Program PWSCF v.5.1.1 starts on 11Oct2015 at 18:55: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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: ./TlBrO3.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 23 6 1214 584 91 Max 38 24 7 1219 599 97 Sum 1819 1121 333 58391 28361 4561 bravais-lattice index = 14 lattice parameter (alat) = 8.4093 a.u. unit-cell volume = 592.8880 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.409281 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.045363 celldm(5)= 0.045363 celldm(6)= 0.045363 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.045363 0.998971 0.000000 ) a(3) = ( 0.045363 0.043350 0.998030 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.045410 -0.043480 ) b(2) = ( 0.000000 1.001030 -0.043480 ) b(3) = ( 0.000000 0.000000 1.001974 ) 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 Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Br 7.00 79.90400 Br( 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= 292 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0138889 -0.0006307 -0.0006039), wk = 0.0034247 k( 3) = ( 0.0277778 -0.0012614 -0.0012078), wk = 0.0034247 k( 4) = ( 0.0416667 -0.0018921 -0.0018117), wk = 0.0034247 k( 5) = ( 0.0555556 -0.0025228 -0.0024156), wk = 0.0034247 k( 6) = ( 0.0694444 -0.0031535 -0.0030195), wk = 0.0034247 k( 7) = ( 0.0833333 -0.0037841 -0.0036233), wk = 0.0034247 k( 8) = ( 0.0972222 -0.0044148 -0.0042272), wk = 0.0034247 k( 9) = ( 0.1111111 -0.0050455 -0.0048311), wk = 0.0034247 k( 10) = ( 0.1250000 -0.0056762 -0.0054350), wk = 0.0034247 k( 11) = ( 0.1388889 -0.0063069 -0.0060389), wk = 0.0034247 k( 12) = ( 0.1527778 -0.0069376 -0.0066428), wk = 0.0034247 k( 13) = ( 0.1666667 -0.0075683 -0.0072467), wk = 0.0034247 k( 14) = ( 0.1805556 -0.0081990 -0.0078506), wk = 0.0034247 k( 15) = ( 0.1944444 -0.0088297 -0.0084545), wk = 0.0034247 k( 16) = ( 0.2083333 -0.0094604 -0.0090584), wk = 0.0034247 k( 17) = ( 0.2222222 -0.0100911 -0.0096623), wk = 0.0034247 k( 18) = ( 0.2361111 -0.0107217 -0.0102661), wk = 0.0034247 k( 19) = ( 0.2500000 -0.0113524 -0.0108700), wk = 0.0034247 k( 20) = ( 0.2638889 -0.0119831 -0.0114739), wk = 0.0034247 k( 21) = ( 0.2777778 -0.0126138 -0.0120778), wk = 0.0034247 k( 22) = ( 0.2916667 -0.0132445 -0.0126817), wk = 0.0034247 k( 23) = ( 0.3055556 -0.0138752 -0.0132856), wk = 0.0034247 k( 24) = ( 0.3194444 -0.0145059 -0.0138895), wk = 0.0034247 k( 25) = ( 0.3333333 -0.0151366 -0.0144934), wk = 0.0034247 k( 26) = ( 0.3472222 -0.0157673 -0.0150973), wk = 0.0034247 k( 27) = ( 0.3611111 -0.0163980 -0.0157012), wk = 0.0034247 k( 28) = ( 0.3750000 -0.0170287 -0.0163051), wk = 0.0034247 k( 29) = ( 0.3888889 -0.0176593 -0.0169090), wk = 0.0034247 k( 30) = ( 0.4027778 -0.0182900 -0.0175128), wk = 0.0034247 k( 31) = ( 0.4166667 -0.0189207 -0.0181167), wk = 0.0034247 k( 32) = ( 0.4305556 -0.0195514 -0.0187206), wk = 0.0034247 k( 33) = ( 0.4444444 -0.0201821 -0.0193245), wk = 0.0034247 k( 34) = ( 0.4583333 -0.0208128 -0.0199284), wk = 0.0034247 k( 35) = ( 0.4722222 -0.0214435 -0.0205323), wk = 0.0034247 k( 36) = ( 0.4861111 -0.0220742 -0.0211362), wk = 0.0034247 k( 37) = ( 0.5000000 -0.0227049 -0.0217401), wk = 0.0034247 k( 38) = ( 0.5000000 -0.0227049 -0.0217401), wk = 0.0034247 k( 39) = ( 0.5000000 -0.0129414 -0.0319368), wk = 0.0034247 k( 40) = ( 0.5000000 -0.0031779 -0.0421336), wk = 0.0034247 k( 41) = ( 0.5000000 0.0065855 -0.0523303), wk = 0.0034247 k( 42) = ( 0.5000000 0.0163490 -0.0625271), wk = 0.0034247 k( 43) = ( 0.5000000 0.0261124 -0.0727238), wk = 0.0034247 k( 44) = ( 0.5000000 0.0358759 -0.0829206), wk = 0.0034247 k( 45) = ( 0.5000000 0.0456394 -0.0931173), wk = 0.0034247 k( 46) = ( 0.5000000 0.0554028 -0.1033141), wk = 0.0034247 k( 47) = ( 0.5000000 0.0651663 -0.1135108), wk = 0.0034247 k( 48) = ( 0.5000000 0.0749297 -0.1237075), wk = 0.0034247 k( 49) = ( 0.5000000 0.0846932 -0.1339043), wk = 0.0034247 k( 50) = ( 0.5000000 0.0944567 -0.1441010), wk = 0.0034247 k( 51) = ( 0.5000000 0.1042201 -0.1542978), wk = 0.0034247 k( 52) = ( 0.5000000 0.1139836 -0.1644945), wk = 0.0034247 k( 53) = ( 0.5000000 0.1237470 -0.1746913), wk = 0.0034247 k( 54) = ( 0.5000000 0.1335105 -0.1848880), wk = 0.0034247 k( 55) = ( 0.5000000 0.1432740 -0.1950848), wk = 0.0034247 k( 56) = ( 0.5000000 0.1530374 -0.2052815), wk = 0.0034247 k( 57) = ( 0.5000000 0.1628009 -0.2154783), wk = 0.0034247 k( 58) = ( 0.5000000 0.1725643 -0.2256750), wk = 0.0034247 k( 59) = ( 0.5000000 0.1823278 -0.2358718), wk = 0.0034247 k( 60) = ( 0.5000000 0.1920913 -0.2460685), wk = 0.0034247 k( 61) = ( 0.5000000 0.2018547 -0.2562652), wk = 0.0034247 k( 62) = ( 0.5000000 0.2116182 -0.2664620), wk = 0.0034247 k( 63) = ( 0.5000000 0.2213817 -0.2766587), wk = 0.0034247 k( 64) = ( 0.5000000 0.2311451 -0.2868555), wk = 0.0034247 k( 65) = ( 0.5000000 0.2409086 -0.2970522), wk = 0.0034247 k( 66) = ( 0.5000000 0.2506720 -0.3072490), wk = 0.0034247 k( 67) = ( 0.5000000 0.2604355 -0.3174457), wk = 0.0034247 k( 68) = ( 0.5000000 0.2701990 -0.3276425), wk = 0.0034247 k( 69) = ( 0.5000000 0.2799624 -0.3378392), wk = 0.0034247 k( 70) = ( 0.5000000 0.2897259 -0.3480360), wk = 0.0034247 k( 71) = ( 0.5000000 0.2994893 -0.3582327), wk = 0.0034247 k( 72) = ( 0.5000000 0.3092528 -0.3684295), wk = 0.0034247 k( 73) = ( 0.5000000 0.3190163 -0.3786262), wk = 0.0034247 k( 74) = ( 0.5000000 0.3287797 -0.3888230), wk = 0.0034247 k( 75) = ( 0.5000000 0.3385432 -0.3990197), wk = 0.0034247 k( 76) = ( 0.5000000 0.3483067 -0.4092165), wk = 0.0034247 k( 77) = ( 0.5000000 0.3580701 -0.4194132), wk = 0.0034247 k( 78) = ( 0.5000000 0.3678336 -0.4296099), wk = 0.0034247 k( 79) = ( 0.5000000 0.3775970 -0.4398067), wk = 0.0034247 k( 80) = ( 0.5000000 0.3873605 -0.4500034), wk = 0.0034247 k( 81) = ( 0.5000000 0.3971240 -0.4602002), wk = 0.0034247 k( 82) = ( 0.5000000 0.4068874 -0.4703969), wk = 0.0034247 k( 83) = ( 0.5000000 0.4166509 -0.4805937), wk = 0.0034247 k( 84) = ( 0.5000000 0.4264143 -0.4907904), wk = 0.0034247 k( 85) = ( 0.5000000 0.4361778 -0.5009872), wk = 0.0034247 k( 86) = ( 0.5415897 0.4759218 0.4140268), wk = 0.0034247 k( 87) = ( 0.5332718 0.4762995 0.4227229), wk = 0.0034247 k( 88) = ( 0.5249538 0.4766772 0.4314189), wk = 0.0034247 k( 89) = ( 0.5166359 0.4770549 0.4401149), wk = 0.0034247 k( 90) = ( 0.5083179 0.4774327 0.4488110), wk = 0.0034247 k( 91) = ( 0.5000000 0.4778104 0.4575070), wk = 0.0034247 k( 92) = ( 0.5000000 0.4778104 0.4575070), wk = 0.0034247 k( 93) = ( 0.4915254 0.4697119 0.4497526), wk = 0.0034247 k( 94) = ( 0.4830508 0.4616134 0.4419983), wk = 0.0034247 k( 95) = ( 0.4745763 0.4535149 0.4342439), wk = 0.0034247 k( 96) = ( 0.4661017 0.4454164 0.4264896), wk = 0.0034247 k( 97) = ( 0.4576271 0.4373180 0.4187352), wk = 0.0034247 k( 98) = ( 0.4491525 0.4292195 0.4109809), wk = 0.0034247 k( 99) = ( 0.4406780 0.4211210 0.4032265), wk = 0.0034247 k( 100) = ( 0.4322034 0.4130225 0.3954722), wk = 0.0034247 k( 101) = ( 0.4237288 0.4049240 0.3877178), wk = 0.0034247 k( 102) = ( 0.4152542 0.3968256 0.3799634), wk = 0.0034247 k( 103) = ( 0.4067797 0.3887271 0.3722091), wk = 0.0034247 k( 104) = ( 0.3983051 0.3806286 0.3644547), wk = 0.0034247 k( 105) = ( 0.3898305 0.3725301 0.3567004), wk = 0.0034247 k( 106) = ( 0.3813559 0.3644316 0.3489460), wk = 0.0034247 k( 107) = ( 0.3728814 0.3563332 0.3411917), wk = 0.0034247 k( 108) = ( 0.3644068 0.3482347 0.3334373), wk = 0.0034247 k( 109) = ( 0.3559322 0.3401362 0.3256830), wk = 0.0034247 k( 110) = ( 0.3474576 0.3320377 0.3179286), wk = 0.0034247 k( 111) = ( 0.3389831 0.3239392 0.3101742), wk = 0.0034247 k( 112) = ( 0.3305085 0.3158408 0.3024199), wk = 0.0034247 k( 113) = ( 0.3220339 0.3077423 0.2946655), wk = 0.0034247 k( 114) = ( 0.3135593 0.2996438 0.2869112), wk = 0.0034247 k( 115) = ( 0.3050848 0.2915453 0.2791568), wk = 0.0034247 k( 116) = ( 0.2966102 0.2834468 0.2714025), wk = 0.0034247 k( 117) = ( 0.2881356 0.2753484 0.2636481), wk = 0.0034247 k( 118) = ( 0.2796610 0.2672499 0.2558938), wk = 0.0034247 k( 119) = ( 0.2711864 0.2591514 0.2481394), wk = 0.0034247 k( 120) = ( 0.2627119 0.2510529 0.2403850), wk = 0.0034247 k( 121) = ( 0.2542373 0.2429544 0.2326307), wk = 0.0034247 k( 122) = ( 0.2457627 0.2348559 0.2248763), wk = 0.0034247 k( 123) = ( 0.2372881 0.2267575 0.2171220), wk = 0.0034247 k( 124) = ( 0.2288136 0.2186590 0.2093676), wk = 0.0034247 k( 125) = ( 0.2203390 0.2105605 0.2016133), wk = 0.0034247 k( 126) = ( 0.2118644 0.2024620 0.1938589), wk = 0.0034247 k( 127) = ( 0.2033898 0.1943635 0.1861045), wk = 0.0034247 k( 128) = ( 0.1949153 0.1862651 0.1783502), wk = 0.0034247 k( 129) = ( 0.1864407 0.1781666 0.1705958), wk = 0.0034247 k( 130) = ( 0.1779661 0.1700681 0.1628415), wk = 0.0034247 k( 131) = ( 0.1694915 0.1619696 0.1550871), wk = 0.0034247 k( 132) = ( 0.1610169 0.1538711 0.1473328), wk = 0.0034247 k( 133) = ( 0.1525424 0.1457727 0.1395784), wk = 0.0034247 k( 134) = ( 0.1440678 0.1376742 0.1318241), wk = 0.0034247 k( 135) = ( 0.1355932 0.1295757 0.1240697), wk = 0.0034247 k( 136) = ( 0.1271186 0.1214772 0.1163153), wk = 0.0034247 k( 137) = ( 0.1186441 0.1133787 0.1085610), wk = 0.0034247 k( 138) = ( 0.1101695 0.1052803 0.1008066), wk = 0.0034247 k( 139) = ( 0.1016949 0.0971818 0.0930523), wk = 0.0034247 k( 140) = ( 0.0932203 0.0890833 0.0852979), wk = 0.0034247 k( 141) = ( 0.0847458 0.0809848 0.0775436), wk = 0.0034247 k( 142) = ( 0.0762712 0.0728863 0.0697892), wk = 0.0034247 k( 143) = ( 0.0677966 0.0647878 0.0620348), wk = 0.0034247 k( 144) = ( 0.0593220 0.0566894 0.0542805), wk = 0.0034247 k( 145) = ( 0.0508475 0.0485909 0.0465261), wk = 0.0034247 k( 146) = ( 0.0423729 0.0404924 0.0387718), wk = 0.0034247 k( 147) = ( 0.0338983 0.0323939 0.0310174), wk = 0.0034247 k( 148) = ( 0.0254237 0.0242954 0.0232631), wk = 0.0034247 k( 149) = ( 0.0169491 0.0161970 0.0155087), wk = 0.0034247 k( 150) = ( 0.0084746 0.0080985 0.0077544), wk = 0.0034247 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 153) = ( 0.0097797 -0.0004441 -0.0102242), wk = 0.0034247 k( 154) = ( 0.0195594 -0.0008882 -0.0204485), wk = 0.0034247 k( 155) = ( 0.0293391 -0.0013323 -0.0306727), wk = 0.0034247 k( 156) = ( 0.0391188 -0.0017764 -0.0408969), wk = 0.0034247 k( 157) = ( 0.0488985 -0.0022205 -0.0511211), wk = 0.0034247 k( 158) = ( 0.0586782 -0.0026646 -0.0613454), wk = 0.0034247 k( 159) = ( 0.0684579 -0.0031087 -0.0715696), wk = 0.0034247 k( 160) = ( 0.0782376 -0.0035527 -0.0817938), wk = 0.0034247 k( 161) = ( 0.0880173 -0.0039968 -0.0920181), wk = 0.0034247 k( 162) = ( 0.0977970 -0.0044409 -0.1022423), wk = 0.0034247 k( 163) = ( 0.1075767 -0.0048850 -0.1124665), wk = 0.0034247 k( 164) = ( 0.1173564 -0.0053291 -0.1226907), wk = 0.0034247 k( 165) = ( 0.1271361 -0.0057732 -0.1329150), wk = 0.0034247 k( 166) = ( 0.1369158 -0.0062173 -0.1431392), wk = 0.0034247 k( 167) = ( 0.1466955 -0.0066614 -0.1533634), wk = 0.0034247 k( 168) = ( 0.1564752 -0.0071055 -0.1635876), wk = 0.0034247 k( 169) = ( 0.1662548 -0.0075496 -0.1738119), wk = 0.0034247 k( 170) = ( 0.1760345 -0.0079937 -0.1840361), wk = 0.0034247 k( 171) = ( 0.1858142 -0.0084378 -0.1942603), wk = 0.0034247 k( 172) = ( 0.1955939 -0.0088819 -0.2044846), wk = 0.0034247 k( 173) = ( 0.2053736 -0.0093260 -0.2147088), wk = 0.0034247 k( 174) = ( 0.2151533 -0.0097701 -0.2249330), wk = 0.0034247 k( 175) = ( 0.2249330 -0.0102141 -0.2351572), wk = 0.0034247 k( 176) = ( 0.2347127 -0.0106582 -0.2453815), wk = 0.0034247 k( 177) = ( 0.2444924 -0.0111023 -0.2556057), wk = 0.0034247 k( 178) = ( 0.2542721 -0.0115464 -0.2658299), wk = 0.0034247 k( 179) = ( 0.2640518 -0.0119905 -0.2760542), wk = 0.0034247 k( 180) = ( 0.2738315 -0.0124346 -0.2862784), wk = 0.0034247 k( 181) = ( 0.2836112 -0.0128787 -0.2965026), wk = 0.0034247 k( 182) = ( 0.2933909 -0.0133228 -0.3067268), wk = 0.0034247 k( 183) = ( 0.3031706 -0.0137669 -0.3169511), wk = 0.0034247 k( 184) = ( 0.3129503 -0.0142110 -0.3271753), wk = 0.0034247 k( 185) = ( 0.3227300 -0.0146551 -0.3373995), wk = 0.0034247 k( 186) = ( 0.3325097 -0.0150992 -0.3476238), wk = 0.0034247 k( 187) = ( 0.3422894 -0.0155433 -0.3578480), wk = 0.0034247 k( 188) = ( 0.3520691 -0.0159874 -0.3680722), wk = 0.0034247 k( 189) = ( 0.3618488 -0.0164315 -0.3782964), wk = 0.0034247 k( 190) = ( 0.3716285 -0.0168756 -0.3885207), wk = 0.0034247 k( 191) = ( 0.3814082 -0.0173196 -0.3987449), wk = 0.0034247 k( 192) = ( 0.3911879 -0.0177637 -0.4089691), wk = 0.0034247 k( 193) = ( 0.4009676 -0.0182078 -0.4191933), wk = 0.0034247 k( 194) = ( 0.4107473 -0.0186519 -0.4294176), wk = 0.0034247 k( 195) = ( 0.4205270 -0.0190960 -0.4396418), wk = 0.0034247 k( 196) = ( 0.4303067 -0.0195401 -0.4498660), wk = 0.0034247 k( 197) = ( 0.4400864 -0.0199842 -0.4600903), wk = 0.0034247 k( 198) = ( 0.4498661 -0.0204283 -0.4703145), wk = 0.0034247 k( 199) = ( 0.4596458 -0.0208724 -0.4805387), wk = 0.0034247 k( 200) = ( 0.4694254 -0.0213165 -0.4907629), wk = 0.0034247 k( 201) = ( 0.4792051 -0.0217606 -0.5009872), wk = 0.0034247 k( 202) = ( 0.5207949 0.4560498 -0.0434802), wk = 0.0034247 k( 203) = ( 0.5138632 0.4633033 -0.0434802), wk = 0.0034247 k( 204) = ( 0.5069316 0.4705569 -0.0434802), wk = 0.0034247 k( 205) = ( 0.5000000 0.4778104 -0.0434802), wk = 0.0034247 k( 206) = ( 0.5000000 0.4778104 -0.0434802), wk = 0.0034247 k( 207) = ( 0.5006301 0.4784126 -0.0296163), wk = 0.0034247 k( 208) = ( 0.5012603 0.4790147 -0.0157525), wk = 0.0034247 k( 209) = ( 0.5018904 0.4796169 -0.0018886), wk = 0.0034247 k( 210) = ( 0.5025206 0.4802191 0.0119752), wk = 0.0034247 k( 211) = ( 0.5031507 0.4808213 0.0258391), wk = 0.0034247 k( 212) = ( 0.5037809 0.4814235 0.0397029), wk = 0.0034247 k( 213) = ( 0.5044110 0.4820257 0.0535668), wk = 0.0034247 k( 214) = ( 0.5050412 0.4826278 0.0674306), wk = 0.0034247 k( 215) = ( 0.5056713 0.4832300 0.0812945), wk = 0.0034247 k( 216) = ( 0.5063015 0.4838322 0.0951583), wk = 0.0034247 k( 217) = ( 0.5069316 0.4844344 0.1090222), wk = 0.0034247 k( 218) = ( 0.5075618 0.4850366 0.1228860), wk = 0.0034247 k( 219) = ( 0.5081919 0.4856387 0.1367499), wk = 0.0034247 k( 220) = ( 0.5088221 0.4862409 0.1506137), wk = 0.0034247 k( 221) = ( 0.5094522 0.4868431 0.1644776), wk = 0.0034247 k( 222) = ( 0.5100824 0.4874453 0.1783414), wk = 0.0034247 k( 223) = ( 0.5107125 0.4880475 0.1922053), wk = 0.0034247 k( 224) = ( 0.5113427 0.4886497 0.2060691), wk = 0.0034247 k( 225) = ( 0.5119728 0.4892518 0.2199330), wk = 0.0034247 k( 226) = ( 0.5126030 0.4898540 0.2337968), wk = 0.0034247 k( 227) = ( 0.5132331 0.4904562 0.2476607), wk = 0.0034247 k( 228) = ( 0.5138632 0.4910584 0.2615245), wk = 0.0034247 k( 229) = ( 0.5144934 0.4916606 0.2753884), wk = 0.0034247 k( 230) = ( 0.5151235 0.4922627 0.2892522), wk = 0.0034247 k( 231) = ( 0.5157537 0.4928649 0.3031161), wk = 0.0034247 k( 232) = ( 0.5163838 0.4934671 0.3169799), wk = 0.0034247 k( 233) = ( 0.5170140 0.4940693 0.3308438), wk = 0.0034247 k( 234) = ( 0.5176441 0.4946715 0.3447076), wk = 0.0034247 k( 235) = ( 0.5182743 0.4952737 0.3585715), wk = 0.0034247 k( 236) = ( 0.5189044 0.4958758 0.3724353), wk = 0.0034247 k( 237) = ( 0.5195346 0.4964780 0.3862992), wk = 0.0034247 k( 238) = ( 0.5201647 0.4970802 0.4001630), wk = 0.0034247 k( 239) = ( 0.5207949 0.4976824 0.4140268), wk = 0.0034247 k( 240) = ( 0.5207949 0.4976824 0.4140268), wk = 0.0034247 k( 241) = ( 0.5155962 0.4927144 0.4248969), wk = 0.0034247 k( 242) = ( 0.5103974 0.4877464 0.4357669), wk = 0.0034247 k( 243) = ( 0.5051987 0.4827784 0.4466370), wk = 0.0034247 k( 244) = ( 0.5000000 0.4778104 0.4575070), wk = 0.0034247 k( 245) = ( 0.5000000 -0.0227049 -0.0217401), wk = 0.0034247 k( 246) = ( 0.5008849 -0.0125387 -0.0120059), wk = 0.0034247 k( 247) = ( 0.5017698 -0.0023725 -0.0022717), wk = 0.0034247 k( 248) = ( 0.5026547 0.0077937 0.0074625), wk = 0.0034247 k( 249) = ( 0.5035395 0.0179598 0.0171967), wk = 0.0034247 k( 250) = ( 0.5044244 0.0281260 0.0269309), wk = 0.0034247 k( 251) = ( 0.5053093 0.0382922 0.0366651), wk = 0.0034247 k( 252) = ( 0.5061942 0.0484584 0.0463993), wk = 0.0034247 k( 253) = ( 0.5070791 0.0586246 0.0561335), wk = 0.0034247 k( 254) = ( 0.5079640 0.0687907 0.0658676), wk = 0.0034247 k( 255) = ( 0.5088489 0.0789569 0.0756018), wk = 0.0034247 k( 256) = ( 0.5097338 0.0891231 0.0853360), wk = 0.0034247 k( 257) = ( 0.5106186 0.0992893 0.0950702), wk = 0.0034247 k( 258) = ( 0.5115035 0.1094554 0.1048044), wk = 0.0034247 k( 259) = ( 0.5123884 0.1196216 0.1145386), wk = 0.0034247 k( 260) = ( 0.5132733 0.1297878 0.1242728), wk = 0.0034247 k( 261) = ( 0.5141582 0.1399540 0.1340070), wk = 0.0034247 k( 262) = ( 0.5150431 0.1501202 0.1437412), wk = 0.0034247 k( 263) = ( 0.5159280 0.1602863 0.1534754), wk = 0.0034247 k( 264) = ( 0.5168129 0.1704525 0.1632096), wk = 0.0034247 k( 265) = ( 0.5176977 0.1806187 0.1729438), wk = 0.0034247 k( 266) = ( 0.5185826 0.1907849 0.1826779), wk = 0.0034247 k( 267) = ( 0.5194675 0.2009511 0.1924121), wk = 0.0034247 k( 268) = ( 0.5203524 0.2111172 0.2021463), wk = 0.0034247 k( 269) = ( 0.5212373 0.2212834 0.2118805), wk = 0.0034247 k( 270) = ( 0.5221222 0.2314496 0.2216147), wk = 0.0034247 k( 271) = ( 0.5230071 0.2416158 0.2313489), wk = 0.0034247 k( 272) = ( 0.5238920 0.2517819 0.2410831), wk = 0.0034247 k( 273) = ( 0.5247768 0.2619481 0.2508173), wk = 0.0034247 k( 274) = ( 0.5256617 0.2721143 0.2605515), wk = 0.0034247 k( 275) = ( 0.5265466 0.2822805 0.2702857), wk = 0.0034247 k( 276) = ( 0.5274315 0.2924467 0.2800199), wk = 0.0034247 k( 277) = ( 0.5283164 0.3026128 0.2897541), wk = 0.0034247 k( 278) = ( 0.5292013 0.3127790 0.2994882), wk = 0.0034247 k( 279) = ( 0.5300862 0.3229452 0.3092224), wk = 0.0034247 k( 280) = ( 0.5309711 0.3331114 0.3189566), wk = 0.0034247 k( 281) = ( 0.5318560 0.3432776 0.3286908), wk = 0.0034247 k( 282) = ( 0.5327408 0.3534437 0.3384250), wk = 0.0034247 k( 283) = ( 0.5336257 0.3636099 0.3481592), wk = 0.0034247 k( 284) = ( 0.5345106 0.3737761 0.3578934), wk = 0.0034247 k( 285) = ( 0.5353955 0.3839423 0.3676276), wk = 0.0034247 k( 286) = ( 0.5362804 0.3941084 0.3773618), wk = 0.0034247 k( 287) = ( 0.5371653 0.4042746 0.3870960), wk = 0.0034247 k( 288) = ( 0.5380502 0.4144408 0.3968302), wk = 0.0034247 k( 289) = ( 0.5389351 0.4246070 0.4065644), wk = 0.0034247 k( 290) = ( 0.5398199 0.4347732 0.4162985), wk = 0.0034247 k( 291) = ( 0.5407048 0.4449393 0.4260327), wk = 0.0034247 k( 292) = ( 0.5415897 0.4551055 0.4357669), wk = 0.0034247 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0138889 0.0000000 0.0000000), wk = 0.0034247 k( 3) = ( 0.0277778 0.0000000 0.0000000), wk = 0.0034247 k( 4) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0034247 k( 5) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0034247 k( 6) = ( 0.0694444 0.0000000 0.0000000), wk = 0.0034247 k( 7) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0034247 k( 8) = ( 0.0972222 0.0000000 0.0000000), wk = 0.0034247 k( 9) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0034247 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0034247 k( 11) = ( 0.1388889 0.0000000 0.0000000), wk = 0.0034247 k( 12) = ( 0.1527778 0.0000000 0.0000000), wk = 0.0034247 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0034247 k( 14) = ( 0.1805556 0.0000000 0.0000000), wk = 0.0034247 k( 15) = ( 0.1944444 0.0000000 0.0000000), wk = 0.0034247 k( 16) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0034247 k( 17) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0034247 k( 18) = ( 0.2361111 0.0000000 0.0000000), wk = 0.0034247 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0034247 k( 20) = ( 0.2638889 0.0000000 0.0000000), wk = 0.0034247 k( 21) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0034247 k( 22) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0034247 k( 23) = ( 0.3055556 0.0000000 0.0000000), wk = 0.0034247 k( 24) = ( 0.3194444 0.0000000 0.0000000), wk = 0.0034247 k( 25) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0034247 k( 26) = ( 0.3472222 0.0000000 0.0000000), wk = 0.0034247 k( 27) = ( 0.3611111 0.0000000 0.0000000), wk = 0.0034247 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0034247 k( 29) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0034247 k( 30) = ( 0.4027778 0.0000000 0.0000000), wk = 0.0034247 k( 31) = ( 0.4166667 0.0000000 -0.0000000), wk = 0.0034247 k( 32) = ( 0.4305556 0.0000000 0.0000000), wk = 0.0034247 k( 33) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0034247 k( 34) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0034247 k( 35) = ( 0.4722222 0.0000000 0.0000000), wk = 0.0034247 k( 36) = ( 0.4861111 0.0000000 0.0000000), wk = 0.0034247 k( 37) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034247 k( 38) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034247 k( 39) = ( 0.5000000 0.0097534 -0.0097534), wk = 0.0034247 k( 40) = ( 0.5000000 0.0195068 -0.0195068), wk = 0.0034247 k( 41) = ( 0.5000000 0.0292602 -0.0292602), wk = 0.0034247 k( 42) = ( 0.5000000 0.0390136 -0.0390136), wk = 0.0034247 k( 43) = ( 0.5000000 0.0487670 -0.0487671), wk = 0.0034247 k( 44) = ( 0.5000000 0.0585205 -0.0585205), wk = 0.0034247 k( 45) = ( 0.5000000 0.0682739 -0.0682739), wk = 0.0034247 k( 46) = ( 0.5000000 0.0780273 -0.0780273), wk = 0.0034247 k( 47) = ( 0.5000000 0.0877807 -0.0877807), wk = 0.0034247 k( 48) = ( 0.5000000 0.0975341 -0.0975341), wk = 0.0034247 k( 49) = ( 0.5000000 0.1072875 -0.1072875), wk = 0.0034247 k( 50) = ( 0.5000000 0.1170409 -0.1170409), wk = 0.0034247 k( 51) = ( 0.5000000 0.1267943 -0.1267943), wk = 0.0034247 k( 52) = ( 0.5000000 0.1365477 -0.1365477), wk = 0.0034247 k( 53) = ( 0.5000000 0.1463011 -0.1463011), wk = 0.0034247 k( 54) = ( 0.5000000 0.1560546 -0.1560546), wk = 0.0034247 k( 55) = ( 0.5000000 0.1658080 -0.1658080), wk = 0.0034247 k( 56) = ( 0.5000000 0.1755614 -0.1755614), wk = 0.0034247 k( 57) = ( 0.5000000 0.1853148 -0.1853148), wk = 0.0034247 k( 58) = ( 0.5000000 0.1950682 -0.1950682), wk = 0.0034247 k( 59) = ( 0.5000000 0.2048216 -0.2048216), wk = 0.0034247 k( 60) = ( 0.5000000 0.2145750 -0.2145750), wk = 0.0034247 k( 61) = ( 0.5000000 0.2243284 -0.2243284), wk = 0.0034247 k( 62) = ( 0.5000000 0.2340819 -0.2340818), wk = 0.0034247 k( 63) = ( 0.5000000 0.2438353 -0.2438353), wk = 0.0034247 k( 64) = ( 0.5000000 0.2535887 -0.2535887), wk = 0.0034247 k( 65) = ( 0.5000000 0.2633421 -0.2633421), wk = 0.0034247 k( 66) = ( 0.5000000 0.2730955 -0.2730955), wk = 0.0034247 k( 67) = ( 0.5000000 0.2828489 -0.2828489), wk = 0.0034247 k( 68) = ( 0.5000000 0.2926023 -0.2926023), wk = 0.0034247 k( 69) = ( 0.5000000 0.3023557 -0.3023557), wk = 0.0034247 k( 70) = ( 0.5000000 0.3121091 -0.3121091), wk = 0.0034247 k( 71) = ( 0.5000000 0.3218625 -0.3218625), wk = 0.0034247 k( 72) = ( 0.5000000 0.3316159 -0.3316159), wk = 0.0034247 k( 73) = ( 0.5000000 0.3413694 -0.3413694), wk = 0.0034247 k( 74) = ( 0.5000000 0.3511228 -0.3511228), wk = 0.0034247 k( 75) = ( 0.5000000 0.3608762 -0.3608762), wk = 0.0034247 k( 76) = ( 0.5000000 0.3706296 -0.3706296), wk = 0.0034247 k( 77) = ( 0.5000000 0.3803830 -0.3803830), wk = 0.0034247 k( 78) = ( 0.5000000 0.3901364 -0.3901364), wk = 0.0034247 k( 79) = ( 0.5000000 0.3998898 -0.3998898), wk = 0.0034247 k( 80) = ( 0.5000000 0.4096432 -0.4096432), wk = 0.0034247 k( 81) = ( 0.5000000 0.4193966 -0.4193966), wk = 0.0034247 k( 82) = ( 0.5000000 0.4291501 -0.4291500), wk = 0.0034247 k( 83) = ( 0.5000000 0.4389035 -0.4389035), wk = 0.0034247 k( 84) = ( 0.5000000 0.4486569 -0.4486569), wk = 0.0034247 k( 85) = ( 0.5000000 0.4584103 -0.4584103), wk = 0.0034247 k( 86) = ( 0.5415897 0.5000000 0.4584103), wk = 0.0034247 k( 87) = ( 0.5332718 0.5000000 0.4667282), wk = 0.0034247 k( 88) = ( 0.5249538 0.5000000 0.4750462), wk = 0.0034247 k( 89) = ( 0.5166359 0.5000000 0.4833641), wk = 0.0034247 k( 90) = ( 0.5083179 0.5000000 0.4916821), wk = 0.0034247 k( 91) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 92) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 93) = ( 0.4915254 0.4915254 0.4915254), wk = 0.0034247 k( 94) = ( 0.4830508 0.4830509 0.4830508), wk = 0.0034247 k( 95) = ( 0.4745763 0.4745763 0.4745763), wk = 0.0034247 k( 96) = ( 0.4661017 0.4661017 0.4661017), wk = 0.0034247 k( 97) = ( 0.4576271 0.4576271 0.4576271), wk = 0.0034247 k( 98) = ( 0.4491525 0.4491525 0.4491525), wk = 0.0034247 k( 99) = ( 0.4406780 0.4406780 0.4406780), wk = 0.0034247 k( 100) = ( 0.4322034 0.4322034 0.4322034), wk = 0.0034247 k( 101) = ( 0.4237288 0.4237288 0.4237288), wk = 0.0034247 k( 102) = ( 0.4152542 0.4152542 0.4152542), wk = 0.0034247 k( 103) = ( 0.4067797 0.4067797 0.4067797), wk = 0.0034247 k( 104) = ( 0.3983051 0.3983051 0.3983051), wk = 0.0034247 k( 105) = ( 0.3898305 0.3898305 0.3898305), wk = 0.0034247 k( 106) = ( 0.3813559 0.3813559 0.3813559), wk = 0.0034247 k( 107) = ( 0.3728814 0.3728814 0.3728814), wk = 0.0034247 k( 108) = ( 0.3644068 0.3644068 0.3644068), wk = 0.0034247 k( 109) = ( 0.3559322 0.3559322 0.3559322), wk = 0.0034247 k( 110) = ( 0.3474576 0.3474576 0.3474576), wk = 0.0034247 k( 111) = ( 0.3389831 0.3389831 0.3389831), wk = 0.0034247 k( 112) = ( 0.3305085 0.3305085 0.3305085), wk = 0.0034247 k( 113) = ( 0.3220339 0.3220339 0.3220339), wk = 0.0034247 k( 114) = ( 0.3135593 0.3135593 0.3135593), wk = 0.0034247 k( 115) = ( 0.3050848 0.3050848 0.3050847), wk = 0.0034247 k( 116) = ( 0.2966102 0.2966102 0.2966102), wk = 0.0034247 k( 117) = ( 0.2881356 0.2881356 0.2881356), wk = 0.0034247 k( 118) = ( 0.2796610 0.2796610 0.2796610), wk = 0.0034247 k( 119) = ( 0.2711864 0.2711864 0.2711864), wk = 0.0034247 k( 120) = ( 0.2627119 0.2627119 0.2627119), wk = 0.0034247 k( 121) = ( 0.2542373 0.2542373 0.2542373), wk = 0.0034247 k( 122) = ( 0.2457627 0.2457627 0.2457627), wk = 0.0034247 k( 123) = ( 0.2372881 0.2372881 0.2372881), wk = 0.0034247 k( 124) = ( 0.2288136 0.2288136 0.2288136), wk = 0.0034247 k( 125) = ( 0.2203390 0.2203390 0.2203390), wk = 0.0034247 k( 126) = ( 0.2118644 0.2118644 0.2118644), wk = 0.0034247 k( 127) = ( 0.2033898 0.2033898 0.2033898), wk = 0.0034247 k( 128) = ( 0.1949153 0.1949153 0.1949153), wk = 0.0034247 k( 129) = ( 0.1864407 0.1864407 0.1864407), wk = 0.0034247 k( 130) = ( 0.1779661 0.1779661 0.1779661), wk = 0.0034247 k( 131) = ( 0.1694915 0.1694915 0.1694915), wk = 0.0034247 k( 132) = ( 0.1610169 0.1610170 0.1610169), wk = 0.0034247 k( 133) = ( 0.1525424 0.1525424 0.1525424), wk = 0.0034247 k( 134) = ( 0.1440678 0.1440678 0.1440678), wk = 0.0034247 k( 135) = ( 0.1355932 0.1355932 0.1355932), wk = 0.0034247 k( 136) = ( 0.1271186 0.1271186 0.1271186), wk = 0.0034247 k( 137) = ( 0.1186441 0.1186441 0.1186441), wk = 0.0034247 k( 138) = ( 0.1101695 0.1101695 0.1101695), wk = 0.0034247 k( 139) = ( 0.1016949 0.1016949 0.1016949), wk = 0.0034247 k( 140) = ( 0.0932203 0.0932203 0.0932203), wk = 0.0034247 k( 141) = ( 0.0847458 0.0847458 0.0847458), wk = 0.0034247 k( 142) = ( 0.0762712 0.0762712 0.0762712), wk = 0.0034247 k( 143) = ( 0.0677966 0.0677966 0.0677966), wk = 0.0034247 k( 144) = ( 0.0593220 0.0593220 0.0593220), wk = 0.0034247 k( 145) = ( 0.0508475 0.0508475 0.0508475), wk = 0.0034247 k( 146) = ( 0.0423729 0.0423729 0.0423729), wk = 0.0034247 k( 147) = ( 0.0338983 0.0338983 0.0338983), wk = 0.0034247 k( 148) = ( 0.0254237 0.0254237 0.0254237), wk = 0.0034247 k( 149) = ( 0.0169491 0.0169491 0.0169491), wk = 0.0034247 k( 150) = ( 0.0084746 0.0084746 0.0084746), wk = 0.0034247 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 153) = ( 0.0097797 0.0000000 -0.0097797), wk = 0.0034247 k( 154) = ( 0.0195594 0.0000000 -0.0195594), wk = 0.0034247 k( 155) = ( 0.0293391 0.0000000 -0.0293391), wk = 0.0034247 k( 156) = ( 0.0391188 0.0000000 -0.0391188), wk = 0.0034247 k( 157) = ( 0.0488985 0.0000000 -0.0488985), wk = 0.0034247 k( 158) = ( 0.0586782 0.0000000 -0.0586782), wk = 0.0034247 k( 159) = ( 0.0684579 0.0000000 -0.0684579), wk = 0.0034247 k( 160) = ( 0.0782376 0.0000000 -0.0782376), wk = 0.0034247 k( 161) = ( 0.0880173 0.0000000 -0.0880173), wk = 0.0034247 k( 162) = ( 0.0977970 0.0000000 -0.0977970), wk = 0.0034247 k( 163) = ( 0.1075767 0.0000000 -0.1075767), wk = 0.0034247 k( 164) = ( 0.1173564 0.0000000 -0.1173564), wk = 0.0034247 k( 165) = ( 0.1271361 0.0000000 -0.1271361), wk = 0.0034247 k( 166) = ( 0.1369158 0.0000000 -0.1369158), wk = 0.0034247 k( 167) = ( 0.1466955 0.0000000 -0.1466954), wk = 0.0034247 k( 168) = ( 0.1564752 0.0000000 -0.1564752), wk = 0.0034247 k( 169) = ( 0.1662548 0.0000000 -0.1662548), wk = 0.0034247 k( 170) = ( 0.1760345 0.0000000 -0.1760345), wk = 0.0034247 k( 171) = ( 0.1858142 0.0000000 -0.1858142), wk = 0.0034247 k( 172) = ( 0.1955939 0.0000000 -0.1955939), wk = 0.0034247 k( 173) = ( 0.2053736 0.0000000 -0.2053736), wk = 0.0034247 k( 174) = ( 0.2151533 0.0000000 -0.2151533), wk = 0.0034247 k( 175) = ( 0.2249330 0.0000000 -0.2249330), wk = 0.0034247 k( 176) = ( 0.2347127 0.0000000 -0.2347127), wk = 0.0034247 k( 177) = ( 0.2444924 0.0000000 -0.2444924), wk = 0.0034247 k( 178) = ( 0.2542721 0.0000000 -0.2542721), wk = 0.0034247 k( 179) = ( 0.2640518 0.0000000 -0.2640518), wk = 0.0034247 k( 180) = ( 0.2738315 0.0000000 -0.2738315), wk = 0.0034247 k( 181) = ( 0.2836112 0.0000000 -0.2836112), wk = 0.0034247 k( 182) = ( 0.2933909 0.0000000 -0.2933909), wk = 0.0034247 k( 183) = ( 0.3031706 0.0000000 -0.3031706), wk = 0.0034247 k( 184) = ( 0.3129503 0.0000000 -0.3129503), wk = 0.0034247 k( 185) = ( 0.3227300 0.0000000 -0.3227300), wk = 0.0034247 k( 186) = ( 0.3325097 0.0000000 -0.3325097), wk = 0.0034247 k( 187) = ( 0.3422894 0.0000000 -0.3422894), wk = 0.0034247 k( 188) = ( 0.3520691 0.0000000 -0.3520691), wk = 0.0034247 k( 189) = ( 0.3618488 0.0000000 -0.3618488), wk = 0.0034247 k( 190) = ( 0.3716285 0.0000000 -0.3716285), wk = 0.0034247 k( 191) = ( 0.3814082 0.0000000 -0.3814082), wk = 0.0034247 k( 192) = ( 0.3911879 0.0000000 -0.3911879), wk = 0.0034247 k( 193) = ( 0.4009676 0.0000000 -0.4009676), wk = 0.0034247 k( 194) = ( 0.4107473 0.0000000 -0.4107473), wk = 0.0034247 k( 195) = ( 0.4205270 0.0000000 -0.4205270), wk = 0.0034247 k( 196) = ( 0.4303067 0.0000000 -0.4303067), wk = 0.0034247 k( 197) = ( 0.4400864 0.0000000 -0.4400863), wk = 0.0034247 k( 198) = ( 0.4498661 0.0000000 -0.4498660), wk = 0.0034247 k( 199) = ( 0.4596458 0.0000000 -0.4596458), wk = 0.0034247 k( 200) = ( 0.4694254 0.0000000 -0.4694254), wk = 0.0034247 k( 201) = ( 0.4792051 0.0000000 -0.4792051), wk = 0.0034247 k( 202) = ( 0.5207949 0.4792051 0.0000000), wk = 0.0034247 k( 203) = ( 0.5138632 0.4861368 0.0000000), wk = 0.0034247 k( 204) = ( 0.5069316 0.4930684 0.0000000), wk = 0.0034247 k( 205) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034247 k( 206) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034247 k( 207) = ( 0.5006301 0.5006301 0.0138912), wk = 0.0034247 k( 208) = ( 0.5012603 0.5012603 0.0277824), wk = 0.0034247 k( 209) = ( 0.5018904 0.5018904 0.0416737), wk = 0.0034247 k( 210) = ( 0.5025206 0.5025206 0.0555649), wk = 0.0034247 k( 211) = ( 0.5031507 0.5031507 0.0694561), wk = 0.0034247 k( 212) = ( 0.5037809 0.5037809 0.0833473), wk = 0.0034247 k( 213) = ( 0.5044110 0.5044110 0.0972385), wk = 0.0034247 k( 214) = ( 0.5050412 0.5050412 0.1111298), wk = 0.0034247 k( 215) = ( 0.5056713 0.5056713 0.1250210), wk = 0.0034247 k( 216) = ( 0.5063015 0.5063015 0.1389122), wk = 0.0034247 k( 217) = ( 0.5069316 0.5069316 0.1528034), wk = 0.0034247 k( 218) = ( 0.5075618 0.5075618 0.1666946), wk = 0.0034247 k( 219) = ( 0.5081919 0.5081919 0.1805859), wk = 0.0034247 k( 220) = ( 0.5088221 0.5088221 0.1944771), wk = 0.0034247 k( 221) = ( 0.5094522 0.5094522 0.2083683), wk = 0.0034247 k( 222) = ( 0.5100824 0.5100824 0.2222595), wk = 0.0034247 k( 223) = ( 0.5107125 0.5107125 0.2361507), wk = 0.0034247 k( 224) = ( 0.5113427 0.5113427 0.2500420), wk = 0.0034247 k( 225) = ( 0.5119728 0.5119728 0.2639332), wk = 0.0034247 k( 226) = ( 0.5126030 0.5126030 0.2778244), wk = 0.0034247 k( 227) = ( 0.5132331 0.5132331 0.2917156), wk = 0.0034247 k( 228) = ( 0.5138632 0.5138632 0.3056068), wk = 0.0034247 k( 229) = ( 0.5144934 0.5144934 0.3194981), wk = 0.0034247 k( 230) = ( 0.5151235 0.5151235 0.3333893), wk = 0.0034247 k( 231) = ( 0.5157537 0.5157537 0.3472805), wk = 0.0034247 k( 232) = ( 0.5163838 0.5163838 0.3611717), wk = 0.0034247 k( 233) = ( 0.5170140 0.5170140 0.3750630), wk = 0.0034247 k( 234) = ( 0.5176441 0.5176441 0.3889542), wk = 0.0034247 k( 235) = ( 0.5182743 0.5182743 0.4028454), wk = 0.0034247 k( 236) = ( 0.5189044 0.5189044 0.4167366), wk = 0.0034247 k( 237) = ( 0.5195346 0.5195346 0.4306278), wk = 0.0034247 k( 238) = ( 0.5201647 0.5201647 0.4445191), wk = 0.0034247 k( 239) = ( 0.5207949 0.5207949 0.4584103), wk = 0.0034247 k( 240) = ( 0.5207949 0.5207949 0.4584103), wk = 0.0034247 k( 241) = ( 0.5155962 0.5155962 0.4688077), wk = 0.0034247 k( 242) = ( 0.5103974 0.5103974 0.4792051), wk = 0.0034247 k( 243) = ( 0.5051987 0.5051987 0.4896026), wk = 0.0034247 k( 244) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 245) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034247 k( 246) = ( 0.5008849 0.0101958 0.0101959), wk = 0.0034247 k( 247) = ( 0.5017698 0.0203917 0.0203917), wk = 0.0034247 k( 248) = ( 0.5026547 0.0305876 0.0305876), wk = 0.0034247 k( 249) = ( 0.5035395 0.0407834 0.0407834), wk = 0.0034247 k( 250) = ( 0.5044244 0.0509793 0.0509793), wk = 0.0034247 k( 251) = ( 0.5053093 0.0611751 0.0611751), wk = 0.0034247 k( 252) = ( 0.5061942 0.0713710 0.0713710), wk = 0.0034247 k( 253) = ( 0.5070791 0.0815668 0.0815668), wk = 0.0034247 k( 254) = ( 0.5079640 0.0917627 0.0917627), wk = 0.0034247 k( 255) = ( 0.5088489 0.1019585 0.1019585), wk = 0.0034247 k( 256) = ( 0.5097338 0.1121544 0.1121544), wk = 0.0034247 k( 257) = ( 0.5106186 0.1223502 0.1223502), wk = 0.0034247 k( 258) = ( 0.5115035 0.1325461 0.1325461), wk = 0.0034247 k( 259) = ( 0.5123884 0.1427420 0.1427420), wk = 0.0034247 k( 260) = ( 0.5132733 0.1529378 0.1529378), wk = 0.0034247 k( 261) = ( 0.5141582 0.1631337 0.1631337), wk = 0.0034247 k( 262) = ( 0.5150431 0.1733295 0.1733295), wk = 0.0034247 k( 263) = ( 0.5159280 0.1835254 0.1835254), wk = 0.0034247 k( 264) = ( 0.5168129 0.1937212 0.1937212), wk = 0.0034247 k( 265) = ( 0.5176977 0.2039171 0.2039171), wk = 0.0034247 k( 266) = ( 0.5185826 0.2141129 0.2141129), wk = 0.0034247 k( 267) = ( 0.5194675 0.2243088 0.2243088), wk = 0.0034247 k( 268) = ( 0.5203524 0.2345046 0.2345046), wk = 0.0034247 k( 269) = ( 0.5212373 0.2447005 0.2447005), wk = 0.0034247 k( 270) = ( 0.5221222 0.2548963 0.2548963), wk = 0.0034247 k( 271) = ( 0.5230071 0.2650922 0.2650922), wk = 0.0034247 k( 272) = ( 0.5238920 0.2752881 0.2752881), wk = 0.0034247 k( 273) = ( 0.5247768 0.2854839 0.2854839), wk = 0.0034247 k( 274) = ( 0.5256617 0.2956798 0.2956798), wk = 0.0034247 k( 275) = ( 0.5265466 0.3058756 0.3058756), wk = 0.0034247 k( 276) = ( 0.5274315 0.3160715 0.3160715), wk = 0.0034247 k( 277) = ( 0.5283164 0.3262673 0.3262673), wk = 0.0034247 k( 278) = ( 0.5292013 0.3364632 0.3364632), wk = 0.0034247 k( 279) = ( 0.5300862 0.3466590 0.3466590), wk = 0.0034247 k( 280) = ( 0.5309711 0.3568549 0.3568549), wk = 0.0034247 k( 281) = ( 0.5318560 0.3670507 0.3670507), wk = 0.0034247 k( 282) = ( 0.5327408 0.3772466 0.3772466), wk = 0.0034247 k( 283) = ( 0.5336257 0.3874424 0.3874424), wk = 0.0034247 k( 284) = ( 0.5345106 0.3976383 0.3976383), wk = 0.0034247 k( 285) = ( 0.5353955 0.4078342 0.4078342), wk = 0.0034247 k( 286) = ( 0.5362804 0.4180300 0.4180300), wk = 0.0034247 k( 287) = ( 0.5371653 0.4282259 0.4282259), wk = 0.0034247 k( 288) = ( 0.5380502 0.4384217 0.4384217), wk = 0.0034247 k( 289) = ( 0.5389351 0.4486176 0.4486176), wk = 0.0034247 k( 290) = ( 0.5398199 0.4588134 0.4588134), wk = 0.0034247 k( 291) = ( 0.5407048 0.4690093 0.4690093), wk = 0.0034247 k( 292) = ( 0.5415897 0.4792051 0.4792051), wk = 0.0034247 Dense grid: 58391 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 28361 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 162, 46) NL pseudopotentials 0.11 Mb ( 81, 90) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1216) G-vector shells 0.01 Mb ( 1038) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 162, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.13 Mb ( 90, 2, 46) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./TlBrO3.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.5 secs Computing kpt #: 2 total cpu time spent up to now is 43.7 secs Computing kpt #: 3 total cpu time spent up to now is 44.8 secs Computing kpt #: 4 total cpu time spent up to now is 45.9 secs Computing kpt #: 5 total cpu time spent up to now is 47.2 secs Computing kpt #: 6 total cpu time spent up to now is 48.4 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 51.1 secs Computing kpt #: 9 total cpu time spent up to now is 52.5 secs Computing kpt #: 10 total cpu time spent up to now is 54.0 secs Computing kpt #: 11 total cpu time spent up to now is 55.4 secs Computing kpt #: 12 total cpu time spent up to now is 57.0 secs Computing kpt #: 13 total cpu time spent up to now is 58.5 secs Computing kpt #: 14 total cpu time spent up to now is 59.9 secs Computing kpt #: 15 total cpu time spent up to now is 61.4 secs Computing kpt #: 16 total cpu time spent up to now is 62.9 secs Computing kpt #: 17 total cpu time spent up to now is 64.5 secs Computing kpt #: 18 total cpu time spent up to now is 66.0 secs Computing kpt #: 19 total cpu time spent up to now is 67.6 secs Computing kpt #: 20 total cpu time spent up to now is 69.2 secs Computing kpt #: 21 total cpu time spent up to now is 70.7 secs Computing kpt #: 22 total cpu time spent up to now is 72.3 secs Computing kpt #: 23 total cpu time spent up to now is 73.9 secs Computing kpt #: 24 total cpu time spent up to now is 75.5 secs Computing kpt #: 25 total cpu time spent up to now is 77.1 secs Computing kpt #: 26 total cpu time spent up to now is 78.7 secs Computing kpt #: 27 total cpu time spent up to now is 80.3 secs Computing kpt #: 28 total cpu time spent up to now is 82.0 secs Computing kpt #: 29 total cpu time spent up to now is 83.6 secs Computing kpt #: 30 total cpu time spent up to now is 85.2 secs Computing kpt #: 31 total cpu time spent up to now is 86.8 secs Computing kpt #: 32 total cpu time spent up to now is 88.4 secs Computing kpt #: 33 total cpu time spent up to now is 90.0 secs Computing kpt #: 34 total cpu time spent up to now is 91.6 secs Computing kpt #: 35 total cpu time spent up to now is 93.3 secs Computing kpt #: 36 total cpu time spent up to now is 95.0 secs Computing kpt #: 37 total cpu time spent up to now is 96.6 secs Computing kpt #: 38 total cpu time spent up to now is 98.3 secs Computing kpt #: 39 total cpu time spent up to now is 99.9 secs Computing kpt #: 40 total cpu time spent up to now is 101.5 secs Computing kpt #: 41 total cpu time spent up to now is 103.1 secs Computing kpt #: 42 total cpu time spent up to now is 104.8 secs Computing kpt #: 43 total cpu time spent up to now is 106.4 secs Computing kpt #: 44 total cpu time spent up to now is 107.9 secs Computing kpt #: 45 total cpu time spent up to now is 109.5 secs Computing kpt #: 46 total cpu time spent up to now is 111.1 secs Computing kpt #: 47 total cpu time spent up to now is 112.6 secs Computing kpt #: 48 total cpu time spent up to now is 114.1 secs Computing kpt #: 49 total cpu time spent up to now is 115.6 secs Computing kpt #: 50 total cpu time spent up to now is 117.2 secs Computing kpt #: 51 total cpu time spent up to now is 118.7 secs Computing kpt #: 52 total cpu time spent up to now is 120.2 secs Computing kpt #: 53 total cpu time spent up to now is 121.7 secs Computing kpt #: 54 total cpu time spent up to now is 123.3 secs Computing kpt #: 55 total cpu time spent up to now is 124.7 secs Computing kpt #: 56 total cpu time spent up to now is 126.1 secs Computing kpt #: 57 total cpu time spent up to now is 127.7 secs Computing kpt #: 58 total cpu time spent up to now is 129.1 secs Computing kpt #: 59 total cpu time spent up to now is 130.5 secs Computing kpt #: 60 total cpu time spent up to now is 131.9 secs Computing kpt #: 61 total cpu time spent up to now is 133.3 secs Computing kpt #: 62 total cpu time spent up to now is 134.7 secs Computing kpt #: 63 total cpu time spent up to now is 136.2 secs Computing kpt #: 64 total cpu time spent up to now is 137.6 secs Computing kpt #: 65 total cpu time spent up to now is 139.1 secs Computing kpt #: 66 total cpu time spent up to now is 140.5 secs Computing kpt #: 67 total cpu time spent up to now is 141.8 secs Computing kpt #: 68 total cpu time spent up to now is 143.1 secs Computing kpt #: 69 total cpu time spent up to now is 144.3 secs Computing kpt #: 70 total cpu time spent up to now is 145.4 secs Computing kpt #: 71 total cpu time spent up to now is 146.6 secs Computing kpt #: 72 total cpu time spent up to now is 147.8 secs Computing kpt #: 73 total cpu time spent up to now is 148.9 secs Computing kpt #: 74 total cpu time spent up to now is 150.1 secs Computing kpt #: 75 total cpu time spent up to now is 151.3 secs Computing kpt #: 76 total cpu time spent up to now is 152.5 secs Computing kpt #: 77 total cpu time spent up to now is 153.7 secs Computing kpt #: 78 total cpu time spent up to now is 154.8 secs Computing kpt #: 79 total cpu time spent up to now is 155.9 secs Computing kpt #: 80 total cpu time spent up to now is 157.3 secs Computing kpt #: 81 total cpu time spent up to now is 159.0 secs Computing kpt #: 82 total cpu time spent up to now is 160.5 secs Computing kpt #: 83 total cpu time spent up to now is 162.0 secs Computing kpt #: 84 total cpu time spent up to now is 163.4 secs Computing kpt #: 85 total cpu time spent up to now is 164.4 secs Computing kpt #: 86 total cpu time spent up to now is 165.4 secs Computing kpt #: 87 total cpu time spent up to now is 166.4 secs Computing kpt #: 88 total cpu time spent up to now is 167.4 secs Computing kpt #: 89 total cpu time spent up to now is 168.5 secs Computing kpt #: 90 total cpu time spent up to now is 169.5 secs Computing kpt #: 91 total cpu time spent up to now is 170.6 secs Computing kpt #: 92 total cpu time spent up to now is 171.6 secs Computing kpt #: 93 total cpu time spent up to now is 172.6 secs Computing kpt #: 94 total cpu time spent up to now is 173.6 secs Computing kpt #: 95 total cpu time spent up to now is 174.7 secs Computing kpt #: 96 total cpu time spent up to now is 175.8 secs Computing kpt #: 97 total cpu time spent up to now is 176.8 secs Computing kpt #: 98 total cpu time spent up to now is 177.8 secs Computing kpt #: 99 total cpu time spent up to now is 178.8 secs Computing kpt #: 100 total cpu time spent up to now is 179.8 secs Computing kpt #: 101 total cpu time spent up to now is 180.8 secs Computing kpt #: 102 total cpu time spent up to now is 181.9 secs Computing kpt #: 103 total cpu time spent up to now is 182.9 secs Computing kpt #: 104 total cpu time spent up to now is 183.9 secs Computing kpt #: 105 total cpu time spent up to now is 184.9 secs Computing kpt #: 106 total cpu time spent up to now is 185.9 secs Computing kpt #: 107 total cpu time spent up to now is 187.2 secs Computing kpt #: 108 total cpu time spent up to now is 188.3 secs Computing kpt #: 109 total cpu time spent up to now is 189.3 secs Computing kpt #: 110 total cpu time spent up to now is 190.3 secs Computing kpt #: 111 total cpu time spent up to now is 191.2 secs Computing kpt #: 112 total cpu time spent up to now is 192.4 secs Computing kpt #: 113 total cpu time spent up to now is 193.5 secs Computing kpt #: 114 total cpu time spent up to now is 194.6 secs Computing kpt #: 115 total cpu time spent up to now is 195.6 secs Computing kpt #: 116 total cpu time spent up to now is 196.6 secs Computing kpt #: 117 total cpu time spent up to now is 197.6 secs Computing kpt #: 118 total cpu time spent up to now is 198.7 secs Computing kpt #: 119 total cpu time spent up to now is 199.9 secs Computing kpt #: 120 total cpu time spent up to now is 201.0 secs Computing kpt #: 121 total cpu time spent up to now is 202.1 secs Computing kpt #: 122 total cpu time spent up to now is 203.3 secs Computing kpt #: 123 total cpu time spent up to now is 204.3 secs Computing kpt #: 124 total cpu time spent up to now is 205.5 secs Computing kpt #: 125 total cpu time spent up to now is 206.5 secs Computing kpt #: 126 total cpu time spent up to now is 207.6 secs Computing kpt #: 127 total cpu time spent up to now is 208.7 secs Computing kpt #: 128 total cpu time spent up to now is 209.8 secs Computing kpt #: 129 total cpu time spent up to now is 210.9 secs Computing kpt #: 130 total cpu time spent up to now is 212.1 secs Computing kpt #: 131 total cpu time spent up to now is 213.2 secs Computing kpt #: 132 total cpu time spent up to now is 214.4 secs Computing kpt #: 133 total cpu time spent up to now is 215.5 secs Computing kpt #: 134 total cpu time spent up to now is 216.7 secs Computing kpt #: 135 total cpu time spent up to now is 217.9 secs Computing kpt #: 136 total cpu time spent up to now is 219.1 secs Computing kpt #: 137 total cpu time spent up to now is 220.3 secs Computing kpt #: 138 total cpu time spent up to now is 221.4 secs Computing kpt #: 139 total cpu time spent up to now is 222.6 secs Computing kpt #: 140 total cpu time spent up to now is 223.8 secs Computing kpt #: 141 total cpu time spent up to now is 224.9 secs Computing kpt #: 142 total cpu time spent up to now is 226.0 secs Computing kpt #: 143 total cpu time spent up to now is 227.2 secs Computing kpt #: 144 total cpu time spent up to now is 228.4 secs Computing kpt #: 145 total cpu time spent up to now is 229.5 secs Computing kpt #: 146 total cpu time spent up to now is 230.7 secs Computing kpt #: 147 total cpu time spent up to now is 231.8 secs Computing kpt #: 148 total cpu time spent up to now is 232.9 secs Computing kpt #: 149 total cpu time spent up to now is 234.0 secs Computing kpt #: 150 total cpu time spent up to now is 235.2 secs Computing kpt #: 151 total cpu time spent up to now is 236.4 secs Computing kpt #: 152 total cpu time spent up to now is 237.5 secs Computing kpt #: 153 total cpu time spent up to now is 238.5 secs Computing kpt #: 154 total cpu time spent up to now is 239.6 secs Computing kpt #: 155 total cpu time spent up to now is 240.8 secs Computing kpt #: 156 total cpu time spent up to now is 242.0 secs Computing kpt #: 157 total cpu time spent up to now is 243.2 secs Computing kpt #: 158 total cpu time spent up to now is 244.6 secs Computing kpt #: 159 total cpu time spent up to now is 246.0 secs Computing kpt #: 160 total cpu time spent up to now is 247.7 secs Computing kpt #: 161 total cpu time spent up to now is 249.3 secs Computing kpt #: 162 total cpu time spent up to now is 250.9 secs Computing kpt #: 163 total cpu time spent up to now is 252.5 secs Computing kpt #: 164 total cpu time spent up to now is 254.1 secs Computing kpt #: 165 total cpu time spent up to now is 255.7 secs Computing kpt #: 166 total cpu time spent up to now is 257.3 secs Computing kpt #: 167 total cpu time spent up to now is 258.9 secs Computing kpt #: 168 total cpu time spent up to now is 260.4 secs Computing kpt #: 169 total cpu time spent up to now is 262.0 secs Computing kpt #: 170 total cpu time spent up to now is 263.6 secs Computing kpt #: 171 total cpu time spent up to now is 265.1 secs Computing kpt #: 172 total cpu time spent up to now is 266.6 secs Computing kpt #: 173 total cpu time spent up to now is 268.1 secs Computing kpt #: 174 total cpu time spent up to now is 269.6 secs Computing kpt #: 175 total cpu time spent up to now is 271.2 secs Computing kpt #: 176 total cpu time spent up to now is 272.7 secs Computing kpt #: 177 total cpu time spent up to now is 274.2 secs Computing kpt #: 178 total cpu time spent up to now is 275.7 secs Computing kpt #: 179 total cpu time spent up to now is 277.3 secs Computing kpt #: 180 total cpu time spent up to now is 278.8 secs Computing kpt #: 181 total cpu time spent up to now is 280.2 secs Computing kpt #: 182 total cpu time spent up to now is 281.7 secs Computing kpt #: 183 total cpu time spent up to now is 283.2 secs Computing kpt #: 184 total cpu time spent up to now is 284.7 secs Computing kpt #: 185 total cpu time spent up to now is 286.2 secs Computing kpt #: 186 total cpu time spent up to now is 287.7 secs Computing kpt #: 187 total cpu time spent up to now is 289.2 secs Computing kpt #: 188 total cpu time spent up to now is 290.7 secs Computing kpt #: 189 total cpu time spent up to now is 292.2 secs Computing kpt #: 190 total cpu time spent up to now is 293.8 secs Computing kpt #: 191 total cpu time spent up to now is 295.3 secs Computing kpt #: 192 total cpu time spent up to now is 296.9 secs Computing kpt #: 193 total cpu time spent up to now is 298.4 secs Computing kpt #: 194 total cpu time spent up to now is 300.0 secs Computing kpt #: 195 total cpu time spent up to now is 301.5 secs Computing kpt #: 196 total cpu time spent up to now is 303.1 secs Computing kpt #: 197 total cpu time spent up to now is 304.5 secs Computing kpt #: 198 total cpu time spent up to now is 305.9 secs Computing kpt #: 199 total cpu time spent up to now is 307.3 secs Computing kpt #: 200 total cpu time spent up to now is 308.8 secs Computing kpt #: 201 total cpu time spent up to now is 310.4 secs Computing kpt #: 202 total cpu time spent up to now is 311.8 secs Computing kpt #: 203 total cpu time spent up to now is 313.2 secs Computing kpt #: 204 total cpu time spent up to now is 314.6 secs Computing kpt #: 205 total cpu time spent up to now is 316.0 secs Computing kpt #: 206 total cpu time spent up to now is 317.4 secs Computing kpt #: 207 total cpu time spent up to now is 318.8 secs Computing kpt #: 208 total cpu time spent up to now is 320.3 secs Computing kpt #: 209 total cpu time spent up to now is 321.6 secs Computing kpt #: 210 total cpu time spent up to now is 323.0 secs Computing kpt #: 211 total cpu time spent up to now is 324.4 secs Computing kpt #: 212 total cpu time spent up to now is 325.9 secs Computing kpt #: 213 total cpu time spent up to now is 327.3 secs Computing kpt #: 214 total cpu time spent up to now is 328.8 secs Computing kpt #: 215 total cpu time spent up to now is 330.2 secs Computing kpt #: 216 total cpu time spent up to now is 331.6 secs Computing kpt #: 217 total cpu time spent up to now is 332.9 secs Computing kpt #: 218 total cpu time spent up to now is 334.2 secs Computing kpt #: 219 total cpu time spent up to now is 335.5 secs Computing kpt #: 220 total cpu time spent up to now is 336.6 secs Computing kpt #: 221 total cpu time spent up to now is 337.9 secs Computing kpt #: 222 total cpu time spent up to now is 339.1 secs Computing kpt #: 223 total cpu time spent up to now is 340.3 secs Computing kpt #: 224 total cpu time spent up to now is 341.4 secs Computing kpt #: 225 total cpu time spent up to now is 342.7 secs Computing kpt #: 226 total cpu time spent up to now is 343.9 secs Computing kpt #: 227 total cpu time spent up to now is 345.0 secs Computing kpt #: 228 total cpu time spent up to now is 346.2 secs Computing kpt #: 229 total cpu time spent up to now is 347.3 secs Computing kpt #: 230 total cpu time spent up to now is 348.4 secs Computing kpt #: 231 total cpu time spent up to now is 349.4 secs Computing kpt #: 232 total cpu time spent up to now is 350.5 secs Computing kpt #: 233 total cpu time spent up to now is 351.5 secs Computing kpt #: 234 total cpu time spent up to now is 352.6 secs Computing kpt #: 235 total cpu time spent up to now is 353.7 secs Computing kpt #: 236 total cpu time spent up to now is 354.7 secs Computing kpt #: 237 total cpu time spent up to now is 355.9 secs Computing kpt #: 238 total cpu time spent up to now is 356.9 secs Computing kpt #: 239 total cpu time spent up to now is 358.0 secs Computing kpt #: 240 total cpu time spent up to now is 359.0 secs Computing kpt #: 241 total cpu time spent up to now is 360.1 secs Computing kpt #: 242 total cpu time spent up to now is 361.1 secs Computing kpt #: 243 total cpu time spent up to now is 362.2 secs Computing kpt #: 244 total cpu time spent up to now is 363.3 secs Computing kpt #: 245 total cpu time spent up to now is 364.8 secs Computing kpt #: 246 total cpu time spent up to now is 366.3 secs Computing kpt #: 247 total cpu time spent up to now is 368.0 secs Computing kpt #: 248 total cpu time spent up to now is 369.5 secs Computing kpt #: 249 total cpu time spent up to now is 371.1 secs Computing kpt #: 250 total cpu time spent up to now is 372.8 secs Computing kpt #: 251 total cpu time spent up to now is 374.3 secs Computing kpt #: 252 total cpu time spent up to now is 375.9 secs Computing kpt #: 253 total cpu time spent up to now is 377.4 secs Computing kpt #: 254 total cpu time spent up to now is 379.0 secs Computing kpt #: 255 total cpu time spent up to now is 380.6 secs Computing kpt #: 256 total cpu time spent up to now is 382.1 secs Computing kpt #: 257 total cpu time spent up to now is 383.6 secs Computing kpt #: 258 total cpu time spent up to now is 385.1 secs Computing kpt #: 259 total cpu time spent up to now is 386.7 secs Computing kpt #: 260 total cpu time spent up to now is 388.2 secs Computing kpt #: 261 total cpu time spent up to now is 389.6 secs Computing kpt #: 262 total cpu time spent up to now is 391.0 secs Computing kpt #: 263 total cpu time spent up to now is 392.4 secs Computing kpt #: 264 total cpu time spent up to now is 393.8 secs Computing kpt #: 265 total cpu time spent up to now is 395.2 secs Computing kpt #: 266 total cpu time spent up to now is 396.6 secs Computing kpt #: 267 total cpu time spent up to now is 397.8 secs Computing kpt #: 268 total cpu time spent up to now is 399.0 secs Computing kpt #: 269 total cpu time spent up to now is 400.2 secs Computing kpt #: 270 total cpu time spent up to now is 401.3 secs Computing kpt #: 271 total cpu time spent up to now is 402.5 secs Computing kpt #: 272 total cpu time spent up to now is 403.7 secs Computing kpt #: 273 total cpu time spent up to now is 404.8 secs Computing kpt #: 274 total cpu time spent up to now is 406.0 secs Computing kpt #: 275 total cpu time spent up to now is 407.1 secs Computing kpt #: 276 total cpu time spent up to now is 408.3 secs Computing kpt #: 277 total cpu time spent up to now is 409.5 secs Computing kpt #: 278 total cpu time spent up to now is 410.7 secs Computing kpt #: 279 total cpu time spent up to now is 411.8 secs Computing kpt #: 280 total cpu time spent up to now is 412.9 secs Computing kpt #: 281 total cpu time spent up to now is 413.9 secs Computing kpt #: 282 total cpu time spent up to now is 415.0 secs Computing kpt #: 283 total cpu time spent up to now is 416.1 secs Computing kpt #: 284 total cpu time spent up to now is 417.1 secs Computing kpt #: 285 total cpu time spent up to now is 418.2 secs Computing kpt #: 286 total cpu time spent up to now is 419.3 secs Computing kpt #: 287 total cpu time spent up to now is 420.3 secs Computing kpt #: 288 total cpu time spent up to now is 421.4 secs Computing kpt #: 289 total cpu time spent up to now is 422.5 secs Computing kpt #: 290 total cpu time spent up to now is 423.5 secs Computing kpt #: 291 total cpu time spent up to now is 424.5 secs Computing kpt #: 292 total cpu time spent up to now is 425.5 secs ethr = 2.63E-11, avg # of iterations = 29.9 total cpu time spent up to now is 425.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3545 PWs) bands (ev): -17.6854 -17.6854 -13.4618 -13.4618 -13.4130 -13.4130 -6.6814 -6.6814 -5.4621 -5.4621 -5.4422 -5.4422 -3.3362 -3.3362 -3.3076 -3.3076 -3.2494 -3.2494 -1.9509 -1.9509 -1.7287 -1.7287 -1.6538 -1.6538 1.9265 1.9265 2.6444 2.6444 2.7023 2.7023 2.8928 2.8928 2.8954 2.8954 3.6417 3.6417 3.7588 3.7588 9.0916 9.0916 10.7571 10.7571 11.1605 11.1605 11.3163 11.3163 k = 0.0139-0.0006-0.0006 ( 3547 PWs) bands (ev): -17.6853 -17.6852 -13.4621 -13.4618 -13.4132 -13.4132 -6.6820 -6.6816 -5.4626 -5.4615 -5.4424 -5.4420 -3.3365 -3.3360 -3.3093 -3.3057 -3.2495 -3.2493 -1.9683 -1.9346 -1.7351 -1.7322 -1.6638 -1.6296 1.9198 1.9213 2.6454 2.6478 2.7044 2.7045 2.8932 2.8936 2.8954 2.8971 3.6415 3.6418 3.7590 3.7597 9.0884 9.0953 10.7382 10.7710 11.1544 11.1649 11.3149 11.3153 k = 0.0278-0.0013-0.0012 ( 3552 PWs) bands (ev): -17.6848 -17.6848 -13.4627 -13.4622 -13.4136 -13.4136 -6.6833 -6.6825 -5.4631 -5.4609 -5.4426 -5.4417 -3.3366 -3.3356 -3.3107 -3.3037 -3.2497 -3.2494 -1.9862 -1.9198 -1.7531 -1.7385 -1.6571 -1.5984 1.9020 1.9047 2.6492 2.6528 2.7117 2.7126 2.8947 2.8956 2.8974 2.9009 3.6414 3.6419 3.7601 3.7616 9.0857 9.0997 10.7144 10.7800 11.1464 11.1676 11.3111 11.3119 k = 0.0417-0.0019-0.0018 ( 3556 PWs) bands (ev): -17.6841 -17.6840 -13.4636 -13.4628 -13.4143 -13.4143 -6.6853 -6.6842 -5.4635 -5.4603 -5.4426 -5.4414 -3.3367 -3.3353 -3.3119 -3.3014 -3.2500 -3.2495 -2.0041 -1.9070 -1.7757 -1.7448 -1.6403 -1.5638 1.8747 1.8782 2.6518 2.6550 2.7258 2.7286 2.8971 2.8979 2.9029 2.9080 3.6412 3.6420 3.7623 3.7646 9.0833 9.1046 10.6857 10.7840 11.1363 11.1684 11.3053 11.3065 k = 0.0556-0.0025-0.0024 ( 3554 PWs) bands (ev): -17.6831 -17.6829 -13.4648 -13.4638 -13.4153 -13.4153 -6.6880 -6.6865 -5.4639 -5.4597 -5.4426 -5.4411 -3.3367 -3.3348 -3.3128 -3.2990 -3.2503 -3.2497 -2.0216 -1.8970 -1.7980 -1.7504 -1.6177 -1.5271 1.8397 1.8438 2.6508 2.6529 2.7456 2.7500 2.9003 2.9010 2.9134 2.9205 3.6411 3.6421 3.7656 3.7687 9.0813 9.1100 10.6522 10.7826 11.1239 11.1671 11.2977 11.2993 k = 0.0694-0.0032-0.0030 ( 3551 PWs) bands (ev): -17.6818 -17.6816 -13.4665 -13.4652 -13.4164 -13.4164 -6.6914 -6.6896 -5.4641 -5.4591 -5.4424 -5.4407 -3.3366 -3.3344 -3.3135 -3.2965 -3.2508 -3.2499 -2.0384 -1.8907 -1.8175 -1.7552 -1.5909 -1.4887 1.7991 1.8034 2.6464 2.6477 2.7662 2.7714 2.9041 2.9046 2.9314 2.9409 3.6409 3.6422 3.7701 3.7739 9.0793 9.1159 10.6138 10.7758 11.1086 11.1634 11.2889 11.2910 k = 0.0833-0.0038-0.0036 ( 3553 PWs) bands (ev): -17.6802 -17.6800 -13.4685 -13.4670 -13.4177 -13.4177 -6.6954 -6.6932 -5.4643 -5.4585 -5.4422 -5.4403 -3.3365 -3.3340 -3.3139 -3.2939 -3.2513 -3.2502 -2.0541 -1.8902 -1.8314 -1.7592 -1.5607 -1.4490 1.7543 1.7587 2.6396 2.6402 2.7832 2.7884 2.9083 2.9089 2.9591 2.9714 3.6407 3.6422 3.7758 3.7803 9.0773 9.1221 10.5706 10.7631 11.0899 11.1569 11.2795 11.2819 k = 0.0972-0.0044-0.0042 ( 3549 PWs) bands (ev): -17.6784 -17.6781 -13.4710 -13.4692 -13.4191 -13.4190 -6.7001 -6.6975 -5.4644 -5.4580 -5.4418 -5.4399 -3.3362 -3.3336 -3.3140 -3.2912 -3.2520 -3.2506 -2.0687 -1.8973 -1.8375 -1.7624 -1.5276 -1.4083 1.7068 1.7111 2.6310 2.6312 2.7944 2.7994 2.9129 2.9135 2.9966 3.0114 3.6405 3.6422 3.7829 3.7881 9.0749 9.1285 10.5229 10.7442 11.0675 11.1472 11.2702 11.2725 k = 0.1111-0.0050-0.0048 ( 3543 PWs) bands (ev): -17.6763 -17.6760 -13.4740 -13.4719 -13.4205 -13.4203 -6.7052 -6.7024 -5.4645 -5.4576 -5.4414 -5.4394 -3.3359 -3.3331 -3.3138 -3.2885 -3.2527 -3.2509 -2.0820 -1.9097 -1.8376 -1.7651 -1.4922 -1.3668 1.6576 1.6616 2.6208 2.6210 2.8005 2.8055 2.9179 2.9186 3.0418 3.0588 3.6403 3.6421 3.7914 3.7973 9.0720 9.1348 10.4709 10.7188 11.0410 11.1342 11.2613 11.2631 k = 0.1250-0.0057-0.0054 ( 3538 PWs) bands (ev): -17.6740 -17.6736 -13.4775 -13.4752 -13.4218 -13.4216 -6.7109 -6.7078 -5.4644 -5.4573 -5.4408 -5.4390 -3.3355 -3.3327 -3.3134 -3.2858 -3.2534 -3.2513 -2.0938 -1.9240 -1.8351 -1.7672 -1.4549 -1.3248 1.6072 1.6109 2.6094 2.6099 2.8031 2.8082 2.9230 2.9239 3.0923 3.1111 3.6400 3.6420 3.8015 3.8081 9.0681 9.1409 10.4150 10.6865 11.0104 11.1177 11.2532 11.2537 k = 0.1389-0.0063-0.0060 ( 3540 PWs) bands (ev): -17.6714 -17.6711 -13.4815 -13.4789 -13.4231 -13.4228 -6.7169 -6.7136 -5.4643 -5.4570 -5.4402 -5.4386 -3.3350 -3.3323 -3.3129 -3.2831 -3.2543 -3.2517 -2.1041 -1.9382 -1.8317 -1.7689 -1.4161 -1.2824 1.5564 1.5598 2.5973 2.5979 2.8034 2.8086 2.9283 2.9293 3.1460 3.1663 3.6397 3.6418 3.8134 3.8207 9.0630 9.1463 10.3556 10.6474 10.9758 11.0974 11.2442 11.2460 k = 0.1528-0.0069-0.0066 ( 3543 PWs) bands (ev): -17.6687 -17.6683 -13.4860 -13.4832 -13.4243 -13.4239 -6.7234 -6.7199 -5.4641 -5.4567 -5.4395 -5.4382 -3.3344 -3.3319 -3.3121 -3.2806 -3.2551 -3.2522 -2.1130 -1.9516 -1.8280 -1.7701 -1.3761 -1.2399 1.5056 1.5086 2.5844 2.5851 2.8021 2.8075 2.9337 2.9350 3.2015 3.2230 3.6393 3.6416 3.8273 3.8353 9.0563 9.1506 10.2933 10.6015 10.9377 11.0734 11.2347 11.2398 k = 0.1667-0.0076-0.0072 ( 3545 PWs) bands (ev): -17.6658 -17.6653 -13.4909 -13.4880 -13.4253 -13.4249 -6.7302 -6.7265 -5.4639 -5.4566 -5.4388 -5.4378 -3.3338 -3.3315 -3.3112 -3.2782 -3.2560 -3.2526 -2.1203 -1.9637 -1.8243 -1.7711 -1.3353 -1.1975 1.4552 1.4578 2.5710 2.5718 2.7999 2.8055 2.9392 2.9406 3.2576 3.2801 3.6389 3.6412 3.8433 3.8520 9.0476 9.1534 10.2290 10.5492 10.8964 11.0455 11.2249 11.2345 k = 0.1806-0.0082-0.0079 ( 3549 PWs) bands (ev): -17.6627 -17.6622 -13.4963 -13.4933 -13.4262 -13.4258 -6.7372 -6.7333 -5.4636 -5.4564 -5.4380 -5.4373 -3.3332 -3.3311 -3.3101 -3.2760 -3.2567 -3.2530 -2.1261 -1.9745 -1.8207 -1.7717 -1.2940 -1.1553 1.4054 1.4077 2.5572 2.5581 2.7971 2.8028 2.9447 2.9463 3.3134 3.3369 3.6385 3.6408 3.8617 3.8711 9.0365 9.1541 10.1633 10.4914 10.8525 11.0138 11.2152 11.2299 k = 0.1944-0.0088-0.0085 ( 3547 PWs) bands (ev): -17.6594 -17.6590 -13.5021 -13.4989 -13.4269 -13.4265 -6.7444 -6.7404 -5.4633 -5.4563 -5.4372 -5.4369 -3.3325 -3.3306 -3.3090 -3.2742 -3.2572 -3.2533 -2.1305 -1.9840 -1.8172 -1.7721 -1.2525 -1.1137 1.3565 1.3585 2.5431 2.5440 2.7939 2.7997 2.9502 2.9521 3.3684 3.3925 3.6380 3.6403 3.8827 3.8929 9.0227 9.1519 10.0973 10.4289 10.8067 10.9789 11.2058 11.2261 k = 0.2083-0.0095-0.0091 ( 3548 PWs) bands (ev): -17.6561 -17.6556 -13.5082 -13.5049 -13.4275 -13.4271 -6.7517 -6.7476 -5.4629 -5.4562 -5.4365 -5.4364 -3.3317 -3.3302 -3.3079 -3.2729 -3.2574 -3.2536 -2.1335 -1.9922 -1.8138 -1.7723 -1.2111 -1.0729 1.3087 1.3104 2.5289 2.5297 2.7905 2.7964 2.9557 2.9577 3.4218 3.4463 3.6375 3.6398 3.9065 3.9175 9.0056 9.1460 10.0320 10.3628 10.7596 10.9416 11.1968 11.2229 k = 0.2222-0.0101-0.0097 ( 3550 PWs) bands (ev): -17.6526 -17.6522 -13.5145 -13.5112 -13.4280 -13.4276 -6.7591 -6.7550 -5.4625 -5.4562 -5.4361 -5.4356 -3.3309 -3.3297 -3.3067 -3.2723 -3.2571 -3.2538 -2.1351 -1.9991 -1.8105 -1.7722 -1.1699 -1.0330 1.2622 1.2636 2.5145 2.5154 2.7871 2.7930 2.9610 2.9633 3.4731 3.4979 3.6369 3.6392 3.9333 3.9452 8.9851 9.1356 9.9685 10.2941 10.7121 10.9031 11.1884 11.2202 k = 0.2361-0.0107-0.0103 ( 3551 PWs) bands (ev): -17.6491 -17.6486 -13.5211 -13.5178 -13.4284 -13.4280 -6.7665 -6.7624 -5.4620 -5.4561 -5.4358 -5.4349 -3.3301 -3.3292 -3.3055 -3.2724 -3.2562 -3.2539 -2.1355 -2.0048 -1.8073 -1.7720 -1.1293 -0.9942 1.2171 1.2183 2.5002 2.5010 2.7837 2.7896 2.9663 2.9687 3.5220 3.5467 3.6364 3.6385 3.9631 3.9760 8.9608 9.1198 9.9079 10.2241 10.6648 10.8644 11.1808 11.2178 k = 0.2500-0.0114-0.0109 ( 3555 PWs) bands (ev): -17.6456 -17.6451 -13.5278 -13.5245 -13.4287 -13.4284 -6.7739 -6.7697 -5.4616 -5.4561 -5.4354 -5.4342 -3.3293 -3.3287 -3.3044 -3.2730 -3.2550 -3.2540 -2.1348 -2.0095 -1.8042 -1.7716 -1.0895 -0.9569 1.1736 1.1746 2.4859 2.4867 2.7804 2.7862 2.9715 2.9741 3.5681 3.5922 3.6362 3.6378 3.9959 4.0099 8.9327 9.0978 9.8510 10.1536 10.6186 10.8266 11.1739 11.2159 k = 0.2639-0.0120-0.0115 ( 3559 PWs) bands (ev): -17.6420 -17.6415 -13.5345 -13.5313 -13.4290 -13.4286 -6.7811 -6.7770 -5.4611 -5.4560 -5.4350 -5.4336 -3.3285 -3.3282 -3.3033 -3.2741 -3.2539 -3.2536 -2.1330 -2.0133 -1.8011 -1.7711 -1.0506 -0.9211 1.1317 1.1326 2.4719 2.4727 2.7774 2.7831 2.9766 2.9792 3.6111 3.6290 3.6373 3.6415 4.0316 4.0465 8.9008 9.0691 9.7984 10.0835 10.5744 10.7904 11.1677 11.2143 k = 0.2778-0.0126-0.0121 ( 3561 PWs) bands (ev): -17.6385 -17.6380 -13.5413 -13.5381 -13.4291 -13.4288 -6.7882 -6.7841 -5.4606 -5.4560 -5.4347 -5.4330 -3.3277 -3.3276 -3.3022 -3.2753 -3.2538 -3.2521 -2.1302 -2.0162 -1.7980 -1.7705 -1.0129 -0.8871 1.0917 1.0925 2.4582 2.4589 2.7746 2.7801 2.9814 2.9842 3.6329 3.6353 3.6528 3.6768 4.0696 4.0856 8.8653 9.0337 9.7504 10.0144 10.5331 10.7564 11.1623 11.2129 k = 0.2917-0.0132-0.0127 ( 3569 PWs) bands (ev): -17.6350 -17.6345 -13.5480 -13.5449 -13.4293 -13.4290 -6.7950 -6.7911 -5.4602 -5.4559 -5.4344 -5.4324 -3.3272 -3.3268 -3.3012 -3.2768 -3.2535 -3.2506 -2.1265 -2.0184 -1.7950 -1.7697 -0.9765 -0.8550 1.0536 1.0543 2.4448 2.4455 2.7721 2.7774 2.9862 2.9890 3.6326 3.6349 3.6901 3.7135 4.1096 4.1264 8.8265 8.9920 9.7067 9.9469 10.4954 10.7250 11.1576 11.2118 k = 0.3056-0.0139-0.0133 ( 3567 PWs) bands (ev): -17.6316 -17.6311 -13.5546 -13.5515 -13.4294 -13.4291 -6.8017 -6.7979 -5.4597 -5.4559 -5.4340 -5.4319 -3.3268 -3.3260 -3.3002 -3.2783 -3.2531 -3.2491 -2.1222 -2.0200 -1.7920 -1.7689 -0.9417 -0.8250 1.0175 1.0182 2.4319 2.4325 2.7699 2.7750 2.9907 2.9935 3.6319 3.6341 3.7254 3.7478 4.1508 4.1683 8.7851 8.9449 9.6665 9.8814 10.4622 10.6964 11.1536 11.2108 k = 0.3194-0.0145-0.0139 ( 3566 PWs) bands (ev): -17.6282 -17.6278 -13.5610 -13.5581 -13.4294 -13.4292 -6.8080 -6.8043 -5.4593 -5.4558 -5.4337 -5.4315 -3.3263 -3.3253 -3.2993 -3.2798 -3.2527 -3.2477 -2.1171 -2.0211 -1.7891 -1.7681 -0.9085 -0.7972 0.9836 0.9842 2.4195 2.4201 2.7680 2.7728 2.9950 2.9978 3.6312 3.6332 3.7585 3.7800 4.1927 4.2107 8.7417 8.8936 9.6291 9.8182 10.4340 10.6706 11.1503 11.2099 k = 0.3333-0.0151-0.0145 ( 3566 PWs) bands (ev): -17.6250 -17.6246 -13.5671 -13.5644 -13.4295 -13.4293 -6.8140 -6.8105 -5.4588 -5.4558 -5.4334 -5.4311 -3.3259 -3.3246 -3.2984 -3.2813 -3.2521 -3.2465 -2.1116 -2.0219 -1.7862 -1.7672 -0.8770 -0.7717 0.9518 0.9525 2.4078 2.4083 2.7664 2.7710 2.9991 3.0019 3.6305 3.6324 3.7897 3.8100 4.2344 4.2527 8.6972 8.8397 9.5937 9.7576 10.4111 10.6474 11.1478 11.2091 k = 0.3472-0.0158-0.0151 ( 3568 PWs) bands (ev): -17.6220 -17.6215 -13.5730 -13.5704 -13.4295 -13.4293 -6.8196 -6.8163 -5.4584 -5.4557 -5.4330 -5.4308 -3.3255 -3.3239 -3.2976 -3.2828 -3.2515 -3.2454 -2.1057 -2.0225 -1.7834 -1.7663 -0.8474 -0.7485 0.9223 0.9230 2.3967 2.3971 2.7652 2.7694 3.0029 3.0056 3.6298 3.6315 3.8190 3.8382 4.2754 4.2937 8.6524 8.7844 9.5597 9.6998 10.3938 10.6266 11.1462 11.2083 k = 0.3611-0.0164-0.0157 ( 3564 PWs) bands (ev): -17.6191 -17.6187 -13.5786 -13.5761 -13.4295 -13.4293 -6.8248 -6.8217 -5.4580 -5.4557 -5.4327 -5.4305 -3.3252 -3.3233 -3.2969 -3.2842 -3.2507 -3.2444 -2.0994 -2.0230 -1.7807 -1.7654 -0.8197 -0.7279 0.8951 0.8958 2.3863 2.3867 2.7642 2.7681 3.0065 3.0091 3.6291 3.6307 3.8465 3.8644 4.3152 4.3331 8.6082 8.7290 9.5269 9.6453 10.3819 10.6078 11.1455 11.2075 k = 0.3750-0.0170-0.0163 ( 3562 PWs) bands (ev): -17.6164 -17.6160 -13.5837 -13.5815 -13.4294 -13.4293 -6.8296 -6.8267 -5.4577 -5.4556 -5.4324 -5.4303 -3.3248 -3.3228 -3.2962 -3.2855 -3.2499 -3.2436 -2.0930 -2.0235 -1.7781 -1.7645 -0.7941 -0.7098 0.8704 0.8711 2.3768 2.3771 2.7635 2.7671 3.0097 3.0122 3.6285 3.6299 3.8722 3.8888 4.3530 4.3703 8.5657 8.6749 9.4952 9.5942 10.3751 10.5906 11.1458 11.2065 k = 0.3889-0.0177-0.0169 ( 3556 PWs) bands (ev): -17.6139 -17.6135 -13.5884 -13.5864 -13.4294 -13.4293 -6.8339 -6.8313 -5.4573 -5.4556 -5.4321 -5.4301 -3.3245 -3.3224 -3.2956 -3.2867 -3.2491 -3.2429 -2.0865 -2.0242 -1.7756 -1.7638 -0.7705 -0.6942 0.8481 0.8488 2.3681 2.3684 2.7630 2.7662 3.0128 3.0150 3.6279 3.6291 3.8961 3.9113 4.3884 4.4048 8.5256 8.6230 9.4650 9.5469 10.3730 10.5746 11.1472 11.2054 k = 0.4028-0.0183-0.0175 ( 3554 PWs) bands (ev): -17.6116 -17.6113 -13.5927 -13.5908 -13.4294 -13.4293 -6.8377 -6.8354 -5.4570 -5.4555 -5.4318 -5.4300 -3.3242 -3.3221 -3.2951 -3.2878 -3.2483 -3.2424 -2.0800 -2.0250 -1.7733 -1.7631 -0.7490 -0.6811 0.8284 0.8291 2.3603 2.3606 2.7627 2.7655 3.0155 3.0175 3.6274 3.6285 3.9180 3.9316 4.4209 4.4361 8.4888 8.5743 9.4368 9.5038 10.3749 10.5594 11.1497 11.2042 k = 0.4167-0.0189-0.0181 ( 3550 PWs) bands (ev): -17.6096 -17.6094 -13.5964 -13.5948 -13.4294 -13.4293 -6.8411 -6.8391 -5.4567 -5.4555 -5.4316 -5.4299 -3.3239 -3.3219 -3.2946 -3.2887 -3.2474 -3.2421 -2.0736 -2.0261 -1.7712 -1.7625 -0.7296 -0.6706 0.8112 0.8118 2.3534 2.3537 2.7626 2.7650 3.0178 3.0197 3.6269 3.6278 3.9378 3.9497 4.4501 4.4638 8.4561 8.5297 9.4112 9.4651 10.3803 10.5446 11.1531 11.2026 k = 0.4306-0.0196-0.0187 ( 3549 PWs) bands (ev): -17.6079 -17.6077 -13.5996 -13.5983 -13.4293 -13.4292 -6.8439 -6.8422 -5.4565 -5.4555 -5.4313 -5.4299 -3.3236 -3.3217 -3.2941 -3.2895 -3.2466 -3.2419 -2.0674 -2.0276 -1.7692 -1.7621 -0.7124 -0.6626 0.7966 0.7972 2.3476 2.3478 2.7626 2.7646 3.0199 3.0215 3.6265 3.6273 3.9551 3.9653 4.4758 4.4876 8.4282 8.4897 9.3887 9.4312 10.3886 10.5299 11.1574 11.2007 k = 0.4444-0.0202-0.0193 ( 3549 PWs) bands (ev): -17.6065 -17.6063 -13.6022 -13.6011 -13.4293 -13.4292 -6.8462 -6.8448 -5.4562 -5.4555 -5.4311 -5.4299 -3.3233 -3.3217 -3.2937 -3.2903 -3.2458 -3.2419 -2.0615 -2.0295 -1.7675 -1.7618 -0.6973 -0.6570 0.7846 0.7851 2.3427 2.3429 2.7626 2.7643 3.0216 3.0229 3.6262 3.6268 3.9699 3.9782 4.4974 4.5072 8.4057 8.4550 9.3699 9.4025 10.3991 10.5151 11.1624 11.1984 k = 0.4583-0.0208-0.0199 ( 3552 PWs) bands (ev): -17.6054 -17.6052 -13.6042 -13.6034 -13.4293 -13.4292 -6.8479 -6.8469 -5.4561 -5.4555 -5.4308 -5.4299 -3.3230 -3.3218 -3.2933 -3.2909 -3.2450 -3.2420 -2.0559 -2.0318 -1.7659 -1.7617 -0.6844 -0.6539 0.7753 0.7757 2.3389 2.3391 2.7628 2.7640 3.0230 3.0240 3.6260 3.6264 3.9819 3.9882 4.5149 4.5224 8.3891 8.4261 9.3555 9.3790 10.4115 10.5002 11.1678 11.1955 k = 0.4722-0.0214-0.0205 ( 3550 PWs) bands (ev): -17.6046 -17.6045 -13.6057 -13.6051 -13.4293 -13.4292 -6.8491 -6.8485 -5.4559 -5.4555 -5.4306 -5.4300 -3.3228 -3.3219 -3.2930 -3.2914 -3.2443 -3.2422 -2.0507 -2.0346 -1.7646 -1.7618 -0.6736 -0.6533 0.7687 0.7690 2.3362 2.3363 2.7629 2.7638 3.0241 3.0247 3.6258 3.6261 3.9910 3.9952 4.5279 4.5330 8.3787 8.4034 9.3459 9.3611 10.4251 10.4851 11.1733 11.1921 k = 0.4861-0.0221-0.0211 ( 3552 PWs) bands (ev): -17.6041 -17.6040 -13.6065 -13.6062 -13.4292 -13.4292 -6.8498 -6.8495 -5.4558 -5.4556 -5.4304 -5.4301 -3.3225 -3.3221 -3.2926 -3.2919 -3.2436 -3.2426 -2.0460 -2.0379 -1.7636 -1.7622 -0.6652 -0.6549 0.7647 0.7649 2.3346 2.3346 2.7631 2.7635 3.0248 3.0251 3.6258 3.6259 3.9969 3.9990 4.5363 4.5389 8.3748 8.3872 9.3414 9.3489 10.4396 10.4698 11.1786 11.1882 k = 0.5000-0.0227-0.0217 ( 3554 PWs) bands (ev): -17.6039 -17.6039 -13.6067 -13.6067 -13.4292 -13.4292 -6.8499 -6.8499 -5.4557 -5.4557 -5.4303 -5.4303 -3.3223 -3.3223 -3.2923 -3.2923 -3.2430 -3.2430 -2.0417 -2.0417 -1.7628 -1.7628 -0.6589 -0.6589 0.7635 0.7635 2.3341 2.3341 2.7633 2.7633 3.0251 3.0251 3.6258 3.6258 3.9996 3.9996 4.5400 4.5400 8.3777 8.3777 9.3424 9.3424 10.4546 10.4546 11.1836 11.1836 k = 0.5000-0.0227-0.0217 ( 3554 PWs) bands (ev): -17.6039 -17.6039 -13.6067 -13.6067 -13.4292 -13.4292 -6.8499 -6.8499 -5.4557 -5.4557 -5.4303 -5.4303 -3.3223 -3.3223 -3.2923 -3.2923 -3.2430 -3.2430 -2.0417 -2.0417 -1.7628 -1.7628 -0.6589 -0.6589 0.7635 0.7635 2.3341 2.3341 2.7633 2.7633 3.0251 3.0251 3.6258 3.6258 3.9996 3.9996 4.5400 4.5400 8.3777 8.3777 9.3424 9.3424 10.4546 10.4546 11.1836 11.1836 k = 0.5000-0.0129-0.0319 ( 3552 PWs) bands (ev): -17.6038 -17.6037 -13.6071 -13.6062 -13.4299 -13.4290 -6.8510 -6.8500 -5.4561 -5.4552 -5.4316 -5.4290 -3.3252 -3.3195 -3.2927 -3.2919 -3.2443 -3.2418 -2.0588 -2.0243 -1.7769 -1.7446 -0.6615 -0.6559 0.7616 0.7624 2.3359 2.3369 2.7620 2.7644 3.0218 3.0242 3.6254 3.6260 3.9994 4.0013 4.5396 4.5398 8.3765 8.3845 9.3401 9.3434 10.4397 10.4659 11.1691 11.1945 k = 0.5000-0.0032-0.0421 ( 3546 PWs) bands (ev): -17.6034 -17.6033 -13.6075 -13.6058 -13.4311 -13.4292 -6.8533 -6.8513 -5.4564 -5.4547 -5.4328 -5.4278 -3.3283 -3.3168 -3.2932 -3.2915 -3.2456 -3.2406 -2.0751 -2.0077 -1.7860 -1.7231 -0.6637 -0.6526 0.7568 0.7584 2.3424 2.3443 2.7604 2.7652 3.0142 3.0190 3.6250 3.6261 4.0008 4.0045 4.5386 4.5390 8.3811 8.3970 9.3367 9.3433 10.4213 10.4736 11.1518 11.2006 k = 0.5000 0.0066-0.0523 ( 3550 PWs) bands (ev): -17.6027 -17.6026 -13.6079 -13.6053 -13.4327 -13.4299 -6.8568 -6.8538 -5.4567 -5.4542 -5.4341 -5.4266 -3.3314 -3.3144 -3.2938 -3.2912 -3.2469 -3.2394 -2.0900 -1.9929 -1.7893 -1.6987 -0.6656 -0.6489 0.7493 0.7517 2.3532 2.3559 2.7584 2.7659 3.0025 3.0098 3.6245 3.6262 4.0038 4.0093 4.5370 4.5376 8.3912 8.4152 9.3321 9.3420 10.3996 10.4773 11.1321 11.2009 k = 0.5000 0.0163-0.0625 ( 3550 PWs) bands (ev): -17.6018 -17.6016 -13.6084 -13.6049 -13.4348 -13.4310 -6.8615 -6.8575 -5.4570 -5.4537 -5.4354 -5.4254 -3.3347 -3.3121 -3.2945 -3.2910 -3.2482 -3.2383 -2.1032 -1.9808 -1.7857 -1.6720 -0.6672 -0.6449 0.7395 0.7425 2.3680 2.3713 2.7561 2.7664 2.9871 2.9968 3.6241 3.6263 4.0082 4.0155 4.5348 4.5355 8.4065 8.4388 9.3263 9.3396 10.3747 10.4770 11.1105 11.1941 k = 0.5000 0.0261-0.0727 ( 3546 PWs) bands (ev): -17.6006 -17.6004 -13.6088 -13.6044 -13.4373 -13.4326 -6.8673 -6.8625 -5.4572 -5.4532 -5.4366 -5.4243 -3.3380 -3.3100 -3.2951 -3.2906 -3.2494 -3.2373 -2.1144 -1.9719 -1.7750 -1.6431 -0.6686 -0.6407 0.7275 0.7313 2.3862 2.3897 2.7535 2.7670 2.9683 2.9806 3.6239 3.6267 4.0140 4.0230 4.5318 4.5326 8.4269 8.4676 9.3192 9.3359 10.3469 10.4727 11.0875 11.1800 k = 0.5000 0.0359-0.0829 ( 3544 PWs) bands (ev): -17.5991 -17.5989 -13.6092 -13.6040 -13.4403 -13.4346 -6.8742 -6.8687 -5.4573 -5.4526 -5.4377 -5.4232 -3.3413 -3.3082 -3.2956 -3.2903 -3.2506 -3.2364 -2.1234 -1.9656 -1.7577 -1.6126 -0.6697 -0.6363 0.7140 0.7185 2.4068 2.4104 2.7507 2.7677 2.9468 2.9616 3.6240 3.6273 4.0211 4.0317 4.5280 4.5288 8.4517 8.5013 9.3110 9.3310 10.3162 10.4642 11.0632 11.1588 k = 0.5000 0.0456-0.0931 ( 3546 PWs) bands (ev): -17.5974 -17.5971 -13.6096 -13.6035 -13.4436 -13.4370 -6.8823 -6.8761 -5.4573 -5.4520 -5.4388 -5.4223 -3.3445 -3.3068 -3.2959 -3.2899 -3.2518 -3.2356 -2.1301 -1.9611 -1.7350 -1.5805 -0.6707 -0.6318 0.6994 0.7045 2.4287 2.4320 2.7478 2.7688 2.9233 2.9407 3.6246 3.6285 4.0295 4.0416 4.5233 4.5240 8.4808 8.5395 9.3015 9.3249 10.2830 10.4514 11.0378 11.1317 k = 0.5000 0.0554-0.1033 ( 3548 PWs) bands (ev): -17.5954 -17.5951 -13.6100 -13.6031 -13.4473 -13.4398 -6.8915 -6.8848 -5.4573 -5.4515 -5.4398 -5.4214 -3.3477 -3.3059 -3.2958 -3.2895 -3.2530 -3.2349 -2.1344 -1.9573 -1.7082 -1.5473 -0.6717 -0.6273 0.6841 0.6898 2.4505 2.4530 2.7454 2.7708 2.8991 2.9187 3.6258 3.6301 4.0390 4.0525 4.5175 4.5181 8.5133 8.5816 9.2908 9.3175 10.2473 10.4345 11.0113 11.0999 k = 0.5000 0.0652-0.1135 ( 3548 PWs) bands (ev): -17.5932 -17.5929 -13.6104 -13.6026 -13.4514 -13.4430 -6.9017 -6.8947 -5.4573 -5.4509 -5.4407 -5.4206 -3.3508 -3.3056 -3.2952 -3.2889 -3.2541 -3.2343 -2.1362 -1.9531 -1.6783 -1.5131 -0.6727 -0.6229 0.6688 0.6751 2.4698 2.4714 2.7442 2.7745 2.8754 2.8967 3.6276 3.6325 4.0497 4.0645 4.5106 4.5110 8.5488 8.6273 9.2789 9.3090 10.2095 10.4135 10.9838 11.0645 k = 0.5000 0.0749-0.1237 ( 3546 PWs) bands (ev): -17.5908 -17.5904 -13.6108 -13.6022 -13.4558 -13.4466 -6.9131 -6.9058 -5.4571 -5.4503 -5.4414 -5.4198 -3.3537 -3.3057 -3.2942 -3.2882 -3.2551 -3.2338 -2.1355 -1.9480 -1.6463 -1.4782 -0.6739 -0.6188 0.6540 0.6607 2.4840 2.4847 2.7457 2.7807 2.8541 2.8759 3.6302 3.6355 4.0614 4.0775 4.5023 4.5026 8.5865 8.6757 9.2661 9.2993 10.1697 10.3883 10.9547 11.0268 k = 0.5000 0.0847-0.1339 ( 3546 PWs) bands (ev): -17.5882 -17.5877 -13.6112 -13.6019 -13.4605 -13.4505 -6.9255 -6.9180 -5.4570 -5.4499 -5.4419 -5.4191 -3.3564 -3.3061 -3.2928 -3.2874 -3.2561 -3.2333 -2.1323 -1.9415 -1.6128 -1.4428 -0.6754 -0.6152 0.6401 0.6473 2.4898 2.4903 2.7513 2.7902 2.8376 2.8573 3.6336 3.6393 4.0742 4.0915 4.4924 4.4928 8.6255 8.7261 9.2526 9.2885 10.1281 10.3593 10.9234 10.9880 k = 0.5000 0.0945-0.1441 ( 3538 PWs) bands (ev): -17.5853 -17.5848 -13.6116 -13.6015 -13.4655 -13.4547 -6.9389 -6.9314 -5.4568 -5.4495 -5.4421 -5.4185 -3.3588 -3.3067 -3.2913 -3.2864 -3.2570 -3.2330 -2.1266 -1.9334 -1.5783 -1.4073 -0.6773 -0.6121 0.6277 0.6351 2.4849 2.4867 2.7608 2.8018 2.8301 2.8420 3.6378 3.6439 4.0880 4.1064 4.4807 4.4816 8.6650 8.7775 9.2388 9.2771 10.0851 10.3265 10.8885 10.9499 k = 0.5000 0.1042-0.1543 ( 3540 PWs) bands (ev): -17.5822 -17.5817 -13.6121 -13.6012 -13.4708 -13.4591 -6.9533 -6.9460 -5.4566 -5.4492 -5.4419 -5.4180 -3.3610 -3.3072 -3.2897 -3.2853 -3.2579 -3.2327 -2.1183 -1.9234 -1.5433 -1.3717 -0.6797 -0.6098 0.6171 0.6248 2.4693 2.4730 2.7691 2.8115 2.8292 2.8423 3.6429 3.6493 4.1029 4.1222 4.4672 4.4687 8.7038 8.8283 9.2256 9.2653 10.0408 10.2902 10.8487 10.9139 k = 0.5000 0.1140-0.1645 ( 3544 PWs) bands (ev): -17.5790 -17.5784 -13.6125 -13.6009 -13.4763 -13.4638 -6.9687 -6.9616 -5.4565 -5.4491 -5.4415 -5.4175 -3.3628 -3.3077 -3.2882 -3.2839 -3.2587 -3.2325 -2.1077 -1.9116 -1.5080 -1.3364 -0.6828 -0.6084 0.6089 0.6166 2.4448 2.4506 2.7706 2.8118 2.8382 2.8654 3.6488 3.6556 4.1187 4.1390 4.4518 4.4540 8.7405 8.8763 9.2142 9.2542 9.9956 10.2505 10.8037 10.8804 k = 0.5000 0.1237-0.1747 ( 3536 PWs) bands (ev): -17.5755 -17.5750 -13.6130 -13.6006 -13.4819 -13.4688 -6.9851 -6.9782 -5.4565 -5.4489 -5.4407 -5.4170 -3.3642 -3.3080 -3.2867 -3.2822 -3.2594 -3.2323 -2.0947 -1.8977 -1.4728 -1.3015 -0.6866 -0.6082 0.6034 0.6109 2.4134 2.4214 2.7680 2.8045 2.8649 2.8949 3.6555 3.6626 4.1356 4.1567 4.4344 4.4374 8.7737 8.9182 9.2063 9.2456 9.9496 10.2078 10.7544 10.8485 k = 0.5000 0.1335-0.1849 ( 3538 PWs) bands (ev): -17.5719 -17.5713 -13.6135 -13.6004 -13.4877 -13.4739 -7.0023 -6.9958 -5.4565 -5.4487 -5.4397 -5.4166 -3.3653 -3.3081 -3.2852 -3.2804 -3.2601 -3.2321 -2.0794 -1.8820 -1.4380 -1.2674 -0.6914 -0.6092 0.6010 0.6081 2.3775 2.3874 2.7646 2.7977 2.8972 2.9276 3.6630 3.6704 4.1534 4.1753 4.4148 4.4187 8.8013 8.9492 9.2029 9.2438 9.9031 10.1621 10.7017 10.8171 k = 0.5000 0.1433-0.1951 ( 3538 PWs) bands (ev): -17.5682 -17.5676 -13.6140 -13.6003 -13.4936 -13.4791 -7.0204 -7.0144 -5.4566 -5.4484 -5.4386 -5.4161 -3.3660 -3.3080 -3.2838 -3.2784 -3.2606 -3.2319 -2.0618 -1.8643 -1.4038 -1.2341 -0.6971 -0.6117 0.6020 0.6084 2.3385 2.3502 2.7614 2.7921 2.9319 2.9621 3.6713 3.6790 4.1723 4.1948 4.3930 4.3979 8.8214 8.9651 9.2017 9.2556 9.8564 10.1136 10.6462 10.7854 k = 0.5000 0.1530-0.2053 ( 3538 PWs) bands (ev): -17.5643 -17.5637 -13.6146 -13.6002 -13.4996 -13.4845 -7.0392 -7.0337 -5.4568 -5.4479 -5.4373 -5.4156 -3.3663 -3.3076 -3.2824 -3.2762 -3.2610 -3.2317 -2.0422 -1.8448 -1.3705 -1.2018 -0.7038 -0.6157 0.6065 0.6119 2.2979 2.3111 2.7587 2.7875 2.9678 2.9974 3.6803 3.6882 4.1921 4.2152 4.3689 4.3749 8.8323 8.9654 9.2014 9.2835 9.8098 10.0627 10.5886 10.7527 k = 0.5000 0.1628-0.2155 ( 3540 PWs) bands (ev): -17.5603 -17.5597 -13.6151 -13.6002 -13.5057 -13.4900 -7.0588 -7.0538 -5.4571 -5.4473 -5.4360 -5.4151 -3.3662 -3.3070 -3.2810 -3.2741 -3.2611 -3.2315 -2.0205 -1.8235 -1.3381 -1.1708 -0.7116 -0.6212 0.6146 0.6189 2.2566 2.2710 2.7564 2.7838 3.0038 3.0328 3.6900 3.6982 4.2129 4.2365 4.3424 4.3496 8.8327 8.9530 9.2033 9.3225 9.7636 10.0094 10.5294 10.7187 k = 0.5000 0.1726-0.2257 ( 3548 PWs) bands (ev): -17.5563 -17.5556 -13.6158 -13.6003 -13.5117 -13.4955 -7.0792 -7.0746 -5.4573 -5.4466 -5.4347 -5.4146 -3.3657 -3.3061 -3.2796 -3.2720 -3.2611 -3.2313 -1.9970 -1.8005 -1.3070 -1.1412 -0.7205 -0.6283 0.6265 0.6293 2.2154 2.2308 2.7545 2.7810 3.0395 3.0678 3.7004 3.7087 4.2346 4.2584 4.3138 4.3220 8.8229 8.9315 9.2080 9.3666 9.7183 9.9539 10.4693 10.6834 k = 0.5000 0.1823-0.2359 ( 3550 PWs) bands (ev): -17.5521 -17.5514 -13.6164 -13.6005 -13.5177 -13.5011 -7.1001 -7.0960 -5.4575 -5.4458 -5.4333 -5.4140 -3.3648 -3.3049 -3.2781 -3.2700 -3.2607 -3.2310 -1.9717 -1.7759 -1.2772 -1.1131 -0.7304 -0.6371 0.6418 0.6436 2.1748 2.1910 2.7531 2.7788 3.0745 3.1020 3.7112 3.7198 4.2568 4.2760 4.2876 4.2925 8.8042 8.9034 9.2141 9.4110 9.6748 9.8966 10.4090 10.6471 k = 0.5000 0.1921-0.2461 ( 3546 PWs) bands (ev): -17.5478 -17.5471 -13.6171 -13.6008 -13.5236 -13.5067 -7.1216 -7.1179 -5.4577 -5.4448 -5.4319 -5.4133 -3.3634 -3.3035 -3.2765 -3.2683 -3.2598 -3.2306 -1.9448 -1.7498 -1.2490 -1.0867 -0.7413 -0.6473 0.6600 0.6622 2.1353 2.1522 2.7521 2.7774 3.1085 3.1352 3.7226 3.7314 4.2473 4.2584 4.2819 4.3063 8.7782 8.8701 9.2198 9.4509 9.6352 9.8375 10.3496 10.6103 k = 0.5000 0.2019-0.2563 ( 3548 PWs) bands (ev): -17.5435 -17.5428 -13.6178 -13.6012 -13.5294 -13.5122 -7.1436 -7.1402 -5.4578 -5.4437 -5.4306 -5.4126 -3.3618 -3.3017 -3.2749 -3.2670 -3.2583 -3.2303 -1.9164 -1.7223 -1.2225 -1.0620 -0.7530 -0.6589 0.6809 0.6849 2.0974 2.1148 2.7515 2.7766 3.1413 3.1671 3.7344 3.7434 4.2114 4.2246 4.3054 4.3304 8.7463 8.8325 9.2230 9.4784 9.6050 9.7773 10.2927 10.5736 k = 0.5000 0.2116-0.2665 ( 3552 PWs) bands (ev): -17.5392 -17.5385 -13.6186 -13.6018 -13.5350 -13.5177 -7.1660 -7.1628 -5.4577 -5.4426 -5.4293 -5.4118 -3.3598 -3.2997 -3.2733 -3.2660 -3.2564 -3.2298 -1.8868 -1.6935 -1.1979 -1.0391 -0.7654 -0.6718 0.7050 0.7112 2.0613 2.0790 2.7514 2.7764 3.1728 3.1977 3.7467 3.7558 4.1730 4.1879 4.3301 4.3553 8.7099 8.7914 9.2218 9.4802 9.5949 9.7164 10.2402 10.5379 k = 0.5000 0.2214-0.2767 ( 3552 PWs) bands (ev): -17.5349 -17.5341 -13.6194 -13.6025 -13.5404 -13.5230 -7.1887 -7.1855 -5.4576 -5.4414 -5.4281 -5.4110 -3.3574 -3.2975 -3.2716 -3.2652 -3.2542 -3.2293 -1.8560 -1.6636 -1.1752 -1.0182 -0.7784 -0.6857 0.7321 0.7405 2.0273 2.0453 2.7517 2.7768 3.2028 3.2268 3.7592 3.7685 4.1324 4.1491 4.3553 4.3808 8.6699 8.7472 9.2147 9.4569 9.5998 9.6573 10.1947 10.5037 k = 0.5000 0.2311-0.2869 ( 3540 PWs) bands (ev): -17.5305 -17.5298 -13.6202 -13.6034 -13.5456 -13.5283 -7.2117 -7.2084 -5.4573 -5.4401 -5.4269 -5.4101 -3.3548 -3.2950 -3.2698 -3.2643 -3.2518 -3.2287 -1.8242 -1.6328 -1.1547 -0.9991 -0.7916 -0.7006 0.7621 0.7728 1.9956 2.0136 2.7524 2.7777 3.2313 3.2544 3.7720 3.7815 4.0899 4.1084 4.3810 4.4066 8.6269 8.7003 9.2005 9.4233 9.5810 9.6213 10.1593 10.4719 k = 0.5000 0.2409-0.2971 ( 3544 PWs) bands (ev): -17.5262 -17.5254 -13.6211 -13.6045 -13.5505 -13.5334 -7.2347 -7.2313 -5.4570 -5.4387 -5.4258 -5.4092 -3.3518 -3.2923 -3.2680 -3.2635 -3.2492 -3.2281 -1.7917 -1.6011 -1.1364 -0.9821 -0.8049 -0.7163 0.7947 0.8078 1.9663 1.9843 2.7534 2.7791 3.2583 3.2804 3.7850 3.7946 4.0456 4.0661 4.4070 4.4326 8.5814 8.6511 9.1787 9.3862 9.5255 9.6120 10.1366 10.4432 k = 0.5000 0.2507-0.3072 ( 3538 PWs) bands (ev): -17.5218 -17.5211 -13.6221 -13.6058 -13.5551 -13.5384 -7.2579 -7.2542 -5.4564 -5.4373 -5.4247 -5.4082 -3.3486 -3.2895 -3.2661 -3.2625 -3.2466 -3.2274 -1.7587 -1.5688 -1.1205 -0.9671 -0.8180 -0.7325 0.8298 0.8451 1.9395 1.9574 2.7547 2.7808 3.2837 3.3048 3.7982 3.8079 3.9999 4.0223 4.4331 4.4587 8.5338 8.5998 9.1497 9.3464 9.4681 9.5929 10.1277 10.4183 k = 0.5000 0.2604-0.3174 ( 3540 PWs) bands (ev): -17.5176 -17.5169 -13.6231 -13.6072 -13.5593 -13.5432 -7.2809 -7.2770 -5.4558 -5.4359 -5.4236 -5.4073 -3.3452 -3.2865 -3.2642 -3.2615 -3.2441 -3.2267 -1.7253 -1.5359 -1.1071 -0.9541 -0.8304 -0.7491 0.8672 0.8845 1.9153 1.9329 2.7561 2.7827 3.3076 3.3277 3.8114 3.8212 3.9531 3.9775 4.4591 4.4847 8.4843 8.5467 9.1143 9.3028 9.4140 9.5607 10.1309 10.3976 k = 0.5000 0.2702-0.3276 ( 3540 PWs) bands (ev): -17.5134 -17.5127 -13.6241 -13.6089 -13.5632 -13.5479 -7.3037 -7.2996 -5.4550 -5.4344 -5.4226 -5.4064 -3.3415 -3.2834 -3.2623 -3.2604 -3.2415 -3.2259 -1.6917 -1.5028 -1.0965 -0.9432 -0.8418 -0.7658 0.9065 0.9258 1.8936 1.9109 2.7575 2.7846 3.3300 3.3491 3.8247 3.8345 3.9057 3.9322 4.4850 4.5105 8.4333 8.4921 9.0741 9.2538 9.3647 9.5179 10.1432 10.3816 k = 0.5000 0.2800-0.3378 ( 3540 PWs) bands (ev): -17.5092 -17.5086 -13.6251 -13.6108 -13.5667 -13.5523 -7.3262 -7.3219 -5.4540 -5.4329 -5.4217 -5.4055 -3.3377 -3.2802 -3.2604 -3.2591 -3.2391 -3.2251 -1.6583 -1.4695 -1.0887 -0.9342 -0.8519 -0.7825 0.9476 0.9687 1.8744 1.8913 2.7587 2.7863 3.3509 3.3690 3.8376 3.8475 3.8583 3.8872 4.5105 4.5360 8.3810 8.4362 9.0303 9.1998 9.3195 9.4678 10.1611 10.3706 k = 0.5000 0.2897-0.3480 ( 3536 PWs) bands (ev): -17.5052 -17.5046 -13.6262 -13.6129 -13.5699 -13.5565 -7.3482 -7.3438 -5.4530 -5.4314 -5.4207 -5.4048 -3.3337 -3.2769 -3.2584 -3.2578 -3.2366 -3.2242 -1.6252 -1.4363 -1.0837 -0.9272 -0.8602 -0.7989 0.9903 1.0129 1.8576 1.8741 2.7593 2.7874 3.3703 3.3874 3.8107 3.8367 3.8543 3.8631 4.5356 4.5609 8.3276 8.3792 8.9842 9.1426 9.2766 9.4130 10.1820 10.3646 k = 0.5000 0.2995-0.3582 ( 3534 PWs) bands (ev): -17.5013 -17.5006 -13.6273 -13.6151 -13.5727 -13.5604 -7.3698 -7.3652 -5.4517 -5.4299 -5.4198 -5.4041 -3.3295 -3.2737 -3.2566 -3.2562 -3.2343 -3.2233 -1.5927 -1.4035 -1.0816 -0.9221 -0.8666 -0.8149 1.0343 1.0584 1.8431 1.8590 2.7590 2.7874 3.3884 3.4044 3.7646 3.7947 3.8661 3.8753 4.5600 4.5852 8.2733 8.3215 8.9369 9.0841 9.2345 9.3556 10.2039 10.3634 k = 0.5000 0.3093-0.3684 ( 3528 PWs) bands (ev): -17.4975 -17.4969 -13.6284 -13.6174 -13.5752 -13.5642 -7.3908 -7.3861 -5.4503 -5.4284 -5.4189 -5.4035 -3.3252 -3.2704 -3.2549 -3.2543 -3.2321 -3.2224 -1.5610 -1.3714 -1.0821 -0.9186 -0.8711 -0.8301 1.0796 1.1048 1.8307 1.8460 2.7573 2.7859 3.4051 3.4201 3.7202 3.7520 3.8791 3.8882 4.5837 4.6087 8.2185 8.2633 8.8891 9.0254 9.1922 9.2971 10.2257 10.3668 k = 0.5000 0.3190-0.3786 ( 3534 PWs) bands (ev): -17.4938 -17.4932 -13.6295 -13.6197 -13.5774 -13.5677 -7.4111 -7.4064 -5.4489 -5.4269 -5.4181 -5.4030 -3.3208 -3.2673 -3.2533 -3.2524 -3.2300 -3.2215 -1.5304 -1.3402 -1.0849 -0.9162 -0.8744 -0.8443 1.1258 1.1520 1.8203 1.8349 2.7538 2.7823 3.4204 3.4344 3.6784 3.7113 3.8922 3.9011 4.6066 4.6312 8.1633 8.2049 8.8415 8.9676 9.1495 9.2385 10.2468 10.3741 k = 0.5000 0.3288-0.3888 ( 3532 PWs) bands (ev): -17.4903 -17.4897 -13.6307 -13.6221 -13.5794 -13.5709 -7.4306 -7.4259 -5.4472 -5.4255 -5.4173 -5.4027 -3.3163 -3.2643 -3.2517 -3.2505 -3.2280 -3.2206 -1.5011 -1.3105 -1.0891 -0.9146 -0.8774 -0.8567 1.1728 1.1998 1.8116 1.8255 2.7478 2.7758 3.4345 3.4474 3.6401 3.6735 3.9051 3.9137 4.6284 4.6526 8.1082 8.1467 8.7947 8.9113 9.1066 9.1808 10.2670 10.3845 k = 0.5000 0.3385-0.3990 ( 3532 PWs) bands (ev): -17.4869 -17.4864 -13.6318 -13.6244 -13.5811 -13.5739 -7.4493 -7.4447 -5.4455 -5.4241 -5.4165 -5.4025 -3.3118 -3.2614 -3.2500 -3.2486 -3.2261 -3.2196 -1.4735 -1.2829 -1.0940 -0.9135 -0.8816 -0.8659 1.2204 1.2480 1.8044 1.8177 2.7388 2.7659 3.4473 3.4592 3.6060 3.6393 3.9178 3.9261 4.6492 4.6729 8.0535 8.0889 8.7491 8.8569 9.0637 9.1246 10.2864 10.3970 k = 0.5000 0.3483-0.4092 ( 3530 PWs) bands (ev): -17.4837 -17.4832 -13.6329 -13.6267 -13.5827 -13.5767 -7.4671 -7.4625 -5.4437 -5.4227 -5.4157 -5.4024 -3.3072 -3.2588 -3.2483 -3.2468 -3.2244 -3.2187 -1.4476 -1.2583 -1.0983 -0.9132 -0.8880 -0.8706 1.2685 1.2965 1.7987 1.8111 2.7264 2.7520 3.4589 3.4697 3.5769 3.6093 3.9302 3.9380 4.6688 4.6919 7.9996 8.0321 8.7053 8.8048 9.0213 9.0705 10.3053 10.4107 k = 0.5000 0.3581-0.4194 ( 3526 PWs) bands (ev): -17.4807 -17.4803 -13.6340 -13.6288 -13.5841 -13.5792 -7.4838 -7.4794 -5.4417 -5.4214 -5.4150 -5.4024 -3.3026 -3.2564 -3.2466 -3.2450 -3.2228 -3.2178 -1.4237 -1.2381 -1.1004 -0.9149 -0.8936 -0.8727 1.3169 1.3450 1.7941 1.8057 2.7100 2.7336 3.4694 3.4789 3.5535 3.5841 3.9421 3.9495 4.6871 4.7095 7.9469 7.9766 8.6634 8.7552 8.9799 9.0188 10.3238 10.4248 k = 0.5000 0.3678-0.4296 ( 3520 PWs) bands (ev): -17.4779 -17.4775 -13.6351 -13.6308 -13.5854 -13.5815 -7.4995 -7.4953 -5.4397 -5.4201 -5.4143 -5.4027 -3.2980 -3.2542 -3.2448 -3.2433 -3.2213 -3.2169 -1.4020 -1.2237 -1.0986 -0.9196 -0.8956 -0.8739 1.3654 1.3935 1.7905 1.8012 2.6897 2.7107 3.4784 3.4867 3.5362 3.5638 3.9536 3.9605 4.7042 4.7256 7.8959 7.9229 8.6240 8.7083 8.9399 8.9701 10.3419 10.4386 k = 0.5000 0.3776-0.4398 ( 3518 PWs) bands (ev): -17.4753 -17.4749 -13.6362 -13.6327 -13.5866 -13.5836 -7.5141 -7.5101 -5.4377 -5.4190 -5.4136 -5.4030 -3.2934 -3.2525 -3.2431 -3.2418 -3.2199 -3.2160 -1.3825 -1.2162 -1.0918 -0.9261 -0.8946 -0.8746 1.4137 1.4416 1.7877 1.7976 2.6653 2.6834 3.4858 3.4930 3.5255 3.5485 3.9645 3.9709 4.7198 4.7402 7.8470 7.8715 8.5873 8.6643 8.9017 8.9246 10.3598 10.4515 k = 0.5000 0.3874-0.4500 ( 3512 PWs) bands (ev): -17.4729 -17.4725 -13.6372 -13.6344 -13.5876 -13.5854 -7.5275 -7.5237 -5.4355 -5.4178 -5.4130 -5.4036 -3.2889 -3.2510 -3.2414 -3.2403 -3.2187 -3.2152 -1.3652 -1.2149 -1.0807 -0.9329 -0.8921 -0.8750 1.4616 1.4890 1.7857 1.7947 2.6373 2.6522 3.4905 3.4985 3.5212 3.5378 3.9748 3.9807 4.7341 4.7533 7.8009 7.8228 8.5534 8.6234 8.8658 8.8827 10.3772 10.4633 k = 0.5000 0.3971-0.4602 ( 3512 PWs) bands (ev): -17.4707 -17.4704 -13.6381 -13.6359 -13.5886 -13.5870 -7.5396 -7.5362 -5.4334 -5.4168 -5.4125 -5.4042 -3.2845 -3.2499 -3.2399 -3.2390 -3.2176 -3.2145 -1.3500 -1.2180 -1.0670 -0.9394 -0.8888 -0.8751 1.5086 1.5354 1.7843 1.7924 2.6063 2.6180 3.4929 3.5037 3.5217 3.5315 3.9843 3.9896 4.7469 4.7647 7.7578 7.7773 8.5228 8.5856 8.8326 8.8446 10.3941 10.4737 k = 0.5000 0.4069-0.4704 ( 3502 PWs) bands (ev): -17.4688 -17.4685 -13.6390 -13.6372 -13.5895 -13.5884 -7.5504 -7.5473 -5.4312 -5.4159 -5.4121 -5.4050 -3.2802 -3.2492 -3.2384 -3.2378 -3.2166 -3.2138 -1.3369 -1.2237 -1.0525 -0.9454 -0.8852 -0.8748 1.5544 1.5803 1.7835 1.7907 2.5731 2.5817 3.4950 3.5082 3.5245 3.5288 3.9930 3.9978 4.7584 4.7746 7.7185 7.7355 8.4955 8.5512 8.8024 8.8105 10.4102 10.4825 k = 0.5000 0.4167-0.4806 ( 3502 PWs) bands (ev): -17.4671 -17.4668 -13.6397 -13.6383 -13.5903 -13.5895 -7.5599 -7.5572 -5.4290 -5.4151 -5.4117 -5.4060 -3.2761 -3.2489 -3.2372 -3.2367 -3.2157 -3.2132 -1.3255 -1.2307 -1.0385 -0.9508 -0.8814 -0.8741 1.5983 1.6229 1.7833 1.7896 2.5388 2.5445 3.4981 3.5116 3.5279 3.5292 4.0009 4.0051 4.7684 4.7828 7.6832 7.6978 8.4719 8.5203 8.7754 8.7806 10.4255 10.4895 k = 0.5000 0.4264-0.4908 ( 3506 PWs) bands (ev): -17.4656 -17.4654 -13.6404 -13.6393 -13.5910 -13.5905 -7.5681 -7.5657 -5.4268 -5.4144 -5.4114 -5.4071 -3.2722 -3.2489 -3.2361 -3.2358 -3.2149 -3.2127 -1.3156 -1.2382 -1.0256 -0.9558 -0.8777 -0.8731 1.6392 1.6622 1.7838 1.7893 2.5045 2.5078 3.5020 3.5143 3.5310 3.5315 4.0078 4.0113 4.7770 4.7895 7.6525 7.6647 8.4519 8.4930 8.7519 8.7550 10.4397 10.4947 k = 0.5000 0.4362-0.5010 ( 3506 PWs) bands (ev): -17.4644 -17.4642 -13.6410 -13.6401 -13.5915 -13.5913 -7.5748 -7.5729 -5.4247 -5.4139 -5.4111 -5.4082 -3.2684 -3.2494 -3.2352 -3.2350 -3.2142 -3.2124 -1.3069 -1.2459 -1.0141 -0.9605 -0.8743 -0.8717 1.6761 1.6968 1.7855 1.7902 2.4719 2.4733 3.5062 3.5164 3.5340 3.5345 4.0137 4.0166 4.7843 4.7947 7.6267 7.6366 8.4360 8.4695 8.7322 8.7338 10.4526 10.4980 k = 0.5416 0.4759 0.4140 ( 3506 PWs) bands (ev): -17.4644 -17.4642 -13.6410 -13.6401 -13.5915 -13.5913 -7.5748 -7.5729 -5.4247 -5.4139 -5.4111 -5.4082 -3.2684 -3.2494 -3.2352 -3.2350 -3.2142 -3.2124 -1.3069 -1.2459 -1.0141 -0.9605 -0.8743 -0.8717 1.6761 1.6968 1.7855 1.7902 2.4719 2.4733 3.5062 3.5164 3.5340 3.5345 4.0137 4.0166 4.7843 4.7947 7.6267 7.6366 8.4360 8.4695 8.7322 8.7338 10.4526 10.4980 k = 0.5333 0.4763 0.4227 ( 3500 PWs) bands (ev): -17.4635 -17.4634 -13.6414 -13.6407 -13.5920 -13.5918 -7.5794 -7.5778 -5.4229 -5.4136 -5.4110 -5.4092 -3.2654 -3.2501 -3.2346 -3.2345 -3.2136 -3.2122 -1.3002 -1.2524 -1.0056 -0.9644 -0.8718 -0.8705 1.7029 1.7208 1.7884 1.7922 2.4464 2.4468 3.5098 3.5179 3.5364 3.5368 4.0179 4.0202 4.7895 4.7980 7.6088 7.6167 8.4256 8.4525 8.7184 8.7193 10.4626 10.4994 k = 0.5250 0.4767 0.4314 ( 3500 PWs) bands (ev): -17.4629 -17.4628 -13.6417 -13.6411 -13.5923 -13.5922 -7.5829 -7.5818 -5.4211 -5.4136 -5.4109 -5.4101 -3.2627 -3.2510 -3.2341 -3.2341 -3.2132 -3.2120 -1.2940 -1.2587 -0.9981 -0.9683 -0.8699 -0.8693 1.7241 1.7381 1.7932 1.7958 2.4242 2.4248 3.5130 3.5189 3.5385 3.5387 4.0212 4.0229 4.7938 4.8002 7.5950 7.6009 8.4181 8.4384 8.7076 8.7080 10.4715 10.4994 k = 0.5166 0.4771 0.4401 ( 3504 PWs) bands (ev): -17.4624 -17.4623 -13.6418 -13.6415 -13.5925 -13.5925 -7.5854 -7.5846 -5.4195 -5.4141 -5.4109 -5.4106 -3.2601 -3.2523 -3.2338 -3.2338 -3.2128 -3.2120 -1.2881 -1.2649 -0.9916 -0.9722 -0.8684 -0.8682 1.7388 1.7480 1.7995 1.8006 2.4071 2.4078 3.5157 3.5195 3.5401 3.5402 4.0237 4.0248 4.7971 4.8014 7.5852 7.5892 8.4138 8.4273 8.6998 8.6999 10.4793 10.4980 k = 0.5083 0.4774 0.4488 ( 3504 PWs) bands (ev): -17.4621 -17.4621 -13.6419 -13.6417 -13.5927 -13.5927 -7.5868 -7.5864 -5.4179 -5.4151 -5.4108 -5.4108 -3.2578 -3.2539 -3.2336 -3.2336 -3.2125 -3.2121 -1.2824 -1.2708 -0.9859 -0.9764 -0.8676 -0.8675 1.7476 1.7520 1.8049 1.8050 2.3964 2.3968 3.5177 3.5196 3.5411 3.5411 4.0253 4.0259 4.7996 4.8017 7.5798 7.5817 8.4125 8.4193 8.6951 8.6951 10.4859 10.4953 k = 0.5000 0.4778 0.4575 ( 3504 PWs) bands (ev): -17.4620 -17.4620 -13.6419 -13.6419 -13.5927 -13.5927 -7.5872 -7.5872 -5.4164 -5.4164 -5.4109 -5.4109 -3.2557 -3.2557 -3.2335 -3.2335 -3.2122 -3.2122 -1.2766 -1.2766 -0.9809 -0.9809 -0.8673 -0.8673 1.7517 1.7517 1.8069 1.8069 2.3929 2.3929 3.5190 3.5190 3.5414 3.5414 4.0260 4.0260 4.8011 4.8011 7.5786 7.5786 8.4144 8.4144 8.6935 8.6935 10.4912 10.4912 k = 0.5000 0.4778 0.4575 ( 3504 PWs) bands (ev): -17.4620 -17.4620 -13.6419 -13.6419 -13.5927 -13.5927 -7.5872 -7.5872 -5.4164 -5.4164 -5.4109 -5.4109 -3.2557 -3.2557 -3.2335 -3.2335 -3.2122 -3.2122 -1.2766 -1.2766 -0.9809 -0.9809 -0.8673 -0.8673 1.7517 1.7517 1.8069 1.8069 2.3929 2.3929 3.5190 3.5190 3.5414 3.5414 4.0260 4.0260 4.8011 4.8011 7.5786 7.5786 8.4144 8.4144 8.6935 8.6935 10.4912 10.4912 k = 0.4915 0.4697 0.4498 ( 3498 PWs) bands (ev): -17.4621 -17.4621 -13.6418 -13.6418 -13.5926 -13.5926 -7.5866 -7.5866 -5.4164 -5.4164 -5.4111 -5.4106 -3.2557 -3.2557 -3.2338 -3.2334 -3.2123 -3.2123 -1.2771 -1.2771 -0.9815 -0.9815 -0.8683 -0.8675 1.7524 1.7524 1.8072 1.8079 2.3931 2.3931 3.5183 3.5183 3.5407 3.5409 4.0257 4.0257 4.8006 4.8006 7.5797 7.5797 8.4161 8.4161 8.6952 8.6955 10.4910 10.4910 k = 0.4831 0.4616 0.4420 ( 3498 PWs) bands (ev): -17.4626 -17.4626 -13.6414 -13.6414 -13.5923 -13.5922 -7.5848 -7.5848 -5.4166 -5.4166 -5.4115 -5.4105 -3.2558 -3.2558 -3.2343 -3.2335 -3.2124 -3.2124 -1.2787 -1.2787 -0.9834 -0.9834 -0.8705 -0.8690 1.7543 1.7543 1.8088 1.8101 2.3939 2.3939 3.5164 3.5164 3.5387 3.5390 4.0249 4.0249 4.7989 4.7989 7.5828 7.5828 8.4212 8.4212 8.7006 8.7011 10.4904 10.4904 k = 0.4746 0.4535 0.4342 ( 3504 PWs) bands (ev): -17.4634 -17.4634 -13.6408 -13.6408 -13.5917 -13.5916 -7.5820 -7.5820 -5.4169 -5.4169 -5.4118 -5.4104 -3.2560 -3.2560 -3.2350 -3.2338 -3.2127 -3.2127 -1.2813 -1.2813 -0.9864 -0.9864 -0.8740 -0.8717 1.7576 1.7576 1.8116 1.8136 2.3952 2.3952 3.5132 3.5132 3.5354 3.5359 4.0235 4.0235 4.7961 4.7961 7.5879 7.5879 8.4296 8.4296 8.7096 8.7104 10.4893 10.4893 k = 0.4661 0.4454 0.4265 ( 3504 PWs) bands (ev): -17.4646 -17.4646 -13.6399 -13.6399 -13.5908 -13.5907 -7.5779 -7.5779 -5.4173 -5.4173 -5.4123 -5.4103 -3.2563 -3.2563 -3.2358 -3.2342 -3.2131 -3.2131 -1.2848 -1.2848 -0.9907 -0.9907 -0.8787 -0.8757 1.7621 1.7621 1.8157 1.8183 2.3969 2.3969 3.5087 3.5087 3.5309 3.5315 4.0215 4.0215 4.7922 4.7922 7.5950 7.5950 8.4414 8.4414 8.7222 8.7233 10.4879 10.4879 k = 0.4576 0.4373 0.4187 ( 3516 PWs) bands (ev): -17.4660 -17.4660 -13.6388 -13.6388 -13.5897 -13.5896 -7.5727 -7.5727 -5.4178 -5.4178 -5.4128 -5.4103 -3.2567 -3.2567 -3.2369 -3.2349 -3.2136 -3.2136 -1.2894 -1.2894 -0.9961 -0.9961 -0.8846 -0.8809 1.7679 1.7679 1.8210 1.8243 2.3989 2.3989 3.5029 3.5029 3.5251 3.5259 4.0189 4.0189 4.7872 4.7872 7.6040 7.6040 8.4564 8.4564 8.7383 8.7398 10.4862 10.4862 k = 0.4492 0.4292 0.4110 ( 3513 PWs) bands (ev): -17.4678 -17.4678 -13.6375 -13.6375 -13.5884 -13.5883 -7.5664 -7.5664 -5.4184 -5.4184 -5.4133 -5.4103 -3.2572 -3.2572 -3.2381 -3.2357 -3.2142 -3.2142 -1.2948 -1.2948 -1.0028 -1.0028 -0.8917 -0.8872 1.7750 1.7750 1.8277 1.8316 2.4012 2.4012 3.4960 3.4960 3.5181 3.5191 4.0159 4.0159 4.7813 4.7813 7.6148 7.6148 8.4747 8.4747 8.7580 8.7598 10.4843 10.4843 k = 0.4407 0.4211 0.4032 ( 3513 PWs) bands (ev): -17.4699 -17.4699 -13.6359 -13.6359 -13.5868 -13.5867 -7.5590 -7.5590 -5.4191 -5.4191 -5.4139 -5.4104 -3.2577 -3.2577 -3.2395 -3.2366 -3.2149 -3.2149 -1.3012 -1.3012 -1.0105 -1.0105 -0.9000 -0.8948 1.7834 1.7834 1.8355 1.8400 2.4036 2.4036 3.4879 3.4879 3.5100 3.5112 4.0122 4.0122 4.7744 4.7744 7.6273 7.6273 8.4961 8.4961 8.7812 8.7832 10.4823 10.4823 k = 0.4322 0.4130 0.3955 ( 3519 PWs) bands (ev): -17.4722 -17.4722 -13.6341 -13.6341 -13.5850 -13.5849 -7.5505 -7.5505 -5.4199 -5.4199 -5.4145 -5.4106 -3.2584 -3.2584 -3.2410 -3.2378 -3.2157 -3.2157 -1.3083 -1.3083 -1.0194 -1.0194 -0.9095 -0.9036 1.7931 1.7931 1.8446 1.8497 2.4061 2.4061 3.4787 3.4787 3.5007 3.5021 4.0081 4.0081 4.7666 4.7666 7.6413 7.6413 8.5206 8.5206 8.8076 8.8099 10.4803 10.4803 k = 0.4237 0.4049 0.3877 ( 3519 PWs) bands (ev): -17.4749 -17.4749 -13.6321 -13.6321 -13.5830 -13.5828 -7.5409 -7.5409 -5.4208 -5.4208 -5.4152 -5.4108 -3.2591 -3.2591 -3.2427 -3.2390 -3.2166 -3.2166 -1.3163 -1.3163 -1.0294 -1.0294 -0.9201 -0.9136 1.8040 1.8040 1.8549 1.8606 2.4085 2.4085 3.4684 3.4684 3.4904 3.4920 4.0034 4.0034 4.7579 4.7579 7.6566 7.6566 8.5481 8.5481 8.8374 8.8399 10.4784 10.4784 k = 0.4153 0.3968 0.3800 ( 3519 PWs) bands (ev): -17.4779 -17.4779 -13.6298 -13.6298 -13.5808 -13.5806 -7.5302 -7.5302 -5.4218 -5.4218 -5.4159 -5.4110 -3.2598 -3.2598 -3.2445 -3.2405 -3.2176 -3.2176 -1.3250 -1.3250 -1.0404 -1.0404 -0.9318 -0.9247 1.8161 1.8161 1.8665 1.8727 2.4107 2.4107 3.4571 3.4571 3.4791 3.4808 3.9982 3.9982 4.7484 4.7484 7.6733 7.6733 8.5784 8.5784 8.8703 8.8730 10.4768 10.4768 k = 0.4068 0.3887 0.3722 ( 3537 PWs) bands (ev): -17.4811 -17.4811 -13.6274 -13.6274 -13.5783 -13.5781 -7.5186 -7.5186 -5.4229 -5.4229 -5.4167 -5.4113 -3.2607 -3.2607 -3.2466 -3.2421 -3.2187 -3.2187 -1.3344 -1.3344 -1.0525 -1.0525 -0.9446 -0.9369 1.8294 1.8294 1.8792 1.8859 2.4125 2.4125 3.4447 3.4447 3.4668 3.4687 3.9926 3.9926 4.7381 4.7381 7.6911 7.6911 8.6115 8.6115 8.9061 8.9091 10.4756 10.4756 k = 0.3983 0.3806 0.3645 ( 3531 PWs) bands (ev): -17.4846 -17.4846 -13.6247 -13.6247 -13.5757 -13.5754 -7.5059 -7.5059 -5.4240 -5.4240 -5.4175 -5.4116 -3.2615 -3.2615 -3.2487 -3.2437 -3.2198 -3.2198 -1.3444 -1.3444 -1.0655 -1.0655 -0.9584 -0.9502 1.8439 1.8439 1.8930 1.9002 2.4139 2.4139 3.4315 3.4315 3.4536 3.4557 3.9865 3.9865 4.7271 4.7271 7.7099 7.7099 8.6472 8.6472 8.9450 8.9482 10.4749 10.4749 k = 0.3898 0.3725 0.3567 ( 3531 PWs) bands (ev): -17.4884 -17.4884 -13.6218 -13.6218 -13.5728 -13.5725 -7.4923 -7.4923 -5.4251 -5.4251 -5.4183 -5.4120 -3.2625 -3.2625 -3.2509 -3.2455 -3.2210 -3.2210 -1.3549 -1.3549 -1.0794 -1.0794 -0.9732 -0.9645 1.8596 1.8596 1.9080 1.9157 2.4146 2.4146 3.4175 3.4175 3.4396 3.4418 3.9799 3.9799 4.7152 4.7152 7.7297 7.7297 8.6854 8.6854 8.9866 8.9901 10.4749 10.4749 k = 0.3814 0.3644 0.3489 ( 3525 PWs) bands (ev): -17.4924 -17.4924 -13.6187 -13.6187 -13.5697 -13.5695 -7.4777 -7.4777 -5.4264 -5.4264 -5.4191 -5.4124 -3.2635 -3.2635 -3.2532 -3.2474 -3.2222 -3.2222 -1.3660 -1.3660 -1.0941 -1.0941 -0.9890 -0.9798 1.8764 1.8764 1.9242 1.9323 2.4146 2.4146 3.4026 3.4026 3.4248 3.4272 3.9730 3.9730 4.7025 4.7025 7.7503 7.7503 8.7260 8.7260 9.0310 9.0347 10.4758 10.4758 k = 0.3729 0.3563 0.3412 ( 3531 PWs) bands (ev): -17.4966 -17.4966 -13.6155 -13.6155 -13.5665 -13.5662 -7.4622 -7.4622 -5.4277 -5.4277 -5.4200 -5.4128 -3.2646 -3.2646 -3.2557 -3.2494 -3.2235 -3.2235 -1.3775 -1.3775 -1.1097 -1.1097 -1.0057 -0.9961 1.8943 1.8943 1.9413 1.9498 2.4137 2.4137 3.3870 3.3870 3.4093 3.4119 3.9656 3.9656 4.6891 4.6891 7.7716 7.7716 8.7689 8.7689 9.0778 9.0817 10.4776 10.4776 k = 0.3644 0.3482 0.3334 ( 3546 PWs) bands (ev): -17.5011 -17.5011 -13.6120 -13.6120 -13.5631 -13.5628 -7.4459 -7.4459 -5.4290 -5.4290 -5.4210 -5.4133 -3.2657 -3.2657 -3.2583 -3.2515 -3.2249 -3.2249 -1.3895 -1.3895 -1.1259 -1.1259 -1.0233 -1.0133 1.9132 1.9132 1.9595 1.9684 2.4119 2.4119 3.3708 3.3708 3.3931 3.3959 3.9578 3.9578 4.6747 4.6747 7.7937 7.7937 8.8138 8.8138 9.1270 9.1312 10.4805 10.4805 k = 0.3559 0.3401 0.3257 ( 3534 PWs) bands (ev): -17.5057 -17.5057 -13.6084 -13.6084 -13.5595 -13.5591 -7.4287 -7.4287 -5.4303 -5.4303 -5.4219 -5.4138 -3.2668 -3.2668 -3.2609 -3.2537 -3.2262 -3.2262 -1.4018 -1.4018 -1.1428 -1.1428 -1.0417 -1.0314 1.9331 1.9331 1.9787 1.9879 2.4091 2.4091 3.3539 3.3539 3.3764 3.3793 3.9497 3.9497 4.6596 4.6596 7.8166 7.8166 8.8607 8.8607 9.1786 9.1829 10.4847 10.4847 k = 0.3475 0.3320 0.3179 ( 3549 PWs) bands (ev): -17.5106 -17.5106 -13.6047 -13.6047 -13.5557 -13.5554 -7.4108 -7.4108 -5.4317 -5.4317 -5.4229 -5.4144 -3.2681 -3.2681 -3.2636 -3.2560 -3.2276 -3.2276 -1.4145 -1.4145 -1.1603 -1.1603 -1.0608 -1.0503 1.9540 1.9540 1.9989 2.0084 2.4051 2.4051 3.3365 3.3365 3.3591 3.3622 3.9413 3.9413 4.6434 4.6434 7.8402 7.8402 8.9094 8.9094 9.2322 9.2367 10.4901 10.4901 k = 0.3390 0.3239 0.3102 ( 3552 PWs) bands (ev): -17.5157 -17.5157 -13.6008 -13.6008 -13.5518 -13.5515 -7.3921 -7.3921 -5.4331 -5.4331 -5.4238 -5.4150 -3.2693 -3.2693 -3.2663 -3.2583 -3.2290 -3.2290 -1.4275 -1.4275 -1.1782 -1.1782 -1.0807 -1.0699 1.9758 1.9758 2.0199 2.0297 2.4001 2.4001 3.3186 3.3186 3.3413 3.3446 3.9325 3.9325 4.6263 4.6263 7.8646 7.8646 8.9598 8.9598 9.2878 9.2924 10.4969 10.4969 k = 0.3305 0.3158 0.3024 ( 3552 PWs) bands (ev): -17.5208 -17.5208 -13.5967 -13.5967 -13.5478 -13.5474 -7.3727 -7.3727 -5.4345 -5.4345 -5.4248 -5.4156 -3.2706 -3.2706 -3.2691 -3.2606 -3.2304 -3.2304 -1.4408 -1.4408 -1.1966 -1.1966 -1.1012 -1.0902 1.9984 1.9984 2.0418 2.0518 2.3939 2.3939 3.3003 3.3003 3.3231 3.3266 3.9235 3.9235 4.6081 4.6081 7.8898 7.8898 9.0118 9.0118 9.3452 9.3500 10.5051 10.5051 k = 0.3220 0.3077 0.2947 ( 3543 PWs) bands (ev): -17.5262 -17.5262 -13.5925 -13.5925 -13.5436 -13.5432 -7.3526 -7.3526 -5.4359 -5.4359 -5.4258 -5.4162 -3.2719 -3.2718 -3.2718 -3.2630 -3.2318 -3.2318 -1.4544 -1.4544 -1.2152 -1.2152 -1.1223 -1.1111 2.0219 2.0219 2.0645 2.0747 2.3865 2.3865 3.2817 3.2817 3.3046 3.3083 3.9142 3.9142 4.5888 4.5888 7.9159 7.9159 9.0651 9.0651 9.4044 9.4093 10.5147 10.5147 k = 0.3136 0.2996 0.2869 ( 3549 PWs) bands (ev): -17.5317 -17.5317 -13.5882 -13.5882 -13.5393 -13.5389 -7.3320 -7.3320 -5.4373 -5.4373 -5.4268 -5.4168 -3.2748 -3.2732 -3.2732 -3.2654 -3.2332 -3.2332 -1.4683 -1.4683 -1.2340 -1.2340 -1.1439 -1.1326 2.0460 2.0460 2.0878 2.0982 2.3780 2.3780 3.2627 3.2627 3.2858 3.2897 3.9048 3.9048 4.5683 4.5683 7.9431 7.9431 9.1196 9.1196 9.4650 9.4701 10.5258 10.5258 k = 0.3051 0.2915 0.2792 ( 3540 PWs) bands (ev): -17.5372 -17.5372 -13.5838 -13.5838 -13.5349 -13.5345 -7.3107 -7.3107 -5.4387 -5.4387 -5.4277 -5.4174 -3.2776 -3.2745 -3.2745 -3.2679 -3.2345 -3.2345 -1.4825 -1.4825 -1.2530 -1.2530 -1.1659 -1.1545 2.0708 2.0708 2.1119 2.1224 2.3683 2.3683 3.2435 3.2435 3.2668 3.2708 3.8951 3.8951 4.5467 4.5467 7.9713 7.9713 9.1753 9.1753 9.5271 9.5324 10.5383 10.5383 k = 0.2966 0.2834 0.2714 ( 3540 PWs) bands (ev): -17.5429 -17.5429 -13.5793 -13.5793 -13.5304 -13.5300 -7.2890 -7.2890 -5.4400 -5.4400 -5.4287 -5.4181 -3.2805 -3.2759 -3.2759 -3.2703 -3.2358 -3.2358 -1.4970 -1.4970 -1.2719 -1.2719 -1.1883 -1.1769 2.0962 2.0962 2.1365 2.1471 2.3575 2.3575 3.2242 3.2242 3.2476 3.2518 3.8852 3.8852 4.5239 4.5239 8.0006 8.0006 9.2319 9.2319 9.5904 9.5958 10.5522 10.5522 k = 0.2881 0.2753 0.2636 ( 3524 PWs) bands (ev): -17.5487 -17.5487 -13.5747 -13.5747 -13.5259 -13.5254 -7.2668 -7.2668 -5.4413 -5.4413 -5.4297 -5.4188 -3.2833 -3.2772 -3.2772 -3.2728 -3.2371 -3.2371 -1.5118 -1.5118 -1.2907 -1.2907 -1.2110 -1.1996 2.1221 2.1221 2.1617 2.1723 2.3457 2.3457 3.2047 3.2047 3.2283 3.2326 3.8752 3.8752 4.4999 4.4999 8.0311 8.0311 9.2893 9.2893 9.6549 9.6604 10.5674 10.5674 k = 0.2797 0.2672 0.2559 ( 3527 PWs) bands (ev): -17.5545 -17.5545 -13.5701 -13.5701 -13.5212 -13.5208 -7.2442 -7.2442 -5.4427 -5.4427 -5.4306 -5.4195 -3.2862 -3.2786 -3.2786 -3.2753 -3.2384 -3.2384 -1.5270 -1.5270 -1.3094 -1.3094 -1.2340 -1.2226 2.1484 2.1484 2.1872 2.1979 2.3329 2.3329 3.1851 3.1851 3.2089 3.2134 3.8652 3.8652 4.4748 4.4748 8.0629 8.0629 9.3473 9.3473 9.7202 9.7259 10.5839 10.5839 k = 0.2712 0.2592 0.2481 ( 3533 PWs) bands (ev): -17.5604 -17.5604 -13.5654 -13.5654 -13.5165 -13.5161 -7.2212 -7.2212 -5.4440 -5.4440 -5.4316 -5.4202 -3.2891 -3.2800 -3.2800 -3.2778 -3.2396 -3.2396 -1.5426 -1.5426 -1.3277 -1.3277 -1.2571 -1.2458 2.1750 2.1750 2.2131 2.2238 2.3192 2.3192 3.1656 3.1656 3.1895 3.1942 3.8550 3.8550 4.4485 4.4485 8.0960 8.0960 9.4058 9.4058 9.7864 9.7922 10.6015 10.6015 k = 0.2627 0.2511 0.2404 ( 3533 PWs) bands (ev): -17.5664 -17.5664 -13.5606 -13.5606 -13.5118 -13.5113 -7.1979 -7.1979 -5.4452 -5.4452 -5.4326 -5.4210 -3.2919 -3.2813 -3.2813 -3.2802 -3.2408 -3.2408 -1.5585 -1.5585 -1.3457 -1.3457 -1.2803 -1.2692 2.2017 2.2017 2.2393 2.2499 2.3048 2.3048 3.1461 3.1461 3.1701 3.1750 3.8448 3.8448 4.4212 4.4212 8.1305 8.1305 9.4647 9.4647 9.8533 9.8591 10.6202 10.6202 k = 0.2542 0.2430 0.2326 ( 3515 PWs) bands (ev): -17.5723 -17.5723 -13.5558 -13.5558 -13.5070 -13.5066 -7.1744 -7.1744 -5.4464 -5.4464 -5.4335 -5.4217 -3.2946 -3.2827 -3.2827 -3.2827 -3.2420 -3.2420 -1.5748 -1.5748 -1.3633 -1.3633 -1.3035 -1.2925 2.2283 2.2283 2.2657 2.2763 2.2900 2.2900 3.1267 3.1267 3.1509 3.1559 3.8345 3.8345 4.3930 4.3930 8.1662 8.1662 9.5239 9.5239 9.9207 9.9267 10.6400 10.6400 k = 0.2458 0.2349 0.2249 ( 3527 PWs) bands (ev): -17.5783 -17.5783 -13.5510 -13.5510 -13.5023 -13.5018 -7.1507 -7.1507 -5.4476 -5.4476 -5.4344 -5.4225 -3.2974 -3.2852 -3.2841 -3.2841 -3.2430 -3.2430 -1.5915 -1.5915 -1.3803 -1.3803 -1.3267 -1.3159 2.2528 2.2528 2.2767 2.2767 2.2922 2.3026 3.1075 3.1075 3.1318 3.1369 3.8243 3.8243 4.3639 4.3639 8.2032 8.2032 9.5832 9.5832 9.9884 9.9945 10.6606 10.6606 k = 0.2373 0.2268 0.2171 ( 3515 PWs) bands (ev): -17.5842 -17.5842 -13.5462 -13.5462 -13.4975 -13.4970 -7.1269 -7.1269 -5.4486 -5.4486 -5.4352 -5.4232 -3.3000 -3.2876 -3.2854 -3.2854 -3.2441 -3.2441 -1.6085 -1.6085 -1.3968 -1.3968 -1.3498 -1.3391 2.2534 2.2534 2.2866 2.2866 2.3188 2.3290 3.0885 3.0885 3.1129 3.1182 3.8141 3.8141 4.3342 4.3342 8.2413 8.2413 9.6424 9.6424 10.0565 10.0627 10.6820 10.6821 k = 0.2288 0.2187 0.2094 ( 3521 PWs) bands (ev): -17.5901 -17.5901 -13.5415 -13.5415 -13.4927 -13.4922 -7.1031 -7.1031 -5.4497 -5.4497 -5.4361 -5.4240 -3.3026 -3.2900 -3.2867 -3.2867 -3.2450 -3.2450 -1.6258 -1.6258 -1.4128 -1.4128 -1.3726 -1.3622 2.2379 2.2379 2.3121 2.3121 2.3452 2.3553 3.0698 3.0698 3.0942 3.0997 3.8040 3.8040 4.3038 4.3038 8.2806 8.2806 9.7015 9.7015 10.1246 10.1308 10.7042 10.7042 k = 0.2203 0.2106 0.2016 ( 3521 PWs) bands (ev): -17.5959 -17.5959 -13.5367 -13.5367 -13.4880 -13.4875 -7.0792 -7.0792 -5.4507 -5.4507 -5.4369 -5.4248 -3.3052 -3.2924 -3.2881 -3.2881 -3.2459 -3.2459 -1.6434 -1.6434 -1.4282 -1.4282 -1.3952 -1.3851 2.2209 2.2209 2.3385 2.3385 2.3715 2.3813 3.0515 3.0515 3.0759 3.0815 3.7940 3.7940 4.2731 4.2731 8.3208 8.3208 9.7603 9.7603 10.1926 10.1990 10.7269 10.7269 k = 0.2119 0.2025 0.1939 ( 3536 PWs) bands (ev): -17.6017 -17.6017 -13.5320 -13.5320 -13.4832 -13.4828 -7.0554 -7.0554 -5.4518 -5.4518 -5.4377 -5.4255 -3.3077 -3.2948 -3.2895 -3.2895 -3.2467 -3.2467 -1.6612 -1.6612 -1.4430 -1.4430 -1.4175 -1.4077 2.2035 2.2035 2.3648 2.3648 2.3975 2.4071 3.0336 3.0336 3.0580 3.0636 3.7841 3.7841 4.2420 4.2420 8.3618 8.3618 9.8187 9.8187 10.2603 10.2668 10.7502 10.7502 k = 0.2034 0.1944 0.1861 ( 3536 PWs) bands (ev): -17.6074 -17.6074 -13.5273 -13.5273 -13.4786 -13.4781 -7.0318 -7.0318 -5.4527 -5.4527 -5.4384 -5.4263 -3.3102 -3.2971 -3.2908 -3.2908 -3.2474 -3.2474 -1.6791 -1.6791 -1.4573 -1.4573 -1.4394 -1.4299 2.1858 2.1858 2.3907 2.3907 2.4231 2.4325 3.0163 3.0163 3.0404 3.0462 3.7743 3.7743 4.2109 4.2109 8.4035 8.4035 9.8766 9.8766 10.3277 10.3343 10.7738 10.7738 k = 0.1949 0.1863 0.1784 ( 3542 PWs) bands (ev): -17.6130 -17.6130 -13.5227 -13.5227 -13.4740 -13.4736 -7.0083 -7.0083 -5.4536 -5.4536 -5.4392 -5.4271 -3.3125 -3.2995 -3.2920 -3.2920 -3.2481 -3.2481 -1.6970 -1.6970 -1.4711 -1.4711 -1.4608 -1.4516 2.1681 2.1681 2.4161 2.4161 2.4483 2.4574 2.9995 2.9995 3.0234 3.0293 3.7648 3.7648 4.1799 4.1799 8.4458 8.4458 9.9338 9.9338 10.3945 10.4011 10.7978 10.7978 k = 0.1864 0.1782 0.1706 ( 3542 PWs) bands (ev): -17.6185 -17.6185 -13.5182 -13.5182 -13.4695 -13.4690 -6.9851 -6.9851 -5.4544 -5.4544 -5.4398 -5.4279 -3.3148 -3.3017 -3.2933 -3.2933 -3.2487 -3.2487 -1.7149 -1.7149 -1.4844 -1.4844 -1.4818 -1.4729 2.1505 2.1505 2.4408 2.4408 2.4730 2.4817 2.9834 2.9834 3.0070 3.0129 3.7554 3.7554 4.1491 4.1491 8.4883 8.4883 9.9903 9.9903 10.4605 10.4672 10.8219 10.8219 k = 0.1780 0.1701 0.1628 ( 3533 PWs) bands (ev): -17.6238 -17.6238 -13.5138 -13.5138 -13.4651 -13.4646 -6.9623 -6.9623 -5.4551 -5.4551 -5.4404 -5.4287 -3.3170 -3.3040 -3.2945 -3.2945 -3.2491 -3.2491 -1.7326 -1.7326 -1.5021 -1.4972 -1.4972 -1.4936 2.1330 2.1330 2.4647 2.4647 2.4970 2.5053 2.9681 2.9681 2.9912 2.9972 3.7463 3.7463 4.1187 4.1187 8.5309 8.5309 10.0459 10.0459 10.5256 10.5324 10.8461 10.8461 k = 0.1695 0.1620 0.1551 ( 3533 PWs) bands (ev): -17.6290 -17.6290 -13.5095 -13.5095 -13.4607 -13.4603 -6.9398 -6.9398 -5.4559 -5.4559 -5.4410 -5.4294 -3.3191 -3.3062 -3.2956 -3.2956 -3.2496 -3.2496 -1.7501 -1.7501 -1.5219 -1.5137 -1.5097 -1.5097 2.1158 2.1158 2.4877 2.4877 2.5202 2.5282 2.9536 2.9536 2.9760 2.9821 3.7374 3.7374 4.0888 4.0888 8.5734 8.5734 10.1004 10.1004 10.5896 10.5964 10.8702 10.8702 k = 0.1610 0.1539 0.1473 ( 3533 PWs) bands (ev): -17.6341 -17.6341 -13.5053 -13.5053 -13.4565 -13.4561 -6.9179 -6.9179 -5.4565 -5.4565 -5.4415 -5.4302 -3.3211 -3.3084 -3.2968 -3.2968 -3.2499 -3.2499 -1.7673 -1.7673 -1.5409 -1.5332 -1.5217 -1.5217 2.0990 2.0990 2.5095 2.5095 2.5425 2.5500 2.9401 2.9401 2.9617 2.9678 3.7288 3.7288 4.0597 4.0597 8.6156 8.6156 10.1539 10.1539 10.6522 10.6590 10.8942 10.8942 k = 0.1525 0.1458 0.1396 ( 3527 PWs) bands (ev): -17.6389 -17.6389 -13.5012 -13.5012 -13.4525 -13.4521 -6.8964 -6.8964 -5.4571 -5.4571 -5.4420 -5.4310 -3.3230 -3.3105 -3.2978 -3.2978 -3.2502 -3.2502 -1.7841 -1.7841 -1.5593 -1.5519 -1.5333 -1.5333 2.0826 2.0826 2.5301 2.5301 2.5638 2.5708 2.9276 2.9276 2.9483 2.9544 3.7205 3.7205 4.0313 4.0313 8.6572 8.6572 10.2061 10.2061 10.7132 10.7201 10.9178 10.9179 k = 0.1441 0.1377 0.1318 ( 3548 PWs) bands (ev): -17.6436 -17.6436 -13.4973 -13.4973 -13.4486 -13.4482 -6.8757 -6.8757 -5.4578 -5.4578 -5.4425 -5.4318 -3.3248 -3.3126 -3.2989 -3.2989 -3.2504 -3.2504 -1.8004 -1.8004 -1.5769 -1.5699 -1.5446 -1.5446 2.0667 2.0667 2.5493 2.5493 2.5839 2.5905 2.9164 2.9164 2.9358 2.9419 3.7125 3.7125 4.0039 4.0039 8.6980 8.6980 10.2569 10.2569 10.7724 10.7792 10.9410 10.9410 k = 0.1356 0.1296 0.1241 ( 3548 PWs) bands (ev): -17.6481 -17.6481 -13.4935 -13.4935 -13.4448 -13.4444 -6.8556 -6.8556 -5.4583 -5.4583 -5.4429 -5.4325 -3.3265 -3.3146 -3.2999 -3.2999 -3.2506 -3.2506 -1.8161 -1.8161 -1.5936 -1.5871 -1.5555 -1.5555 2.0515 2.0515 2.5669 2.5669 2.6027 2.6088 2.9064 2.9064 2.9244 2.9305 3.7048 3.7048 3.9776 3.9776 8.7378 8.7378 10.3062 10.3062 10.8296 10.8364 10.9637 10.9637 k = 0.1271 0.1215 0.1163 ( 3536 PWs) bands (ev): -17.6524 -17.6524 -13.4899 -13.4899 -13.4412 -13.4408 -6.8362 -6.8362 -5.4588 -5.4588 -5.4432 -5.4332 -3.3280 -3.3166 -3.3008 -3.3008 -3.2506 -3.2506 -1.8313 -1.8313 -1.6096 -1.6035 -1.5659 -1.5659 2.0370 2.0370 2.5828 2.5828 2.6201 2.6257 2.8980 2.8980 2.9141 2.9203 3.6976 3.6976 3.9524 3.9524 8.7764 8.7764 10.3539 10.3539 10.8845 10.8912 10.9856 10.9856 k = 0.1186 0.1134 0.1086 ( 3530 PWs) bands (ev): -17.6565 -17.6565 -13.4864 -13.4864 -13.4377 -13.4374 -6.8177 -6.8177 -5.4592 -5.4592 -5.4434 -5.4339 -3.3295 -3.3185 -3.3017 -3.3017 -3.2506 -3.2506 -1.8458 -1.8458 -1.6246 -1.6189 -1.5760 -1.5760 2.0232 2.0232 2.5968 2.5968 2.6360 2.6410 2.8910 2.8910 2.9052 2.9113 3.6907 3.6907 3.9285 3.9285 8.8136 8.8136 10.3998 10.3998 10.9370 10.9436 11.0068 11.0068 k = 0.1102 0.1053 0.1008 ( 3524 PWs) bands (ev): -17.6603 -17.6603 -13.4832 -13.4832 -13.4345 -13.4342 -6.8002 -6.8002 -5.4596 -5.4596 -5.4436 -5.4347 -3.3308 -3.3203 -3.3025 -3.3025 -3.2506 -3.2506 -1.8595 -1.8595 -1.6387 -1.6335 -1.5857 -1.5857 2.0102 2.0102 2.6089 2.6089 2.6501 2.6546 2.8857 2.8857 2.8977 2.9037 3.6841 3.6841 3.9060 3.9060 8.8491 8.8491 10.4438 10.4438 10.9867 10.9932 11.0269 11.0269 k = 0.1017 0.0972 0.0931 ( 3518 PWs) bands (ev): -17.6639 -17.6639 -13.4801 -13.4801 -13.4314 -13.4311 -6.7836 -6.7836 -5.4600 -5.4600 -5.4438 -5.4354 -3.3320 -3.3221 -3.3032 -3.3032 -3.2505 -3.2505 -1.8724 -1.8724 -1.6519 -1.6471 -1.5948 -1.5948 1.9980 1.9980 2.6190 2.6190 2.6624 2.6663 2.8820 2.8820 2.8916 2.8975 3.6781 3.6781 3.8848 3.8848 8.8828 8.8828 10.4857 10.4857 11.0335 11.0398 11.0460 11.0460 k = 0.0932 0.0891 0.0853 ( 3518 PWs) bands (ev): -17.6672 -17.6672 -13.4773 -13.4773 -13.4286 -13.4283 -6.7680 -6.7680 -5.4603 -5.4603 -5.4439 -5.4360 -3.3331 -3.3238 -3.3039 -3.3039 -3.2505 -3.2505 -1.8845 -1.8845 -1.6641 -1.6597 -1.6035 -1.6035 1.9867 1.9868 2.6271 2.6271 2.6728 2.6762 2.8798 2.8798 2.8871 2.8929 3.6724 3.6724 3.8652 3.8652 8.9145 8.9145 10.5254 10.5254 11.0639 11.0639 11.0772 11.0832 k = 0.0847 0.0810 0.0775 ( 3530 PWs) bands (ev): -17.6703 -17.6703 -13.4747 -13.4747 -13.4260 -13.4257 -6.7536 -6.7536 -5.4607 -5.4607 -5.4440 -5.4368 -3.3341 -3.3255 -3.3046 -3.3046 -3.2504 -3.2504 -1.8957 -1.8957 -1.6754 -1.6713 -1.6117 -1.6117 1.9764 1.9764 2.6333 2.6333 2.6813 2.6842 2.8791 2.8791 2.8841 2.8896 3.6672 3.6672 3.8471 3.8471 8.9439 8.9439 10.5626 10.5626 11.0803 11.0804 11.1175 11.1232 k = 0.0763 0.0729 0.0698 ( 3536 PWs) bands (ev): -17.6731 -17.6731 -13.4723 -13.4723 -13.4236 -13.4234 -6.7403 -6.7403 -5.4609 -5.4609 -5.4441 -5.4374 -3.3350 -3.3270 -3.3052 -3.3052 -3.2503 -3.2503 -1.9059 -1.9059 -1.6856 -1.6819 -1.6192 -1.6192 1.9670 1.9670 2.6379 2.6379 2.6880 2.6904 2.8796 2.8796 2.8825 2.8877 3.6624 3.6624 3.8306 3.8306 8.9711 8.9711 10.5972 10.5972 11.0955 11.0955 11.1544 11.1597 k = 0.0678 0.0648 0.0620 ( 3560 PWs) bands (ev): -17.6757 -17.6757 -13.4702 -13.4702 -13.4214 -13.4212 -6.7283 -6.7283 -5.4613 -5.4613 -5.4441 -5.4381 -3.3357 -3.3285 -3.3058 -3.3058 -3.2501 -3.2501 -1.9152 -1.9152 -1.6947 -1.6915 -1.6262 -1.6262 1.9585 1.9585 2.6410 2.6410 2.6930 2.6950 2.8810 2.8810 2.8822 2.8870 3.6581 3.6581 3.8156 3.8156 8.9957 8.9957 10.6289 10.6289 11.1090 11.1090 11.1877 11.1926 k = 0.0593 0.0567 0.0543 ( 3560 PWs) bands (ev): -17.6779 -17.6779 -13.4682 -13.4682 -13.4195 -13.4193 -6.7175 -6.7175 -5.4615 -5.4615 -5.4440 -5.4387 -3.3363 -3.3299 -3.3062 -3.3062 -3.2500 -3.2500 -1.9234 -1.9234 -1.7028 -1.7000 -1.6324 -1.6324 1.9510 1.9510 2.6430 2.6430 2.6965 2.6983 2.8828 2.8831 2.8831 2.8872 3.6543 3.6543 3.8024 3.8024 9.0177 9.0177 10.6577 10.6577 11.1211 11.1211 11.2173 11.2217 k = 0.0508 0.0486 0.0465 ( 3560 PWs) bands (ev): -17.6799 -17.6799 -13.4666 -13.4666 -13.4178 -13.4177 -6.7081 -6.7081 -5.4616 -5.4616 -5.4439 -5.4393 -3.3367 -3.3312 -3.3066 -3.3066 -3.2499 -3.2499 -1.9306 -1.9306 -1.7098 -1.7074 -1.6380 -1.6380 1.9445 1.9445 2.6441 2.6441 2.6989 2.7003 2.8842 2.8855 2.8855 2.8880 3.6510 3.6510 3.7909 3.7909 9.0370 9.0370 10.6832 10.6832 11.1316 11.1316 11.2431 11.2470 k = 0.0424 0.0405 0.0388 ( 3557 PWs) bands (ev): -17.6816 -17.6816 -13.4651 -13.4651 -13.4164 -13.4162 -6.7000 -6.7000 -5.4618 -5.4618 -5.4437 -5.4399 -3.3370 -3.3323 -3.3069 -3.3069 -3.2497 -3.2497 -1.9368 -1.9368 -1.7157 -1.7138 -1.6427 -1.6427 1.9390 1.9390 2.6447 2.6447 2.7004 2.7016 2.8859 2.8881 2.8881 2.8892 3.6481 3.6481 3.7812 3.7812 9.0536 9.0536 10.7052 10.7052 11.1405 11.1405 11.2651 11.2684 k = 0.0339 0.0324 0.0310 ( 3557 PWs) bands (ev): -17.6829 -17.6829 -13.4639 -13.4639 -13.4152 -13.4151 -6.6934 -6.6934 -5.4619 -5.4619 -5.4435 -5.4404 -3.3371 -3.3333 -3.3072 -3.3072 -3.2496 -3.2496 -1.9418 -1.9418 -1.7206 -1.7190 -1.6467 -1.6467 1.9345 1.9345 2.6448 2.6448 2.7013 2.7022 2.8878 2.8905 2.8905 2.8905 3.6458 3.6458 3.7732 3.7732 9.0672 9.0672 10.7236 10.7236 11.1477 11.1477 11.2832 11.2859 k = 0.0254 0.0243 0.0233 ( 3557 PWs) bands (ev): -17.6840 -17.6840 -13.4630 -13.4630 -13.4143 -13.4142 -6.6882 -6.6882 -5.4620 -5.4620 -5.4433 -5.4409 -3.3371 -3.3343 -3.3074 -3.3074 -3.2495 -3.2495 -1.9458 -1.9458 -1.7243 -1.7231 -1.6498 -1.6498 1.9310 1.9310 2.6447 2.6447 2.7018 2.7025 2.8896 2.8916 2.8925 2.8925 3.6440 3.6440 3.7669 3.7669 9.0778 9.0778 10.7381 10.7381 11.1533 11.1533 11.2974 11.2995 k = 0.0169 0.0162 0.0155 ( 3557 PWs) bands (ev): -17.6848 -17.6848 -13.4624 -13.4624 -13.4136 -13.4135 -6.6844 -6.6844 -5.4621 -5.4621 -5.4430 -5.4414 -3.3370 -3.3351 -3.3075 -3.3075 -3.2494 -3.2494 -1.9486 -1.9486 -1.7269 -1.7261 -1.6520 -1.6520 1.9285 1.9285 2.6445 2.6445 2.7020 2.7025 2.8911 2.8925 2.8941 2.8941 3.6427 3.6427 3.7624 3.7624 9.0854 9.0854 10.7486 10.7486 11.1573 11.1573 11.3077 11.3090 k = 0.0085 0.0081 0.0078 ( 3554 PWs) bands (ev): -17.6853 -17.6853 -13.4619 -13.4619 -13.4132 -13.4131 -6.6822 -6.6822 -5.4621 -5.4621 -5.4426 -5.4419 -3.3367 -3.3357 -3.3076 -3.3076 -3.2494 -3.2494 -1.9503 -1.9503 -1.7284 -1.7280 -1.6534 -1.6534 1.9270 1.9270 2.6444 2.6444 2.7022 2.7024 2.8922 2.8929 2.8951 2.8951 3.6419 3.6419 3.7597 3.7597 9.0900 9.0900 10.7549 10.7549 11.1597 11.1597 11.3140 11.3147 k = 0.0000 0.0000 0.0000 ( 3545 PWs) bands (ev): -17.6854 -17.6854 -13.4618 -13.4618 -13.4130 -13.4130 -6.6814 -6.6814 -5.4621 -5.4621 -5.4422 -5.4422 -3.3362 -3.3362 -3.3076 -3.3076 -3.2494 -3.2494 -1.9509 -1.9509 -1.7287 -1.7287 -1.6538 -1.6538 1.9265 1.9265 2.6444 2.6444 2.7023 2.7023 2.8928 2.8928 2.8954 2.8954 3.6417 3.6417 3.7588 3.7588 9.0916 9.0916 10.7571 10.7571 11.1605 11.1605 11.3163 11.3163 k = 0.0000 0.0000 0.0000 ( 3545 PWs) bands (ev): -17.6854 -17.6854 -13.4618 -13.4618 -13.4130 -13.4130 -6.6814 -6.6814 -5.4621 -5.4621 -5.4422 -5.4422 -3.3362 -3.3362 -3.3076 -3.3076 -3.2494 -3.2494 -1.9509 -1.9509 -1.7287 -1.7287 -1.6538 -1.6538 1.9265 1.9265 2.6444 2.6444 2.7023 2.7023 2.8928 2.8928 2.8954 2.8954 3.6417 3.6417 3.7588 3.7588 9.0916 9.0916 10.7571 10.7571 11.1605 11.1605 11.3163 11.3163 k = 0.0098-0.0004-0.0102 ( 3549 PWs) bands (ev): -17.6853 -17.6852 -13.4621 -13.4618 -13.4132 -13.4132 -6.6819 -6.6814 -5.4627 -5.4614 -5.4422 -5.4422 -3.3362 -3.3362 -3.3096 -3.3053 -3.2495 -3.2493 -1.9725 -1.9313 -1.7386 -1.7337 -1.6637 -1.6234 1.9166 1.9183 2.6461 2.6489 2.7055 2.7057 2.8938 2.8939 2.8958 2.8978 3.6414 3.6417 3.7587 3.7597 9.0884 9.0969 10.7343 10.7744 11.1532 11.1660 11.3154 11.3154 k = 0.0196-0.0009-0.0204 ( 3555 PWs) bands (ev): -17.6848 -17.6847 -13.4628 -13.4622 -13.4137 -13.4137 -6.6828 -6.6818 -5.4633 -5.4606 -5.4422 -5.4421 -3.3363 -3.3361 -3.3113 -3.3028 -3.2498 -3.2494 -1.9955 -1.9142 -1.7647 -1.7414 -1.6511 -1.5849 1.8902 1.8932 2.6505 2.6541 2.7173 2.7192 2.8963 2.8975 2.8995 2.9033 3.6408 3.6415 3.7593 3.7612 9.0874 9.1044 10.7061 10.7864 11.1442 11.1693 11.3125 11.3128 k = 0.0293-0.0013-0.0307 ( 3563 PWs) bands (ev): -17.6841 -17.6839 -13.4638 -13.4629 -13.4145 -13.4145 -6.6841 -6.6827 -5.4638 -5.4599 -5.4421 -5.4419 -3.3363 -3.3359 -3.3126 -3.3001 -3.2502 -3.2496 -2.0194 -1.9001 -1.7950 -1.7480 -1.6276 -1.5430 1.8502 1.8541 2.6509 2.6538 2.7401 2.7443 2.9002 2.9026 2.9089 2.9138 3.6401 3.6411 3.7606 3.7635 9.0884 9.1142 10.6726 10.7932 11.1337 11.1701 11.3077 11.3086 k = 0.0391-0.0018-0.0409 ( 3563 PWs) bands (ev): -17.6830 -17.6828 -13.4651 -13.4639 -13.4157 -13.4155 -6.6859 -6.6841 -5.4642 -5.4592 -5.4419 -5.4416 -3.3365 -3.3355 -3.3135 -3.2972 -3.2507 -3.2498 -2.0434 -1.8899 -1.8235 -1.7525 -1.5983 -1.4991 1.8004 1.8046 2.6460 2.6483 2.7689 2.7737 2.9050 2.9087 2.9271 2.9334 3.6392 3.6405 3.7627 3.7666 9.0912 9.1261 10.6338 10.7948 11.1216 11.1680 11.3012 11.3032 k = 0.0489-0.0022-0.0511 ( 3559 PWs) bands (ev): -17.6817 -17.6814 -13.4668 -13.4652 -13.4172 -13.4168 -6.6882 -6.6859 -5.4645 -5.4586 -5.4417 -5.4411 -3.3368 -3.3349 -3.3139 -3.2942 -3.2514 -3.2501 -2.0671 -1.8886 -1.8436 -1.7548 -1.5650 -1.4537 1.7435 1.7477 2.6376 2.6397 2.7949 2.7985 2.9104 2.9153 2.9581 2.9667 3.6381 3.6397 3.7656 3.7705 9.0957 9.1401 10.5901 10.7913 11.1077 11.1627 11.2931 11.2969 k = 0.0587-0.0027-0.0613 ( 3557 PWs) bands (ev): -17.6801 -17.6798 -13.4689 -13.4670 -13.4189 -13.4183 -6.6910 -6.6883 -5.4646 -5.4580 -5.4416 -5.4405 -3.3372 -3.3341 -3.3140 -3.2912 -3.2522 -3.2504 -2.0900 -1.9029 -1.8476 -1.7552 -1.5288 -1.4074 1.6819 1.6858 2.6270 2.6292 2.8128 2.8155 2.9160 2.9221 3.0029 3.0143 3.6368 3.6388 3.7692 3.7753 9.1017 9.1561 10.5418 10.7828 11.0916 11.1540 11.2835 11.2899 k = 0.0685-0.0031-0.0716 ( 3561 PWs) bands (ev): -17.6781 -17.6778 -13.4714 -13.4690 -13.4210 -13.4199 -6.6943 -6.6912 -5.4647 -5.4574 -5.4414 -5.4398 -3.3376 -3.3331 -3.3137 -3.2881 -3.2533 -3.2507 -2.1118 -1.9249 -1.8427 -1.7537 -1.4902 -1.3602 1.6173 1.6208 2.6151 2.6174 2.8230 2.8264 2.9216 2.9287 3.0588 3.0725 3.6355 3.6378 3.7738 3.7811 9.1089 9.1739 10.4892 10.7694 11.0728 11.1420 11.2727 11.2822 k = 0.0782-0.0036-0.0818 ( 3561 PWs) bands (ev): -17.6759 -17.6755 -13.4744 -13.4715 -13.4232 -13.4217 -6.6982 -6.6947 -5.4646 -5.4570 -5.4413 -5.4390 -3.3381 -3.3319 -3.3131 -3.2851 -3.2546 -3.2511 -2.1320 -1.9474 -1.8358 -1.7504 -1.4498 -1.3124 1.5509 1.5540 2.6025 2.6048 2.8285 2.8334 2.9269 2.9350 3.1218 3.1372 3.6342 3.6368 3.7793 3.7879 9.1170 9.1934 10.4328 10.7510 11.0510 11.1269 11.2609 11.2740 k = 0.0880-0.0040-0.0920 ( 3555 PWs) bands (ev): -17.6734 -17.6730 -13.4777 -13.4742 -13.4256 -13.4235 -6.7026 -6.6987 -5.4643 -5.4566 -5.4411 -5.4381 -3.3386 -3.3304 -3.3122 -3.2822 -3.2560 -3.2514 -2.1506 -1.9682 -1.8284 -1.7456 -1.4081 -1.2643 1.4834 1.4861 2.5895 2.5919 2.8315 2.8377 2.9317 2.9407 3.1888 3.2053 3.6330 3.6358 3.7858 3.7959 9.1257 9.2144 10.3732 10.7279 11.0258 11.1088 11.2482 11.2652 k = 0.0978-0.0044-0.1022 ( 3551 PWs) bands (ev): -17.6707 -17.6702 -13.4815 -13.4774 -13.4281 -13.4255 -6.7077 -6.7035 -5.4639 -5.4563 -5.4410 -5.4370 -3.3390 -3.3287 -3.3111 -3.2793 -3.2577 -3.2516 -2.1673 -1.9868 -1.8210 -1.7392 -1.3654 -1.2160 1.4156 1.4181 2.5765 2.5788 2.8329 2.8405 2.9358 2.9456 3.2579 3.2751 3.6319 3.6350 3.7935 3.8052 9.1347 9.2365 10.3107 10.7002 10.9968 11.0880 11.2347 11.2555 k = 0.1076-0.0049-0.1125 ( 3553 PWs) bands (ev): -17.6677 -17.6672 -13.4857 -13.4809 -13.4308 -13.4274 -6.7135 -6.7089 -5.4635 -5.4560 -5.4410 -5.4360 -3.3395 -3.3268 -3.3099 -3.2766 -3.2596 -3.2518 -2.1820 -2.0030 -1.8133 -1.7315 -1.3221 -1.1677 1.3480 1.3505 2.5637 2.5659 2.8332 2.8422 2.9391 2.9497 3.3278 3.3451 3.6312 3.6346 3.8024 3.8160 9.1435 9.2597 10.2461 10.6682 10.9639 11.0646 11.2204 11.2445 k = 0.1174-0.0053-0.1227 ( 3553 PWs) bands (ev): -17.6645 -17.6640 -13.4903 -13.4848 -13.4336 -13.4294 -6.7199 -6.7150 -5.4629 -5.4557 -5.4410 -5.4348 -3.3398 -3.3247 -3.3085 -3.2741 -3.2617 -3.2519 -2.1946 -2.0166 -1.8055 -1.7224 -1.2785 -1.1197 1.2809 1.2836 2.5512 2.5533 2.8329 2.8432 2.9415 2.9528 3.3971 3.4142 3.6312 3.6347 3.8128 3.8285 9.1518 9.2835 10.1797 10.6321 10.9271 11.0385 11.2051 11.2312 k = 0.1271-0.0058-0.1329 ( 3553 PWs) bands (ev): -17.6611 -17.6605 -13.4953 -13.4890 -13.4364 -13.4314 -6.7270 -6.7218 -5.4623 -5.4555 -5.4410 -5.4337 -3.3400 -3.3224 -3.3071 -3.2720 -3.2639 -3.2519 -2.2051 -2.0275 -1.7972 -1.7122 -1.2349 -1.0720 1.2149 1.2179 2.5393 2.5412 2.8318 2.8435 2.9430 2.9548 3.4645 3.4809 3.6323 3.6359 3.8247 3.8429 9.1592 9.3076 10.1124 10.5923 10.8867 11.0099 11.1882 11.2130 k = 0.1369-0.0062-0.1431 ( 3553 PWs) bands (ev): -17.6575 -17.6568 -13.5006 -13.4935 -13.4392 -13.4335 -6.7349 -6.7294 -5.4615 -5.4552 -5.4411 -5.4325 -3.3402 -3.3200 -3.3057 -3.2705 -3.2660 -3.2517 -2.2133 -2.0359 -1.7884 -1.7007 -1.1915 -1.0249 1.1503 1.1536 2.5281 2.5298 2.8303 2.8434 2.9434 2.9557 3.5273 3.5425 3.6367 3.6403 3.8387 3.8599 9.1652 9.3315 10.0446 10.5494 10.8427 10.9786 11.1666 11.1848 k = 0.1467-0.0067-0.1534 ( 3553 PWs) bands (ev): -17.6536 -17.6530 -13.5062 -13.4984 -13.4421 -13.4355 -6.7436 -6.7378 -5.4608 -5.4550 -5.4412 -5.4313 -3.3403 -3.3175 -3.3042 -3.2709 -3.2666 -3.2512 -2.2193 -2.0416 -1.7791 -1.6881 -1.1486 -0.9787 1.0875 1.0910 2.5177 2.5192 2.8283 2.8429 2.9428 2.9555 3.5776 3.5905 3.6513 3.6554 3.8551 3.8798 9.1695 9.3547 9.9772 10.5037 10.7954 10.9445 11.1221 11.1579 k = 0.1565-0.0071-0.1636 ( 3555 PWs) bands (ev): -17.6496 -17.6490 -13.5120 -13.5035 -13.4450 -13.4376 -6.7530 -6.7469 -5.4600 -5.4547 -5.4414 -5.4301 -3.3403 -3.3150 -3.3027 -3.2732 -3.2659 -3.2504 -2.2230 -2.0449 -1.7689 -1.6744 -1.1063 -0.9335 1.0267 1.0305 2.5082 2.5094 2.8259 2.8420 2.9411 2.9542 3.6025 3.6121 3.6878 3.6926 3.8748 3.9036 9.1718 9.3765 9.9111 10.4556 10.7450 10.9077 11.0609 11.1361 k = 0.1663-0.0075-0.1738 ( 3555 PWs) bands (ev): -17.6455 -17.6448 -13.5180 -13.5088 -13.4479 -13.4397 -6.7632 -6.7568 -5.4592 -5.4543 -5.4416 -5.4290 -3.3402 -3.3124 -3.3013 -3.2760 -3.2651 -3.2494 -2.2247 -2.0459 -1.7580 -1.6596 -1.0651 -0.8896 0.9682 0.9723 2.4996 2.5006 2.8231 2.8407 2.9385 2.9517 3.6109 3.6191 3.7360 3.7392 3.8989 3.9321 9.1717 9.3960 9.8474 10.4054 10.6920 10.8679 10.9984 11.1135 k = 0.1760-0.0080-0.1840 ( 3561 PWs) bands (ev): -17.6412 -17.6405 -13.5242 -13.5143 -13.4508 -13.4418 -6.7742 -6.7675 -5.4585 -5.4539 -5.4419 -5.4278 -3.3401 -3.3099 -3.2999 -3.2789 -3.2645 -3.2481 -2.2242 -2.0448 -1.7460 -1.6436 -1.0252 -0.8472 0.9125 0.9167 2.4920 2.4927 2.8199 2.8392 2.9348 2.9481 3.6146 3.6225 3.7817 3.7837 3.9289 3.9656 9.1691 9.4115 9.7878 10.3534 10.6365 10.8252 10.9390 11.0891 k = 0.1858-0.0084-0.1943 ( 3563 PWs) bands (ev): -17.6368 -17.6360 -13.5305 -13.5199 -13.4537 -13.4440 -6.7859 -6.7790 -5.4578 -5.4535 -5.4422 -5.4267 -3.3400 -3.3074 -3.2986 -3.2819 -3.2642 -3.2467 -2.2217 -2.0416 -1.7331 -1.6264 -0.9867 -0.8067 0.8599 0.8641 2.4853 2.4857 2.8163 2.8375 2.9303 2.9434 3.6172 3.6249 3.8210 3.8233 3.9652 4.0039 9.1637 9.4207 9.7348 10.2998 10.5790 10.7798 10.8843 11.0625 k = 0.1956-0.0089-0.2045 ( 3567 PWs) bands (ev): -17.6322 -17.6315 -13.5369 -13.5256 -13.4566 -13.4462 -6.7983 -6.7912 -5.4571 -5.4530 -5.4426 -5.4256 -3.3398 -3.3050 -3.2975 -3.2847 -3.2640 -3.2451 -2.2174 -2.0368 -1.7189 -1.6080 -0.9501 -0.7683 0.8106 0.8147 2.4796 2.4797 2.8125 2.8355 2.9251 2.9377 3.6195 3.6273 3.8547 3.8573 4.0067 4.0453 9.1557 9.4202 9.6920 10.2446 10.5198 10.7322 10.8346 11.0337 k = 0.2054-0.0093-0.2147 ( 3571 PWs) bands (ev): -17.6276 -17.6269 -13.5433 -13.5314 -13.4595 -13.4485 -6.8115 -6.8042 -5.4565 -5.4525 -5.4430 -5.4245 -3.3397 -3.3027 -3.2968 -3.2872 -3.2640 -3.2435 -2.2113 -2.0305 -1.7035 -1.5884 -0.9157 -0.7323 0.7651 0.7691 2.4746 2.4748 2.8083 2.8333 2.9192 2.9310 3.6220 3.6299 3.8842 3.8875 4.0508 4.0880 9.1452 9.4068 9.6626 10.1879 10.4593 10.6833 10.7897 11.0025 k = 0.2152-0.0098-0.2249 ( 3567 PWs) bands (ev): -17.6229 -17.6222 -13.5496 -13.5372 -13.4625 -13.4508 -6.8253 -6.8178 -5.4559 -5.4518 -5.4434 -5.4235 -3.3395 -3.3008 -3.2965 -3.2889 -3.2640 -3.2419 -2.2037 -2.0230 -1.6866 -1.5676 -0.8836 -0.6991 0.7237 0.7275 2.4703 2.4707 2.8039 2.8309 2.9128 2.9235 3.6247 3.6328 3.9109 3.9159 4.0950 4.1302 9.1322 9.3801 9.6473 10.1298 10.3980 10.6339 10.7495 10.9692 k = 0.2249-0.0102-0.2352 ( 3569 PWs) bands (ev): -17.6182 -17.6175 -13.5558 -13.5430 -13.4654 -13.4532 -6.8398 -6.8321 -5.4554 -5.4512 -5.4439 -5.4225 -3.3394 -3.2998 -3.2964 -3.2895 -3.2641 -3.2404 -2.1948 -2.0146 -1.6684 -1.5454 -0.8543 -0.6691 0.6868 0.6903 2.4667 2.4673 2.7991 2.8282 2.9062 2.9154 3.6279 3.6362 3.9363 3.9431 4.1377 4.1704 9.1172 9.3436 9.6423 10.0706 10.3362 10.5843 10.7138 10.9338 k = 0.2347-0.0107-0.2454 ( 3565 PWs) bands (ev): -17.6135 -17.6127 -13.5620 -13.5487 -13.4684 -13.4556 -6.8548 -6.8470 -5.4549 -5.4506 -5.4443 -5.4215 -3.3394 -3.3007 -3.2954 -3.2892 -3.2643 -3.2388 -2.1847 -2.0055 -1.6485 -1.5220 -0.8281 -0.6425 0.6548 0.6579 2.4635 2.4644 2.7940 2.8254 2.8997 2.9067 3.6315 3.6399 3.9612 3.9700 4.1776 4.2077 9.1003 9.3025 9.6426 10.0104 10.2745 10.5344 10.6825 10.8967 k = 0.2445-0.0111-0.2556 ( 3559 PWs) bands (ev): -17.6087 -17.6079 -13.5680 -13.5543 -13.4713 -13.4581 -6.8703 -6.8624 -5.4544 -5.4500 -5.4446 -5.4205 -3.3394 -3.3023 -3.2940 -3.2885 -3.2644 -3.2374 -2.1736 -1.9961 -1.6271 -1.4974 -0.8051 -0.6197 0.6281 0.6307 2.4607 2.4617 2.7885 2.8221 2.8937 2.8981 3.6356 3.6441 3.9860 3.9966 4.2139 4.2414 9.0817 9.2603 9.6444 9.9501 10.2134 10.4843 10.6556 10.8582 k = 0.2543-0.0115-0.2658 ( 3559 PWs) bands (ev): -17.6039 -17.6032 -13.5738 -13.5597 -13.4743 -13.4606 -6.8863 -6.8783 -5.4541 -5.4494 -5.4449 -5.4197 -3.3395 -3.3041 -3.2927 -3.2876 -3.2646 -3.2361 -2.1617 -1.9866 -1.6041 -1.4714 -0.7857 -0.6010 0.6069 0.6092 2.4580 2.4591 2.7823 2.8182 2.8879 2.8904 3.6402 3.6488 4.0110 4.0234 4.2462 4.2710 9.0615 9.2197 9.6446 9.8904 10.1536 10.4339 10.6329 10.8188 k = 0.2641-0.0120-0.2761 ( 3557 PWs) bands (ev): -17.5992 -17.5984 -13.5794 -13.5651 -13.4772 -13.4632 -6.9026 -6.8946 -5.4539 -5.4489 -5.4451 -5.4188 -3.3397 -3.3057 -3.2916 -3.2866 -3.2648 -3.2348 -2.1493 -1.9771 -1.5796 -1.4443 -0.7701 -0.5866 0.5912 0.5936 2.4551 2.4562 2.7753 2.8133 2.8811 2.8860 3.6453 3.6538 4.0363 4.0503 4.2742 4.2962 9.0398 9.1823 9.6403 9.8331 10.0958 10.3832 10.6138 10.7790 k = 0.2738-0.0124-0.2863 ( 3553 PWs) bands (ev): -17.5945 -17.5938 -13.5848 -13.5702 -13.4802 -13.4658 -6.9192 -6.9111 -5.4537 -5.4484 -5.4451 -5.4181 -3.3400 -3.3070 -3.2907 -3.2856 -3.2650 -3.2337 -2.1366 -1.9679 -1.5535 -1.4161 -0.7582 -0.5764 0.5811 0.5843 2.4518 2.4529 2.7673 2.8069 2.8752 2.8843 3.6508 3.6594 4.0617 4.0773 4.2976 4.3167 9.0163 9.1493 9.6280 9.7809 10.0409 10.3324 10.5977 10.7396 k = 0.2836-0.0129-0.2965 ( 3549 PWs) bands (ev): -17.5899 -17.5892 -13.5900 -13.5751 -13.4831 -13.4685 -6.9360 -6.9280 -5.4537 -5.4480 -5.4449 -5.4174 -3.3404 -3.3081 -3.2900 -3.2846 -3.2652 -3.2328 -2.1236 -1.9591 -1.5261 -1.3869 -0.7501 -0.5706 0.5767 0.5812 2.4478 2.4489 2.7581 2.7988 2.8716 2.8849 3.6567 3.6653 4.0872 4.1043 4.3164 4.3326 8.9911 9.1212 9.6033 9.7373 9.9900 10.2818 10.5838 10.7014 k = 0.2934-0.0133-0.3067 ( 3541 PWs) bands (ev): -17.5853 -17.5846 -13.5948 -13.5798 -13.4861 -13.4712 -6.9529 -6.9450 -5.4537 -5.4477 -5.4445 -5.4167 -3.3408 -3.3088 -3.2896 -3.2836 -3.2654 -3.2319 -2.1106 -1.9508 -1.4974 -1.3568 -0.7456 -0.5689 0.5780 0.5840 2.4429 2.4440 2.7477 2.7888 2.8709 2.8877 3.6631 3.6716 4.1127 4.1311 4.3307 4.3439 8.9644 9.0978 9.5652 9.7031 9.9444 10.2316 10.5705 10.6660 k = 0.3032-0.0138-0.3170 ( 3539 PWs) bands (ev): -17.5809 -17.5802 -13.5994 -13.5843 -13.4890 -13.4739 -6.9698 -6.9620 -5.4539 -5.4475 -5.4439 -5.4161 -3.3411 -3.3092 -3.2893 -3.2827 -3.2655 -3.2313 -2.0977 -1.9431 -1.4677 -1.3261 -0.7445 -0.5708 0.5847 0.5924 2.4367 2.4380 2.7361 2.7770 2.8733 2.8928 3.6699 3.6783 4.1377 4.1575 4.3406 4.3510 8.9369 9.0783 9.5178 9.6737 9.9050 10.1822 10.5558 10.6357 k = 0.3130-0.0142-0.3272 ( 3539 PWs) bands (ev): -17.5765 -17.5759 -13.6036 -13.5885 -13.4918 -13.4767 -6.9867 -6.9790 -5.4541 -5.4475 -5.4431 -5.4156 -3.3415 -3.3094 -3.2891 -3.2820 -3.2657 -3.2307 -2.0849 -1.9361 -1.4373 -1.2949 -0.7464 -0.5761 0.5967 0.6061 2.4290 2.4308 2.7237 2.7638 2.8786 2.9001 3.6771 3.6852 4.1619 4.1830 4.3466 4.3542 8.9091 9.0616 9.4669 9.6441 9.8723 10.1339 10.5368 10.6131 k = 0.3227-0.0147-0.3374 ( 3539 PWs) bands (ev): -17.5723 -17.5717 -13.6076 -13.5925 -13.4947 -13.4795 -7.0034 -6.9959 -5.4544 -5.4474 -5.4423 -5.4152 -3.3417 -3.3094 -3.2891 -3.2814 -3.2659 -3.2304 -2.0724 -1.9297 -1.4062 -1.2634 -0.7511 -0.5842 0.6134 0.6245 2.4198 2.4222 2.7105 2.7497 2.8865 2.9094 3.6845 3.6925 4.1844 4.2067 4.3496 4.3548 8.8814 9.0463 9.4163 9.6120 9.8458 10.0870 10.5129 10.5992 k = 0.3325-0.0151-0.3476 ( 3527 PWs) bands (ev): -17.5683 -17.5676 -13.6112 -13.5962 -13.4974 -13.4823 -7.0198 -7.0125 -5.4546 -5.4474 -5.4413 -5.4148 -3.3417 -3.3092 -3.2892 -3.2809 -3.2659 -3.2301 -2.0603 -1.9241 -1.3749 -1.2319 -0.7578 -0.5944 0.6345 0.6470 2.4089 2.4122 2.6969 2.7348 2.8969 2.9206 3.6923 3.7000 4.2039 4.2270 4.3507 4.3545 8.8542 9.0307 9.3685 9.5777 9.8242 10.0420 10.4867 10.5915 k = 0.3423-0.0155-0.3578 ( 3539 PWs) bands (ev): -17.5644 -17.5638 -13.6145 -13.5996 -13.5001 -13.4851 -7.0359 -7.0288 -5.4549 -5.4475 -5.4403 -5.4146 -3.3417 -3.3089 -3.2895 -3.2807 -3.2660 -3.2301 -2.0486 -1.9191 -1.3436 -1.2008 -0.7663 -0.6063 0.6595 0.6732 2.3965 2.4006 2.6831 2.7196 2.9093 2.9334 3.7003 3.7078 4.2184 4.2413 4.3525 4.3559 8.8276 9.0132 9.3255 9.5423 9.8059 9.9992 10.4607 10.5874 k = 0.3521-0.0160-0.3681 ( 3537 PWs) bands (ev): -17.5606 -17.5600 -13.6175 -13.6029 -13.5027 -13.4879 -7.0515 -7.0448 -5.4552 -5.4476 -5.4392 -5.4144 -3.3414 -3.3084 -3.2898 -3.2807 -3.2659 -3.2302 -2.0373 -1.9148 -1.3126 -1.1702 -0.7759 -0.6194 0.6878 0.7023 2.3824 2.3875 2.6692 2.7042 2.9236 2.9477 3.7086 3.7157 4.2255 4.2462 4.3583 4.3618 8.8015 8.9922 9.2888 9.5068 9.7899 9.9590 10.4365 10.5852 k = 0.3618-0.0164-0.3783 ( 3535 PWs) bands (ev): -17.5570 -17.5565 -13.6201 -13.6058 -13.5052 -13.4907 -7.0666 -7.0602 -5.4554 -5.4478 -5.4381 -5.4143 -3.3408 -3.3079 -3.2902 -3.2809 -3.2657 -3.2305 -2.0264 -1.9112 -1.2822 -1.1406 -0.7863 -0.6332 0.7189 0.7340 2.3669 2.3728 2.6555 2.6888 2.9394 2.9632 3.7170 3.7238 4.2235 4.2408 4.3694 4.3740 8.7759 8.9668 9.2593 9.4722 9.7752 9.9217 10.4150 10.5838 k = 0.3716-0.0169-0.3885 ( 3535 PWs) bands (ev): -17.5537 -17.5532 -13.6224 -13.6086 -13.5075 -13.4935 -7.0811 -7.0750 -5.4555 -5.4480 -5.4369 -5.4143 -3.3401 -3.3073 -3.2907 -3.2814 -3.2654 -3.2309 -2.0160 -1.9082 -1.2527 -1.1123 -0.7967 -0.6472 0.7522 0.7676 2.3500 2.3568 2.6422 2.6736 2.9564 2.9798 3.7257 3.7320 4.2132 4.2271 4.3849 4.3914 8.7510 8.9369 9.2369 9.4389 9.7616 9.8877 10.3966 10.5822 k = 0.3814-0.0173-0.3987 ( 3527 PWs) bands (ev): -17.5505 -17.5500 -13.6244 -13.6110 -13.5097 -13.4962 -7.0949 -7.0891 -5.4556 -5.4482 -5.4357 -5.4143 -3.3391 -3.3067 -3.2913 -3.2821 -3.2648 -3.2315 -2.0061 -1.9058 -1.2244 -1.0857 -0.8068 -0.6611 0.7872 0.8025 2.3319 2.3394 2.6294 2.6588 2.9744 2.9970 3.7344 3.7403 4.1964 4.2080 4.4031 4.4112 8.7267 8.9035 9.2204 9.4073 9.7489 9.8573 10.3816 10.5796 k = 0.3912-0.0178-0.4090 ( 3523 PWs) bands (ev): -17.5475 -17.5471 -13.6261 -13.6133 -13.5118 -13.4988 -7.1079 -7.1025 -5.4557 -5.4485 -5.4345 -5.4144 -3.3378 -3.3061 -3.2919 -3.2830 -3.2642 -3.2323 -1.9967 -1.9041 -1.1974 -1.0615 -0.8158 -0.6745 0.8233 0.8383 2.3128 2.3209 2.6172 2.6446 2.9930 3.0147 3.7433 3.7488 4.1752 4.1853 4.4227 4.4319 8.7034 8.8678 9.2082 9.3774 9.7372 9.8304 10.3701 10.5751 k = 0.4010-0.0182-0.4192 ( 3523 PWs) bands (ev): -17.5448 -17.5444 -13.6275 -13.6154 -13.5137 -13.5014 -7.1200 -7.1150 -5.4557 -5.4488 -5.4333 -5.4147 -3.3363 -3.3055 -3.2926 -3.2841 -3.2633 -3.2332 -1.9877 -1.9030 -1.1721 -1.0401 -0.8233 -0.6873 0.8599 0.8743 2.2930 2.3015 2.6059 2.6310 3.0119 3.0326 3.7524 3.7573 4.1510 4.1602 4.4426 4.4522 8.6812 8.8314 9.1989 9.3492 9.7266 9.8072 10.3619 10.5683 k = 0.4107-0.0187-0.4294 ( 3519 PWs) bands (ev): -17.5423 -17.5419 -13.6286 -13.6174 -13.5153 -13.5039 -7.1311 -7.1266 -5.4557 -5.4492 -5.4320 -5.4150 -3.3346 -3.3050 -3.2934 -3.2854 -3.2623 -3.2342 -1.9791 -1.9024 -1.1486 -1.0222 -0.8285 -0.6993 0.8964 0.9100 2.2728 2.2815 2.5954 2.6182 3.0308 3.0503 3.7616 3.7660 4.1250 4.1337 4.4621 4.4717 8.6603 8.7953 9.1915 9.3228 9.7174 9.7873 10.3570 10.5590 k = 0.4205-0.0191-0.4396 ( 3515 PWs) bands (ev): -17.5400 -17.5397 -13.6295 -13.6191 -13.5168 -13.5062 -7.1413 -7.1373 -5.4556 -5.4495 -5.4308 -5.4154 -3.3327 -3.3045 -3.2943 -3.2868 -3.2611 -3.2354 -1.9711 -1.9025 -1.1270 -1.0084 -0.8308 -0.7102 0.9322 0.9448 2.2525 2.2613 2.5859 2.6063 3.0494 3.0675 3.7709 3.7748 4.0981 4.1064 4.4807 4.4899 8.6412 8.7607 9.1851 9.2982 9.7097 9.7705 10.3552 10.5474 k = 0.4303-0.0195-0.4499 ( 3511 PWs) bands (ev): -17.5380 -17.5377 -13.6301 -13.6207 -13.5180 -13.5085 -7.1504 -7.1468 -5.4554 -5.4500 -5.4296 -5.4159 -3.3307 -3.3042 -3.2952 -3.2883 -3.2599 -3.2366 -1.9634 -1.9030 -1.1075 -0.9990 -0.8299 -0.7203 0.9666 0.9780 2.2326 2.2412 2.5774 2.5954 3.0674 3.0838 3.7804 3.7838 4.0710 4.0789 4.4979 4.5066 8.6241 8.7281 9.1795 9.2754 9.7036 9.7564 10.3563 10.5339 k = 0.4401-0.0200-0.4601 ( 3515 PWs) bands (ev): -17.5362 -17.5360 -13.6305 -13.6222 -13.5191 -13.5106 -7.1584 -7.1553 -5.4552 -5.4504 -5.4284 -5.4164 -3.3284 -3.3040 -3.2961 -3.2897 -3.2585 -3.2381 -1.9562 -1.9041 -1.0899 -0.9940 -0.8259 -0.7294 0.9989 1.0090 2.2137 2.2217 2.5701 2.5856 3.0843 3.0990 3.7902 3.7930 4.0444 4.0519 4.5135 4.5214 8.6094 8.6981 9.1746 9.2545 9.6992 9.7445 10.3600 10.5192 k = 0.4499-0.0204-0.4703 ( 3517 PWs) bands (ev): -17.5347 -17.5345 -13.6306 -13.6235 -13.5198 -13.5126 -7.1653 -7.1626 -5.4550 -5.4508 -5.4272 -5.4171 -3.3261 -3.3042 -3.2968 -3.2911 -3.2570 -3.2396 -1.9495 -1.9058 -1.0743 -0.9928 -0.8195 -0.7377 1.0283 1.0370 2.1962 2.2035 2.5640 2.5770 3.0997 3.1125 3.8002 3.8024 4.0191 4.0258 4.5273 4.5341 8.5974 8.6710 9.1706 9.2356 9.6964 9.7345 10.3661 10.5037 k = 0.4596-0.0209-0.4805 ( 3521 PWs) bands (ev): -17.5335 -17.5333 -13.6306 -13.6248 -13.5203 -13.5144 -7.1709 -7.1688 -5.4547 -5.4513 -5.4260 -5.4178 -3.3236 -3.3050 -3.2973 -3.2923 -3.2554 -3.2412 -1.9432 -1.9079 -1.0604 -0.9945 -0.8115 -0.7454 1.0541 1.0612 2.1808 2.1871 2.5591 2.5696 3.1134 3.1240 3.8103 3.8120 3.9955 4.0015 4.5390 4.5447 8.5884 8.6472 9.1678 9.2189 9.6951 9.7260 10.3743 10.4878 k = 0.4694-0.0213-0.4908 ( 3518 PWs) bands (ev): -17.5325 -17.5323 -13.6304 -13.6259 -13.5205 -13.5159 -7.1753 -7.1737 -5.4544 -5.4518 -5.4248 -5.4186 -3.3210 -3.3063 -3.2974 -3.2935 -3.2537 -3.2428 -1.9373 -1.9105 -1.0482 -0.9983 -0.8027 -0.7528 1.0755 1.0810 2.1681 2.1731 2.5555 2.5634 3.1250 3.1332 3.8203 3.8214 3.9746 3.9796 4.5486 4.5530 8.5825 8.6268 9.1664 9.2044 9.6952 9.7188 10.3842 10.4719 k = 0.4792-0.0218-0.5010 ( 3522 PWs) bands (ev): -17.5318 -17.5317 -13.6300 -13.6269 -13.5204 -13.5173 -7.1784 -7.1773 -5.4540 -5.4522 -5.4237 -5.4195 -3.3185 -3.3081 -3.2972 -3.2944 -3.2520 -3.2445 -1.9318 -1.9136 -1.0374 -1.0035 -0.7938 -0.7600 1.0919 1.0957 2.1586 2.1622 2.5532 2.5586 3.1340 3.1397 3.8295 3.8301 3.9574 3.9611 4.5558 4.5588 8.5800 8.6100 9.1667 9.1922 9.6964 9.7126 10.3957 10.4561 k = 0.5208 0.4560-0.0435 ( 3522 PWs) bands (ev): -17.5318 -17.5317 -13.6300 -13.6269 -13.5204 -13.5173 -7.1784 -7.1773 -5.4540 -5.4522 -5.4237 -5.4195 -3.3185 -3.3081 -3.2972 -3.2944 -3.2520 -3.2445 -1.9318 -1.9136 -1.0374 -1.0035 -0.7938 -0.7600 1.0919 1.0957 2.1586 2.1622 2.5532 2.5586 3.1340 3.1397 3.8295 3.8301 3.9574 3.9611 4.5558 4.5588 8.5800 8.6100 9.1667 9.1922 9.6964 9.7126 10.3957 10.4561 k = 0.5139 0.4633-0.0435 ( 3526 PWs) bands (ev): -17.5314 -17.5313 -13.6296 -13.6276 -13.5202 -13.5181 -7.1799 -7.1791 -5.4538 -5.4526 -5.4229 -5.4201 -3.3166 -3.3097 -3.2970 -3.2951 -3.2508 -3.2458 -1.9282 -1.9160 -1.0305 -1.0080 -0.7876 -0.7652 1.1001 1.1027 2.1542 2.1566 2.5524 2.5560 3.1388 3.1426 3.8349 3.8352 3.9484 3.9509 4.5594 4.5615 8.5804 8.6004 9.1681 9.1850 9.6980 9.7088 10.4047 10.4452 k = 0.5069 0.4706-0.0435 ( 3530 PWs) bands (ev): -17.5312 -17.5312 -13.6292 -13.6282 -13.5199 -13.5189 -7.1807 -7.1803 -5.4535 -5.4529 -5.4222 -5.4208 -3.3148 -3.3113 -3.2966 -3.2957 -3.2496 -3.2470 -1.9248 -1.9187 -1.0242 -1.0129 -0.7817 -0.7705 1.1054 1.1067 2.1517 2.1529 2.5522 2.5540 3.1420 3.1440 3.8386 3.8388 3.9427 3.9441 4.5618 4.5628 8.5826 8.5926 9.1706 9.1790 9.7000 9.7054 10.4141 10.4345 k = 0.5000 0.4778-0.0435 ( 3550 PWs) bands (ev): -17.5311 -17.5311 -13.6287 -13.6287 -13.5195 -13.5195 -7.1808 -7.1808 -5.4532 -5.4532 -5.4215 -5.4215 -3.3131 -3.3131 -3.2962 -3.2962 -3.2483 -3.2483 -1.9217 -1.9217 -1.0183 -1.0183 -0.7760 -0.7760 1.1076 1.1076 2.1512 2.1512 2.5528 2.5528 3.1438 3.1438 3.8400 3.8400 3.9412 3.9412 4.5629 4.5629 8.5866 8.5866 9.1741 9.1741 9.7025 9.7025 10.4241 10.4241 k = 0.5000 0.4778-0.0435 ( 3550 PWs) bands (ev): -17.5311 -17.5311 -13.6287 -13.6287 -13.5195 -13.5195 -7.1808 -7.1808 -5.4532 -5.4532 -5.4215 -5.4215 -3.3131 -3.3131 -3.2962 -3.2962 -3.2483 -3.2483 -1.9217 -1.9217 -1.0183 -1.0183 -0.7760 -0.7760 1.1076 1.1076 2.1512 2.1512 2.5528 2.5528 3.1438 3.1438 3.8400 3.8400 3.9412 3.9412 4.5629 4.5629 8.5866 8.5866 9.1741 9.1741 9.7025 9.7025 10.4241 10.4241 k = 0.5006 0.4784-0.0296 ( 3527 PWs) bands (ev): -17.5310 -17.5310 -13.6288 -13.6287 -13.5197 -13.5195 -7.1821 -7.1813 -5.4539 -5.4524 -5.4225 -5.4203 -3.3145 -3.3117 -3.2973 -3.2943 -3.2490 -3.2475 -1.9227 -1.9173 -1.0206 -1.0161 -0.7764 -0.7760 1.1071 1.1086 2.1500 2.1501 2.5531 2.5539 3.1449 3.1452 3.8400 3.8404 3.9395 3.9410 4.5626 4.5633 8.5841 8.5857 9.1712 9.1734 9.7023 9.7042 10.4155 10.4298 k = 0.5013 0.4790-0.0158 ( 3529 PWs) bands (ev): -17.5306 -17.5306 -13.6288 -13.6287 -13.5202 -13.5200 -7.1850 -7.1836 -5.4545 -5.4515 -5.4235 -5.4191 -3.3160 -3.3105 -3.2979 -3.2920 -3.2495 -3.2465 -1.9205 -1.9097 -1.0230 -1.0139 -0.7772 -0.7765 1.1072 1.1100 2.1464 2.1466 2.5548 2.5565 3.1487 3.1492 3.8404 3.8412 3.9360 3.9389 4.5624 4.5637 8.5781 8.5813 9.1646 9.1690 9.7035 9.7073 10.4039 10.4323 k = 0.5019 0.4796-0.0019 ( 3531 PWs) bands (ev): -17.5300 -17.5299 -13.6288 -13.6286 -13.5211 -13.5207 -7.1897 -7.1876 -5.4551 -5.4505 -5.4243 -5.4178 -3.3176 -3.3093 -3.2979 -3.2893 -3.2498 -3.2453 -1.9151 -1.8989 -1.0256 -1.0118 -0.7785 -0.7774 1.1077 1.1119 2.1405 2.1408 2.5579 2.5604 3.1549 3.1557 3.8412 3.8424 3.9304 3.9348 4.5622 4.5641 8.5688 8.5735 9.1546 9.1610 9.7059 9.7113 10.3895 10.4318 k = 0.5025 0.4802 0.0120 ( 3535 PWs) bands (ev): -17.5291 -17.5290 -13.6288 -13.6286 -13.5223 -13.5218 -7.1961 -7.1933 -5.4556 -5.4495 -5.4249 -5.4165 -3.3191 -3.3080 -3.2975 -3.2863 -3.2499 -3.2441 -1.9065 -1.8850 -1.0282 -1.0098 -0.7802 -0.7787 1.1088 1.1143 2.1325 2.1329 2.5623 2.5657 3.1634 3.1646 3.8424 3.8441 3.9229 3.9288 4.5621 4.5649 8.5562 8.5622 9.1414 9.1498 9.7090 9.7156 10.3725 10.4283 k = 0.5032 0.4808 0.0258 ( 3539 PWs) bands (ev): -17.5280 -17.5279 -13.6288 -13.6286 -13.5238 -13.5231 -7.2040 -7.2006 -5.4559 -5.4485 -5.4255 -5.4152 -3.3205 -3.3066 -3.2966 -3.2831 -3.2498 -3.2427 -1.8949 -1.8679 -1.0310 -1.0078 -0.7823 -0.7805 1.1105 1.1175 2.1226 2.1230 2.5679 2.5723 3.1741 3.1755 3.8440 3.8461 3.9133 3.9208 4.5624 4.5659 8.5404 8.5477 9.1254 9.1357 9.7121 9.7197 10.3531 10.4219 k = 0.5038 0.4814 0.0397 ( 3537 PWs) bands (ev): -17.5267 -17.5265 -13.6289 -13.6285 -13.5256 -13.5248 -7.2134 -7.2094 -5.4562 -5.4473 -5.4258 -5.4138 -3.3216 -3.3050 -3.2953 -3.2798 -3.2495 -3.2413 -1.8805 -1.8479 -1.0340 -1.0059 -0.7849 -0.7826 1.1131 1.1213 2.1110 2.1113 2.5746 2.5800 3.1866 3.1883 3.8461 3.8486 3.9015 3.9108 4.5631 4.5675 8.5216 8.5299 9.1070 9.1189 9.7146 9.7226 10.3318 10.4131 k = 0.5044 0.4820 0.0536 ( 3533 PWs) bands (ev): -17.5251 -17.5249 -13.6289 -13.6285 -13.5276 -13.5268 -7.2242 -7.2197 -5.4563 -5.4461 -5.4261 -5.4124 -3.3225 -3.3033 -3.2937 -3.2765 -3.2490 -3.2398 -1.8633 -1.8252 -1.0372 -1.0041 -0.7878 -0.7852 1.1165 1.1260 2.0978 2.0982 2.5824 2.5889 3.2008 3.2027 3.8486 3.8515 3.8875 3.8986 4.5645 4.5697 8.5000 8.5091 9.0865 9.0999 9.7153 9.7233 10.3094 10.4024 k = 0.5050 0.4826 0.0674 ( 3529 PWs) bands (ev): -17.5233 -17.5231 -13.6289 -13.6285 -13.5299 -13.5290 -7.2363 -7.2314 -5.4563 -5.4448 -5.4262 -5.4111 -3.3231 -3.3013 -3.2919 -3.2733 -3.2482 -3.2382 -1.8436 -1.7998 -1.0405 -1.0023 -0.7912 -0.7881 1.1209 1.1317 2.0835 2.0839 2.5911 2.5988 3.2163 3.2185 3.8515 3.8548 3.8714 3.8843 4.5665 4.5728 8.4756 8.4855 9.0642 9.0790 9.7131 9.7209 10.2867 10.3907 k = 0.5057 0.4832 0.0813 ( 3527 PWs) bands (ev): -17.5213 -17.5211 -13.6289 -13.6285 -13.5325 -13.5314 -7.2495 -7.2442 -5.4561 -5.4434 -5.4261 -5.4098 -3.3234 -3.2992 -3.2899 -3.2702 -3.2472 -3.2366 -1.8216 -1.7721 -1.0442 -1.0005 -0.7950 -0.7913 1.1264 1.1384 2.0681 2.0685 2.6005 2.6094 3.2329 3.2354 3.8528 3.8551 3.8583 3.8681 4.5694 4.5767 8.4487 8.4592 9.0403 9.0565 9.7068 9.7141 10.2650 10.3789 k = 0.5063 0.4838 0.0952 ( 3527 PWs) bands (ev): -17.5192 -17.5189 -13.6290 -13.6285 -13.5352 -13.5341 -7.2638 -7.2582 -5.4559 -5.4420 -5.4260 -5.4086 -3.3234 -3.2969 -3.2877 -3.2673 -3.2459 -3.2350 -1.7976 -1.7422 -1.0480 -0.9988 -0.7991 -0.7949 1.1333 1.1464 2.0520 2.0523 2.6106 2.6207 3.2503 3.2531 3.8325 3.8489 3.8588 3.8633 4.5733 4.5815 8.4195 8.4305 9.0152 9.0327 9.6951 9.7021 10.2455 10.3680 k = 0.5069 0.4844 0.1090 ( 3535 PWs) bands (ev): -17.5168 -17.5165 -13.6291 -13.6285 -13.5382 -13.5370 -7.2790 -7.2731 -5.4555 -5.4406 -5.4257 -5.4075 -3.3230 -3.2944 -3.2853 -3.2646 -3.2445 -3.2334 -1.7718 -1.7103 -1.0522 -0.9971 -0.8036 -0.7988 1.1415 1.1558 2.0353 2.0356 2.6210 2.6324 3.2683 3.2713 3.8101 3.8286 3.8631 3.8678 4.5781 4.5875 8.3881 8.3995 8.9891 9.0078 9.6767 9.6840 10.2296 10.3590 k = 0.5076 0.4850 0.1229 ( 3532 PWs) bands (ev): -17.5143 -17.5140 -13.6292 -13.6285 -13.5413 -13.5401 -7.2948 -7.2888 -5.4549 -5.4391 -5.4253 -5.4064 -3.3223 -3.2918 -3.2828 -3.2621 -3.2428 -3.2318 -1.7444 -1.6768 -1.0566 -0.9955 -0.8084 -0.8030 1.1513 1.1666 2.0182 2.0185 2.6315 2.6443 3.2866 3.2898 3.7860 3.8064 3.8679 3.8729 4.5840 4.5944 8.3548 8.3666 8.9622 8.9820 9.6509 9.6594 10.2182 10.3527 k = 0.5082 0.4856 0.1367 ( 3528 PWs) bands (ev): -17.5117 -17.5113 -13.6293 -13.6286 -13.5445 -13.5433 -7.3113 -7.3052 -5.4542 -5.4376 -5.4249 -5.4054 -3.3213 -3.2890 -3.2801 -3.2597 -3.2410 -3.2303 -1.7159 -1.6419 -1.0612 -0.9938 -0.8135 -0.8075 1.1627 1.1790 2.0010 2.0012 2.6420 2.6562 3.3051 3.3084 3.7605 3.7828 3.8731 3.8785 4.5910 4.6024 8.3197 8.3320 8.9346 8.9556 9.6175 9.6279 10.2118 10.3494 k = 0.5088 0.4862 0.1506 ( 3526 PWs) bands (ev): -17.5089 -17.5086 -13.6295 -13.6287 -13.5479 -13.5467 -7.3283 -7.3220 -5.4534 -5.4361 -5.4243 -5.4046 -3.3199 -3.2861 -3.2774 -3.2576 -3.2391 -3.2287 -1.6864 -1.6059 -1.0661 -0.9921 -0.8188 -0.8121 1.1758 1.1932 1.9839 1.9840 2.6522 2.6677 3.3234 3.3269 3.7338 3.7579 3.8789 3.8845 4.5989 4.6113 8.2831 8.2958 8.9065 8.9288 9.5769 9.5899 10.2104 10.3494 k = 0.5095 0.4868 0.1645 ( 3527 PWs) bands (ev): -17.5061 -17.5057 -13.6297 -13.6288 -13.5513 -13.5501 -7.3455 -7.3393 -5.4524 -5.4345 -5.4237 -5.4038 -3.3183 -3.2832 -3.2746 -3.2556 -3.2372 -3.2273 -1.6564 -1.5692 -1.0713 -0.9904 -0.8244 -0.8169 1.1907 1.2091 1.9668 1.9669 2.6618 2.6785 3.3414 3.3451 3.7064 3.7323 3.8851 3.8910 4.6078 4.6211 8.2451 8.2583 8.8780 8.9016 9.5300 9.5459 10.2136 10.3524 k = 0.5101 0.4874 0.1783 ( 3527 PWs) bands (ev): -17.5032 -17.5028 -13.6299 -13.6290 -13.5548 -13.5536 -7.3630 -7.3568 -5.4513 -5.4330 -5.4230 -5.4032 -3.3165 -3.2802 -3.2717 -3.2537 -3.2353 -3.2258 -1.6262 -1.5320 -1.0766 -0.9885 -0.8302 -0.8219 1.2076 1.2268 1.9501 1.9501 2.6704 2.6883 3.3590 3.3627 3.6788 3.7063 3.8918 3.8979 4.6174 4.6317 8.2060 8.2197 8.8493 8.8743 9.4779 9.4967 10.2205 10.3580 k = 0.5107 0.4880 0.1922 ( 3521 PWs) bands (ev): -17.5002 -17.4998 -13.6302 -13.6293 -13.5582 -13.5571 -7.3804 -7.3743 -5.4501 -5.4314 -5.4223 -5.4026 -3.3143 -3.2771 -3.2688 -3.2519 -3.2333 -3.2245 -1.5960 -1.4947 -1.0820 -0.9864 -0.8361 -0.8270 1.2263 1.2464 1.9337 1.9338 2.6776 2.6966 3.3760 3.3798 3.6515 3.6803 3.8988 3.9052 4.6278 4.6429 8.1661 8.1803 8.8204 8.8469 9.4218 9.4433 10.2306 10.3658 k = 0.5113 0.4886 0.2061 ( 3521 PWs) bands (ev): -17.4972 -17.4968 -13.6306 -13.6296 -13.5616 -13.5605 -7.3978 -7.3918 -5.4488 -5.4298 -5.4215 -5.4022 -3.3120 -3.2741 -3.2659 -3.2501 -3.2315 -3.2232 -1.5662 -1.4577 -1.0874 -0.9841 -0.8421 -0.8321 1.2470 1.2679 1.9178 1.9180 2.6832 2.7030 3.3922 3.3960 3.6251 3.6550 3.9063 3.9128 4.6388 4.6546 8.1255 8.1403 8.7914 8.8196 9.3629 9.3867 10.2430 10.3752 k = 0.5120 0.4893 0.2199 ( 3517 PWs) bands (ev): -17.4942 -17.4938 -13.6311 -13.6299 -13.5650 -13.5639 -7.4150 -7.4092 -5.4474 -5.4282 -5.4207 -5.4019 -3.3094 -3.2711 -3.2630 -3.2485 -3.2297 -3.2219 -1.5372 -1.4214 -1.0928 -0.9815 -0.8481 -0.8372 1.2696 1.2912 1.9026 1.9029 2.6866 2.7070 3.4077 3.4114 3.6001 3.6308 3.9142 3.9207 4.6503 4.6667 8.0845 8.0999 8.7625 8.7924 9.3025 9.3279 10.2572 10.3858 k = 0.5126 0.4899 0.2338 ( 3523 PWs) bands (ev): -17.4912 -17.4908 -13.6316 -13.6304 -13.5682 -13.5673 -7.4318 -7.4262 -5.4459 -5.4268 -5.4199 -5.4017 -3.3067 -3.2683 -3.2602 -3.2469 -3.2280 -3.2208 -1.5092 -1.3862 -1.0977 -0.9786 -0.8540 -0.8422 1.2940 1.3163 1.8880 1.8884 2.6876 2.7082 3.4223 3.4258 3.5773 3.6083 3.9223 3.9289 4.6621 4.6790 8.0433 8.0592 8.7336 8.7655 9.2416 9.2677 10.2725 10.3971 k = 0.5132 0.4905 0.2477 ( 3521 PWs) bands (ev): -17.4883 -17.4879 -13.6322 -13.6309 -13.5714 -13.5705 -7.4482 -7.4428 -5.4444 -5.4253 -5.4190 -5.4016 -3.3038 -3.2655 -3.2574 -3.2454 -3.2264 -3.2197 -1.4825 -1.3527 -1.1021 -0.9754 -0.8598 -0.8471 1.3202 1.3431 1.8742 1.8747 2.6856 2.7061 3.4360 3.4390 3.5571 3.5879 3.9307 3.9372 4.6740 4.6914 8.0021 8.0185 8.7048 8.7388 9.1813 9.2073 10.2887 10.4088 k = 0.5139 0.4911 0.2615 ( 3518 PWs) bands (ev): -17.4854 -17.4850 -13.6328 -13.6315 -13.5743 -13.5735 -7.4640 -7.4589 -5.4427 -5.4238 -5.4182 -5.4017 -3.3008 -3.2628 -3.2546 -3.2440 -3.2249 -3.2187 -1.4574 -1.3216 -1.1053 -0.9719 -0.8653 -0.8518 1.3481 1.3715 1.8612 1.8618 2.6805 2.7004 3.4487 3.4510 3.5401 3.5700 3.9392 3.9457 4.6861 4.7037 7.9612 7.9780 8.6762 8.7124 9.1224 9.1476 10.3053 10.4205 k = 0.5145 0.4917 0.2754 ( 3520 PWs) bands (ev): -17.4826 -17.4822 -13.6336 -13.6322 -13.5770 -13.5763 -7.4792 -7.4743 -5.4410 -5.4225 -5.4173 -5.4018 -3.2977 -3.2603 -3.2520 -3.2426 -3.2235 -3.2177 -1.4341 -1.2938 -1.1068 -0.9681 -0.8705 -0.8562 1.3775 1.4014 1.8491 1.8499 2.6721 2.6909 3.4603 3.4616 3.5267 3.5549 3.9478 3.9541 4.6980 4.7158 7.9208 7.9379 8.6478 8.6862 9.0658 9.0893 10.3221 10.4319 k = 0.5151 0.4923 0.2893 ( 3518 PWs) bands (ev): -17.4799 -17.4795 -13.6344 -13.6330 -13.5795 -13.5790 -7.4936 -7.4890 -5.4393 -5.4211 -5.4165 -5.4021 -3.2945 -3.2579 -3.2495 -3.2414 -3.2222 -3.2169 -1.4127 -1.2702 -1.1058 -0.9642 -0.8750 -0.8603 1.4083 1.4325 1.8379 1.8388 2.6601 2.6776 3.4706 3.4710 3.5174 3.5428 3.9564 3.9625 4.7098 4.7275 7.8813 7.8984 8.6198 8.6604 9.0122 9.0334 10.3388 10.4429 k = 0.5158 0.4929 0.3031 ( 3517 PWs) bands (ev): -17.4774 -17.4770 -13.6352 -13.6339 -13.5818 -13.5814 -7.5072 -7.5029 -5.4375 -5.4199 -5.4157 -5.4024 -3.2913 -3.2558 -3.2471 -3.2402 -3.2209 -3.2161 -1.3933 -1.2520 -1.1014 -0.9605 -0.8788 -0.8639 1.4403 1.4646 1.8277 1.8288 2.6449 2.6605 3.4774 3.4805 3.5125 3.5338 3.9648 3.9707 4.7212 4.7387 7.8428 7.8599 8.5923 8.6348 8.9623 8.9805 10.3551 10.4532 k = 0.5164 0.4935 0.3170 ( 3517 PWs) bands (ev): -17.4750 -17.4746 -13.6361 -13.6348 -13.5839 -13.5835 -7.5198 -7.5159 -5.4357 -5.4188 -5.4149 -5.4029 -3.2880 -3.2540 -3.2448 -3.2392 -3.2198 -3.2154 -1.3759 -1.2397 -1.0932 -0.9573 -0.8816 -0.8671 1.4731 1.4975 1.8185 1.8198 2.6264 2.6400 3.4822 3.4889 3.5119 3.5278 3.9731 3.9786 4.7322 4.7493 7.8058 7.8226 8.5655 8.6096 8.9165 8.9315 10.3710 10.4627 k = 0.5170 0.4941 0.3308 ( 3515 PWs) bands (ev): -17.4727 -17.4724 -13.6370 -13.6357 -13.5857 -13.5854 -7.5315 -7.5279 -5.4339 -5.4177 -5.4142 -5.4035 -3.2847 -3.2524 -3.2428 -3.2383 -3.2187 -3.2147 -1.3606 -1.2331 -1.0816 -0.9549 -0.8831 -0.8696 1.5066 1.5309 1.8103 1.8118 2.6052 2.6166 3.4855 3.4962 3.5144 3.5244 3.9810 3.9862 4.7426 4.7592 7.7705 7.7867 8.5397 8.5846 8.8752 8.8868 10.3863 10.4712 k = 0.5176 0.4947 0.3447 ( 3516 PWs) bands (ev): -17.4707 -17.4704 -13.6379 -13.6367 -13.5873 -13.5870 -7.5422 -7.5388 -5.4321 -5.4167 -5.4135 -5.4042 -3.2815 -3.2511 -3.2409 -3.2375 -3.2176 -3.2141 -1.3471 -1.2309 -1.0681 -0.9536 -0.8833 -0.8714 1.5403 1.5645 1.8032 1.8050 2.5817 2.5909 3.4887 3.5022 3.5183 3.5236 3.9885 3.9933 4.7523 4.7681 7.7373 7.7527 8.5152 8.5602 8.8385 8.8470 10.4008 10.4788 k = 0.5183 0.4953 0.3586 ( 3512 PWs) bands (ev): -17.4688 -17.4686 -13.6388 -13.6376 -13.5886 -13.5884 -7.5517 -7.5487 -5.4303 -5.4159 -5.4129 -5.4050 -3.2783 -3.2501 -3.2392 -3.2367 -3.2167 -3.2136 -1.3354 -1.2319 -1.0539 -0.9536 -0.8821 -0.8726 1.5739 1.5976 1.7972 1.7993 2.5566 2.5635 3.4923 3.5069 3.5227 3.5247 3.9954 3.9999 4.7613 4.7761 7.7065 7.7209 8.4925 8.5365 8.8065 8.8122 10.4145 10.4852 k = 0.5189 0.4959 0.3724 ( 3512 PWs) bands (ev): -17.4672 -17.4670 -13.6396 -13.6385 -13.5897 -13.5896 -7.5601 -7.5574 -5.4286 -5.4151 -5.4123 -5.4059 -3.2752 -3.2495 -3.2378 -3.2361 -3.2158 -3.2131 -1.3253 -1.2349 -1.0403 -0.9547 -0.8800 -0.8730 1.6069 1.6299 1.7925 1.7949 2.5305 2.5354 3.4964 3.5106 3.5268 3.5272 4.0018 4.0058 4.7694 4.7831 7.6785 7.6917 8.4721 8.5139 8.7791 8.7826 10.4272 10.4905 k = 0.5195 0.4965 0.3863 ( 3510 PWs) bands (ev): -17.4658 -17.4656 -13.6403 -13.6393 -13.5906 -13.5905 -7.5673 -7.5650 -5.4268 -5.4145 -5.4118 -5.4068 -3.2721 -3.2492 -3.2365 -3.2356 -3.2151 -3.2127 -1.3165 -1.2393 -1.0279 -0.9568 -0.8774 -0.8727 1.6385 1.6607 1.7892 1.7919 2.5042 2.5073 3.5008 3.5135 3.5302 3.5305 4.0075 4.0110 4.7766 4.7889 7.6535 7.6653 8.4544 8.4929 8.7562 8.7581 10.4390 10.4946 k = 0.5202 0.4971 0.4002 ( 3502 PWs) bands (ev): -17.4647 -17.4645 -13.6408 -13.6400 -13.5913 -13.5912 -7.5733 -7.5713 -5.4251 -5.4140 -5.4114 -5.4078 -3.2692 -3.2493 -3.2355 -3.2351 -3.2144 -3.2124 -1.3089 -1.2445 -1.0172 -0.9597 -0.8748 -0.8720 1.6681 1.6889 1.7875 1.7904 2.4786 2.4802 3.5049 3.5158 3.5331 3.5336 4.0125 4.0155 4.7828 4.7936 7.6320 7.6423 8.4398 8.4740 8.7376 8.7384 10.4498 10.4975 k = 0.5208 0.4977 0.4140 ( 3494 PWs) bands (ev): -17.4638 -17.4636 -13.6413 -13.6405 -13.5917 -13.5917 -7.5780 -7.5763 -5.4234 -5.4136 -5.4110 -5.4089 -3.2664 -3.2498 -3.2347 -3.2347 -3.2138 -3.2122 -1.3024 -1.2503 -1.0083 -0.9631 -0.8725 -0.8710 1.6946 1.7134 1.7880 1.7908 2.4546 2.4550 3.5086 3.5174 3.5357 3.5360 4.0166 4.0191 4.7879 4.7970 7.6143 7.6229 8.4287 8.4578 8.7231 8.7233 10.4594 10.4991 k = 0.5208 0.4977 0.4140 ( 3494 PWs) bands (ev): -17.4638 -17.4636 -13.6413 -13.6405 -13.5917 -13.5917 -7.5780 -7.5763 -5.4234 -5.4136 -5.4110 -5.4089 -3.2664 -3.2498 -3.2347 -3.2347 -3.2138 -3.2122 -1.3024 -1.2503 -1.0083 -0.9631 -0.8725 -0.8710 1.6946 1.7134 1.7880 1.7908 2.4546 2.4550 3.5086 3.5174 3.5357 3.5360 4.0166 4.0191 4.7879 4.7970 7.6143 7.6229 8.4287 8.4578 8.7231 8.7233 10.4594 10.4991 k = 0.5156 0.4927 0.4249 ( 3494 PWs) bands (ev): -17.4630 -17.4629 -13.6416 -13.6410 -13.5922 -13.5922 -7.5821 -7.5809 -5.4215 -5.4135 -5.4109 -5.4098 -3.2633 -3.2507 -3.2342 -3.2342 -3.2133 -3.2120 -1.2955 -1.2572 -0.9999 -0.9673 -0.8702 -0.8696 1.7194 1.7344 1.7921 1.7945 2.4293 2.4298 3.5123 3.5187 3.5380 3.5383 4.0204 4.0223 4.7928 4.7997 7.5980 7.6044 8.4197 8.4416 8.7102 8.7103 10.4694 10.4995 k = 0.5104 0.4877 0.4358 ( 3506 PWs) bands (ev): -17.4625 -17.4624 -13.6418 -13.6415 -13.5925 -13.5925 -7.5851 -7.5842 -5.4197 -5.4140 -5.4109 -5.4105 -3.2605 -3.2521 -3.2338 -3.2338 -3.2128 -3.2120 -1.2891 -1.2639 -0.9926 -0.9716 -0.8686 -0.8684 1.7369 1.7468 1.7985 1.7997 2.4095 2.4102 3.5153 3.5195 3.5399 3.5400 4.0233 4.0246 4.7966 4.8013 7.5866 7.5908 8.4143 8.4290 8.7009 8.7010 10.4781 10.4983 k = 0.5052 0.4828 0.4466 ( 3504 PWs) bands (ev): -17.4621 -17.4621 -13.6419 -13.6417 -13.5927 -13.5927 -7.5868 -7.5863 -5.4180 -5.4150 -5.4108 -5.4108 -3.2579 -3.2537 -3.2336 -3.2336 -3.2125 -3.2121 -1.2828 -1.2703 -0.9864 -0.9760 -0.8676 -0.8676 1.7471 1.7518 1.8045 1.8047 2.3970 2.3975 3.5175 3.5196 3.5410 3.5411 4.0252 4.0258 4.7994 4.8017 7.5801 7.5822 8.4125 8.4199 8.6954 8.6954 10.4854 10.4955 k = 0.5000 0.4778 0.4575 ( 3504 PWs) bands (ev): -17.4620 -17.4620 -13.6419 -13.6419 -13.5927 -13.5927 -7.5872 -7.5872 -5.4164 -5.4164 -5.4109 -5.4109 -3.2557 -3.2557 -3.2335 -3.2335 -3.2122 -3.2122 -1.2766 -1.2766 -0.9809 -0.9809 -0.8673 -0.8673 1.7517 1.7517 1.8069 1.8069 2.3929 2.3929 3.5190 3.5190 3.5414 3.5414 4.0260 4.0260 4.8011 4.8011 7.5786 7.5786 8.4144 8.4144 8.6935 8.6935 10.4912 10.4912 k = 0.5000-0.0227-0.0217 ( 3554 PWs) bands (ev): -17.6039 -17.6039 -13.6067 -13.6067 -13.4292 -13.4292 -6.8499 -6.8499 -5.4557 -5.4557 -5.4303 -5.4303 -3.3223 -3.3223 -3.2923 -3.2923 -3.2430 -3.2430 -2.0417 -2.0417 -1.7628 -1.7628 -0.6589 -0.6589 0.7635 0.7635 2.3341 2.3341 2.7633 2.7633 3.0251 3.0251 3.6258 3.6258 3.9996 3.9996 4.5400 4.5400 8.3777 8.3777 9.3424 9.3424 10.4546 10.4546 11.1836 11.1836 k = 0.5009-0.0125-0.0120 ( 3550 PWs) bands (ev): -17.6037 -17.6037 -13.6067 -13.6066 -13.4294 -13.4294 -6.8509 -6.8507 -5.4560 -5.4553 -5.4304 -5.4301 -3.3222 -3.3221 -3.2926 -3.2919 -3.2431 -3.2429 -2.0432 -2.0382 -1.7621 -1.7616 -0.6607 -0.6588 0.7637 0.7666 2.3329 2.3331 2.7626 2.7630 3.0257 3.0260 3.6261 3.6264 3.9995 3.9999 4.5394 4.5398 8.3712 8.3850 9.3369 9.3458 10.4500 10.4582 11.1780 11.1837 k = 0.5018-0.0024-0.0023 ( 3550 PWs) bands (ev): -17.6033 -17.6033 -13.6068 -13.6066 -13.4300 -13.4300 -6.8536 -6.8533 -5.4563 -5.4549 -5.4305 -5.4299 -3.3219 -3.3217 -3.2930 -3.2917 -3.2432 -3.2428 -2.0428 -2.0328 -1.7596 -1.7586 -0.6643 -0.6603 0.7673 0.7730 2.3296 2.3300 2.7607 2.7617 3.0276 3.0282 3.6273 3.6280 3.9997 4.0005 4.5383 4.5391 8.3657 8.3933 9.3294 9.3473 10.4444 10.4608 11.1669 11.1782 k = 0.5027 0.0078 0.0075 ( 3556 PWs) bands (ev): -17.6026 -17.6026 -13.6069 -13.6065 -13.4310 -13.4309 -6.8580 -6.8577 -5.4566 -5.4545 -5.4306 -5.4296 -3.3213 -3.3210 -3.2935 -3.2915 -3.2432 -3.2426 -2.0403 -2.0254 -1.7553 -1.7539 -0.6694 -0.6635 0.7741 0.7827 2.3241 2.3247 2.7579 2.7593 3.0308 3.0318 3.6295 3.6305 4.0001 4.0013 4.5365 4.5376 8.3612 8.4024 9.3200 9.3468 10.4377 10.4623 11.1505 11.1670 k = 0.5035 0.0180 0.0172 ( 3550 PWs) bands (ev): -17.6017 -17.6016 -13.6071 -13.6065 -13.4323 -13.4322 -6.8642 -6.8638 -5.4569 -5.4540 -5.4305 -5.4293 -3.3205 -3.3201 -3.2939 -3.2913 -3.2432 -3.2424 -2.0360 -2.0162 -1.7492 -1.7473 -0.6761 -0.6682 0.7841 0.7955 2.3167 2.3175 2.7540 2.7558 3.0354 3.0367 3.6326 3.6339 4.0007 4.0024 4.5341 4.5356 8.3574 8.4124 9.3085 9.3445 10.4301 10.4628 11.1290 11.1504 k = 0.5044 0.0281 0.0269 ( 3552 PWs) bands (ev): -17.6004 -17.6003 -13.6072 -13.6066 -13.4341 -13.4339 -6.8720 -6.8715 -5.4571 -5.4535 -5.4305 -5.4290 -3.3195 -3.3191 -3.2945 -3.2911 -3.2432 -3.2422 -2.0297 -2.0052 -1.7413 -1.7390 -0.6843 -0.6742 0.7971 0.8112 2.3074 2.3084 2.7492 2.7515 3.0412 3.0427 3.6366 3.6382 4.0015 4.0036 4.5311 4.5329 8.3545 8.4230 9.2950 9.3404 10.4215 10.4623 11.1025 11.1283 k = 0.5053 0.0383 0.0367 ( 3554 PWs) bands (ev): -17.5989 -17.5988 -13.6074 -13.6066 -13.4362 -13.4360 -6.8815 -6.8809 -5.4574 -5.4530 -5.4304 -5.4287 -3.3183 -3.3178 -3.2950 -3.2910 -3.2431 -3.2420 -2.0215 -1.9923 -1.7317 -1.7289 -0.6937 -0.6816 0.8129 0.8296 2.2963 2.2975 2.7435 2.7462 3.0480 3.0499 3.6414 3.6433 4.0025 4.0049 4.5275 4.5297 8.3523 8.4341 9.2796 9.3347 10.4120 10.4608 11.0713 11.1012 k = 0.5062 0.0485 0.0464 ( 3554 PWs) bands (ev): -17.5972 -17.5970 -13.6076 -13.6067 -13.4386 -13.4384 -6.8926 -6.8918 -5.4576 -5.4524 -5.4303 -5.4283 -3.3169 -3.3164 -3.2955 -3.2908 -3.2429 -3.2417 -2.0115 -1.9778 -1.7205 -1.7171 -0.7042 -0.6900 0.8312 0.8504 2.2836 2.2850 2.7369 2.7401 3.0560 3.0581 3.6471 3.6492 4.0034 4.0063 4.5234 4.5259 8.3508 8.4456 9.2624 9.3273 10.4015 10.4582 11.0355 11.0691 k = 0.5071 0.0586 0.0561 ( 3550 PWs) bands (ev): -17.5951 -17.5950 -13.6078 -13.6068 -13.4414 -13.4412 -6.9051 -6.9042 -5.4577 -5.4518 -5.4301 -5.4278 -3.3153 -3.3149 -3.2960 -3.2907 -3.2427 -3.2414 -1.9996 -1.9616 -1.7076 -1.7037 -0.7156 -0.6994 0.8519 0.8735 2.2694 2.2711 2.7297 2.7332 3.0648 3.0672 3.6535 3.6560 4.0043 4.0076 4.5189 4.5216 8.3497 8.4574 9.2436 9.3184 10.3901 10.4547 10.9954 11.0325 k = 0.5080 0.0688 0.0659 ( 3550 PWs) bands (ev): -17.5929 -17.5927 -13.6080 -13.6069 -13.4445 -13.4443 -6.9191 -6.9180 -5.4578 -5.4511 -5.4299 -5.4274 -3.3136 -3.3132 -3.2965 -3.2905 -3.2425 -3.2411 -1.9861 -1.9439 -1.6931 -1.6887 -0.7278 -0.7095 0.8747 0.8986 2.2540 2.2558 2.7217 2.7257 3.0745 3.0771 3.6607 3.6634 4.0050 4.0087 4.5140 4.5170 8.3489 8.4690 9.2232 9.3081 10.3779 10.4501 10.9513 10.9915 k = 0.5088 0.0790 0.0756 ( 3550 PWs) bands (ev): -17.5904 -17.5901 -13.6083 -13.6071 -13.4479 -13.4477 -6.9344 -6.9332 -5.4579 -5.4504 -5.4296 -5.4269 -3.3119 -3.3115 -3.2969 -3.2902 -3.2422 -3.2408 -1.9709 -1.9247 -1.6772 -1.6722 -0.7406 -0.7202 0.8993 0.9253 2.2373 2.2394 2.7133 2.7177 3.0850 3.0878 3.6685 3.6715 4.0054 4.0095 4.5090 4.5120 8.3483 8.4804 9.2014 9.2965 10.3647 10.4445 10.9035 10.9465 k = 0.5097 0.0891 0.0853 ( 3550 PWs) bands (ev): -17.5876 -17.5874 -13.6086 -13.6072 -13.4516 -13.4513 -6.9509 -6.9496 -5.4580 -5.4496 -5.4293 -5.4264 -3.3102 -3.3098 -3.2971 -3.2898 -3.2418 -3.2404 -1.9543 -1.9041 -1.6598 -1.6543 -0.7538 -0.7313 0.9254 0.9534 2.2197 2.2220 2.7045 2.7093 3.0961 3.0991 3.6770 3.6802 4.0052 4.0098 4.5038 4.5069 8.3478 8.4910 9.1784 9.2837 10.3507 10.4379 10.8523 10.8979 k = 0.5106 0.0993 0.0951 ( 3544 PWs) bands (ev): -17.5846 -17.5844 -13.6089 -13.6075 -13.4556 -13.4553 -6.9686 -6.9671 -5.4580 -5.4488 -5.4290 -5.4258 -3.3087 -3.3080 -3.2970 -3.2893 -3.2414 -3.2401 -1.9361 -1.8822 -1.6411 -1.6350 -0.7673 -0.7427 0.9528 0.9826 2.2013 2.2038 2.6954 2.7006 3.1078 3.1111 3.6861 3.6895 4.0042 4.0094 4.4988 4.5018 8.3470 8.5007 9.1546 9.2698 10.3358 10.4300 10.7981 10.8460 k = 0.5115 0.1095 0.1048 ( 3534 PWs) bands (ev): -17.5815 -17.5812 -13.6093 -13.6077 -13.4599 -13.4595 -6.9873 -6.9857 -5.4580 -5.4479 -5.4286 -5.4252 -3.3074 -3.3062 -3.2965 -3.2886 -3.2409 -3.2397 -1.9167 -1.8591 -1.6211 -1.6144 -0.7809 -0.7541 0.9812 1.0127 2.1822 2.1849 2.6862 2.6918 3.1201 3.1235 3.6956 3.6993 4.0021 4.0080 4.4941 4.4969 8.3458 8.5089 9.1301 9.2549 10.3199 10.4208 10.7415 10.7915 k = 0.5124 0.1196 0.1145 ( 3528 PWs) bands (ev): -17.5781 -17.5778 -13.6097 -13.6080 -13.4644 -13.4640 -7.0069 -7.0052 -5.4579 -5.4469 -5.4281 -5.4246 -3.3065 -3.3045 -3.2955 -3.2877 -3.2404 -3.2392 -1.8961 -1.8349 -1.6000 -1.5925 -0.7945 -0.7656 1.0104 1.0434 2.1626 2.1655 2.6770 2.6831 3.1328 3.1364 3.7057 3.7095 3.9988 4.0054 4.4900 4.4925 8.3440 8.5151 9.1053 9.2390 10.3029 10.4097 10.6834 10.7348 k = 0.5133 0.1298 0.1243 ( 3526 PWs) bands (ev): -17.5746 -17.5743 -13.6101 -13.6083 -13.4691 -13.4687 -7.0274 -7.0255 -5.4578 -5.4459 -5.4276 -5.4240 -3.3061 -3.3029 -3.2940 -3.2866 -3.2398 -3.2388 -1.8744 -1.8098 -1.5778 -1.5696 -0.8079 -0.7770 1.0399 1.0743 2.1426 2.1457 2.6681 2.6746 3.1459 3.1496 3.7162 3.7202 3.9937 4.0013 4.4867 4.4888 8.3413 8.5190 9.0806 9.2224 10.2843 10.3958 10.6250 10.6768 k = 0.5142 0.1400 0.1340 ( 3523 PWs) bands (ev): -17.5708 -17.5705 -13.6106 -13.6087 -13.4740 -13.4736 -7.0486 -7.0466 -5.4576 -5.4448 -5.4271 -5.4234 -3.3060 -3.3013 -3.2921 -3.2853 -3.2392 -3.2383 -1.8517 -1.7838 -1.5547 -1.5457 -0.8211 -0.7881 1.0698 1.1054 2.1223 2.1256 2.6595 2.6666 3.1594 3.1633 3.7270 3.7312 3.9868 3.9953 4.4845 4.4860 8.3375 8.5201 9.0562 9.2049 10.2636 10.3771 10.5688 10.6185 k = 0.5150 0.1501 0.1437 ( 3521 PWs) bands (ev): -17.5670 -17.5666 -13.6111 -13.6091 -13.4791 -13.4787 -7.0704 -7.0682 -5.4574 -5.4437 -5.4266 -5.4228 -3.3060 -3.2998 -3.2899 -3.2838 -3.2385 -3.2378 -1.8283 -1.7571 -1.5307 -1.5209 -0.8339 -0.7989 1.0996 1.1362 2.1019 2.1053 2.6515 2.6591 3.1732 3.1772 3.7381 3.7425 3.9777 3.9874 4.4837 4.4844 8.3323 8.5177 9.0325 9.1868 10.2399 10.3500 10.5186 10.5614 k = 0.5159 0.1603 0.1535 ( 3521 PWs) bands (ev): -17.5629 -17.5626 -13.6116 -13.6096 -13.4843 -13.4839 -7.0928 -7.0904 -5.4571 -5.4426 -5.4260 -5.4222 -3.3062 -3.2984 -3.2875 -3.2821 -3.2378 -3.2372 -1.8042 -1.7298 -1.5060 -1.4953 -0.8463 -0.8094 1.1291 1.1667 2.0815 2.0851 2.6441 2.6523 3.1873 3.1914 3.7495 3.7540 3.9661 3.9771 4.4842 4.4844 8.3256 8.5115 9.0098 9.1680 10.2117 10.3104 10.4792 10.5073 k = 0.5168 0.1705 0.1632 ( 3525 PWs) bands (ev): -17.5588 -17.5585 -13.6122 -13.6101 -13.4897 -13.4892 -7.1155 -7.1130 -5.4568 -5.4414 -5.4253 -5.4215 -3.3064 -3.2970 -3.2849 -3.2802 -3.2370 -3.2367 -1.7796 -1.7019 -1.4807 -1.4691 -0.8582 -0.8193 1.1582 1.1965 2.0612 2.0649 2.6376 2.6464 3.2017 3.2059 3.7611 3.7656 3.9520 3.9644 4.4856 4.4868 8.3171 8.5013 8.9882 9.1487 10.1772 10.2574 10.4517 10.4587 k = 0.5177 0.1806 0.1729 ( 3521 PWs) bands (ev): -17.5546 -17.5542 -13.6128 -13.6107 -13.4951 -13.4946 -7.1385 -7.1359 -5.4564 -5.4401 -5.4247 -5.4209 -3.3065 -3.2955 -3.2823 -3.2782 -3.2362 -3.2360 -1.7546 -1.6738 -1.4550 -1.4423 -0.8696 -0.8288 1.1867 1.2255 2.0411 2.0449 2.6320 2.6415 3.2162 3.2205 3.7728 3.7775 3.9354 3.9492 4.4887 4.4910 8.3067 8.4868 8.9679 9.1288 10.1348 10.1945 10.4176 10.4332 k = 0.5186 0.1908 0.1827 ( 3522 PWs) bands (ev): -17.5502 -17.5498 -13.6135 -13.6113 -13.5007 -13.5002 -7.1618 -7.1590 -5.4559 -5.4388 -5.4240 -5.4202 -3.3066 -3.2939 -3.2797 -3.2761 -3.2354 -3.2354 -1.7294 -1.6454 -1.4290 -1.4150 -0.8803 -0.8377 1.2144 1.2536 2.0212 2.0252 2.6275 2.6378 3.2309 3.2353 3.7847 3.7893 3.9162 3.9315 4.4935 4.4970 8.2942 8.4680 8.9486 9.1084 10.0839 10.1254 10.3849 10.4202 k = 0.5195 0.2010 0.1924 ( 3520 PWs) bands (ev): -17.5458 -17.5454 -13.6142 -13.6119 -13.5062 -13.5057 -7.1851 -7.1822 -5.4554 -5.4375 -5.4232 -5.4196 -3.3066 -3.2923 -3.2770 -3.2739 -3.2347 -3.2345 -1.7041 -1.6169 -1.4027 -1.3875 -0.8904 -0.8460 1.2411 1.2805 2.0018 2.0059 2.6241 2.6353 3.2458 3.2503 3.7966 3.8012 3.8945 3.9116 4.5000 4.5048 8.2795 8.4452 8.9302 9.0875 10.0255 10.0527 10.3602 10.4108 k = 0.5204 0.2111 0.2021 ( 3522 PWs) bands (ev): -17.5413 -17.5409 -13.6150 -13.6127 -13.5118 -13.5113 -7.2084 -7.2054 -5.4548 -5.4362 -5.4224 -5.4190 -3.3064 -3.2905 -3.2743 -3.2717 -3.2340 -3.2336 -1.6788 -1.5885 -1.3765 -1.3597 -0.8997 -0.8537 1.2668 1.3063 1.9829 1.9870 2.6219 2.6339 3.2607 3.2653 3.8085 3.8129 3.8707 3.8895 4.5081 4.5141 8.2625 8.4187 8.9124 9.0660 9.9611 9.9779 10.3422 10.4038 k = 0.5212 0.2213 0.2119 ( 3519 PWs) bands (ev): -17.5368 -17.5364 -13.6158 -13.6134 -13.5174 -13.5168 -7.2317 -7.2285 -5.4541 -5.4348 -5.4216 -5.4183 -3.3062 -3.2887 -3.2716 -3.2695 -3.2332 -3.2327 -1.6537 -1.5602 -1.3504 -1.3319 -0.9083 -0.8608 1.2914 1.3307 1.9646 1.9688 2.6209 2.6338 3.2758 3.2804 3.8203 3.8241 3.8450 3.8660 4.5177 4.5249 8.2432 8.3888 8.8948 9.0439 9.8927 9.9018 10.3296 10.3988 k = 0.5221 0.2314 0.2216 ( 3523 PWs) bands (ev): -17.5323 -17.5319 -13.6167 -13.6143 -13.5229 -13.5224 -7.2547 -7.2515 -5.4533 -5.4334 -5.4208 -5.4177 -3.3058 -3.2866 -3.2689 -3.2674 -3.2325 -3.2318 -1.6290 -1.5323 -1.3245 -1.3042 -0.9160 -0.8673 1.3148 1.3539 1.9469 1.9511 2.6209 2.6348 3.2908 3.2955 3.8175 3.8299 3.8323 3.8462 4.5286 4.5370 8.2216 8.3562 8.8770 9.0211 9.8216 9.8251 10.3211 10.3955 k = 0.5230 0.2416 0.2313 ( 3527 PWs) bands (ev): -17.5278 -17.5274 -13.6176 -13.6152 -13.5284 -13.5278 -7.2775 -7.2742 -5.4525 -5.4321 -5.4199 -5.4171 -3.3053 -3.2845 -3.2663 -3.2653 -3.2316 -3.2308 -1.6047 -1.5048 -1.2991 -1.2767 -0.9229 -0.8731 1.3370 1.3757 1.9299 1.9342 2.6220 2.6368 3.3059 3.3105 3.7890 3.8096 3.8440 3.8512 4.5407 4.5502 8.1979 8.3211 8.8587 8.9977 9.7484 9.7491 10.3160 10.3938 k = 0.5239 0.2518 0.2411 ( 3525 PWs) bands (ev): -17.5233 -17.5229 -13.6186 -13.6162 -13.5338 -13.5332 -7.2999 -7.2965 -5.4515 -5.4307 -5.4190 -5.4165 -3.3046 -3.2822 -3.2637 -3.2633 -3.2307 -3.2298 -1.5809 -1.4779 -1.2743 -1.2495 -0.9289 -0.8782 1.3581 1.3963 1.9137 1.9180 2.6238 2.6396 3.3208 3.3255 3.7597 3.7824 3.8556 3.8620 4.5538 4.5643 8.1721 8.2841 8.8397 8.9735 9.6720 9.6758 10.3136 10.3937 k = 0.5248 0.2619 0.2508 ( 3527 PWs) bands (ev): -17.5188 -17.5184 -13.6197 -13.6172 -13.5390 -13.5384 -7.3219 -7.3184 -5.4505 -5.4294 -5.4181 -5.4160 -3.3037 -3.2797 -3.2613 -3.2612 -3.2298 -3.2289 -1.5577 -1.4518 -1.2503 -1.2228 -0.9338 -0.8828 1.3780 1.4157 1.8984 1.9026 2.6263 2.6428 3.3357 3.3404 3.7300 3.7542 3.8670 3.8732 4.5676 4.5791 8.1445 8.2457 8.8199 8.9486 9.5964 9.6027 10.3135 10.3949 k = 0.5257 0.2721 0.2606 ( 3523 PWs) bands (ev): -17.5144 -17.5140 -13.6208 -13.6183 -13.5441 -13.5435 -7.3434 -7.3399 -5.4494 -5.4281 -5.4171 -5.4154 -3.3027 -3.2772 -3.2594 -3.2587 -3.2289 -3.2279 -1.5353 -1.4265 -1.2273 -1.1966 -0.9377 -0.8867 1.3970 1.4340 1.8840 1.8881 2.6290 2.6463 3.3504 3.3550 3.7005 3.7259 3.8783 3.8843 4.5820 4.5945 8.1152 8.2061 8.7991 8.9230 9.5219 9.5301 10.3154 10.3975 k = 0.5265 0.2823 0.2703 ( 3528 PWs) bands (ev): -17.5101 -17.5096 -13.6219 -13.6195 -13.5490 -13.5484 -7.3643 -7.3607 -5.4482 -5.4268 -5.4161 -5.4149 -3.3015 -3.2746 -3.2576 -3.2563 -3.2279 -3.2268 -1.5138 -1.4023 -1.2054 -1.1711 -0.9404 -0.8901 1.4150 1.4513 1.8705 1.8746 2.6317 2.6496 3.3650 3.3695 3.6717 3.6980 3.8893 3.8953 4.5968 4.6101 8.0844 8.1657 8.7774 8.8966 9.4490 9.4586 10.3190 10.4014 k = 0.5274 0.2924 0.2800 ( 3530 PWs) bands (ev): -17.5058 -17.5054 -13.6231 -13.6207 -13.5538 -13.5531 -7.3845 -7.3809 -5.4470 -5.4256 -5.4152 -5.4144 -3.3001 -3.2719 -3.2560 -3.2540 -3.2269 -3.2258 -1.4931 -1.3793 -1.1847 -1.1465 -0.9419 -0.8929 1.4323 1.4678 1.8580 1.8619 2.6339 2.6523 3.3792 3.3836 3.6440 3.6710 3.9001 3.9060 4.6119 4.6260 8.0525 8.1249 8.7548 8.8695 9.3779 9.3886 10.3240 10.4063 k = 0.5283 0.3026 0.2898 ( 3527 PWs) bands (ev): -17.5017 -17.5013 -13.6244 -13.6220 -13.5582 -13.5576 -7.4040 -7.4005 -5.4456 -5.4244 -5.4142 -5.4139 -3.2986 -3.2691 -3.2544 -3.2518 -3.2258 -3.2248 -1.4734 -1.3576 -1.1655 -1.1228 -0.9420 -0.8951 1.4489 1.4836 1.8465 1.8502 2.6353 2.6539 3.3932 3.3974 3.6180 3.6454 3.9107 3.9165 4.6271 4.6418 8.0196 8.0839 8.7314 8.8418 9.3090 9.3206 10.3302 10.4122 k = 0.5292 0.3128 0.2995 ( 3528 PWs) bands (ev): -17.4977 -17.4973 -13.6257 -13.6233 -13.5625 -13.5619 -7.4228 -7.4192 -5.4443 -5.4233 -5.4134 -5.4133 -3.2970 -3.2664 -3.2530 -3.2497 -3.2248 -3.2237 -1.4547 -1.3374 -1.1478 -1.1002 -0.9408 -0.8969 1.4651 1.4990 1.8360 1.8395 2.6354 2.6540 3.4068 3.4107 3.5942 3.6217 3.9209 3.9266 4.6422 4.6575 7.9862 8.0431 8.7075 8.8134 9.2428 9.2549 10.3374 10.4189 k = 0.5301 0.3229 0.3092 ( 3531 PWs) bands (ev): -17.4938 -17.4934 -13.6270 -13.6248 -13.5664 -13.5659 -7.4407 -7.4371 -5.4428 -5.4223 -5.4130 -5.4124 -3.2952 -3.2636 -3.2516 -3.2477 -3.2237 -3.2226 -1.4371 -1.3189 -1.1317 -1.0788 -0.9382 -0.8981 1.4809 1.5140 1.8265 1.8298 2.6339 2.6521 3.4199 3.4235 3.5730 3.6002 3.9308 3.9364 4.6572 4.6729 7.9524 8.0027 8.6830 8.7845 9.1795 9.1918 10.3454 10.4262 k = 0.5310 0.3331 0.3190 ( 3528 PWs) bands (ev): -17.4901 -17.4898 -13.6284 -13.6262 -13.5701 -13.5696 -7.4577 -7.4542 -5.4413 -5.4213 -5.4126 -5.4115 -3.2932 -3.2609 -3.2504 -3.2459 -3.2227 -3.2216 -1.4205 -1.3022 -1.1170 -1.0588 -0.9343 -0.8988 1.4966 1.5288 1.8181 1.8211 2.6305 2.6480 3.4326 3.4357 3.5548 3.5812 3.9403 3.9459 4.6718 4.6879 7.9186 7.9629 8.6583 8.7552 9.1195 9.1318 10.3541 10.4339 k = 0.5319 0.3433 0.3287 ( 3524 PWs) bands (ev): -17.4866 -17.4863 -13.6298 -13.6277 -13.5735 -13.5730 -7.4738 -7.4703 -5.4398 -5.4203 -5.4122 -5.4107 -3.2911 -3.2583 -3.2492 -3.2442 -3.2216 -3.2205 -1.4050 -1.2875 -1.1038 -1.0402 -0.9292 -0.8991 1.5122 1.5436 1.8107 1.8133 2.6249 2.6414 3.4447 3.4472 3.5398 3.5650 3.9495 3.9549 4.6861 4.7023 7.8850 7.9240 8.6335 8.7256 9.0632 9.0752 10.3633 10.4418 k = 0.5327 0.3534 0.3384 ( 3520 PWs) bands (ev): -17.4833 -17.4829 -13.6312 -13.6292 -13.5766 -13.5761 -7.4888 -7.4855 -5.4382 -5.4194 -5.4119 -5.4100 -3.2890 -3.2559 -3.2480 -3.2426 -3.2206 -3.2194 -1.3905 -1.2748 -1.0917 -1.0233 -0.9232 -0.8988 1.5279 1.5585 1.8042 1.8065 2.6169 2.6321 3.4561 3.4578 3.5283 3.5518 3.9583 3.9635 4.6998 4.7160 7.8520 7.8863 8.6089 8.6958 9.0109 9.0221 10.3728 10.4497 k = 0.5336 0.3636 0.3482 ( 3522 PWs) bands (ev): -17.4802 -17.4799 -13.6326 -13.6307 -13.5793 -13.5790 -7.5029 -7.4997 -5.4367 -5.4186 -5.4116 -5.4094 -3.2868 -3.2538 -3.2468 -3.2412 -3.2196 -3.2184 -1.3772 -1.2643 -1.0806 -1.0082 -0.9166 -0.8979 1.5438 1.5735 1.7988 1.8007 2.6066 2.6203 3.4669 3.4673 3.5203 3.5415 3.9666 3.9716 4.7128 4.7290 7.8199 7.8500 8.5845 8.6660 8.9627 8.9729 10.3825 10.4574 k = 0.5345 0.3738 0.3579 ( 3520 PWs) bands (ev): -17.4773 -17.4770 -13.6340 -13.6322 -13.5818 -13.5815 -7.5159 -7.5128 -5.4351 -5.4178 -5.4114 -5.4088 -3.2844 -3.2521 -3.2454 -3.2399 -3.2187 -3.2174 -1.3649 -1.2559 -1.0702 -0.9951 -0.9096 -0.8965 1.5599 1.5887 1.7943 1.7957 2.5940 2.6060 3.4754 3.4768 3.5159 3.5340 3.9744 3.9793 4.7251 4.7410 7.7889 7.8154 8.5608 8.6365 8.9189 8.9278 10.3923 10.4648 k = 0.5354 0.3839 0.3676 ( 3520 PWs) bands (ev): -17.4747 -17.4744 -13.6353 -13.6337 -13.5840 -13.5837 -7.5278 -7.5248 -5.4335 -5.4170 -5.4112 -5.4084 -3.2821 -3.2507 -3.2439 -3.2388 -3.2179 -3.2164 -1.3537 -1.2496 -1.0605 -0.9841 -0.9026 -0.8944 1.5764 1.6042 1.7908 1.7917 2.5794 2.5896 3.4820 3.4858 3.5148 3.5291 3.9818 3.9864 4.7365 4.7521 7.7594 7.7826 8.5379 8.6077 8.8795 8.8870 10.4020 10.4717 k = 0.5363 0.3941 0.3774 ( 3520 PWs) bands (ev): -17.4723 -17.4720 -13.6366 -13.6351 -13.5859 -13.5857 -7.5385 -7.5357 -5.4319 -5.4164 -5.4111 -5.4081 -3.2797 -3.2498 -3.2423 -3.2378 -3.2171 -3.2155 -1.3435 -1.2452 -1.0512 -0.9753 -0.8958 -0.8917 1.5930 1.6200 1.7882 1.7886 2.5631 2.5715 3.4872 3.4938 3.5164 3.5265 3.9886 3.9930 4.7471 4.7621 7.7316 7.7519 8.5162 8.5798 8.8446 8.8505 10.4115 10.4780 k = 0.5372 0.4043 0.3871 ( 3516 PWs) bands (ev): -17.4702 -17.4699 -13.6377 -13.6364 -13.5875 -13.5873 -7.5481 -7.5455 -5.4304 -5.4157 -5.4109 -5.4080 -3.2774 -3.2493 -3.2406 -3.2369 -3.2163 -3.2147 -1.3343 -1.2426 -1.0425 -0.9687 -0.8895 -0.8884 1.6100 1.6359 1.7863 1.7864 2.5455 2.5522 3.4916 3.5006 3.5198 3.5259 3.9948 3.9990 4.7566 4.7710 7.7058 7.7235 8.4959 8.5533 8.8142 8.8185 10.4207 10.4837 k = 0.5381 0.4144 0.3968 ( 3513 PWs) bands (ev): -17.4683 -17.4681 -13.6388 -13.6375 -13.5888 -13.5887 -7.5565 -7.5540 -5.4288 -5.4151 -5.4109 -5.4079 -3.2750 -3.2490 -3.2391 -3.2362 -3.2157 -3.2140 -1.3261 -1.2416 -1.0343 -0.9643 -0.8848 -0.8839 1.6271 1.6519 1.7848 1.7856 2.5270 2.5321 3.4955 3.5062 3.5239 3.5268 4.0005 4.0043 4.7652 4.7787 7.6822 7.6977 8.4775 8.5288 8.7880 8.7908 10.4295 10.4885 k = 0.5389 0.4246 0.4066 ( 3510 PWs) bands (ev): -17.4668 -17.4665 -13.6396 -13.6385 -13.5899 -13.5898 -7.5637 -7.5614 -5.4274 -5.4146 -5.4108 -5.4080 -3.2728 -3.2489 -3.2377 -3.2356 -3.2151 -3.2133 -1.3188 -1.2420 -1.0267 -0.9617 -0.8811 -0.8792 1.6444 1.6679 1.7843 1.7856 2.5082 2.5118 3.4993 3.5105 3.5279 3.5289 4.0055 4.0091 4.7726 4.7852 7.6611 7.6746 8.4612 8.5065 8.7659 8.7676 10.4378 10.4925 k = 0.5398 0.4348 0.4163 ( 3506 PWs) bands (ev): -17.4655 -17.4653 -13.6404 -13.6394 -13.5908 -13.5907 -7.5697 -7.5676 -5.4260 -5.4142 -5.4109 -5.4082 -3.2705 -3.2490 -3.2365 -3.2352 -3.2146 -3.2128 -1.3125 -1.2438 -1.0198 -0.9608 -0.8776 -0.8754 1.6615 1.6837 1.7845 1.7864 2.4896 2.4919 3.5029 3.5138 3.5314 3.5314 4.0099 4.0131 4.7789 4.7904 7.6426 7.6543 8.4474 8.4871 8.7479 8.7486 10.4456 10.4956 k = 0.5407 0.4449 0.4260 ( 3498 PWs) bands (ev): -17.4645 -17.4643 -13.6409 -13.6400 -13.5914 -13.5913 -7.5745 -7.5726 -5.4247 -5.4139 -5.4109 -5.4085 -3.2684 -3.2493 -3.2355 -3.2349 -3.2141 -3.2124 -1.3070 -1.2466 -1.0136 -0.9614 -0.8747 -0.8726 1.6784 1.6990 1.7858 1.7882 2.4715 2.4728 3.5061 3.5161 3.5338 3.5342 4.0136 4.0165 4.7840 4.7943 7.6270 7.6370 8.4365 8.4707 8.7337 8.7338 10.4529 10.4978 k = 0.5416 0.4551 0.4358 ( 3494 PWs) bands (ev): -17.4638 -17.4636 -13.6413 -13.6405 -13.5917 -13.5917 -7.5780 -7.5763 -5.4234 -5.4136 -5.4110 -5.4089 -3.2664 -3.2498 -3.2347 -3.2347 -3.2138 -3.2122 -1.3024 -1.2503 -1.0083 -0.9631 -0.8725 -0.8710 1.6946 1.7134 1.7880 1.7908 2.4546 2.4550 3.5086 3.5174 3.5356 3.5361 4.0166 4.0191 4.7879 4.7970 7.6143 7.6229 8.4287 8.4578 8.7231 8.7233 10.4594 10.4991 Writing output data file TlBrO3.save init_run : 1.88s CPU 12.27s WALL ( 1 calls) electrons : 381.81s CPU 387.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.34s CPU 1.96s WALL ( 1 calls) Called by electrons: c_bands : 381.70s CPU 386.62s WALL ( 1 calls) v_of_rho : 0.05s CPU 1.01s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.04s CPU 0.61s WALL ( 1 calls) newd : 0.25s CPU 0.44s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.13s WALL ( 292 calls) cegterg : 362.54s CPU 365.14s WALL ( 529 calls) Called by sum_band: Called by *egterg: h_psi : 143.56s CPU 148.85s WALL ( 9554 calls) s_psi : 10.83s CPU 11.54s WALL ( 9554 calls) g_psi : 0.46s CPU 0.51s WALL ( 8733 calls) cdiaghg : 151.04s CPU 149.30s WALL ( 9025 calls) cegterg:over : 35.18s CPU 32.42s WALL ( 8733 calls) cegterg:upda : 6.42s CPU 8.99s WALL ( 8733 calls) cegterg:last : 5.92s CPU 6.56s WALL ( 1677 calls) Called by h_psi: h_psi:vloc : 117.31s CPU 121.71s WALL ( 9554 calls) h_psi:vnl : 26.08s CPU 26.64s WALL ( 9554 calls) add_vuspsi : 6.11s CPU 8.96s WALL ( 9554 calls) General routines calbec : 19.94s CPU 17.54s WALL ( 9554 calls) fft : 0.37s CPU 1.33s WALL ( 19 calls) ffts : 0.16s CPU 0.48s WALL ( 4 calls) fftw : 109.71s CPU 113.73s WALL ( 924016 calls) interpolate : 0.17s CPU 0.50s WALL ( 4 calls) davcio : 0.04s CPU 1.78s WALL ( 584 calls) Parallel routines fft_scatter : 77.05s CPU 78.20s WALL ( 924039 calls) PWSCF : 7m 5.64s CPU 8m14.30s WALL This run was terminated on: 19: 3:18 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=