2651 PWs) bands (ev): -23.1913 -23.1913 -20.1409 -20.1408 -15.1891 -15.1887 -15.1722 -15.1722 -7.5916 -7.5783 -7.0210 -6.9651 -6.7752 -6.7666 -6.7366 -6.7002 -2.4406 -2.4242 -2.0464 -2.0290 -2.0091 -2.0078 1.0009 1.0010 1.0370 1.0374 2.9464 2.9488 2.9862 2.9883 3.7893 3.7922 4.2070 4.2151 9.0178 9.0228 9.0626 9.0663 10.2262 10.2296 13.7666 13.7678 k = 0.5327 0.4877 0.3508 ( 2651 PWs) bands (ev): -23.1912 -23.1912 -20.1398 -20.1397 -15.1895 -15.1892 -15.1726 -15.1726 -7.5984 -7.5867 -7.0208 -6.9710 -6.7752 -6.7680 -6.7408 -6.7078 -2.4257 -2.4110 -2.0433 -2.0273 -2.0067 -2.0059 1.0059 1.0060 1.0354 1.0357 2.9587 2.9608 2.9902 2.9920 3.7967 3.7993 4.2132 4.2204 9.0013 9.0063 9.0435 9.0461 10.2004 10.2034 13.7766 13.7778 k = 0.5281 0.4835 0.3610 ( 2650 PWs) bands (ev): -23.1910 -23.1910 -20.1388 -20.1388 -15.1898 -15.1895 -15.1730 -15.1730 -7.6042 -7.5941 -7.0201 -6.9767 -6.7747 -6.7691 -6.7444 -6.7149 -2.4126 -2.3997 -2.0404 -2.0261 -2.0045 -2.0041 1.0101 1.0103 1.0342 1.0344 2.9694 2.9712 2.9938 2.9954 3.8033 3.8055 4.2188 4.2250 8.9866 8.9915 9.0269 9.0286 10.1780 10.1805 13.7850 13.7861 k = 0.5234 0.4792 0.3712 ( 2649 PWs) bands (ev): -23.1910 -23.1910 -20.1380 -20.1380 -15.1901 -15.1899 -15.1733 -15.1733 -7.6091 -7.6006 -7.0189 -6.9822 -6.7740 -6.7700 -6.7473 -6.7216 -2.4013 -2.3903 -2.0376 -2.0254 -2.0026 -2.0024 1.0134 1.0137 1.0335 1.0336 2.9785 2.9799 2.9971 2.9983 3.8090 3.8108 4.2236 4.2289 8.9740 8.9786 9.0128 9.0139 10.1589 10.1610 13.7918 13.7927 k = 0.5187 0.4749 0.3814 ( 2643 PWs) bands (ev): -23.1909 -23.1909 -20.1374 -20.1373 -15.1903 -15.1901 -15.1735 -15.1735 -7.6129 -7.6061 -7.0172 -6.9875 -6.7730 -6.7706 -6.7494 -6.7278 -2.3918 -2.3828 -2.0350 -2.0250 -2.0011 -2.0010 1.0159 1.0161 1.0333 1.0334 2.9857 2.9868 3.0002 3.0010 3.8137 3.8152 4.2276 4.2319 8.9635 8.9675 9.0014 9.0019 10.1433 10.1450 13.7972 13.7979 k = 0.5140 0.4706 0.3916 ( 2648 PWs) bands (ev): -23.1908 -23.1908 -20.1368 -20.1368 -15.1905 -15.1903 -15.1737 -15.1737 -7.6157 -7.6105 -7.0150 -6.9925 -6.7721 -6.7709 -6.7505 -6.7335 -2.3841 -2.3773 -2.0326 -2.0250 -1.9998 -1.9998 1.0175 1.0177 1.0335 1.0335 2.9911 2.9917 3.0030 3.0034 3.8175 3.8186 4.2309 4.2342 8.9554 8.9585 8.9925 8.9927 10.1312 10.1325 13.8012 13.8018 k = 0.5094 0.4663 0.4017 ( 2650 PWs) bands (ev): -23.1908 -23.1908 -20.1365 -20.1364 -15.1906 -15.1905 -15.1738 -15.1738 -7.6174 -7.6140 -7.0123 -6.9973 -6.7715 -6.7710 -6.7505 -6.7387 -2.3783 -2.3738 -2.0305 -2.0254 -1.9989 -1.9989 1.0184 1.0186 1.0339 1.0339 2.9946 2.9949 3.0054 3.0055 3.8202 3.8210 4.2335 4.2356 8.9496 8.9518 8.9861 8.9862 10.1225 10.1234 13.8040 13.8044 k = 0.5047 0.4620 0.4119 ( 2648 PWs) bands (ev): -23.1908 -23.1908 -20.1362 -20.1362 -15.1906 -15.1906 -15.1739 -15.1739 -7.6181 -7.6164 -7.0092 -7.0016 -6.7711 -6.7710 -6.7491 -6.7430 -2.3744 -2.3721 -2.0288 -2.0262 -1.9984 -1.9984 1.0189 1.0190 1.0343 1.0343 2.9966 2.9966 3.0070 3.0070 3.8220 3.8223 4.2352 4.2363 8.9464 8.9475 8.9823 8.9823 10.1175 10.1179 13.8058 13.8060 k = 0.5000 0.4578 0.4221 ( 2644 PWs) bands (ev): -23.1907 -23.1907 -20.1362 -20.1362 -15.1906 -15.1906 -15.1739 -15.1739 -7.6178 -7.6178 -7.0056 -7.0056 -6.7710 -6.7710 -6.7466 -6.7466 -2.3723 -2.3723 -2.0273 -2.0273 -1.9982 -1.9982 1.0191 1.0191 1.0344 1.0344 2.9972 2.9972 3.0076 3.0076 3.8227 3.8227 4.2361 4.2361 8.9457 8.9457 8.9810 8.9810 10.1159 10.1159 13.8064 13.8064 k = 0.5000-0.0442-0.0407 ( 2644 PWs) bands (ev): -23.2079 -23.2079 -20.2603 -20.2603 -15.1600 -15.1600 -14.9918 -14.9918 -7.1779 -7.1779 -6.7810 -6.7810 -6.6183 -6.6183 -6.2061 -6.2061 -3.3587 -3.3587 -2.9454 -2.9454 -1.9531 -1.9531 1.2642 1.2642 1.4575 1.4575 2.3808 2.3808 2.3968 2.3968 3.2559 3.2559 3.5703 3.5703 9.9570 9.9570 11.3900 11.3900 11.5575 11.5575 12.5768 12.5768 k = 0.5016-0.0346-0.0319 ( 2644 PWs) bands (ev): -23.2078 -23.2078 -20.2602 -20.2602 -15.1601 -15.1600 -14.9920 -14.9920 -7.1796 -7.1769 -6.7836 -6.7787 -6.6184 -6.6183 -6.2079 -6.2057 -3.3578 -3.3570 -2.9446 -2.9446 -1.9538 -1.9529 1.2638 1.2638 1.4567 1.4568 2.3810 2.3813 2.3974 2.3976 3.2564 3.2566 3.5706 3.5712 9.9560 9.9566 11.3876 11.3877 11.5562 11.5564 12.5781 12.5783 k = 0.5031-0.0251-0.0232 ( 2645 PWs) bands (ev): -23.2078 -23.2078 -20.2599 -20.2599 -15.1602 -15.1602 -14.9926 -14.9926 -7.1821 -7.1768 -6.7864 -6.7766 -6.6186 -6.6185 -6.2111 -6.2066 -3.3547 -3.3531 -2.9422 -2.9422 -1.9551 -1.9534 1.2626 1.2627 1.4545 1.4546 2.3818 2.3823 2.3995 2.3999 3.2581 3.2585 3.5718 3.5731 9.9535 9.9546 11.3807 11.3808 11.5527 11.5530 12.5821 12.5825 k = 0.5047-0.0156-0.0144 ( 2649 PWs) bands (ev): -23.2077 -23.2077 -20.2593 -20.2593 -15.1605 -15.1604 -14.9935 -14.9935 -7.1853 -7.1774 -6.7894 -6.7749 -6.6189 -6.6187 -6.2157 -6.2090 -3.3491 -3.3467 -2.9382 -2.9381 -1.9569 -1.9544 1.2607 1.2608 1.4507 1.4510 2.3831 2.3839 2.4030 2.4037 3.2609 3.2616 3.5742 3.5760 9.9494 9.9511 11.3691 11.3693 11.5469 11.5474 12.5889 12.5895 k = 0.5062-0.0060-0.0056 ( 2647 PWs) bands (ev): -23.2076 -23.2076 -20.2585 -20.2585 -15.1608 -15.1607 -14.9947 -14.9947 -7.1892 -7.1789 -6.7925 -6.7735 -6.6193 -6.6190 -6.2215 -6.2127 -3.3412 -3.3380 -2.9326 -2.9325 -1.9593 -1.9559 1.2580 1.2581 1.4456 1.4459 2.3851 2.3861 2.4080 2.4088 3.2649 3.2658 3.5775 3.5800 9.9439 9.9462 11.3531 11.3534 11.5390 11.5395 12.5983 12.5991 k = 0.5078 0.0035 0.0032 ( 2651 PWs) bands (ev): -23.2075 -23.2075 -20.2575 -20.2575 -15.1613 -15.1611 -14.9964 -14.9963 -7.1938 -7.1811 -6.7958 -6.7725 -6.6199 -6.6194 -6.2287 -6.2178 -3.3311 -3.3271 -2.9254 -2.9254 -1.9621 -1.9579 1.2546 1.2547 1.4391 1.4395 2.3877 2.3889 2.4144 2.4153 3.2700 3.2711 3.5819 3.5850 9.9369 9.9397 11.3325 11.3329 11.5287 11.5294 12.6104 12.6114 k = 0.5094 0.0130 0.0120 ( 2649 PWs) bands (ev): -23.2073 -23.2073 -20.2563 -20.2562 -15.1618 -15.1616 -14.9983 -14.9983 -7.1991 -7.1843 -6.7991 -6.7719 -6.6205 -6.6198 -6.2370 -6.2241 -3.3189 -3.3140 -2.9167 -2.9166 -1.9654 -1.9603 1.2504 1.2506 1.4313 1.4318 2.3909 2.3924 2.4220 2.4231 3.2762 3.2775 3.5873 3.5910 9.9284 9.9319 11.3076 11.3080 11.5164 11.5172 12.6250 12.6262 k = 0.5109 0.0226 0.0208 ( 2647 PWs) bands (ev): -23.2071 -23.2071 -20.2548 -20.2548 -15.1624 -15.1622 -15.0006 -15.0006 -7.2049 -7.1883 -6.8025 -6.7718 -6.6213 -6.6204 -6.2465 -6.2317 -3.3045 -3.2989 -2.9064 -2.9064 -1.9692 -1.9632 1.2456 1.2458 1.4225 1.4230 2.3948 2.3964 2.4308 2.4321 3.2835 3.2850 3.5937 3.5980 9.9186 9.9226 11.2785 11.2789 11.5019 11.5028 12.6421 12.6434 k = 0.5125 0.0321 0.0296 ( 2644 PWs) bands (ev): -23.2068 -23.2068 -20.2532 -20.2531 -15.1631 -15.1628 -15.0032 -15.0032 -7.2114 -7.1931 -6.8059 -6.7721 -6.6223 -6.6209 -6.2570 -6.2404 -3.2883 -3.2819 -2.8947 -2.8946 -1.9733 -1.9664 1.2400 1.2403 1.4126 1.4132 2.3993 2.4012 2.4408 2.4422 3.2918 3.2934 3.6011 3.6059 9.9073 9.9120 11.2451 11.2456 11.4853 11.4862 12.6615 12.6629 k = 0.5140 0.0416 0.0384 ( 2641 PWs) bands (ev): -23.2066 -23.2066 -20.2514 -20.2513 -15.1639 -15.1635 -15.0062 -15.0062 -7.2184 -7.1987 -6.8094 -6.7728 -6.6233 -6.6216 -6.2685 -6.2502 -3.2703 -3.2631 -2.8815 -2.8814 -1.9777 -1.9700 1.2338 1.2341 1.4017 1.4025 2.4046 2.4067 2.4518 2.4533 3.3010 3.3029 3.6094 3.6148 9.8948 9.9000 11.2078 11.2083 11.4667 11.4677 12.6831 12.6846 k = 0.5156 0.0512 0.0472 ( 2645 PWs) bands (ev): -23.2063 -23.2063 -20.2493 -20.2492 -15.1647 -15.1643 -15.0094 -15.0094 -7.2259 -7.2052 -6.8129 -6.7741 -6.6246 -6.6223 -6.2809 -6.2611 -3.2506 -3.2426 -2.8669 -2.8668 -1.9824 -1.9738 1.2270 1.2273 1.3901 1.3909 2.4106 2.4129 2.4637 2.4654 3.3112 3.3132 3.6187 3.6246 9.8809 9.8867 11.1666 11.1672 11.4461 11.4471 12.7068 12.7084 k = 0.5172 0.0607 0.0560 ( 2647 PWs) bands (ev): -23.2060 -23.2060 -20.2471 -20.2470 -15.1656 -15.1652 -15.0130 -15.0129 -7.2340 -7.2125 -6.8164 -6.7759 -6.6259 -6.6232 -6.2941 -6.2729 -3.2294 -3.2206 -2.8509 -2.8508 -1.9873 -1.9777 1.2196 1.2199 1.3778 1.3786 2.4174 2.4198 2.4764 2.4783 3.3222 3.3244 3.6288 3.6352 9.8658 9.8721 11.1218 11.1224 11.4236 11.4246 12.7325 12.7342 k = 0.5187 0.0703 0.0648 ( 2647 PWs) bands (ev): -23.2056 -23.2056 -20.2447 -20.2446 -15.1665 -15.1661 -15.0168 -15.0168 -7.2426 -7.2205 -6.8199 -6.7782 -6.6274 -6.6241 -6.3080 -6.2856 -3.2069 -3.1972 -2.8337 -2.8335 -1.9922 -1.9818 1.2116 1.2119 1.3649 1.3658 2.4250 2.4276 2.4899 2.4919 3.3340 3.3364 3.6398 3.6467 9.8494 9.8563 11.0735 11.0741 11.3993 11.4002 12.7600 12.7618 k = 0.5203 0.0798 0.0736 ( 2647 PWs) bands (ev): -23.2053 -23.2053 -20.2421 -20.2420 -15.1675 -15.1670 -15.0209 -15.0208 -7.2515 -7.2293 -6.8234 -6.7809 -6.6291 -6.6252 -6.3224 -6.2992 -3.1832 -3.1727 -2.8151 -2.8149 -1.9972 -1.9858 1.2032 1.2035 1.3515 1.3525 2.4334 2.4361 2.5041 2.5062 3.3465 3.3491 3.6516 3.6590 9.8319 9.8394 11.0220 11.0226 11.3732 11.3740 12.7892 12.7911 k = 0.5218 0.0893 0.0824 ( 2652 PWs) bands (ev): -23.2049 -23.2049 -20.2394 -20.2393 -15.1685 -15.1680 -15.0252 -15.0252 -7.2609 -7.2388 -6.8269 -6.7842 -6.6309 -6.6265 -6.3374 -6.3134 -3.1585 -3.1471 -2.7953 -2.7951 -2.0022 -1.9899 1.1943 1.1945 1.3378 1.3388 2.4426 2.4455 2.5189 2.5211 3.3597 3.3624 3.6641 3.6720 9.8133 9.8214 10.9674 10.9680 11.3453 11.3460 12.8200 12.8220 k = 0.5234 0.0989 0.0912 ( 2652 PWs) bands (ev): -23.2045 -23.2045 -20.2365 -20.2364 -15.1695 -15.1690 -15.0298 -15.0297 -7.2706 -7.2488 -6.8303 -6.7880 -6.6328 -6.6279 -6.3527 -6.3283 -3.1329 -3.1207 -2.7745 -2.7742 -2.0071 -1.9938 1.1850 1.1852 1.3238 1.3249 2.4527 2.4557 2.5342 2.5365 3.3735 3.3764 3.6775 3.6858 9.7936 9.8022 10.9100 10.9106 11.3158 11.3163 12.8523 12.8543 k = 0.5249 0.1084 0.1000 ( 2650 PWs) bands (ev): -23.2041 -23.2041 -20.2335 -20.2334 -15.1706 -15.1701 -15.0346 -15.0345 -7.2807 -7.2595 -6.8338 -6.7923 -6.6349 -6.6296 -6.3683 -6.3438 -3.1065 -3.0935 -2.7525 -2.7521 -2.0118 -1.9976 1.1753 1.1756 1.3096 1.3107 2.4636 2.4667 2.5499 2.5524 3.3878 3.3908 3.6915 3.7003 9.7729 9.7821 10.8500 10.8506 11.2849 11.2852 12.8858 12.8879 k = 0.5265 0.1179 0.1088 ( 2650 PWs) bands (ev): -23.2036 -23.2036 -20.2303 -20.2302 -15.1717 -15.1711 -15.0395 -15.0395 -7.2911 -7.2706 -6.8374 -6.7971 -6.6372 -6.6315 -6.3841 -6.3598 -3.0797 -3.0658 -2.7295 -2.7291 -2.0162 -2.0011 1.1654 1.1656 1.2953 1.2965 2.4753 2.4786 2.5661 2.5686 3.4025 3.4057 3.7063 3.7155 9.7512 9.7610 10.7877 10.7884 11.2525 11.2526 12.9205 12.9226 k = 0.5281 0.1275 0.1175 ( 2644 PWs) bands (ev): -23.2032 -23.2032 -20.2271 -20.2269 -15.1728 -15.1722 -15.0446 -15.0446 -7.3016 -7.2822 -6.8409 -6.8024 -6.6396 -6.6336 -6.3999 -6.3763 -3.0524 -3.0377 -2.7056 -2.7052 -2.0204 -2.0044 1.1553 1.1555 1.2811 1.2823 2.4879 2.4913 2.5825 2.5852 3.4176 3.4210 3.7216 3.7313 9.7287 9.7391 10.7234 10.7240 11.2186 11.2188 12.9562 12.9583 k = 0.5296 0.1370 0.1263 ( 2650 PWs) bands (ev): -23.2027 -23.2027 -20.2237 -20.2236 -15.1739 -15.1733 -15.0499 -15.0499 -7.3124 -7.2942 -6.8445 -6.8082 -6.6422 -6.6361 -6.4157 -6.3931 -3.0249 -3.0094 -2.6809 -2.6804 -2.0242 -2.0073 1.1450 1.1452 1.2669 1.2681 2.5013 2.5048 2.5992 2.6020 3.4331 3.4366 3.7376 3.7476 9.7053 9.7162 10.6572 10.6578 11.1834 11.1839 12.9928 12.9948 k = 0.5312 0.1466 0.1351 ( 2651 PWs) bands (ev): -23.2022 -23.2022 -20.2202 -20.2201 -15.1750 -15.1743 -15.0554 -15.0553 -7.3234 -7.3065 -6.8482 -6.8145 -6.6450 -6.6390 -6.4314 -6.4102 -2.9972 -2.9809 -2.6554 -2.6548 -2.0276 -2.0098 1.1346 1.1348 1.2528 1.2540 2.5154 2.5190 2.6162 2.6191 3.4487 3.4524 3.7541 3.7645 9.6811 9.6926 10.5895 10.5901 11.1471 11.1479 13.0300 13.0321 k = 0.5327 0.1561 0.1439 ( 2650 PWs) bands (ev): -23.2017 -23.2017 -20.2167 -20.2166 -15.1760 -15.1754 -15.0609 -15.0608 -7.3344 -7.3191 -6.8519 -6.8212 -6.6480 -6.6422 -6.4468 -6.4275 -2.9695 -2.9525 -2.6292 -2.6286 -2.0305 -2.0119 1.1242 1.1244 1.2389 1.2401 2.5303 2.5340 2.6333 2.6363 3.4646 3.4683 3.7712 3.7819 9.6563 9.6683 10.5205 10.5211 11.1099 11.1109 13.0679 13.0699 k = 0.5343 0.1656 0.1527 ( 2653 PWs) bands (ev): -23.2012 -23.2012 -20.2131 -20.2130 -15.1771 -15.1764 -15.0665 -15.0664 -7.3455 -7.3319 -6.8557 -6.8284 -6.6512 -6.6459 -6.4620 -6.4450 -2.9420 -2.9242 -2.6025 -2.6017 -2.0330 -2.0135 1.1139 1.1140 1.2252 1.2265 2.5459 2.5496 2.6505 2.6536 3.4806 3.4844 3.7887 3.7998 9.6307 9.6432 10.4504 10.4510 11.0718 11.0732 13.1061 13.1081 k = 0.5359 0.1752 0.1615 ( 2651 PWs) bands (ev): -23.2007 -23.2007 -20.2094 -20.2093 -15.1781 -15.1774 -15.0722 -15.0721 -7.3567 -7.3448 -6.8595 -6.8361 -6.6546 -6.6499 -6.4767 -6.4626 -2.9147 -2.8961 -2.5752 -2.5744 -2.0350 -2.0147 1.1037 1.1038 1.2119 1.2132 2.5621 2.5659 2.6677 2.6709 3.4966 3.5005 3.8067 3.8180 9.6046 9.6176 10.3796 10.3801 11.0331 11.0348 13.1446 13.1466 k = 0.5374 0.1847 0.1703 ( 2651 PWs) bands (ev): -23.2002 -23.2002 -20.2058 -20.2056 -15.1791 -15.1783 -15.0779 -15.0779 -7.3678 -7.3578 -6.8634 -6.8441 -6.6582 -6.6543 -6.4910 -6.4802 -2.8876 -2.8684 -2.5475 -2.5467 -2.0365 -2.0155 1.0936 1.0937 1.1988 1.2001 2.5790 2.5828 2.6850 2.6883 3.5126 3.5166 3.8251 3.8367 9.5780 9.5915 10.3083 10.3088 10.9938 10.9958 13.1832 13.1851 k = 0.5390 0.1942 0.1791 ( 2645 PWs) bands (ev): -23.1997 -23.1997 -20.2021 -20.2019 -15.1800 -15.1792 -15.0837 -15.0836 -7.3789 -7.3708 -6.8674 -6.8526 -6.6620 -6.6592 -6.5047 -6.4978 -2.8610 -2.8412 -2.5196 -2.5186 -2.0375 -2.0157 1.0839 1.0839 1.1862 1.1875 2.5963 2.6002 2.7023 2.7057 3.5285 3.5327 3.8439 3.8557 9.5510 9.5648 10.2367 10.2371 10.9541 10.9565 13.2218 13.2236 k = 0.5405 0.2038 0.1879 ( 2643 PWs) bands (ev): -23.1992 -23.1991 -20.1983 -20.1982 -15.1809 -15.1801 -15.0895 -15.0894 -7.3900 -7.3837 -6.8715 -6.8614 -6.6660 -6.6644 -6.5179 -6.5152 -2.8349 -2.8144 -2.4914 -2.4904 -2.0379 -2.0156 1.0744 1.0745 1.1739 1.1753 2.6141 2.6180 2.7195 2.7229 3.5444 3.5486 3.8629 3.8750 9.5235 9.5378 10.1650 10.1654 10.9143 10.9170 13.2601 13.2618 k = 0.5421 0.2133 0.1967 ( 2639 PWs) bands (ev): -23.1986 -23.1986 -20.1946 -20.1945 -15.1817 -15.1809 -15.0952 -15.0951 -7.4009 -7.3966 -6.8756 -6.8706 -6.6702 -6.6700 -6.5324 -6.5305 -2.8093 -2.7883 -2.4632 -2.4621 -2.0380 -2.0151 1.0653 1.0653 1.1621 1.1635 2.6323 2.6362 2.7366 2.7401 3.5600 3.5643 3.8823 3.8945 9.4959 9.5105 10.0937 10.0940 10.8743 10.8773 13.2979 13.2996 k = 0.5437 0.2228 0.2055 ( 2640 PWs) bands (ev): -23.1981 -23.1981 -20.1909 -20.1908 -15.1825 -15.1817 -15.1009 -15.1008 -7.4117 -7.4093 -6.8802 -6.8798 -6.6759 -6.6747 -6.5493 -6.5426 -2.7843 -2.7628 -2.4349 -2.4337 -2.0376 -2.0142 1.0566 1.0566 1.1508 1.1521 2.6508 2.6547 2.7535 2.7570 3.5755 3.5798 3.9018 3.9142 9.4680 9.4830 10.0227 10.0230 10.8344 10.8377 13.3352 13.3368 k = 0.5452 0.2324 0.2143 ( 2646 PWs) bands (ev): -23.1976 -23.1976 -20.1873 -20.1872 -15.1832 -15.1824 -15.1065 -15.1064 -7.4223 -7.4219 -6.8899 -6.8841 -6.6820 -6.6794 -6.5659 -6.5540 -2.7599 -2.7380 -2.4068 -2.4055 -2.0368 -2.0130 1.0483 1.0484 1.1400 1.1413 2.6694 2.6734 2.7702 2.7738 3.5907 3.5951 3.9214 3.9340 9.4400 9.4553 9.9525 9.9527 10.7946 10.7982 13.3718 13.3732 k = 0.5468 0.2419 0.2231 ( 2646 PWs) bands (ev): -23.1971 -23.1971 -20.1837 -20.1836 -15.1838 -15.1830 -15.1121 -15.1120 -7.4342 -7.4328 -6.8999 -6.8885 -6.6883 -6.6844 -6.5820 -6.5649 -2.7362 -2.7139 -2.3789 -2.3775 -2.0356 -2.0115 1.0406 1.0406 1.1296 1.1309 2.6882 2.6922 2.7866 2.7902 3.6056 3.6100 3.9412 3.9538 9.4120 9.4276 9.8832 9.8834 10.7552 10.7591 13.4074 13.4087 k = 0.5483 0.2515 0.2319 ( 2646 PWs) bands (ev): -23.1966 -23.1966 -20.1801 -20.1800 -15.1844 -15.1836 -15.1176 -15.1174 -7.4463 -7.4431 -6.9099 -6.8928 -6.6947 -6.6896 -6.5975 -6.5753 -2.7131 -2.6906 -2.3513 -2.3498 -2.0342 -2.0099 1.0334 1.0334 1.1198 1.1211 2.7070 2.7109 2.8028 2.8064 3.6201 3.6246 3.9610 3.9736 9.3842 9.4000 9.8152 9.8152 10.7163 10.7204 13.4419 13.4431 k = 0.5499 0.2610 0.2407 ( 2640 PWs) bands (ev): -23.1961 -23.1961 -20.1767 -20.1765 -15.1849 -15.1841 -15.1229 -15.1228 -7.4582 -7.4532 -6.9200 -6.8973 -6.7011 -6.6950 -6.6124 -6.5853 -2.6908 -2.6681 -2.3242 -2.3225 -2.0325 -2.0081 1.0267 1.0267 1.1106 1.1118 2.7257 2.7296 2.8186 2.8222 3.6343 3.6388 3.9807 3.9934 9.3566 9.3725 9.7485 9.7485 10.6780 10.6823 13.4751 13.4761 k = 0.5515 0.2705 0.2495 ( 2641 PWs) bands (ev): -23.1957 -23.1957 -20.1733 -20.1732 -15.1854 -15.1846 -15.1280 -15.1279 -7.4697 -7.4630 -6.9301 -6.9017 -6.7075 -6.7008 -6.6265 -6.5948 -2.6692 -2.6463 -2.2976 -2.2958 -2.0307 -2.0063 1.0207 1.0207 1.1018 1.1031 2.7442 2.7481 2.8339 2.8376 3.6480 3.6525 4.0003 4.0129 9.3293 9.3454 9.6833 9.6835 10.6404 10.6449 13.5069 13.5078 k = 0.5530 0.2801 0.2583 ( 2639 PWs) bands (ev): -23.1952 -23.1952 -20.1700 -20.1699 -15.1857 -15.1850 -15.1330 -15.1329 -7.4809 -7.4727 -6.9400 -6.9062 -6.7137 -6.7068 -6.6398 -6.6039 -2.6483 -2.6254 -2.2716 -2.2697 -2.0288 -2.0044 1.0152 1.0153 1.0937 1.0949 2.7625 2.7664 2.8489 2.8525 3.6614 3.6658 4.0196 4.0323 9.3024 9.3186 9.6201 9.6204 10.6036 10.6082 13.5371 13.5378 k = 0.5546 0.2896 0.2670 ( 2639 PWs) bands (ev): -23.1948 -23.1948 -20.1669 -20.1667 -15.1861 -15.1853 -15.1379 -15.1377 -7.4917 -7.4821 -6.9497 -6.9108 -6.7197 -6.7131 -6.6521 -6.6128 -2.6282 -2.6053 -2.2465 -2.2443 -2.0269 -2.0027 1.0104 1.0105 1.0861 1.0872 2.7804 2.7842 2.8633 2.8669 3.6742 3.6787 4.0386 4.0512 9.2761 9.2923 9.5589 9.5593 10.5677 10.5725 13.5655 13.5660 k = 0.5561 0.2991 0.2758 ( 2641 PWs) bands (ev): -23.1944 -23.1944 -20.1638 -20.1637 -15.1863 -15.1855 -15.1425 -15.1423 -7.5021 -7.4912 -6.9591 -6.9153 -6.7255 -6.7196 -6.6635 -6.6213 -2.6088 -2.5860 -2.2222 -2.2199 -2.0250 -2.0011 1.0062 1.0063 1.0790 1.0802 2.7979 2.8016 2.8772 2.8808 3.6866 3.6910 4.0573 4.0697 9.2505 9.2667 9.5000 9.5005 10.5329 10.5377 13.5921 13.5924 k = 0.5577 0.3087 0.2846 ( 2641 PWs) bands (ev): -23.1940 -23.1940 -20.1609 -20.1608 -15.1865 -15.1858 -15.1468 -15.1467 -7.5122 -7.5001 -6.9681 -6.9198 -6.7310 -6.7263 -6.6738 -6.6295 -2.5902 -2.5676 -2.1989 -2.1963 -2.0232 -1.9998 1.0027 1.0027 1.0725 1.0736 2.8148 2.8185 2.8905 2.8941 3.6984 3.7028 4.0753 4.0877 9.2257 9.2418 9.4435 9.4442 10.4992 10.5041 13.6168 13.6168 k = 0.5593 0.3182 0.2934 ( 2639 PWs) bands (ev): -23.1936 -23.1936 -20.1582 -20.1581 -15.1867 -15.1859 -15.1509 -15.1508 -7.5218 -7.5088 -6.9766 -6.9244 -6.7362 -6.7331 -6.6831 -6.6375 -2.5724 -2.5500 -2.1766 -2.1738 -2.0216 -1.9987 0.9997 0.9998 1.0666 1.0677 2.8311 2.8347 2.9032 2.9067 3.7098 3.7141 4.0928 4.1049 9.2018 9.2178 9.3898 9.3906 10.4667 10.4716 13.6392 13.6394 k = 0.5608 0.3277 0.3022 ( 2643 PWs) bands (ev): -23.1932 -23.1932 -20.1556 -20.1555 -15.1868 -15.1861 -15.1547 -15.1546 -7.5310 -7.5172 -6.9845 -6.9289 -6.7410 -6.7399 -6.6914 -6.6452 -2.5553 -2.5332 -2.1556 -2.1525 -2.0201 -1.9979 0.9974 0.9975 1.0613 1.0623 2.8467 2.8502 2.9152 2.9186 3.7205 3.7247 4.1095 4.1214 9.1790 9.1947 9.3389 9.3400 10.4356 10.4404 13.6596 13.6599 k = 0.5624 0.3373 0.3110 ( 2643 PWs) bands (ev): -23.1929 -23.1929 -20.1532 -20.1531 -15.1870 -15.1862 -15.1582 -15.1581 -7.5398 -7.5253 -6.9917 -6.9333 -6.7464 -6.7455 -6.6989 -6.6526 -2.5391 -2.5174 -2.1360 -2.1324 -2.0189 -1.9975 0.9957 0.9958 1.0565 1.0574 2.8615 2.8649 2.9265 2.9298 3.7307 3.7348 4.1254 4.1370 9.1572 9.1728 9.2911 9.2924 10.4058 10.4106 13.6779 13.6784 k = 0.5639 0.3468 0.3198 ( 2647 PWs) bands (ev): -23.1926 -23.1926 -20.1509 -20.1508 -15.1871 -15.1864 -15.1614 -15.1613 -7.5481 -7.5332 -6.9982 -6.9378 -6.7525 -6.7496 -6.7056 -6.6598 -2.5236 -2.5024 -2.1177 -2.1136 -2.0178 -1.9975 0.9945 0.9946 1.0522 1.0531 2.8755 2.8788 2.9370 2.9402 3.7402 3.7442 4.1403 4.1516 9.1367 9.1520 9.2466 9.2482 10.3775 10.3822 13.6942 13.6949 k = 0.5655 0.3564 0.3286 ( 2647 PWs) bands (ev): -23.1923 -23.1923 -20.1489 -20.1488 -15.1872 -15.1866 -15.1642 -15.1641 -7.5559 -7.5408 -7.0040 -6.9421 -6.7581 -6.7533 -6.7117 -6.6667 -2.5090 -2.4883 -2.1011 -2.0963 -2.0170 -1.9980 0.9940 0.9941 1.0485 1.0493 2.8886 2.8918 2.9467 2.9498 3.7492 3.7531 4.1541 4.1650 9.1174 9.1324 9.2057 9.2075 10.3507 10.3554 13.7086 13.7095 k = 0.5671 0.3659 0.3374 ( 2647 PWs) bands (ev): -23.1921 -23.1921 -20.1470 -20.1469 -15.1874 -15.1868 -15.1666 -15.1665 -7.5632 -7.5480 -7.0089 -6.9463 -6.7630 -6.7565 -6.7171 -6.6732 -2.4953 -2.4751 -2.0862 -2.0805 -2.0163 -1.9989 0.9939 0.9940 1.0453 1.0460 2.9008 2.9039 2.9555 2.9585 3.7575 3.7613 4.1666 4.1772 9.0993 9.1139 9.1688 9.1708 10.3256 10.3301 13.7213 13.7223 k = 0.5686 0.3754 0.3462 ( 2645 PWs) bands (ev): -23.1918 -23.1918 -20.1454 -20.1453 -15.1877 -15.1871 -15.1685 -15.1684 -7.5700 -7.5549 -7.0130 -6.9505 -6.7672 -6.7594 -6.7220 -6.6794 -2.4825 -2.4629 -2.0733 -2.0663 -2.0156 -2.0002 0.9944 0.9945 1.0426 1.0433 2.9120 2.9150 2.9635 2.9664 3.7652 3.7688 4.1778 4.1880 9.0821 9.0961 9.1364 9.1385 10.3021 10.3064 13.7325 13.7336 k = 0.5702 0.3850 0.3550 ( 2651 PWs) bands (ev): -23.1917 -23.1917 -20.1439 -20.1438 -15.1880 -15.1874 -15.1701 -15.1700 -7.5763 -7.5614 -7.0163 -6.9544 -6.7705 -6.7618 -6.7264 -6.6853 -2.4705 -2.4517 -2.0626 -2.0538 -2.0147 -2.0019 0.9954 0.9955 1.0405 1.0411 2.9222 2.9250 2.9706 2.9733 3.7722 3.7757 4.1876 4.1972 9.0655 9.0781 9.1098 9.1112 10.2804 10.2845 13.7424 13.7436 k = 0.5717 0.3945 0.3638 ( 2649 PWs) bands (ev): -23.1915 -23.1915 -20.1427 -20.1426 -15.1884 -15.1879 -15.1711 -15.1711 -7.5820 -7.5675 -7.0187 -6.9582 -6.7729 -6.7638 -6.7303 -6.6907 -2.4596 -2.4415 -2.0545 -2.0432 -2.0134 -2.0040 0.9968 0.9969 1.0388 1.0394 2.9313 2.9340 2.9768 2.9793 3.7786 3.7819 4.1957 4.2049 9.0491 9.0590 9.0895 9.0900 10.2605 10.2644 13.7512 13.7524 k = 0.5733 0.4040 0.3726 ( 2649 PWs) bands (ev): -23.1914 -23.1914 -20.1417 -20.1416 -15.1888 -15.1883 -15.1718 -15.1718 -7.5871 -7.5732 -7.0202 -6.9618 -6.7745 -6.7654 -6.7337 -6.6957 -2.4496 -2.4323 -2.0491 -2.0348 -2.0115 -2.0061 0.9986 0.9988 1.0377 1.0381 2.9394 2.9419 2.9819 2.9843 3.7842 3.7874 4.2022 4.2109 9.0328 9.0400 9.0736 9.0761 10.2424 10.2461 13.7592 13.7604 k = 0.5748 0.4136 0.3814 ( 2651 PWs) bands (ev): -23.1913 -23.1913 -20.1409 -20.1408 -15.1891 -15.1887 -15.1722 -15.1722 -7.5916 -7.5783 -7.0210 -6.9651 -6.7752 -6.7666 -6.7366 -6.7002 -2.4406 -2.4242 -2.0464 -2.0290 -2.0091 -2.0078 1.0009 1.0010 1.0370 1.0374 2.9464 2.9488 2.9862 2.9883 3.7893 3.7922 4.2070 4.2151 9.0178 9.0228 9.0626 9.0663 10.2262 10.2296 13.7666 13.7678 Writing output data file KClO3.save init_run : 2.69s CPU 12.11s WALL ( 1 calls) electrons : 369.56s CPU 376.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.41s CPU 1.96s WALL ( 1 calls) Called by electrons: c_bands : 369.55s CPU 375.39s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.98s WALL ( 1 calls) v_h : 0.01s CPU 0.02s WALL ( 1 calls) v_xc : 0.08s CPU 0.57s WALL ( 1 calls) newd : 0.32s CPU 0.51s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.16s WALL ( 310 calls) cegterg : 352.69s CPU 355.85s WALL ( 766 calls) Called by sum_band: Called by *egterg: h_psi : 136.18s CPU 143.07s WALL ( 13767 calls) s_psi : 15.50s CPU 16.04s WALL ( 13767 calls) g_psi : 0.30s CPU 0.44s WALL ( 12691 calls) cdiaghg : 148.74s CPU 146.26s WALL ( 13001 calls) cegterg:over : 30.05s CPU 27.24s WALL ( 12691 calls) cegterg:upda : 3.63s CPU 6.32s WALL ( 12691 calls) cegterg:last : 3.99s CPU 4.73s WALL ( 2006 calls) Called by h_psi: h_psi:vloc : 103.24s CPU 109.21s WALL ( 13767 calls) h_psi:vnl : 32.78s CPU 33.45s WALL ( 13767 calls) add_vuspsi : 9.03s CPU 12.14s WALL ( 13767 calls) General routines calbec : 23.71s CPU 21.16s WALL ( 13767 calls) fft : 0.36s CPU 1.17s WALL ( 19 calls) ffts : 0.16s CPU 0.58s WALL ( 4 calls) fftw : 98.96s CPU 103.83s WALL ( 992048 calls) interpolate : 0.17s CPU 0.59s WALL ( 4 calls) davcio : 0.03s CPU 1.60s WALL ( 620 calls) Parallel routines fft_scatter : 67.11s CPU 72.55s WALL ( 992071 calls) PWSCF : 6m47.59s CPU 7m53.44s WALL This run was terminated on: 21:18:50 10Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=