Program PWSCF v.5.1.1 starts on 26Oct2016 at 11:51:20 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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: ./CsGeCl3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 42 11 1644 1644 240 Max 43 43 12 1648 1648 246 Sum 2701 2701 753 105275 105275 15577 bravais-lattice index = 14 lattice parameter (alat) = 10.2877 a.u. unit-cell volume = 1088.7391 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.287668 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.006458 celldm(5)= 0.006458 celldm(6)= 0.006458 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.006458 0.999979 0.000000 ) a(3) = ( 0.006458 0.006416 0.999959 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.006458 -0.006417 ) b(2) = ( 0.000000 1.000021 -0.006417 ) b(3) = ( 0.000000 0.000000 1.000041 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Cl 7.00 35.45300 Cl( 1.00) Cs 9.00 132.90550 Cs( 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= 243 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0172414 -0.0001113 -0.0001106), wk = 0.0041152 k( 3) = ( 0.0344828 -0.0002227 -0.0002213), wk = 0.0041152 k( 4) = ( 0.0517241 -0.0003340 -0.0003319), wk = 0.0041152 k( 5) = ( 0.0689655 -0.0004454 -0.0004425), wk = 0.0041152 k( 6) = ( 0.0862069 -0.0005567 -0.0005531), wk = 0.0041152 k( 7) = ( 0.1034483 -0.0006680 -0.0006638), wk = 0.0041152 k( 8) = ( 0.1206897 -0.0007794 -0.0007744), wk = 0.0041152 k( 9) = ( 0.1379310 -0.0008907 -0.0008850), wk = 0.0041152 k( 10) = ( 0.1551724 -0.0010021 -0.0009957), wk = 0.0041152 k( 11) = ( 0.1724138 -0.0011134 -0.0011063), wk = 0.0041152 k( 12) = ( 0.1896552 -0.0012248 -0.0012169), wk = 0.0041152 k( 13) = ( 0.2068966 -0.0013361 -0.0013276), wk = 0.0041152 k( 14) = ( 0.2241379 -0.0014474 -0.0014382), wk = 0.0041152 k( 15) = ( 0.2413793 -0.0015588 -0.0015488), wk = 0.0041152 k( 16) = ( 0.2586207 -0.0016701 -0.0016594), wk = 0.0041152 k( 17) = ( 0.2758621 -0.0017815 -0.0017701), wk = 0.0041152 k( 18) = ( 0.2931034 -0.0018928 -0.0018807), wk = 0.0041152 k( 19) = ( 0.3103448 -0.0020041 -0.0019913), wk = 0.0041152 k( 20) = ( 0.3275862 -0.0021155 -0.0021020), wk = 0.0041152 k( 21) = ( 0.3448276 -0.0022268 -0.0022126), wk = 0.0041152 k( 22) = ( 0.3620690 -0.0023382 -0.0023232), wk = 0.0041152 k( 23) = ( 0.3793103 -0.0024495 -0.0024338), wk = 0.0041152 k( 24) = ( 0.3965517 -0.0025609 -0.0025445), wk = 0.0041152 k( 25) = ( 0.4137931 -0.0026722 -0.0026551), wk = 0.0041152 k( 26) = ( 0.4310345 -0.0027835 -0.0027657), wk = 0.0041152 k( 27) = ( 0.4482759 -0.0028949 -0.0028764), wk = 0.0041152 k( 28) = ( 0.4655172 -0.0030062 -0.0029870), wk = 0.0041152 k( 29) = ( 0.4827586 -0.0031176 -0.0030976), wk = 0.0041152 k( 30) = ( 0.5000000 -0.0032289 -0.0032083), wk = 0.0041152 k( 31) = ( 0.5000000 -0.0032289 -0.0032083), wk = 0.0041152 k( 32) = ( 0.5000000 0.0088110 -0.0153256), wk = 0.0041152 k( 33) = ( 0.5000000 0.0208508 -0.0274430), wk = 0.0041152 k( 34) = ( 0.5000000 0.0328907 -0.0395604), wk = 0.0041152 k( 35) = ( 0.5000000 0.0449306 -0.0516778), wk = 0.0041152 k( 36) = ( 0.5000000 0.0569705 -0.0637951), wk = 0.0041152 k( 37) = ( 0.5000000 0.0690104 -0.0759125), wk = 0.0041152 k( 38) = ( 0.5000000 0.0810502 -0.0880299), wk = 0.0041152 k( 39) = ( 0.5000000 0.0930901 -0.1001473), wk = 0.0041152 k( 40) = ( 0.5000000 0.1051300 -0.1122646), wk = 0.0041152 k( 41) = ( 0.5000000 0.1171699 -0.1243820), wk = 0.0041152 k( 42) = ( 0.5000000 0.1292097 -0.1364994), wk = 0.0041152 k( 43) = ( 0.5000000 0.1412496 -0.1486168), wk = 0.0041152 k( 44) = ( 0.5000000 0.1532895 -0.1607342), wk = 0.0041152 k( 45) = ( 0.5000000 0.1653294 -0.1728515), wk = 0.0041152 k( 46) = ( 0.5000000 0.1773693 -0.1849689), wk = 0.0041152 k( 47) = ( 0.5000000 0.1894091 -0.1970863), wk = 0.0041152 k( 48) = ( 0.5000000 0.2014490 -0.2092037), wk = 0.0041152 k( 49) = ( 0.5000000 0.2134889 -0.2213210), wk = 0.0041152 k( 50) = ( 0.5000000 0.2255288 -0.2334384), wk = 0.0041152 k( 51) = ( 0.5000000 0.2375686 -0.2455558), wk = 0.0041152 k( 52) = ( 0.5000000 0.2496085 -0.2576732), wk = 0.0041152 k( 53) = ( 0.5000000 0.2616484 -0.2697905), wk = 0.0041152 k( 54) = ( 0.5000000 0.2736883 -0.2819079), wk = 0.0041152 k( 55) = ( 0.5000000 0.2857281 -0.2940253), wk = 0.0041152 k( 56) = ( 0.5000000 0.2977680 -0.3061427), wk = 0.0041152 k( 57) = ( 0.5000000 0.3098079 -0.3182601), wk = 0.0041152 k( 58) = ( 0.5000000 0.3218478 -0.3303774), wk = 0.0041152 k( 59) = ( 0.5000000 0.3338877 -0.3424948), wk = 0.0041152 k( 60) = ( 0.5000000 0.3459275 -0.3546122), wk = 0.0041152 k( 61) = ( 0.5000000 0.3579674 -0.3667296), wk = 0.0041152 k( 62) = ( 0.5000000 0.3700073 -0.3788469), wk = 0.0041152 k( 63) = ( 0.5000000 0.3820472 -0.3909643), wk = 0.0041152 k( 64) = ( 0.5000000 0.3940870 -0.4030817), wk = 0.0041152 k( 65) = ( 0.5000000 0.4061269 -0.4151991), wk = 0.0041152 k( 66) = ( 0.5000000 0.4181668 -0.4273165), wk = 0.0041152 k( 67) = ( 0.5000000 0.4302067 -0.4394338), wk = 0.0041152 k( 68) = ( 0.5000000 0.4422465 -0.4515512), wk = 0.0041152 k( 69) = ( 0.5000000 0.4542864 -0.4636686), wk = 0.0041152 k( 70) = ( 0.5000000 0.4663263 -0.4757860), wk = 0.0041152 k( 71) = ( 0.5000000 0.4783662 -0.4879033), wk = 0.0041152 k( 72) = ( 0.5000000 0.4904061 -0.5000207), wk = 0.0041152 k( 73) = ( 0.5063753 0.4967404 0.4871877), wk = 0.0041152 k( 74) = ( 0.5000000 0.4967815 0.4936042), wk = 0.0041152 k( 75) = ( 0.5000000 0.4967815 0.4936042), wk = 0.0041152 k( 76) = ( 0.4900000 0.4868459 0.4837321), wk = 0.0041152 k( 77) = ( 0.4800000 0.4769103 0.4738600), wk = 0.0041152 k( 78) = ( 0.4700000 0.4669746 0.4639880), wk = 0.0041152 k( 79) = ( 0.4600000 0.4570390 0.4541159), wk = 0.0041152 k( 80) = ( 0.4500000 0.4471034 0.4442438), wk = 0.0041152 k( 81) = ( 0.4400000 0.4371677 0.4343717), wk = 0.0041152 k( 82) = ( 0.4300000 0.4272321 0.4244996), wk = 0.0041152 k( 83) = ( 0.4200000 0.4172965 0.4146275), wk = 0.0041152 k( 84) = ( 0.4100000 0.4073608 0.4047555), wk = 0.0041152 k( 85) = ( 0.4000000 0.3974252 0.3948834), wk = 0.0041152 k( 86) = ( 0.3900000 0.3874896 0.3850113), wk = 0.0041152 k( 87) = ( 0.3800000 0.3775540 0.3751392), wk = 0.0041152 k( 88) = ( 0.3700000 0.3676183 0.3652671), wk = 0.0041152 k( 89) = ( 0.3600000 0.3576827 0.3553950), wk = 0.0041152 k( 90) = ( 0.3500000 0.3477471 0.3455229), wk = 0.0041152 k( 91) = ( 0.3400000 0.3378114 0.3356509), wk = 0.0041152 k( 92) = ( 0.3300000 0.3278758 0.3257788), wk = 0.0041152 k( 93) = ( 0.3200000 0.3179402 0.3159067), wk = 0.0041152 k( 94) = ( 0.3100000 0.3080045 0.3060346), wk = 0.0041152 k( 95) = ( 0.3000000 0.2980689 0.2961625), wk = 0.0041152 k( 96) = ( 0.2900000 0.2881333 0.2862904), wk = 0.0041152 k( 97) = ( 0.2800000 0.2781977 0.2764184), wk = 0.0041152 k( 98) = ( 0.2700000 0.2682620 0.2665463), wk = 0.0041152 k( 99) = ( 0.2600000 0.2583264 0.2566742), wk = 0.0041152 k( 100) = ( 0.2500000 0.2483908 0.2468021), wk = 0.0041152 k( 101) = ( 0.2400000 0.2384551 0.2369300), wk = 0.0041152 k( 102) = ( 0.2300000 0.2285195 0.2270579), wk = 0.0041152 k( 103) = ( 0.2200000 0.2185839 0.2171859), wk = 0.0041152 k( 104) = ( 0.2100000 0.2086482 0.2073138), wk = 0.0041152 k( 105) = ( 0.2000000 0.1987126 0.1974417), wk = 0.0041152 k( 106) = ( 0.1900000 0.1887770 0.1875696), wk = 0.0041152 k( 107) = ( 0.1800000 0.1788413 0.1776975), wk = 0.0041152 k( 108) = ( 0.1700000 0.1689057 0.1678254), wk = 0.0041152 k( 109) = ( 0.1600000 0.1589701 0.1579533), wk = 0.0041152 k( 110) = ( 0.1500000 0.1490345 0.1480813), wk = 0.0041152 k( 111) = ( 0.1400000 0.1390988 0.1382092), wk = 0.0041152 k( 112) = ( 0.1300000 0.1291632 0.1283371), wk = 0.0041152 k( 113) = ( 0.1200000 0.1192276 0.1184650), wk = 0.0041152 k( 114) = ( 0.1100000 0.1092919 0.1085929), wk = 0.0041152 k( 115) = ( 0.1000000 0.0993563 0.0987208), wk = 0.0041152 k( 116) = ( 0.0900000 0.0894207 0.0888488), wk = 0.0041152 k( 117) = ( 0.0800000 0.0794850 0.0789767), wk = 0.0041152 k( 118) = ( 0.0700000 0.0695494 0.0691046), wk = 0.0041152 k( 119) = ( 0.0600000 0.0596138 0.0592325), wk = 0.0041152 k( 120) = ( 0.0500000 0.0496782 0.0493604), wk = 0.0041152 k( 121) = ( 0.0400000 0.0397425 0.0394883), wk = 0.0041152 k( 122) = ( 0.0300000 0.0298069 0.0296163), wk = 0.0041152 k( 123) = ( 0.0200000 0.0198713 0.0197442), wk = 0.0041152 k( 124) = ( 0.0100000 0.0099356 0.0098721), wk = 0.0041152 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 127) = ( 0.0121174 -0.0000783 -0.0121956), wk = 0.0041152 k( 128) = ( 0.0242347 -0.0001565 -0.0243913), wk = 0.0041152 k( 129) = ( 0.0363521 -0.0002348 -0.0365869), wk = 0.0041152 k( 130) = ( 0.0484695 -0.0003130 -0.0487825), wk = 0.0041152 k( 131) = ( 0.0605869 -0.0003913 -0.0609781), wk = 0.0041152 k( 132) = ( 0.0727042 -0.0004695 -0.0731738), wk = 0.0041152 k( 133) = ( 0.0848216 -0.0005478 -0.0853694), wk = 0.0041152 k( 134) = ( 0.0969390 -0.0006260 -0.0975650), wk = 0.0041152 k( 135) = ( 0.1090564 -0.0007043 -0.1097606), wk = 0.0041152 k( 136) = ( 0.1211737 -0.0007825 -0.1219563), wk = 0.0041152 k( 137) = ( 0.1332911 -0.0008608 -0.1341519), wk = 0.0041152 k( 138) = ( 0.1454085 -0.0009390 -0.1463475), wk = 0.0041152 k( 139) = ( 0.1575259 -0.0010173 -0.1585432), wk = 0.0041152 k( 140) = ( 0.1696432 -0.0010955 -0.1707388), wk = 0.0041152 k( 141) = ( 0.1817606 -0.0011738 -0.1829344), wk = 0.0041152 k( 142) = ( 0.1938780 -0.0012520 -0.1951300), wk = 0.0041152 k( 143) = ( 0.2059954 -0.0013303 -0.2073257), wk = 0.0041152 k( 144) = ( 0.2181127 -0.0014085 -0.2195213), wk = 0.0041152 k( 145) = ( 0.2302301 -0.0014868 -0.2317169), wk = 0.0041152 k( 146) = ( 0.2423475 -0.0015650 -0.2439125), wk = 0.0041152 k( 147) = ( 0.2544649 -0.0016433 -0.2561082), wk = 0.0041152 k( 148) = ( 0.2665822 -0.0017215 -0.2683038), wk = 0.0041152 k( 149) = ( 0.2786996 -0.0017998 -0.2804994), wk = 0.0041152 k( 150) = ( 0.2908170 -0.0018780 -0.2926951), wk = 0.0041152 k( 151) = ( 0.3029344 -0.0019563 -0.3048907), wk = 0.0041152 k( 152) = ( 0.3150517 -0.0020345 -0.3170863), wk = 0.0041152 k( 153) = ( 0.3271691 -0.0021128 -0.3292819), wk = 0.0041152 k( 154) = ( 0.3392865 -0.0021910 -0.3414776), wk = 0.0041152 k( 155) = ( 0.3514039 -0.0022693 -0.3536732), wk = 0.0041152 k( 156) = ( 0.3635212 -0.0023476 -0.3658688), wk = 0.0041152 k( 157) = ( 0.3756386 -0.0024258 -0.3780644), wk = 0.0041152 k( 158) = ( 0.3877560 -0.0025041 -0.3902601), wk = 0.0041152 k( 159) = ( 0.3998733 -0.0025823 -0.4024557), wk = 0.0041152 k( 160) = ( 0.4119907 -0.0026606 -0.4146513), wk = 0.0041152 k( 161) = ( 0.4241081 -0.0027388 -0.4268470), wk = 0.0041152 k( 162) = ( 0.4362255 -0.0028171 -0.4390426), wk = 0.0041152 k( 163) = ( 0.4483428 -0.0028953 -0.4512382), wk = 0.0041152 k( 164) = ( 0.4604602 -0.0029736 -0.4634338), wk = 0.0041152 k( 165) = ( 0.4725776 -0.0030518 -0.4756295), wk = 0.0041152 k( 166) = ( 0.4846950 -0.0031301 -0.4878251), wk = 0.0041152 k( 167) = ( 0.4968123 -0.0032083 -0.5000207), wk = 0.0041152 k( 168) = ( 0.5031877 0.4935732 -0.0064165), wk = 0.0041152 k( 169) = ( 0.5000000 0.4967815 -0.0064165), wk = 0.0041152 k( 170) = ( 0.5000000 0.4967815 -0.0064165), wk = 0.0041152 k( 171) = ( 0.5001099 0.4968907 0.0106043), wk = 0.0041152 k( 172) = ( 0.5002198 0.4969999 0.0276252), wk = 0.0041152 k( 173) = ( 0.5003298 0.4971092 0.0446460), wk = 0.0041152 k( 174) = ( 0.5004397 0.4972184 0.0616668), wk = 0.0041152 k( 175) = ( 0.5005496 0.4973276 0.0786877), wk = 0.0041152 k( 176) = ( 0.5006595 0.4974368 0.0957085), wk = 0.0041152 k( 177) = ( 0.5007694 0.4975460 0.1127293), wk = 0.0041152 k( 178) = ( 0.5008794 0.4976552 0.1297502), wk = 0.0041152 k( 179) = ( 0.5009893 0.4977644 0.1467710), wk = 0.0041152 k( 180) = ( 0.5010992 0.4978736 0.1637918), wk = 0.0041152 k( 181) = ( 0.5012091 0.4979829 0.1808127), wk = 0.0041152 k( 182) = ( 0.5013190 0.4980921 0.1978335), wk = 0.0041152 k( 183) = ( 0.5014289 0.4982013 0.2148543), wk = 0.0041152 k( 184) = ( 0.5015389 0.4983105 0.2318752), wk = 0.0041152 k( 185) = ( 0.5016488 0.4984197 0.2488960), wk = 0.0041152 k( 186) = ( 0.5017587 0.4985289 0.2659169), wk = 0.0041152 k( 187) = ( 0.5018686 0.4986381 0.2829377), wk = 0.0041152 k( 188) = ( 0.5019786 0.4987473 0.2999585), wk = 0.0041152 k( 189) = ( 0.5020885 0.4988565 0.3169794), wk = 0.0041152 k( 190) = ( 0.5021984 0.4989658 0.3340002), wk = 0.0041152 k( 191) = ( 0.5023083 0.4990750 0.3510210), wk = 0.0041152 k( 192) = ( 0.5024182 0.4991842 0.3680419), wk = 0.0041152 k( 193) = ( 0.5025281 0.4992934 0.3850627), wk = 0.0041152 k( 194) = ( 0.5026381 0.4994026 0.4020835), wk = 0.0041152 k( 195) = ( 0.5027480 0.4995118 0.4191044), wk = 0.0041152 k( 196) = ( 0.5028579 0.4996210 0.4361252), wk = 0.0041152 k( 197) = ( 0.5029678 0.4997302 0.4531460), wk = 0.0041152 k( 198) = ( 0.5030777 0.4998395 0.4701669), wk = 0.0041152 k( 199) = ( 0.5031877 0.4999487 0.4871877), wk = 0.0041152 k( 200) = ( 0.5031877 0.4999487 0.4871877), wk = 0.0041152 k( 201) = ( 0.5000000 0.4967815 0.4936042), wk = 0.0041152 k( 202) = ( 0.5000000 -0.0032289 -0.0032083), wk = 0.0041152 k( 203) = ( 0.5001555 0.0088877 0.0088309), wk = 0.0041152 k( 204) = ( 0.5003110 0.0210043 0.0208700), wk = 0.0041152 k( 205) = ( 0.5004665 0.0331210 0.0329091), wk = 0.0041152 k( 206) = ( 0.5006220 0.0452376 0.0449483), wk = 0.0041152 k( 207) = ( 0.5007775 0.0573542 0.0569874), wk = 0.0041152 k( 208) = ( 0.5009330 0.0694708 0.0690265), wk = 0.0041152 k( 209) = ( 0.5010885 0.0815875 0.0810656), wk = 0.0041152 k( 210) = ( 0.5012440 0.0937041 0.0931048), wk = 0.0041152 k( 211) = ( 0.5013995 0.1058207 0.1051439), wk = 0.0041152 k( 212) = ( 0.5015550 0.1179373 0.1171830), wk = 0.0041152 k( 213) = ( 0.5017105 0.1300539 0.1292221), wk = 0.0041152 k( 214) = ( 0.5018660 0.1421706 0.1412613), wk = 0.0041152 k( 215) = ( 0.5020214 0.1542872 0.1533004), wk = 0.0041152 k( 216) = ( 0.5021769 0.1664038 0.1653395), wk = 0.0041152 k( 217) = ( 0.5023324 0.1785204 0.1773787), wk = 0.0041152 k( 218) = ( 0.5024879 0.1906371 0.1894178), wk = 0.0041152 k( 219) = ( 0.5026434 0.2027537 0.2014569), wk = 0.0041152 k( 220) = ( 0.5027989 0.2148703 0.2134960), wk = 0.0041152 k( 221) = ( 0.5029544 0.2269869 0.2255352), wk = 0.0041152 k( 222) = ( 0.5031099 0.2391035 0.2375743), wk = 0.0041152 k( 223) = ( 0.5032654 0.2512202 0.2496134), wk = 0.0041152 k( 224) = ( 0.5034209 0.2633368 0.2616525), wk = 0.0041152 k( 225) = ( 0.5035764 0.2754534 0.2736917), wk = 0.0041152 k( 226) = ( 0.5037319 0.2875700 0.2857308), wk = 0.0041152 k( 227) = ( 0.5038874 0.2996867 0.2977699), wk = 0.0041152 k( 228) = ( 0.5040429 0.3118033 0.3098090), wk = 0.0041152 k( 229) = ( 0.5041984 0.3239199 0.3218482), wk = 0.0041152 k( 230) = ( 0.5043539 0.3360365 0.3338873), wk = 0.0041152 k( 231) = ( 0.5045094 0.3481532 0.3459264), wk = 0.0041152 k( 232) = ( 0.5046649 0.3602698 0.3579656), wk = 0.0041152 k( 233) = ( 0.5048204 0.3723864 0.3700047), wk = 0.0041152 k( 234) = ( 0.5049759 0.3845030 0.3820438), wk = 0.0041152 k( 235) = ( 0.5051314 0.3966196 0.3940829), wk = 0.0041152 k( 236) = ( 0.5052869 0.4087363 0.4061221), wk = 0.0041152 k( 237) = ( 0.5054424 0.4208529 0.4181612), wk = 0.0041152 k( 238) = ( 0.5055979 0.4329695 0.4302003), wk = 0.0041152 k( 239) = ( 0.5057533 0.4450861 0.4422395), wk = 0.0041152 k( 240) = ( 0.5059088 0.4572027 0.4542786), wk = 0.0041152 k( 241) = ( 0.5060643 0.4693194 0.4663177), wk = 0.0041152 k( 242) = ( 0.5062198 0.4814360 0.4783568), wk = 0.0041152 k( 243) = ( 0.5063753 0.4935526 0.4903960), wk = 0.0041152 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0172414 -0.0000000 0.0000000), wk = 0.0041152 k( 3) = ( 0.0344828 -0.0000000 0.0000000), wk = 0.0041152 k( 4) = ( 0.0517241 0.0000000 0.0000000), wk = 0.0041152 k( 5) = ( 0.0689655 -0.0000000 0.0000000), wk = 0.0041152 k( 6) = ( 0.0862069 0.0000000 -0.0000000), wk = 0.0041152 k( 7) = ( 0.1034483 0.0000000 0.0000000), wk = 0.0041152 k( 8) = ( 0.1206897 0.0000000 0.0000000), wk = 0.0041152 k( 9) = ( 0.1379310 -0.0000000 -0.0000000), wk = 0.0041152 k( 10) = ( 0.1551724 -0.0000000 0.0000000), wk = 0.0041152 k( 11) = ( 0.1724138 0.0000000 -0.0000000), wk = 0.0041152 k( 12) = ( 0.1896552 0.0000000 -0.0000000), wk = 0.0041152 k( 13) = ( 0.2068966 0.0000000 0.0000000), wk = 0.0041152 k( 14) = ( 0.2241379 0.0000000 0.0000000), wk = 0.0041152 k( 15) = ( 0.2413793 -0.0000000 0.0000000), wk = 0.0041152 k( 16) = ( 0.2586207 0.0000000 0.0000000), wk = 0.0041152 k( 17) = ( 0.2758621 0.0000000 0.0000000), wk = 0.0041152 k( 18) = ( 0.2931034 0.0000000 0.0000000), wk = 0.0041152 k( 19) = ( 0.3103448 -0.0000000 -0.0000000), wk = 0.0041152 k( 20) = ( 0.3275862 0.0000000 0.0000000), wk = 0.0041152 k( 21) = ( 0.3448276 -0.0000000 -0.0000000), wk = 0.0041152 k( 22) = ( 0.3620690 0.0000000 0.0000000), wk = 0.0041152 k( 23) = ( 0.3793103 0.0000000 -0.0000000), wk = 0.0041152 k( 24) = ( 0.3965517 0.0000000 0.0000000), wk = 0.0041152 k( 25) = ( 0.4137931 0.0000000 0.0000000), wk = 0.0041152 k( 26) = ( 0.4310345 0.0000000 -0.0000000), wk = 0.0041152 k( 27) = ( 0.4482759 0.0000000 0.0000000), wk = 0.0041152 k( 28) = ( 0.4655172 0.0000000 -0.0000000), wk = 0.0041152 k( 29) = ( 0.4827586 -0.0000000 0.0000000), wk = 0.0041152 k( 30) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0041152 k( 31) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0041152 k( 32) = ( 0.5000000 0.0120396 -0.0120396), wk = 0.0041152 k( 33) = ( 0.5000000 0.0240792 -0.0240792), wk = 0.0041152 k( 34) = ( 0.5000000 0.0361189 -0.0361189), wk = 0.0041152 k( 35) = ( 0.5000000 0.0481585 -0.0481585), wk = 0.0041152 k( 36) = ( 0.5000000 0.0601981 -0.0601981), wk = 0.0041152 k( 37) = ( 0.5000000 0.0722378 -0.0722378), wk = 0.0041152 k( 38) = ( 0.5000000 0.0842774 -0.0842774), wk = 0.0041152 k( 39) = ( 0.5000000 0.0963170 -0.0963170), wk = 0.0041152 k( 40) = ( 0.5000000 0.1083566 -0.1083566), wk = 0.0041152 k( 41) = ( 0.5000000 0.1203963 -0.1203963), wk = 0.0041152 k( 42) = ( 0.5000000 0.1324359 -0.1324359), wk = 0.0041152 k( 43) = ( 0.5000000 0.1444755 -0.1444755), wk = 0.0041152 k( 44) = ( 0.5000000 0.1565151 -0.1565151), wk = 0.0041152 k( 45) = ( 0.5000000 0.1685548 -0.1685548), wk = 0.0041152 k( 46) = ( 0.5000000 0.1805944 -0.1805944), wk = 0.0041152 k( 47) = ( 0.5000000 0.1926340 -0.1926340), wk = 0.0041152 k( 48) = ( 0.5000000 0.2046736 -0.2046736), wk = 0.0041152 k( 49) = ( 0.5000000 0.2167133 -0.2167133), wk = 0.0041152 k( 50) = ( 0.5000000 0.2287529 -0.2287529), wk = 0.0041152 k( 51) = ( 0.5000000 0.2407925 -0.2407925), wk = 0.0041152 k( 52) = ( 0.5000000 0.2528321 -0.2528321), wk = 0.0041152 k( 53) = ( 0.5000000 0.2648718 -0.2648718), wk = 0.0041152 k( 54) = ( 0.5000000 0.2769114 -0.2769114), wk = 0.0041152 k( 55) = ( 0.5000000 0.2889510 -0.2889510), wk = 0.0041152 k( 56) = ( 0.5000000 0.3009907 -0.3009907), wk = 0.0041152 k( 57) = ( 0.5000000 0.3130303 -0.3130303), wk = 0.0041152 k( 58) = ( 0.5000000 0.3250699 -0.3250699), wk = 0.0041152 k( 59) = ( 0.5000000 0.3371095 -0.3371095), wk = 0.0041152 k( 60) = ( 0.5000000 0.3491491 -0.3491492), wk = 0.0041152 k( 61) = ( 0.5000000 0.3611888 -0.3611888), wk = 0.0041152 k( 62) = ( 0.5000000 0.3732284 -0.3732284), wk = 0.0041152 k( 63) = ( 0.5000000 0.3852680 -0.3852680), wk = 0.0041152 k( 64) = ( 0.5000000 0.3973077 -0.3973077), wk = 0.0041152 k( 65) = ( 0.5000000 0.4093473 -0.4093473), wk = 0.0041152 k( 66) = ( 0.5000000 0.4213869 -0.4213869), wk = 0.0041152 k( 67) = ( 0.5000000 0.4334265 -0.4334265), wk = 0.0041152 k( 68) = ( 0.5000000 0.4454662 -0.4454662), wk = 0.0041152 k( 69) = ( 0.5000000 0.4575058 -0.4575058), wk = 0.0041152 k( 70) = ( 0.5000000 0.4695454 -0.4695454), wk = 0.0041152 k( 71) = ( 0.5000000 0.4815850 -0.4815850), wk = 0.0041152 k( 72) = ( 0.5000000 0.4936247 -0.4936247), wk = 0.0041152 k( 73) = ( 0.5063753 0.5000000 0.4936247), wk = 0.0041152 k( 74) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041152 k( 75) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041152 k( 76) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0041152 k( 77) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0041152 k( 78) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0041152 k( 79) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0041152 k( 80) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0041152 k( 81) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0041152 k( 82) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0041152 k( 83) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0041152 k( 84) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0041152 k( 85) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0041152 k( 86) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0041152 k( 87) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0041152 k( 88) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0041152 k( 89) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0041152 k( 90) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0041152 k( 91) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0041152 k( 92) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0041152 k( 93) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0041152 k( 94) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0041152 k( 95) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0041152 k( 96) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0041152 k( 97) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0041152 k( 98) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0041152 k( 99) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0041152 k( 100) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0041152 k( 101) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0041152 k( 102) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0041152 k( 103) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0041152 k( 104) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0041152 k( 105) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0041152 k( 106) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0041152 k( 107) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0041152 k( 108) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0041152 k( 109) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0041152 k( 110) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0041152 k( 111) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0041152 k( 112) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0041152 k( 113) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0041152 k( 114) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0041152 k( 115) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0041152 k( 116) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0041152 k( 117) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0041152 k( 118) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0041152 k( 119) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0041152 k( 120) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0041152 k( 121) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0041152 k( 122) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0041152 k( 123) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0041152 k( 124) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0041152 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 127) = ( 0.0121174 0.0000000 -0.0121174), wk = 0.0041152 k( 128) = ( 0.0242347 -0.0000000 -0.0242347), wk = 0.0041152 k( 129) = ( 0.0363521 0.0000000 -0.0363521), wk = 0.0041152 k( 130) = ( 0.0484695 -0.0000000 -0.0484695), wk = 0.0041152 k( 131) = ( 0.0605869 0.0000000 -0.0605869), wk = 0.0041152 k( 132) = ( 0.0727042 0.0000000 -0.0727042), wk = 0.0041152 k( 133) = ( 0.0848216 -0.0000000 -0.0848216), wk = 0.0041152 k( 134) = ( 0.0969390 0.0000000 -0.0969390), wk = 0.0041152 k( 135) = ( 0.1090564 0.0000000 -0.1090564), wk = 0.0041152 k( 136) = ( 0.1211737 0.0000000 -0.1211737), wk = 0.0041152 k( 137) = ( 0.1332911 0.0000000 -0.1332911), wk = 0.0041152 k( 138) = ( 0.1454085 0.0000000 -0.1454085), wk = 0.0041152 k( 139) = ( 0.1575259 0.0000000 -0.1575259), wk = 0.0041152 k( 140) = ( 0.1696432 -0.0000000 -0.1696432), wk = 0.0041152 k( 141) = ( 0.1817606 0.0000000 -0.1817606), wk = 0.0041152 k( 142) = ( 0.1938780 0.0000000 -0.1938780), wk = 0.0041152 k( 143) = ( 0.2059954 0.0000000 -0.2059954), wk = 0.0041152 k( 144) = ( 0.2181127 0.0000000 -0.2181127), wk = 0.0041152 k( 145) = ( 0.2302301 -0.0000000 -0.2302301), wk = 0.0041152 k( 146) = ( 0.2423475 0.0000000 -0.2423475), wk = 0.0041152 k( 147) = ( 0.2544649 -0.0000000 -0.2544649), wk = 0.0041152 k( 148) = ( 0.2665822 0.0000000 -0.2665822), wk = 0.0041152 k( 149) = ( 0.2786996 0.0000000 -0.2786996), wk = 0.0041152 k( 150) = ( 0.2908170 0.0000000 -0.2908170), wk = 0.0041152 k( 151) = ( 0.3029344 0.0000000 -0.3029344), wk = 0.0041152 k( 152) = ( 0.3150517 0.0000000 -0.3150517), wk = 0.0041152 k( 153) = ( 0.3271691 -0.0000000 -0.3271691), wk = 0.0041152 k( 154) = ( 0.3392865 -0.0000000 -0.3392865), wk = 0.0041152 k( 155) = ( 0.3514039 0.0000000 -0.3514039), wk = 0.0041152 k( 156) = ( 0.3635212 0.0000000 -0.3635212), wk = 0.0041152 k( 157) = ( 0.3756386 0.0000000 -0.3756386), wk = 0.0041152 k( 158) = ( 0.3877560 0.0000000 -0.3877560), wk = 0.0041152 k( 159) = ( 0.3998733 0.0000000 -0.3998733), wk = 0.0041152 k( 160) = ( 0.4119907 0.0000000 -0.4119907), wk = 0.0041152 k( 161) = ( 0.4241081 0.0000000 -0.4241081), wk = 0.0041152 k( 162) = ( 0.4362255 0.0000000 -0.4362255), wk = 0.0041152 k( 163) = ( 0.4483428 0.0000000 -0.4483428), wk = 0.0041152 k( 164) = ( 0.4604602 0.0000000 -0.4604602), wk = 0.0041152 k( 165) = ( 0.4725776 0.0000000 -0.4725776), wk = 0.0041152 k( 166) = ( 0.4846950 0.0000000 -0.4846950), wk = 0.0041152 k( 167) = ( 0.4968123 0.0000000 -0.4968123), wk = 0.0041152 k( 168) = ( 0.5031877 0.4968123 0.0000000), wk = 0.0041152 k( 169) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0041152 k( 170) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0041152 k( 171) = ( 0.5001099 0.5001099 0.0170215), wk = 0.0041152 k( 172) = ( 0.5002198 0.5002198 0.0340431), wk = 0.0041152 k( 173) = ( 0.5003298 0.5003298 0.0510646), wk = 0.0041152 k( 174) = ( 0.5004397 0.5004397 0.0680862), wk = 0.0041152 k( 175) = ( 0.5005496 0.5005496 0.0851077), wk = 0.0041152 k( 176) = ( 0.5006595 0.5006595 0.1021292), wk = 0.0041152 k( 177) = ( 0.5007694 0.5007694 0.1191508), wk = 0.0041152 k( 178) = ( 0.5008794 0.5008794 0.1361723), wk = 0.0041152 k( 179) = ( 0.5009893 0.5009893 0.1531939), wk = 0.0041152 k( 180) = ( 0.5010992 0.5010992 0.1702154), wk = 0.0041152 k( 181) = ( 0.5012091 0.5012091 0.1872369), wk = 0.0041152 k( 182) = ( 0.5013190 0.5013190 0.2042585), wk = 0.0041152 k( 183) = ( 0.5014289 0.5014289 0.2212800), wk = 0.0041152 k( 184) = ( 0.5015389 0.5015389 0.2383016), wk = 0.0041152 k( 185) = ( 0.5016488 0.5016488 0.2553231), wk = 0.0041152 k( 186) = ( 0.5017587 0.5017587 0.2723446), wk = 0.0041152 k( 187) = ( 0.5018686 0.5018686 0.2893662), wk = 0.0041152 k( 188) = ( 0.5019786 0.5019785 0.3063877), wk = 0.0041152 k( 189) = ( 0.5020885 0.5020885 0.3234093), wk = 0.0041152 k( 190) = ( 0.5021984 0.5021984 0.3404308), wk = 0.0041152 k( 191) = ( 0.5023083 0.5023083 0.3574523), wk = 0.0041152 k( 192) = ( 0.5024182 0.5024182 0.3744739), wk = 0.0041152 k( 193) = ( 0.5025281 0.5025281 0.3914954), wk = 0.0041152 k( 194) = ( 0.5026381 0.5026381 0.4085170), wk = 0.0041152 k( 195) = ( 0.5027480 0.5027480 0.4255385), wk = 0.0041152 k( 196) = ( 0.5028579 0.5028579 0.4425600), wk = 0.0041152 k( 197) = ( 0.5029678 0.5029678 0.4595816), wk = 0.0041152 k( 198) = ( 0.5030777 0.5030777 0.4766031), wk = 0.0041152 k( 199) = ( 0.5031877 0.5031877 0.4936247), wk = 0.0041152 k( 200) = ( 0.5031877 0.5031877 0.4936247), wk = 0.0041152 k( 201) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041152 k( 202) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0041152 k( 203) = ( 0.5001555 0.0121174 0.0121174), wk = 0.0041152 k( 204) = ( 0.5003110 0.0242347 0.0242347), wk = 0.0041152 k( 205) = ( 0.5004665 0.0363521 0.0363521), wk = 0.0041152 k( 206) = ( 0.5006220 0.0484695 0.0484695), wk = 0.0041152 k( 207) = ( 0.5007775 0.0605869 0.0605869), wk = 0.0041152 k( 208) = ( 0.5009330 0.0727042 0.0727042), wk = 0.0041152 k( 209) = ( 0.5010885 0.0848216 0.0848216), wk = 0.0041152 k( 210) = ( 0.5012440 0.0969390 0.0969390), wk = 0.0041152 k( 211) = ( 0.5013995 0.1090564 0.1090564), wk = 0.0041152 k( 212) = ( 0.5015550 0.1211737 0.1211737), wk = 0.0041152 k( 213) = ( 0.5017105 0.1332911 0.1332911), wk = 0.0041152 k( 214) = ( 0.5018660 0.1454085 0.1454085), wk = 0.0041152 k( 215) = ( 0.5020214 0.1575259 0.1575259), wk = 0.0041152 k( 216) = ( 0.5021769 0.1696432 0.1696432), wk = 0.0041152 k( 217) = ( 0.5023324 0.1817606 0.1817606), wk = 0.0041152 k( 218) = ( 0.5024879 0.1938780 0.1938780), wk = 0.0041152 k( 219) = ( 0.5026434 0.2059954 0.2059954), wk = 0.0041152 k( 220) = ( 0.5027989 0.2181127 0.2181127), wk = 0.0041152 k( 221) = ( 0.5029544 0.2302301 0.2302301), wk = 0.0041152 k( 222) = ( 0.5031099 0.2423475 0.2423475), wk = 0.0041152 k( 223) = ( 0.5032654 0.2544648 0.2544649), wk = 0.0041152 k( 224) = ( 0.5034209 0.2665822 0.2665822), wk = 0.0041152 k( 225) = ( 0.5035764 0.2786996 0.2786996), wk = 0.0041152 k( 226) = ( 0.5037319 0.2908170 0.2908170), wk = 0.0041152 k( 227) = ( 0.5038874 0.3029344 0.3029344), wk = 0.0041152 k( 228) = ( 0.5040429 0.3150517 0.3150517), wk = 0.0041152 k( 229) = ( 0.5041984 0.3271691 0.3271691), wk = 0.0041152 k( 230) = ( 0.5043539 0.3392865 0.3392865), wk = 0.0041152 k( 231) = ( 0.5045094 0.3514038 0.3514039), wk = 0.0041152 k( 232) = ( 0.5046649 0.3635212 0.3635212), wk = 0.0041152 k( 233) = ( 0.5048204 0.3756386 0.3756386), wk = 0.0041152 k( 234) = ( 0.5049759 0.3877560 0.3877560), wk = 0.0041152 k( 235) = ( 0.5051314 0.3998733 0.3998733), wk = 0.0041152 k( 236) = ( 0.5052869 0.4119907 0.4119907), wk = 0.0041152 k( 237) = ( 0.5054424 0.4241081 0.4241081), wk = 0.0041152 k( 238) = ( 0.5055979 0.4362255 0.4362255), wk = 0.0041152 k( 239) = ( 0.5057533 0.4483428 0.4483428), wk = 0.0041152 k( 240) = ( 0.5059088 0.4604602 0.4604602), wk = 0.0041152 k( 241) = ( 0.5060643 0.4725776 0.4725776), wk = 0.0041152 k( 242) = ( 0.5062198 0.4846950 0.4846950), wk = 0.0041152 k( 243) = ( 0.5063753 0.4968123 0.4968123), wk = 0.0041152 Dense grid: 105275 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 418, 42) NL pseudopotentials 0.57 Mb ( 209, 178) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1645) G-vector shells 0.01 Mb ( 1401) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 418, 168) Each subspace H/S matrix 0.02 Mb ( 33, 33) Each matrix 0.23 Mb ( 178, 2, 42) The potential is recalculated from file : ./CsGeCl3.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 5.6 secs Computing kpt #: 2 total cpu time spent up to now is 8.0 secs Computing kpt #: 3 total cpu time spent up to now is 10.3 secs Computing kpt #: 4 total cpu time spent up to now is 12.7 secs Computing kpt #: 5 total cpu time spent up to now is 14.9 secs Computing kpt #: 6 total cpu time spent up to now is 17.2 secs Computing kpt #: 7 total cpu time spent up to now is 19.4 secs Computing kpt #: 8 total cpu time spent up to now is 21.6 secs Computing kpt #: 9 total cpu time spent up to now is 23.8 secs Computing kpt #: 10 total cpu time spent up to now is 26.0 secs Computing kpt #: 11 total cpu time spent up to now is 28.3 secs Computing kpt #: 12 total cpu time spent up to now is 30.7 secs Computing kpt #: 13 total cpu time spent up to now is 32.9 secs Computing kpt #: 14 total cpu time spent up to now is 34.8 secs Computing kpt #: 15 total cpu time spent up to now is 36.9 secs Computing kpt #: 16 total cpu time spent up to now is 38.7 secs Computing kpt #: 17 total cpu time spent up to now is 40.5 secs Computing kpt #: 18 total cpu time spent up to now is 42.4 secs Computing kpt #: 19 total cpu time spent up to now is 44.3 secs Computing kpt #: 20 total cpu time spent up to now is 46.1 secs Computing kpt #: 21 total cpu time spent up to now is 48.1 secs Computing kpt #: 22 total cpu time spent up to now is 50.2 secs Computing kpt #: 23 total cpu time spent up to now is 52.4 secs Computing kpt #: 24 total cpu time spent up to now is 54.5 secs Computing kpt #: 25 total cpu time spent up to now is 56.8 secs Computing kpt #: 26 total cpu time spent up to now is 59.0 secs Computing kpt #: 27 total cpu time spent up to now is 61.5 secs Computing kpt #: 28 total cpu time spent up to now is 63.9 secs Computing kpt #: 29 total cpu time spent up to now is 66.3 secs Computing kpt #: 30 total cpu time spent up to now is 68.8 secs Computing kpt #: 31 total cpu time spent up to now is 71.7 secs Computing kpt #: 32 total cpu time spent up to now is 74.1 secs Computing kpt #: 33 total cpu time spent up to now is 76.7 secs Computing kpt #: 34 total cpu time spent up to now is 79.2 secs Computing kpt #: 35 total cpu time spent up to now is 81.8 secs Computing kpt #: 36 total cpu time spent up to now is 84.5 secs Computing kpt #: 37 total cpu time spent up to now is 87.3 secs Computing kpt #: 38 total cpu time spent up to now is 90.3 secs Computing kpt #: 39 total cpu time spent up to now is 92.8 secs Computing kpt #: 40 total cpu time spent up to now is 95.1 secs Computing kpt #: 41 total cpu time spent up to now is 97.4 secs Computing kpt #: 42 total cpu time spent up to now is 99.5 secs Computing kpt #: 43 total cpu time spent up to now is 101.4 secs Computing kpt #: 44 total cpu time spent up to now is 103.3 secs Computing kpt #: 45 total cpu time spent up to now is 105.1 secs Computing kpt #: 46 total cpu time spent up to now is 107.0 secs Computing kpt #: 47 total cpu time spent up to now is 108.8 secs Computing kpt #: 48 total cpu time spent up to now is 110.6 secs Computing kpt #: 49 total cpu time spent up to now is 112.3 secs Computing kpt #: 50 total cpu time spent up to now is 114.1 secs Computing kpt #: 51 total cpu time spent up to now is 116.0 secs Computing kpt #: 52 total cpu time spent up to now is 117.8 secs Computing kpt #: 53 total cpu time spent up to now is 119.5 secs Computing kpt #: 54 total cpu time spent up to now is 121.3 secs Computing kpt #: 55 total cpu time spent up to now is 123.2 secs Computing kpt #: 56 total cpu time spent up to now is 125.1 secs Computing kpt #: 57 total cpu time spent up to now is 127.2 secs Computing kpt #: 58 total cpu time spent up to now is 129.4 secs Computing kpt #: 59 total cpu time spent up to now is 131.6 secs Computing kpt #: 60 total cpu time spent up to now is 133.9 secs Computing kpt #: 61 total cpu time spent up to now is 136.2 secs Computing kpt #: 62 total cpu time spent up to now is 138.5 secs Computing kpt #: 63 total cpu time spent up to now is 140.8 secs Computing kpt #: 64 total cpu time spent up to now is 143.1 secs Computing kpt #: 65 total cpu time spent up to now is 145.6 secs Computing kpt #: 66 total cpu time spent up to now is 148.0 secs Computing kpt #: 67 total cpu time spent up to now is 150.3 secs Computing kpt #: 68 total cpu time spent up to now is 152.5 secs Computing kpt #: 69 total cpu time spent up to now is 154.7 secs Computing kpt #: 70 total cpu time spent up to now is 156.9 secs Computing kpt #: 71 total cpu time spent up to now is 159.1 secs Computing kpt #: 72 total cpu time spent up to now is 161.2 secs Computing kpt #: 73 total cpu time spent up to now is 163.3 secs Computing kpt #: 74 total cpu time spent up to now is 165.5 secs Computing kpt #: 75 total cpu time spent up to now is 167.7 secs Computing kpt #: 76 total cpu time spent up to now is 169.8 secs Computing kpt #: 77 total cpu time spent up to now is 171.7 secs Computing kpt #: 78 total cpu time spent up to now is 173.6 secs Computing kpt #: 79 total cpu time spent up to now is 175.4 secs Computing kpt #: 80 total cpu time spent up to now is 177.3 secs Computing kpt #: 81 total cpu time spent up to now is 179.2 secs Computing kpt #: 82 total cpu time spent up to now is 181.0 secs Computing kpt #: 83 total cpu time spent up to now is 182.7 secs Computing kpt #: 84 total cpu time spent up to now is 184.4 secs Computing kpt #: 85 total cpu time spent up to now is 186.0 secs Computing kpt #: 86 total cpu time spent up to now is 187.7 secs Computing kpt #: 87 total cpu time spent up to now is 189.2 secs Computing kpt #: 88 total cpu time spent up to now is 190.7 secs Computing kpt #: 89 total cpu time spent up to now is 192.2 secs Computing kpt #: 90 total cpu time spent up to now is 193.7 secs Computing kpt #: 91 total cpu time spent up to now is 195.2 secs Computing kpt #: 92 total cpu time spent up to now is 196.7 secs Computing kpt #: 93 total cpu time spent up to now is 198.2 secs Computing kpt #: 94 total cpu time spent up to now is 199.7 secs Computing kpt #: 95 total cpu time spent up to now is 201.2 secs Computing kpt #: 96 total cpu time spent up to now is 202.7 secs Computing kpt #: 97 total cpu time spent up to now is 204.3 secs Computing kpt #: 98 total cpu time spent up to now is 205.8 secs Computing kpt #: 99 total cpu time spent up to now is 207.5 secs Computing kpt #: 100 total cpu time spent up to now is 209.1 secs Computing kpt #: 101 total cpu time spent up to now is 210.7 secs Computing kpt #: 102 total cpu time spent up to now is 212.4 secs Computing kpt #: 103 total cpu time spent up to now is 214.3 secs Computing kpt #: 104 total cpu time spent up to now is 216.3 secs Computing kpt #: 105 total cpu time spent up to now is 218.6 secs Computing kpt #: 106 total cpu time spent up to now is 221.0 secs Computing kpt #: 107 total cpu time spent up to now is 223.3 secs Computing kpt #: 108 total cpu time spent up to now is 225.6 secs Computing kpt #: 109 total cpu time spent up to now is 227.8 secs Computing kpt #: 110 total cpu time spent up to now is 230.1 secs Computing kpt #: 111 total cpu time spent up to now is 232.5 secs Computing kpt #: 112 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 235.7 secs Computing kpt #: 113 total cpu time spent up to now is 238.9 secs Computing kpt #: 114 total cpu time spent up to now is 241.8 secs Computing kpt #: 115 total cpu time spent up to now is 244.5 secs Computing kpt #: 116 total cpu time spent up to now is 247.0 secs Computing kpt #: 117 total cpu time spent up to now is 249.3 secs Computing kpt #: 118 total cpu time spent up to now is 251.5 secs Computing kpt #: 119 total cpu time spent up to now is 253.7 secs Computing kpt #: 120 total cpu time spent up to now is 256.0 secs Computing kpt #: 121 total cpu time spent up to now is 258.2 secs Computing kpt #: 122 total cpu time spent up to now is 260.4 secs Computing kpt #: 123 total cpu time spent up to now is 262.6 secs Computing kpt #: 124 total cpu time spent up to now is 264.8 secs Computing kpt #: 125 total cpu time spent up to now is 267.0 secs Computing kpt #: 126 total cpu time spent up to now is 269.2 secs Computing kpt #: 127 total cpu time spent up to now is 271.5 secs Computing kpt #: 128 total cpu time spent up to now is 273.8 secs Computing kpt #: 129 total cpu time spent up to now is 275.9 secs Computing kpt #: 130 total cpu time spent up to now is 278.2 secs Computing kpt #: 131 total cpu time spent up to now is 280.2 secs Computing kpt #: 132 total cpu time spent up to now is 282.3 secs Computing kpt #: 133 total cpu time spent up to now is 284.2 secs Computing kpt #: 134 total cpu time spent up to now is 286.4 secs Computing kpt #: 135 total cpu time spent up to now is 288.7 secs Computing kpt #: 136 total cpu time spent up to now is 290.9 secs Computing kpt #: 137 total cpu time spent up to now is 293.1 secs Computing kpt #: 138 total cpu time spent up to now is 295.4 secs Computing kpt #: 139 total cpu time spent up to now is 297.8 secs Computing kpt #: 140 total cpu time spent up to now is 300.4 secs Computing kpt #: 141 total cpu time spent up to now is 302.7 secs Computing kpt #: 142 total cpu time spent up to now is 304.7 secs Computing kpt #: 143 total cpu time spent up to now is 306.7 secs Computing kpt #: 144 total cpu time spent up to now is 308.8 secs Computing kpt #: 145 total cpu time spent up to now is 310.9 secs Computing kpt #: 146 total cpu time spent up to now is 313.2 secs Computing kpt #: 147 total cpu time spent up to now is 315.5 secs Computing kpt #: 148 total cpu time spent up to now is 318.0 secs Computing kpt #: 149 total cpu time spent up to now is 321.0 secs Computing kpt #: 150 total cpu time spent up to now is 323.6 secs Computing kpt #: 151 total cpu time spent up to now is 326.0 secs Computing kpt #: 152 total cpu time spent up to now is 328.3 secs Computing kpt #: 153 total cpu time spent up to now is 330.6 secs Computing kpt #: 154 total cpu time spent up to now is 332.8 secs Computing kpt #: 155 total cpu time spent up to now is 334.9 secs Computing kpt #: 156 total cpu time spent up to now is 336.8 secs Computing kpt #: 157 total cpu time spent up to now is 338.8 secs Computing kpt #: 158 total cpu time spent up to now is 340.7 secs Computing kpt #: 159 total cpu time spent up to now is 342.7 secs Computing kpt #: 160 total cpu time spent up to now is 344.6 secs Computing kpt #: 161 total cpu time spent up to now is 346.4 secs Computing kpt #: 162 total cpu time spent up to now is 348.3 secs Computing kpt #: 163 total cpu time spent up to now is 350.2 secs Computing kpt #: 164 total cpu time spent up to now is 352.1 secs Computing kpt #: 165 total cpu time spent up to now is 354.0 secs Computing kpt #: 166 total cpu time spent up to now is 355.8 secs Computing kpt #: 167 total cpu time spent up to now is 357.7 secs Computing kpt #: 168 total cpu time spent up to now is 359.5 secs Computing kpt #: 169 total cpu time spent up to now is 361.4 secs Computing kpt #: 170 total cpu time spent up to now is 363.2 secs Computing kpt #: 171 total cpu time spent up to now is 365.1 secs Computing kpt #: 172 total cpu time spent up to now is 366.9 secs Computing kpt #: 173 total cpu time spent up to now is 368.8 secs Computing kpt #: 174 total cpu time spent up to now is 370.7 secs Computing kpt #: 175 total cpu time spent up to now is 372.7 secs Computing kpt #: 176 total cpu time spent up to now is 374.6 secs Computing kpt #: 177 total cpu time spent up to now is 376.5 secs Computing kpt #: 178 total cpu time spent up to now is 378.5 secs Computing kpt #: 179 total cpu time spent up to now is 380.4 secs Computing kpt #: 180 total cpu time spent up to now is 382.4 secs Computing kpt #: 181 total cpu time spent up to now is 384.3 secs Computing kpt #: 182 total cpu time spent up to now is 386.1 secs Computing kpt #: 183 total cpu time spent up to now is 388.0 secs Computing kpt #: 184 total cpu time spent up to now is 389.9 secs Computing kpt #: 185 total cpu time spent up to now is 391.7 secs Computing kpt #: 186 total cpu time spent up to now is 393.6 secs Computing kpt #: 187 total cpu time spent up to now is 395.5 secs Computing kpt #: 188 total cpu time spent up to now is 397.5 secs Computing kpt #: 189 total cpu time spent up to now is 399.5 secs Computing kpt #: 190 total cpu time spent up to now is 401.6 secs Computing kpt #: 191 total cpu time spent up to now is 403.7 secs Computing kpt #: 192 total cpu time spent up to now is 405.6 secs Computing kpt #: 193 total cpu time spent up to now is 407.5 secs Computing kpt #: 194 total cpu time spent up to now is 409.4 secs Computing kpt #: 195 total cpu time spent up to now is 411.5 secs Computing kpt #: 196 total cpu time spent up to now is 413.6 secs Computing kpt #: 197 total cpu time spent up to now is 415.8 secs Computing kpt #: 198 total cpu time spent up to now is 417.9 secs Computing kpt #: 199 total cpu time spent up to now is 420.1 secs Computing kpt #: 200 total cpu time spent up to now is 422.2 secs Computing kpt #: 201 total cpu time spent up to now is 424.3 secs Computing kpt #: 202 total cpu time spent up to now is 426.5 secs Computing kpt #: 203 total cpu time spent up to now is 429.1 secs Computing kpt #: 204 total cpu time spent up to now is 431.9 secs Computing kpt #: 205 total cpu time spent up to now is 434.5 secs Computing kpt #: 206 total cpu time spent up to now is 437.1 secs Computing kpt #: 207 total cpu time spent up to now is 439.5 secs Computing kpt #: 208 total cpu time spent up to now is 442.2 secs Computing kpt #: 209 total cpu time spent up to now is 444.7 secs Computing kpt #: 210 total cpu time spent up to now is 447.1 secs Computing kpt #: 211 total cpu time spent up to now is 449.4 secs Computing kpt #: 212 total cpu time spent up to now is 451.8 secs Computing kpt #: 213 total cpu time spent up to now is 453.7 secs Computing kpt #: 214 total cpu time spent up to now is 455.5 secs Computing kpt #: 215 total cpu time spent up to now is 457.1 secs Computing kpt #: 216 total cpu time spent up to now is 458.8 secs Computing kpt #: 217 total cpu time spent up to now is 460.5 secs Computing kpt #: 218 total cpu time spent up to now is 462.1 secs Computing kpt #: 219 total cpu time spent up to now is 463.8 secs Computing kpt #: 220 total cpu time spent up to now is 465.4 secs Computing kpt #: 221 total cpu time spent up to now is 467.1 secs Computing kpt #: 222 total cpu time spent up to now is 468.8 secs Computing kpt #: 223 total cpu time spent up to now is 470.5 secs Computing kpt #: 224 total cpu time spent up to now is 472.1 secs Computing kpt #: 225 total cpu time spent up to now is 473.8 secs Computing kpt #: 226 total cpu time spent up to now is 475.5 secs Computing kpt #: 227 total cpu time spent up to now is 477.3 secs Computing kpt #: 228 total cpu time spent up to now is 479.0 secs Computing kpt #: 229 total cpu time spent up to now is 480.8 secs Computing kpt #: 230 total cpu time spent up to now is 482.6 secs Computing kpt #: 231 total cpu time spent up to now is 484.5 secs Computing kpt #: 232 total cpu time spent up to now is 486.4 secs Computing kpt #: 233 total cpu time spent up to now is 488.4 secs Computing kpt #: 234 total cpu time spent up to now is 490.3 secs Computing kpt #: 235 total cpu time spent up to now is 492.5 secs Computing kpt #: 236 total cpu time spent up to now is 494.4 secs Computing kpt #: 237 total cpu time spent up to now is 496.4 secs Computing kpt #: 238 total cpu time spent up to now is 498.6 secs Computing kpt #: 239 total cpu time spent up to now is 500.8 secs Computing kpt #: 240 total cpu time spent up to now is 503.0 secs Computing kpt #: 241 total cpu time spent up to now is 504.9 secs Computing kpt #: 242 total cpu time spent up to now is 507.0 secs Computing kpt #: 243 total cpu time spent up to now is 509.1 secs ethr = 2.94E-11, avg # of iterations = 60.7 total cpu time spent up to now is 509.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 13199 PWs) bands (ev): -16.4281 -16.4281 -12.3429 -12.3429 -11.3608 -11.3608 -11.3587 -11.3587 -5.1772 -5.1772 -3.8325 -3.8325 -3.7549 -3.7549 -3.6564 -3.6564 -1.5342 -1.5342 -1.5022 -1.5022 -0.4742 -0.4742 0.5937 0.5937 0.6150 0.6150 0.9378 0.9378 1.0031 1.0031 1.1019 1.1019 1.4988 1.4988 7.2880 7.2880 7.7740 7.7740 7.7772 7.7772 8.6579 8.6579 k = 0.0172-0.0001-0.0001 ( 13191 PWs) bands (ev): -16.4281 -16.4281 -12.3426 -12.3426 -11.3612 -11.3609 -11.3590 -11.3587 -5.1778 -5.1764 -3.8344 -3.8318 -3.7548 -3.7547 -3.6577 -3.6573 -1.5352 -1.5318 -1.5019 -1.5010 -0.4740 -0.4714 0.5925 0.5935 0.6138 0.6149 0.9358 0.9399 0.9989 1.0056 1.1007 1.1009 1.4960 1.5055 7.2907 7.2909 7.7759 7.7763 7.7790 7.7797 8.6528 8.6610 k = 0.0345-0.0002-0.0002 ( 13187 PWs) bands (ev): -16.4280 -16.4280 -12.3419 -12.3419 -11.3619 -11.3614 -11.3594 -11.3589 -5.1783 -5.1756 -3.8374 -3.8323 -3.7543 -3.7542 -3.6612 -3.6603 -1.5347 -1.5284 -1.5001 -1.4984 -0.4709 -0.4657 0.5898 0.5917 0.6116 0.6137 0.9339 0.9420 0.9931 1.0065 1.0972 1.0982 1.4975 1.5160 7.2991 7.2996 7.7818 7.7827 7.7853 7.7865 8.6472 8.6615 k = 0.0517-0.0003-0.0003 ( 13185 PWs) bands (ev): -16.4279 -16.4279 -12.3407 -12.3407 -11.3633 -11.3628 -11.3596 -11.3591 -5.1786 -5.1747 -3.8417 -3.8341 -3.7535 -3.7533 -3.6665 -3.6652 -1.5329 -1.5247 -1.4965 -1.4938 -0.4648 -0.4571 0.5853 0.5881 0.6088 0.6114 0.9319 0.9442 0.9859 1.0058 1.0916 1.0942 1.5031 1.5297 7.3131 7.3139 7.7912 7.7927 7.7965 7.7980 8.6426 8.6609 k = 0.0690-0.0004-0.0004 ( 13174 PWs) bands (ev): -16.4278 -16.4278 -12.3391 -12.3390 -11.3654 -11.3649 -11.3596 -11.3592 -5.1789 -5.1737 -3.8475 -3.8376 -3.7525 -3.7521 -3.6733 -3.6716 -1.5303 -1.5214 -1.4911 -1.4865 -0.4560 -0.4459 0.5790 0.5828 0.6053 0.6087 0.9297 0.9463 0.9775 1.0032 1.0843 1.0895 1.5126 1.5462 7.3326 7.3335 7.8041 7.8064 7.8126 7.8144 8.6399 8.6606 k = 0.0862-0.0006-0.0006 ( 13172 PWs) bands (ev): -16.4276 -16.4276 -12.3370 -12.3368 -11.3682 -11.3677 -11.3595 -11.3592 -5.1790 -5.1726 -3.8549 -3.8430 -3.7511 -3.7507 -3.6810 -3.6789 -1.5274 -1.5188 -1.4838 -1.4767 -0.4445 -0.4323 0.5707 0.5759 0.6011 0.6060 0.9268 0.9480 0.9685 0.9986 1.0761 1.0846 1.5257 1.5651 7.3572 7.3584 7.8206 7.8236 7.8336 7.8356 8.6393 8.6616 k = 0.1034-0.0007-0.0007 ( 13181 PWs) bands (ev): -16.4274 -16.4274 -12.3344 -12.3342 -11.3715 -11.3711 -11.3594 -11.3591 -5.1790 -5.1715 -3.8644 -3.8507 -3.7495 -3.7490 -3.6891 -3.6863 -1.5245 -1.5167 -1.4747 -1.4646 -0.4307 -0.4165 0.5606 0.5672 0.5965 0.6033 0.9226 0.9494 0.9599 0.9919 1.0679 1.0796 1.5421 1.5860 7.3868 7.3883 7.8407 7.8442 7.8595 7.8617 8.6411 8.6644 k = 0.1207-0.0008-0.0008 ( 13173 PWs) bands (ev): -16.4272 -16.4272 -12.3314 -12.3312 -11.3755 -11.3750 -11.3593 -11.3591 -5.1788 -5.1704 -3.8760 -3.8610 -3.7477 -3.7471 -3.6968 -3.6933 -1.5217 -1.5149 -1.4638 -1.4510 -0.4148 -0.3988 0.5492 0.5570 0.5916 0.6007 0.9162 0.9497 0.9530 0.9832 1.0602 1.0747 1.5613 1.6088 7.4209 7.4226 7.8642 7.8683 7.8905 7.8927 8.6449 8.6691 k = 0.1379-0.0009-0.0009 ( 13172 PWs) bands (ev): -16.4270 -16.4270 -12.3281 -12.3278 -11.3799 -11.3794 -11.3592 -11.3590 -5.1786 -5.1692 -3.8899 -3.8741 -3.7457 -3.7450 -3.7038 -3.6993 -1.5191 -1.5133 -1.4515 -1.4364 -0.3971 -0.3798 0.5366 0.5455 0.5866 0.5981 0.9075 0.9467 0.9501 0.9732 1.0536 1.0699 1.5833 1.6334 7.4592 7.4611 7.8911 7.8955 7.9265 7.9287 8.6505 8.6756 k = 0.1552-0.0010-0.0010 ( 13184 PWs) bands (ev): -16.4267 -16.4267 -12.3243 -12.3241 -11.3848 -11.3843 -11.3590 -11.3588 -5.1782 -5.1680 -3.9061 -3.8898 -3.7435 -3.7427 -3.7096 -3.7040 -1.5166 -1.5117 -1.4382 -1.4212 -0.3782 -0.3598 0.5231 0.5329 0.5816 0.5955 0.8971 0.9431 0.9465 0.9640 1.0478 1.0652 1.6077 1.6595 7.5009 7.5030 7.9211 7.9259 7.9678 7.9699 8.6569 8.6832 k = 0.1724-0.0011-0.0011 ( 13181 PWs) bands (ev): -16.4264 -16.4264 -12.3203 -12.3200 -11.3902 -11.3896 -11.3589 -11.3587 -5.1777 -5.1668 -3.9243 -3.9080 -3.7413 -3.7404 -3.7141 -3.7073 -1.5143 -1.5100 -1.4243 -1.4058 -0.3584 -0.3393 0.5091 0.5195 0.5767 0.5929 0.8860 0.9376 0.9406 0.9586 1.0429 1.0606 1.6345 1.6874 7.5455 7.5477 7.9541 7.9592 8.0145 8.0161 8.6615 8.6893 k = 0.1897-0.0012-0.0012 ( 13189 PWs) bands (ev): -16.4261 -16.4261 -12.3159 -12.3156 -11.3959 -11.3953 -11.3587 -11.3585 -5.1771 -5.1656 -3.9443 -3.9281 -3.7390 -3.7380 -3.7173 -3.7093 -1.5121 -1.5084 -1.4099 -1.3905 -0.3384 -0.3189 0.4945 0.5054 0.5721 0.5904 0.8749 0.9253 0.9383 0.9561 1.0386 1.0561 1.6636 1.7169 7.5921 7.5942 7.9898 7.9951 8.0665 8.0675 8.6546 8.6836 k = 0.2069-0.0013-0.0013 ( 13176 PWs) bands (ev): -16.4258 -16.4258 -12.3113 -12.3110 -11.4019 -11.4013 -11.3585 -11.3584 -5.1765 -5.1645 -3.9654 -3.9497 -3.7366 -3.7356 -3.7193 -3.7102 -1.5099 -1.5067 -1.3955 -1.3756 -0.3185 -0.2991 0.4798 0.4910 0.5677 0.5880 0.8644 0.9121 0.9363 0.9542 1.0347 1.0515 1.6951 1.7482 7.6394 7.6415 8.0280 8.0335 8.1235 8.1238 8.6055 8.6284 k = 0.2241-0.0014-0.0014 ( 13178 PWs) bands (ev): -16.4254 -16.4254 -12.3065 -12.3062 -11.4081 -11.4075 -11.3583 -11.3582 -5.1757 -5.1635 -3.9874 -3.9723 -3.7343 -3.7332 -3.7201 -3.7102 -1.5078 -1.5051 -1.3812 -1.3612 -0.2994 -0.2804 0.4650 0.4764 0.5638 0.5858 0.8548 0.8992 0.9343 0.9522 1.0309 1.0470 1.7288 1.7813 7.6859 7.6879 8.0683 8.0739 8.1827 8.1857 8.5057 8.5217 k = 0.2414-0.0016-0.0015 ( 13186 PWs) bands (ev): -16.4251 -16.4251 -12.3016 -12.3012 -11.4146 -11.4139 -11.3581 -11.3580 -5.1749 -5.1625 -4.0098 -3.9953 -3.7320 -3.7308 -3.7199 -3.7096 -1.5058 -1.5034 -1.3673 -1.3474 -0.2813 -0.2631 0.4504 0.4618 0.5605 0.5837 0.8463 0.8869 0.9325 0.9501 1.0273 1.0425 1.7649 1.8162 7.7288 7.7306 8.1102 8.1159 8.2361 8.2471 8.3998 8.4073 k = 0.2586-0.0017-0.0017 ( 13190 PWs) bands (ev): -16.4247 -16.4247 -12.2965 -12.2962 -11.4211 -11.4205 -11.3579 -11.3578 -5.1740 -5.1616 -4.0322 -4.0184 -3.7298 -3.7284 -3.7190 -3.7086 -1.5038 -1.5017 -1.3538 -1.3344 -0.2648 -0.2477 0.4361 0.4473 0.5577 0.5817 0.8390 0.8758 0.9306 0.9479 1.0238 1.0379 1.8031 1.8528 7.7625 7.7645 8.1522 8.1586 8.2231 8.2483 8.3621 8.3718 k = 0.2759-0.0018-0.0018 ( 13191 PWs) bands (ev): -16.4244 -16.4244 -12.2914 -12.2911 -11.4277 -11.4270 -11.3577 -11.3577 -5.1731 -5.1608 -4.0542 -4.0412 -3.7277 -3.7259 -3.7175 -3.7072 -1.5018 -1.5001 -1.3409 -1.3222 -0.2501 -0.2343 0.4222 0.4332 0.5554 0.5797 0.8329 0.8658 0.9288 0.9455 1.0203 1.0333 1.8433 1.8910 7.7748 7.7782 8.1387 8.1599 8.2020 8.2084 8.4272 8.4323 k = 0.2931-0.0019-0.0019 ( 13179 PWs) bands (ev): -16.4241 -16.4241 -12.2863 -12.2860 -11.4342 -11.4336 -11.3576 -11.3575 -5.1721 -5.1601 -4.0756 -4.0634 -3.7255 -3.7234 -3.7157 -3.7057 -1.5000 -1.4985 -1.3287 -1.3110 -0.2373 -0.2231 0.4088 0.4195 0.5537 0.5778 0.8281 0.8572 0.9271 0.9430 1.0168 1.0287 1.8852 1.9306 7.7455 7.7523 8.0912 8.1061 8.2458 8.2509 8.5092 8.5116 k = 0.3103-0.0020-0.0020 ( 13179 PWs) bands (ev): -16.4237 -16.4237 -12.2813 -12.2809 -11.4406 -11.4400 -11.3574 -11.3573 -5.1711 -5.1595 -4.0960 -4.0847 -3.7232 -3.7208 -3.7137 -3.7041 -1.4982 -1.4969 -1.3172 -1.3006 -0.2266 -0.2141 0.3962 0.4065 0.5525 0.5759 0.8243 0.8498 0.9255 0.9405 1.0134 1.0242 1.9285 1.9712 7.6705 7.6807 8.0877 8.0971 8.2908 8.2955 8.5961 8.5979 k = 0.3276-0.0021-0.0021 ( 13165 PWs) bands (ev): -16.4234 -16.4234 -12.2764 -12.2761 -11.4468 -11.4462 -11.3572 -11.3571 -5.1701 -5.1591 -4.1152 -4.1048 -3.7209 -3.7183 -3.7117 -3.7026 -1.4966 -1.4955 -1.3066 -1.2912 -0.2178 -0.2070 0.3843 0.3941 0.5518 0.5740 0.8215 0.8437 0.9240 0.9380 1.0100 1.0198 1.9725 2.0123 7.5711 7.5827 8.1112 8.1172 8.3354 8.3397 8.6845 8.6884 k = 0.3448-0.0022-0.0022 ( 13168 PWs) bands (ev): -16.4231 -16.4231 -12.2717 -12.2714 -11.4527 -11.4521 -11.3570 -11.3570 -5.1691 -5.1587 -4.1330 -4.1236 -3.7185 -3.7159 -3.7097 -3.7012 -1.4950 -1.4941 -1.2967 -1.2827 -0.2109 -0.2018 0.3734 0.3825 0.5513 0.5720 0.8197 0.8386 0.9227 0.9356 1.0067 1.0155 2.0168 2.0533 7.4651 7.4768 8.1454 8.1496 8.3789 8.3828 8.7722 8.7793 k = 0.3621-0.0023-0.0023 ( 13159 PWs) bands (ev): -16.4228 -16.4228 -12.2673 -12.2670 -11.4582 -11.4577 -11.3569 -11.3568 -5.1681 -5.1585 -4.1493 -4.1408 -3.7161 -3.7135 -3.7079 -3.7000 -1.4936 -1.4928 -1.2877 -1.2752 -0.2056 -0.1982 0.3634 0.3718 0.5511 0.5700 0.8185 0.8346 0.9216 0.9334 1.0035 1.0113 2.0604 2.0934 7.3610 7.3722 8.1828 8.1858 8.4205 8.4239 8.8547 8.8661 k = 0.3793-0.0024-0.0024 ( 13157 PWs) bands (ev): -16.4226 -16.4226 -12.2632 -12.2630 -11.4633 -11.4629 -11.3567 -11.3567 -5.1671 -5.1584 -4.1639 -4.1564 -3.7137 -3.7113 -3.7062 -3.6990 -1.4923 -1.4917 -1.2797 -1.2686 -0.2018 -0.1959 0.3545 0.3621 0.5511 0.5680 0.8179 0.8313 0.9208 0.9312 1.0006 1.0074 2.1024 2.1319 7.2630 7.2734 8.2199 8.2221 8.4596 8.4626 8.9265 8.9423 k = 0.3966-0.0026-0.0025 ( 13144 PWs) bands (ev): -16.4224 -16.4224 -12.2595 -12.2593 -11.4679 -11.4675 -11.3566 -11.3566 -5.1661 -5.1585 -4.1767 -4.1702 -3.7113 -3.7092 -3.7047 -3.6983 -1.4912 -1.4907 -1.2725 -1.2630 -0.1991 -0.1946 0.3468 0.3534 0.5513 0.5659 0.8177 0.8288 0.9201 0.9293 0.9980 1.0038 2.1420 2.1676 7.1740 7.1833 8.2548 8.2564 8.4954 8.4979 8.9848 9.0030 k = 0.4138-0.0027-0.0027 ( 13153 PWs) bands (ev): -16.4222 -16.4222 -12.2563 -12.2561 -11.4719 -11.4716 -11.3565 -11.3565 -5.1651 -5.1586 -4.1876 -4.1822 -3.7090 -3.7074 -3.7035 -3.6978 -1.4902 -1.4898 -1.2663 -1.2584 -0.1973 -0.1939 0.3402 0.3459 0.5516 0.5639 0.8179 0.8267 0.9198 0.9275 0.9957 1.0006 2.1781 2.1997 7.0958 7.1038 8.2863 8.2873 8.5273 8.5294 9.0323 9.0504 k = 0.4310-0.0028-0.0028 ( 13158 PWs) bands (ev): -16.4220 -16.4220 -12.2536 -12.2534 -11.4753 -11.4750 -11.3564 -11.3564 -5.1642 -5.1589 -4.1965 -4.1922 -3.7069 -3.7057 -3.7026 -3.6976 -1.4894 -1.4891 -1.2611 -1.2547 -0.1963 -0.1938 0.3349 0.3395 0.5521 0.5620 0.8183 0.8251 0.9196 0.9259 0.9938 0.9977 2.2097 2.2272 7.0298 7.0365 8.3132 8.3140 8.5545 8.5561 9.0726 9.0891 k = 0.4483-0.0029-0.0029 ( 13165 PWs) bands (ev): -16.4219 -16.4219 -12.2514 -12.2513 -11.4780 -11.4777 -11.3563 -11.3563 -5.1633 -5.1593 -4.2034 -4.2001 -3.7050 -3.7042 -3.7019 -3.6977 -1.4888 -1.4885 -1.2568 -1.2520 -0.1956 -0.1940 0.3309 0.3344 0.5528 0.5602 0.8188 0.8238 0.9197 0.9244 0.9923 0.9953 2.2360 2.2492 6.9774 6.9825 8.3350 8.3355 8.5764 8.5777 9.1072 9.1212 k = 0.4655-0.0030-0.0030 ( 13160 PWs) bands (ev): -16.4218 -16.4218 -12.2498 -12.2497 -11.4799 -11.4797 -11.3563 -11.3563 -5.1625 -5.1598 -4.2082 -4.2060 -3.7036 -3.7029 -3.7014 -3.6981 -1.4883 -1.4881 -1.2535 -1.2503 -0.1953 -0.1943 0.3281 0.3305 0.5536 0.5585 0.8194 0.8227 0.9200 0.9232 0.9914 0.9934 2.2560 2.2649 6.9395 6.9429 8.3510 8.3513 8.5926 8.5934 9.1356 9.1461 k = 0.4828-0.0031-0.0031 ( 13158 PWs) bands (ev): -16.4217 -16.4217 -12.2489 -12.2488 -11.4810 -11.4810 -11.3563 -11.3563 -5.1617 -5.1603 -4.2108 -4.2097 -3.7026 -3.7021 -3.7008 -3.6988 -1.4880 -1.4879 -1.2512 -1.2496 -0.1950 -0.1946 0.3267 0.3279 0.5545 0.5570 0.8201 0.8217 0.9205 0.9221 0.9911 0.9920 2.2692 2.2736 6.9168 6.9185 8.3608 8.3609 8.6026 8.6029 9.1558 9.1616 k = 0.5000-0.0032-0.0032 ( 13140 PWs) bands (ev): -16.4217 -16.4217 -12.2485 -12.2485 -11.4814 -11.4814 -11.3562 -11.3562 -5.1610 -5.1610 -4.2114 -4.2114 -3.7021 -3.7021 -3.6998 -3.6998 -1.4878 -1.4878 -1.2499 -1.2499 -0.1948 -0.1948 0.3267 0.3267 0.5557 0.5557 0.8209 0.8209 0.9212 0.9212 0.9913 0.9913 2.2751 2.2751 6.9098 6.9098 8.3641 8.3641 8.6060 8.6060 9.1651 9.1651 k = 0.5000-0.0032-0.0032 ( 13140 PWs) bands (ev): -16.4217 -16.4217 -12.2485 -12.2485 -11.4814 -11.4814 -11.3562 -11.3562 -5.1610 -5.1610 -4.2114 -4.2114 -3.7021 -3.7021 -3.6998 -3.6998 -1.4878 -1.4878 -1.2499 -1.2499 -0.1948 -0.1948 0.3267 0.3267 0.5557 0.5557 0.8209 0.8209 0.9212 0.9212 0.9913 0.9913 2.2751 2.2751 6.9098 6.9098 8.3641 8.3641 8.6060 8.6060 9.1651 9.1651 k = 0.5000 0.0088-0.0153 ( 13154 PWs) bands (ev): -16.4217 -16.4217 -12.2483 -12.2482 -11.4814 -11.4814 -11.3565 -11.3564 -5.1611 -5.1609 -4.2137 -4.2123 -3.7036 -3.7011 -3.7001 -3.6993 -1.4879 -1.4877 -1.2471 -1.2466 -0.1949 -0.1943 0.3218 0.3280 0.5531 0.5573 0.8188 0.8254 0.9195 0.9229 0.9904 0.9922 2.2747 2.2789 6.9080 6.9089 8.3661 8.3670 8.6067 8.6087 9.1621 9.1650 k = 0.5000 0.0209-0.0274 ( 13156 PWs) bands (ev): -16.4217 -16.4217 -12.2475 -12.2474 -11.4816 -11.4815 -11.3573 -11.3571 -5.1614 -5.1610 -4.2193 -4.2165 -3.7052 -3.7018 -3.6998 -3.6986 -1.4877 -1.4874 -1.2381 -1.2372 -0.1947 -0.1935 0.3138 0.3258 0.5494 0.5579 0.8192 0.8322 0.9176 0.9243 0.9899 0.9934 2.2776 2.2860 6.9037 6.9055 8.3727 8.3745 8.6106 8.6147 9.1554 9.1608 k = 0.5000 0.0329-0.0396 ( 13160 PWs) bands (ev): -16.4216 -16.4216 -12.2462 -12.2460 -11.4817 -11.4816 -11.3586 -11.3583 -5.1618 -5.1612 -4.2281 -4.2239 -3.7070 -3.7032 -3.7000 -3.6974 -1.4868 -1.4865 -1.2235 -1.2223 -0.1940 -0.1923 0.3027 0.3201 0.5448 0.5575 0.8220 0.8409 0.9156 0.9253 0.9899 0.9950 2.2839 2.2964 6.8968 6.8995 8.3839 8.3867 8.6179 8.6240 9.1431 9.1500 k = 0.5000 0.0449-0.0517 ( 13150 PWs) bands (ev): -16.4215 -16.4215 -12.2443 -12.2441 -11.4820 -11.4818 -11.3604 -11.3600 -5.1623 -5.1615 -4.2399 -4.2344 -3.7089 -3.7049 -3.7005 -3.6961 -1.4847 -1.4844 -1.2040 -1.2025 -0.1929 -0.1908 0.2892 0.3113 0.5392 0.5559 0.8268 0.8510 0.9134 0.9260 0.9908 0.9977 2.2934 2.3098 6.8874 6.8911 8.3993 8.4030 8.6284 8.6365 9.1229 9.1298 k = 0.5000 0.0570-0.0638 ( 13144 PWs) bands (ev): -16.4214 -16.4214 -12.2419 -12.2417 -11.4823 -11.4821 -11.3626 -11.3621 -5.1629 -5.1619 -4.2548 -4.2481 -3.7109 -3.7071 -3.7012 -3.6950 -1.4808 -1.4807 -1.1803 -1.1787 -0.1914 -0.1889 0.2736 0.2997 0.5325 0.5532 0.8331 0.8619 0.9108 0.9264 0.9927 1.0017 2.3060 2.3263 6.8756 6.8802 8.4184 8.4232 8.6420 8.6522 9.0927 9.0987 k = 0.5000 0.0690-0.0759 ( 13152 PWs) bands (ev): -16.4212 -16.4212 -12.2391 -12.2388 -11.4827 -11.4824 -11.3653 -11.3647 -5.1637 -5.1624 -4.2724 -4.2646 -3.7133 -3.7096 -3.7020 -3.6941 -1.4749 -1.4747 -1.1531 -1.1515 -0.1893 -0.1866 0.2564 0.2857 0.5247 0.5493 0.8404 0.8726 0.9079 0.9275 0.9959 1.0076 2.3217 2.3456 6.8616 6.8671 8.4405 8.4465 8.6586 8.6710 9.0512 9.0570 k = 0.5000 0.0811-0.0880 ( 13150 PWs) bands (ev): -16.4211 -16.4211 -12.2357 -12.2354 -11.4831 -11.4828 -11.3684 -11.3677 -5.1646 -5.1631 -4.2928 -4.2840 -3.7159 -3.7125 -3.7029 -3.6934 -1.4665 -1.4660 -1.1232 -1.1214 -0.1867 -0.1838 0.2380 0.2698 0.5159 0.5441 0.8479 0.8818 0.9057 0.9301 1.0004 1.0154 2.3403 2.3675 6.8455 6.8519 8.4647 8.4722 8.6781 8.6927 8.9981 9.0059 k = 0.5000 0.0931-0.1001 ( 13150 PWs) bands (ev): -16.4209 -16.4209 -12.2318 -12.2315 -11.4835 -11.4832 -11.3719 -11.3712 -5.1657 -5.1640 -4.3156 -4.3059 -3.7188 -3.7158 -3.7040 -3.6930 -1.4554 -1.4546 -1.0911 -1.0889 -0.1835 -0.1805 0.2189 0.2524 0.5060 0.5376 0.8547 0.8872 0.9061 0.9354 1.0065 1.0248 2.3617 2.3920 6.8274 6.8348 8.4895 8.4992 8.6996 8.7171 8.9342 8.9465 k = 0.5000 0.1051-0.1123 ( 13150 PWs) bands (ev): -16.4207 -16.4207 -12.2275 -12.2271 -11.4840 -11.4836 -11.3758 -11.3750 -5.1669 -5.1650 -4.3407 -4.3302 -3.7220 -3.7193 -3.7052 -3.6929 -1.4415 -1.4402 -1.0575 -1.0546 -0.1798 -0.1766 0.1994 0.2340 0.4949 0.5297 0.8600 0.8877 0.9109 0.9437 1.0143 1.0357 2.3856 2.4189 6.8075 6.8158 8.5125 8.5258 8.7210 8.7432 8.8617 8.8813 k = 0.5000 0.1172-0.1244 ( 13154 PWs) bands (ev): -16.4204 -16.4204 -12.2228 -12.2223 -11.4846 -11.4841 -11.3801 -11.3792 -5.1684 -5.1661 -4.3678 -4.3567 -3.7256 -3.7232 -3.7065 -3.6931 -1.4245 -1.4228 -1.0228 -1.0189 -0.1754 -0.1720 0.1798 0.2149 0.4827 0.5204 0.8636 0.8862 0.9188 0.9543 1.0238 1.0479 2.4120 2.4480 6.7859 6.7952 8.5283 8.5486 8.7332 8.7647 8.7881 8.8167 k = 0.5000 0.1292-0.1365 ( 13156 PWs) bands (ev): -16.4202 -16.4202 -12.2176 -12.2171 -11.4852 -11.4847 -11.3847 -11.3837 -5.1700 -5.1675 -4.3968 -4.3851 -3.7295 -3.7273 -3.7080 -3.6938 -1.4046 -1.4024 -0.9874 -0.9822 -0.1706 -0.1666 0.1604 0.1956 0.4693 0.5096 0.8660 0.8847 0.9285 0.9660 1.0347 1.0610 2.4407 2.4793 6.7629 6.7732 8.5231 8.5592 8.6976 8.7241 8.7600 8.7715 k = 0.5000 0.1412-0.1486 ( 13150 PWs) bands (ev): -16.4199 -16.4199 -12.2121 -12.2115 -11.4858 -11.4853 -11.3895 -11.3884 -5.1718 -5.1690 -4.4274 -4.4153 -3.7338 -3.7317 -3.7097 -3.6950 -1.3817 -1.3790 -0.9516 -0.9450 -0.1653 -0.1603 0.1415 0.1762 0.4549 0.4975 0.8679 0.8842 0.9396 0.9782 1.0470 1.0750 2.4716 2.5126 6.7385 6.7498 8.4768 8.5361 8.6234 8.6833 8.7205 8.7304 k = 0.5000 0.1533-0.1607 ( 13148 PWs) bands (ev): -16.4197 -16.4197 -12.2062 -12.2056 -11.4865 -11.4859 -11.3947 -11.3935 -5.1739 -5.1707 -4.4594 -4.4469 -3.7383 -3.7364 -3.7117 -3.6967 -1.3559 -1.3527 -0.9158 -0.9075 -0.1596 -0.1532 0.1235 0.1572 0.4395 0.4841 0.8702 0.8850 0.9516 0.9907 1.0603 1.0895 2.5047 2.5478 6.7129 6.7253 8.3937 8.4656 8.5427 8.6097 8.7181 8.7250 k = 0.5000 0.1653-0.1729 ( 13146 PWs) bands (ev): -16.4194 -16.4194 -12.2000 -12.1993 -11.4871 -11.4865 -11.4000 -11.3988 -5.1762 -5.1726 -4.4925 -4.4797 -3.7432 -3.7413 -3.7141 -3.6989 -1.3273 -1.3236 -0.8802 -0.8700 -0.1535 -0.1453 0.1064 0.1389 0.4232 0.4695 0.8735 0.8873 0.9642 1.0033 1.0744 1.1045 2.5399 2.5850 6.6864 6.6998 8.2928 8.3690 8.4552 8.5219 8.7350 8.7410 k = 0.5000 0.1774-0.1850 ( 13154 PWs) bands (ev): -16.4191 -16.4191 -12.1934 -12.1928 -11.4878 -11.4871 -11.4055 -11.4042 -5.1786 -5.1746 -4.5265 -4.5135 -3.7483 -3.7464 -3.7168 -3.7018 -1.2961 -1.2918 -0.8452 -0.8330 -0.1471 -0.1367 0.0904 0.1215 0.4062 0.4539 0.8782 0.8912 0.9772 1.0160 1.0889 1.1197 2.5770 2.6240 6.6590 6.6736 8.1833 8.2615 8.3626 8.4290 8.7573 8.7643 k = 0.5000 0.1894-0.1971 ( 13152 PWs) bands (ev): -16.4188 -16.4188 -12.1867 -12.1860 -11.4885 -11.4878 -11.4112 -11.4098 -5.1813 -5.1769 -4.5612 -4.5481 -3.7536 -3.7517 -3.7200 -3.7053 -1.2625 -1.2575 -0.8108 -0.7965 -0.1405 -0.1275 0.0758 0.1055 0.3886 0.4375 0.8844 0.8969 0.9905 1.0287 1.1038 1.1351 2.6160 2.6647 6.6309 6.6467 8.0692 8.1485 8.2669 8.3328 8.7815 8.7896 k = 0.5000 0.2014-0.2092 ( 13150 PWs) bands (ev): -16.4185 -16.4185 -12.1797 -12.1790 -11.4893 -11.4885 -11.4169 -11.4155 -5.1842 -5.1794 -4.5963 -4.5832 -3.7591 -3.7572 -3.7237 -3.7095 -1.2266 -1.2209 -0.7772 -0.7607 -0.1339 -0.1182 0.0625 0.0914 0.3706 0.4205 0.8923 0.9042 1.0041 1.0416 1.1187 1.1504 2.6569 2.7072 6.6022 6.6192 7.9524 8.0323 8.1691 8.2342 8.8059 8.8151 k = 0.5000 0.2135-0.2213 ( 13152 PWs) bands (ev): -16.4182 -16.4182 -12.1725 -12.1718 -11.4900 -11.4892 -11.4228 -11.4213 -5.1873 -5.1820 -4.6317 -4.6186 -3.7647 -3.7629 -3.7279 -3.7142 -1.1886 -1.1822 -0.7445 -0.7260 -0.1277 -0.1089 0.0507 0.0796 0.3523 0.4030 0.9018 0.9133 1.0178 1.0546 1.1335 1.1656 2.6997 2.7513 6.5730 6.5914 7.8342 7.9142 8.0697 8.1341 8.8300 8.8401 k = 0.5000 0.2255-0.2334 ( 13142 PWs) bands (ev): -16.4178 -16.4178 -12.1652 -12.1644 -11.4908 -11.4899 -11.4286 -11.4271 -5.1905 -5.1849 -4.6671 -4.6542 -3.7705 -3.7687 -3.7326 -3.7197 -1.1487 -1.1415 -0.7127 -0.6923 -0.1221 -0.1001 0.0403 0.0709 0.3340 0.3854 0.9130 0.9239 1.0317 1.0677 1.1482 1.1805 2.7441 2.7971 6.5435 6.5633 7.7153 7.7954 7.9695 8.0328 8.8533 8.8640 k = 0.5000 0.2376-0.2456 ( 13150 PWs) bands (ev): -16.4175 -16.4175 -12.1578 -12.1570 -11.4915 -11.4906 -11.4344 -11.4329 -5.1940 -5.1879 -4.7024 -4.6896 -3.7764 -3.7745 -3.7378 -3.7257 -1.1073 -1.0991 -0.6819 -0.6597 -0.1175 -0.0926 0.0318 0.0655 0.3158 0.3678 0.9257 0.9361 1.0457 1.0809 1.1625 1.1951 2.7903 2.8444 6.5138 6.5352 7.5965 7.6766 7.8688 7.9310 8.8755 8.8867 k = 0.5000 0.2496-0.2577 ( 13138 PWs) bands (ev): -16.4172 -16.4172 -12.1503 -12.1495 -11.4923 -11.4913 -11.4402 -11.4386 -5.1975 -5.1911 -4.7373 -4.7248 -3.7823 -3.7805 -3.7435 -3.7323 -1.0645 -1.0553 -0.6521 -0.6284 -0.1143 -0.0869 0.0256 0.0636 0.2979 0.3503 0.9398 0.9498 1.0597 1.0941 1.1765 1.2094 2.8380 2.8931 6.4840 6.5070 7.4784 7.5584 7.7681 7.8291 8.8963 8.9079 k = 0.5000 0.2616-0.2698 ( 13142 PWs) bands (ev): -16.4169 -16.4169 -12.1428 -12.1420 -11.4931 -11.4920 -11.4459 -11.4442 -5.2011 -5.1944 -4.7717 -4.7595 -3.7883 -3.7864 -3.7497 -3.7395 -1.0205 -1.0103 -0.6232 -0.5984 -0.1123 -0.0838 0.0225 0.0650 0.2803 0.3332 0.9553 0.9647 1.0737 1.1073 1.1900 1.2232 2.8873 2.9432 6.4542 6.4790 7.3616 7.4415 7.6676 7.7274 8.9154 8.9272 k = 0.5000 0.2737-0.2819 ( 13140 PWs) bands (ev): -16.4166 -16.4166 -12.1353 -12.1345 -11.4938 -11.4927 -11.4514 -11.4497 -5.2049 -5.1979 -4.8054 -4.7936 -3.7942 -3.7924 -3.7564 -3.7471 -0.9758 -0.9643 -0.5952 -0.5697 -0.1117 -0.0837 0.0227 0.0692 0.2634 0.3166 0.9719 0.9808 1.0877 1.1205 1.2031 1.2365 2.9379 2.9945 6.4245 6.4512 7.2467 7.3264 7.5677 7.6265 8.9325 8.9444 k = 0.5000 0.2857-0.2940 ( 13142 PWs) bands (ev): -16.4163 -16.4163 -12.1279 -12.1271 -11.4946 -11.4935 -11.4568 -11.4551 -5.2086 -5.2015 -4.8383 -4.8269 -3.8001 -3.7983 -3.7634 -3.7550 -0.9305 -0.9176 -0.5681 -0.5424 -0.1122 -0.0863 0.0260 0.0755 0.2471 0.3005 0.9895 0.9978 1.1016 1.1336 1.2157 1.2493 2.9897 3.0467 6.3949 6.4237 7.1342 7.2138 7.4689 7.5265 8.9472 8.9591 k = 0.5000 0.2978-0.3061 ( 13146 PWs) bands (ev): -16.4160 -16.4160 -12.1207 -12.1198 -11.4954 -11.4942 -11.4619 -11.4603 -5.2124 -5.2051 -4.8701 -4.8593 -3.8059 -3.8042 -3.7708 -3.7633 -0.8849 -0.8705 -0.5419 -0.5164 -0.1135 -0.0910 0.0317 0.0831 0.2317 0.2852 1.0079 1.0156 1.1154 1.1466 1.2279 1.2615 3.0426 3.0999 6.3655 6.3967 7.0247 7.1040 7.3713 7.4278 8.9591 8.9709 k = 0.5000 0.3098-0.3183 ( 13146 PWs) bands (ev): -16.4158 -16.4158 -12.1136 -12.1127 -11.4962 -11.4950 -11.4669 -11.4652 -5.2161 -5.2089 -4.9008 -4.8906 -3.8116 -3.8100 -3.7785 -3.7718 -0.8393 -0.8233 -0.5167 -0.4919 -0.1153 -0.0971 0.0390 0.0915 0.2174 0.2708 1.0269 1.0340 1.1291 1.1592 1.2395 1.2732 3.0962 3.1536 6.3365 6.3702 6.9186 6.9977 7.2753 7.3309 8.9679 8.9795 k = 0.5000 0.3218-0.3304 ( 13146 PWs) bands (ev): -16.4155 -16.4155 -12.1067 -12.1058 -11.4970 -11.4957 -11.4716 -11.4699 -5.2198 -5.2126 -4.9303 -4.9207 -3.8172 -3.8156 -3.7863 -3.7803 -0.7940 -0.7763 -0.4924 -0.4689 -0.1176 -0.1038 0.0471 0.1001 0.2042 0.2572 1.0463 1.0527 1.1426 1.1715 1.2507 1.2842 3.1504 3.2076 6.3079 6.3443 6.8166 6.8954 7.1813 7.2360 8.9732 8.9846 k = 0.5000 0.3339-0.3425 ( 13140 PWs) bands (ev): -16.4152 -16.4152 -12.1000 -12.0992 -11.4977 -11.4965 -11.4760 -11.4744 -5.2233 -5.2163 -4.9583 -4.9494 -3.8225 -3.8210 -3.7942 -3.7889 -0.7492 -0.7297 -0.4692 -0.4473 -0.1203 -0.1107 0.0555 0.1082 0.1926 0.2447 1.0659 1.0715 1.1560 1.1834 1.2615 1.2946 3.2048 3.2615 6.2797 6.3192 6.7192 6.7976 7.0895 7.1435 8.9753 8.9865 k = 0.5000 0.3459-0.3546 ( 13146 PWs) bands (ev): -16.4150 -16.4150 -12.0937 -12.0929 -11.4985 -11.4973 -11.4801 -11.4785 -5.2268 -5.2199 -4.9849 -4.9767 -3.8276 -3.8262 -3.8021 -3.7973 -0.7053 -0.6839 -0.4472 -0.4274 -0.1240 -0.1170 0.0638 0.1152 0.1828 0.2332 1.0855 1.0900 1.1691 1.1948 1.2719 1.3043 3.2591 3.3150 6.2520 6.2949 6.6270 6.7047 7.0005 7.0537 8.9746 8.9855 k = 0.5000 0.3580-0.3667 ( 13134 PWs) bands (ev): -16.4148 -16.4148 -12.0876 -12.0869 -11.4993 -11.4980 -11.4839 -11.4823 -5.2300 -5.2234 -5.0098 -5.0024 -3.8325 -3.8311 -3.8099 -3.8056 -0.6624 -0.6390 -0.4266 -0.4091 -0.1297 -0.1216 0.0717 0.1204 0.1754 0.2230 1.1047 1.1081 1.1820 1.2056 1.2818 1.3133 3.3129 3.3675 6.2249 6.2715 6.5408 6.6174 6.9146 6.9670 8.9719 8.9826 k = 0.5000 0.3700-0.3788 ( 13126 PWs) bands (ev): -16.4146 -16.4146 -12.0820 -12.0812 -11.5000 -11.4988 -11.4873 -11.4859 -5.2330 -5.2268 -5.0331 -5.0265 -3.8371 -3.8358 -3.8175 -3.8136 -0.6208 -0.5955 -0.4073 -0.3925 -0.1368 -0.1251 0.0790 0.1231 0.1711 0.2139 1.1233 1.1255 1.1946 1.2157 1.2914 1.3217 3.3657 3.4187 6.1982 6.2489 6.4612 6.5360 6.8323 6.8840 8.9682 8.9786 k = 0.5000 0.3820-0.3910 ( 13132 PWs) bands (ev): -16.4144 -16.4144 -12.0767 -12.0760 -11.5007 -11.4996 -11.4904 -11.4891 -5.2357 -5.2300 -5.0546 -5.0488 -3.8414 -3.8402 -3.8247 -3.8212 -0.5808 -0.5536 -0.3897 -0.3775 -0.1445 -0.1285 0.0856 0.1230 0.1700 0.2062 1.1410 1.1419 1.2069 1.2252 1.3006 1.3293 3.4170 3.4679 6.1721 6.2271 6.3890 6.4611 6.7541 6.8049 8.9643 8.9743 k = 0.5000 0.3941-0.4031 ( 13140 PWs) bands (ev): -16.4142 -16.4142 -12.0718 -12.0712 -11.5014 -11.5003 -11.4932 -11.4919 -5.2381 -5.2329 -5.0743 -5.0692 -3.8453 -3.8442 -3.8315 -3.8284 -0.5424 -0.5135 -0.3739 -0.3643 -0.1526 -0.1323 0.0913 0.1208 0.1713 0.1998 1.1566 1.1578 1.2189 1.2340 1.3094 1.3362 3.4663 3.5145 6.1465 6.2058 6.3253 6.3931 6.6807 6.7304 8.9610 8.9705 k = 0.5000 0.4061-0.4152 ( 13128 PWs) bands (ev): -16.4141 -16.4141 -12.0674 -12.0669 -11.5021 -11.5011 -11.4955 -11.4944 -5.2402 -5.2356 -5.0920 -5.0877 -3.8488 -3.8478 -3.8378 -3.8350 -0.5060 -0.4756 -0.3598 -0.3527 -0.1610 -0.1367 0.0961 0.1178 0.1739 0.1947 1.1702 1.1728 1.2304 1.2422 1.3177 1.3423 3.5129 3.5579 6.1216 6.1843 6.2711 6.3325 6.6129 6.6611 8.9586 8.9676 k = 0.5000 0.4182-0.4273 ( 13124 PWs) bands (ev): -16.4139 -16.4139 -12.0635 -12.0630 -11.5028 -11.5019 -11.4975 -11.4966 -5.2420 -5.2379 -5.1078 -5.1041 -3.8520 -3.8511 -3.8435 -3.8410 -0.4717 -0.4403 -0.3475 -0.3427 -0.1697 -0.1420 0.1000 0.1147 0.1768 0.1909 1.1821 1.1861 1.2412 1.2497 1.3256 1.3475 3.5563 3.5974 6.0975 6.1617 6.2278 6.2796 6.5515 6.5974 8.9576 8.9660 k = 0.5000 0.4302-0.4394 ( 13136 PWs) bands (ev): -16.4138 -16.4138 -12.0601 -12.0597 -11.5034 -11.5027 -11.4991 -11.4984 -5.2435 -5.2399 -5.1215 -5.1185 -3.8547 -3.8540 -3.8484 -3.8463 -0.4396 -0.4079 -0.3370 -0.3344 -0.1787 -0.1483 0.1029 0.1120 0.1796 0.1884 1.1925 1.1973 1.2510 1.2567 1.3328 1.3519 3.5958 3.6322 6.0749 6.1369 6.1960 6.2348 6.4974 6.5402 8.9581 8.9658 k = 0.5000 0.4422-0.4516 ( 13142 PWs) bands (ev): -16.4137 -16.4137 -12.0573 -12.0569 -11.5040 -11.5034 -11.5003 -11.4998 -5.2446 -5.2416 -5.1331 -5.1306 -3.8570 -3.8564 -3.8526 -3.8509 -0.4100 -0.3792 -0.3283 -0.3274 -0.1877 -0.1559 0.1049 0.1100 0.1819 0.1868 1.2011 1.2064 1.2597 1.2630 1.3394 1.3553 3.6307 3.6618 6.0550 6.1113 6.1735 6.1983 6.4517 6.4900 8.9601 8.9669 k = 0.5000 0.4543-0.4637 ( 13148 PWs) bands (ev): -16.4136 -16.4136 -12.0549 -12.0546 -11.5045 -11.5041 -11.5012 -11.5009 -5.2453 -5.2430 -5.1425 -5.1406 -3.8589 -3.8584 -3.8560 -3.8547 -0.3830 -0.3551 -0.3228 -0.3203 -0.1962 -0.1647 0.1061 0.1086 0.1837 0.1861 1.2083 1.2132 1.2669 1.2686 1.3451 1.3578 3.6604 3.6855 6.0393 6.0871 6.1572 6.1702 6.4153 6.4476 8.9633 8.9691 k = 0.5000 0.4663-0.4758 ( 13150 PWs) bands (ev): -16.4136 -16.4136 -12.0532 -12.0529 -11.5050 -11.5047 -11.5018 -11.5017 -5.2457 -5.2440 -5.1496 -5.1482 -3.8603 -3.8598 -3.8585 -3.8577 -0.3590 -0.3371 -0.3193 -0.3140 -0.2029 -0.1747 0.1067 0.1077 0.1850 0.1859 1.2138 1.2179 1.2725 1.2731 1.3500 1.3592 3.6843 3.7028 6.0289 6.0657 6.1450 6.1501 6.3889 6.4136 8.9672 8.9717 k = 0.5000 0.4784-0.4879 ( 13152 PWs) bands (ev): -16.4135 -16.4135 -12.0520 -12.0518 -11.5053 -11.5051 -11.5022 -11.5021 -5.2459 -5.2448 -5.1543 -5.1534 -3.8612 -3.8608 -3.8602 -3.8598 -0.3386 -0.3260 -0.3175 -0.3102 -0.2057 -0.1852 0.1069 0.1073 0.1858 0.1860 1.2179 1.2205 1.2763 1.2764 1.3540 1.3596 3.7020 3.7134 6.0245 6.0480 6.1364 6.1376 6.3729 6.3886 8.9710 8.9739 k = 0.5000 0.4904-0.5000 ( 13170 PWs) bands (ev): -16.4135 -16.4135 -12.0513 -12.0513 -11.5055 -11.5054 -11.5024 -11.5024 -5.2458 -5.2454 -5.1566 -5.1563 -3.8615 -3.8613 -3.8610 -3.8609 -0.3229 -0.3204 -0.3173 -0.3122 -0.2032 -0.1952 0.1070 0.1071 0.1861 0.1862 1.2204 1.2214 1.2782 1.2782 1.3569 1.3589 3.7129 3.7169 6.0263 6.0347 6.1317 6.1317 6.3675 6.3731 8.9738 8.9748 k = 0.5064 0.4967 0.4872 ( 13170 PWs) bands (ev): -16.4135 -16.4135 -12.0513 -12.0513 -11.5055 -11.5054 -11.5024 -11.5024 -5.2458 -5.2454 -5.1566 -5.1563 -3.8615 -3.8613 -3.8610 -3.8609 -0.3229 -0.3204 -0.3173 -0.3122 -0.2032 -0.1952 0.1070 0.1071 0.1861 0.1862 1.2204 1.2214 1.2782 1.2782 1.3569 1.3589 3.7129 3.7169 6.0263 6.0347 6.1317 6.1317 6.3675 6.3731 8.9738 8.9748 k = 0.5000 0.4968 0.4936 ( 13170 PWs) bands (ev): -16.4135 -16.4135 -12.0512 -12.0512 -11.5055 -11.5055 -11.5024 -11.5024 -5.2456 -5.2456 -5.1568 -5.1568 -3.8615 -3.8615 -3.8611 -3.8611 -0.3192 -0.3192 -0.3159 -0.3159 -0.1997 -0.1997 0.1070 0.1070 0.1862 0.1862 1.2211 1.2211 1.2784 1.2784 1.3581 1.3581 3.7159 3.7159 6.0297 6.0297 6.1310 6.1310 6.3689 6.3689 8.9746 8.9746 k = 0.5000 0.4968 0.4936 ( 13170 PWs) bands (ev): -16.4135 -16.4135 -12.0512 -12.0512 -11.5055 -11.5055 -11.5024 -11.5024 -5.2456 -5.2456 -5.1568 -5.1568 -3.8615 -3.8615 -3.8611 -3.8611 -0.3192 -0.3192 -0.3159 -0.3159 -0.1997 -0.1997 0.1070 0.1070 0.1862 0.1862 1.2211 1.2211 1.2784 1.2784 1.3581 1.3581 3.7159 3.7159 6.0297 6.0297 6.1310 6.1310 6.3689 6.3689 8.9746 8.9746 k = 0.4900 0.4868 0.4837 ( 13166 PWs) bands (ev): -16.4135 -16.4135 -12.0516 -12.0516 -11.5056 -11.5051 -11.5025 -11.5020 -5.2458 -5.2457 -5.1554 -5.1554 -3.8610 -3.8610 -3.8610 -3.8608 -0.3212 -0.3196 -0.3177 -0.3165 -0.2005 -0.2005 0.1061 0.1081 0.1849 0.1874 1.2206 1.2206 1.2777 1.2782 1.3576 1.3576 3.7114 3.7115 6.0309 6.0349 6.1322 6.1362 6.3728 6.3729 8.9742 8.9742 k = 0.4800 0.4769 0.4739 ( 13172 PWs) bands (ev): -16.4136 -16.4136 -12.0526 -12.0526 -11.5054 -11.5044 -11.5023 -11.5014 -5.2461 -5.2459 -5.1513 -5.1513 -3.8605 -3.8600 -3.8596 -3.8595 -0.3258 -0.3225 -0.3218 -0.3195 -0.2029 -0.2027 0.1053 0.1093 0.1834 0.1884 1.2190 1.2191 1.2760 1.2770 1.3562 1.3563 3.6983 3.6984 6.0385 6.0465 6.1397 6.1478 6.3847 6.3848 8.9729 8.9730 k = 0.4700 0.4670 0.4640 ( 13172 PWs) bands (ev): -16.4136 -16.4136 -12.0543 -12.0543 -11.5050 -11.5035 -11.5019 -11.5005 -5.2464 -5.2461 -5.1446 -5.1446 -3.8595 -3.8588 -3.8573 -3.8570 -0.3329 -0.3284 -0.3280 -0.3249 -0.2068 -0.2065 0.1047 0.1107 0.1819 0.1892 1.2165 1.2166 1.2733 1.2748 1.3539 1.3541 3.6766 3.6769 6.0525 6.0643 6.1536 6.1656 6.4043 6.4045 8.9708 8.9708 k = 0.4600 0.4570 0.4541 ( 13175 PWs) bands (ev): -16.4137 -16.4137 -12.0566 -12.0566 -11.5043 -11.5024 -11.5012 -11.4993 -5.2466 -5.2462 -5.1356 -5.1356 -3.8581 -3.8572 -3.8539 -3.8536 -0.3424 -0.3376 -0.3360 -0.3327 -0.2120 -0.2117 0.1044 0.1122 0.1804 0.1900 1.2130 1.2131 1.2697 1.2717 1.3507 1.3510 3.6470 3.6473 6.0727 6.0884 6.1738 6.1897 6.4313 6.4315 8.9676 8.9676 k = 0.4500 0.4471 0.4442 ( 13157 PWs) bands (ev): -16.4138 -16.4138 -12.0596 -12.0596 -11.5033 -11.5010 -11.5003 -11.4979 -5.2466 -5.2461 -5.1243 -5.1243 -3.8563 -3.8551 -3.8498 -3.8494 -0.3545 -0.3492 -0.3464 -0.3430 -0.2185 -0.2182 0.1045 0.1140 0.1791 0.1907 1.2086 1.2087 1.2653 1.2677 1.3466 1.3470 3.6099 3.6103 6.0990 6.1186 6.2001 6.2198 6.4652 6.4654 8.9634 8.9634 k = 0.4400 0.4372 0.4344 ( 13151 PWs) bands (ev): -16.4139 -16.4139 -12.0632 -12.0632 -11.5021 -11.4993 -11.4991 -11.4962 -5.2462 -5.2456 -5.1110 -5.1109 -3.8541 -3.8527 -3.8447 -3.8443 -0.3691 -0.3635 -0.3594 -0.3558 -0.2262 -0.2258 0.1051 0.1162 0.1779 0.1915 1.2033 1.2035 1.2601 1.2629 1.3418 1.3422 3.5661 3.5666 6.1314 6.1546 6.2324 6.2559 6.5055 6.5058 8.9580 8.9580 k = 0.4300 0.4272 0.4245 ( 13133 PWs) bands (ev): -16.4140 -16.4140 -12.0674 -12.0674 -11.5006 -11.4976 -11.4974 -11.4943 -5.2453 -5.2447 -5.0957 -5.0956 -3.8515 -3.8499 -3.8389 -3.8384 -0.3861 -0.3804 -0.3749 -0.3711 -0.2348 -0.2345 0.1063 0.1188 0.1771 0.1924 1.1974 1.1975 1.2543 1.2574 1.3361 1.3366 3.5163 3.5168 6.1695 6.1964 6.2705 6.2976 6.5517 6.5520 8.9513 8.9514 k = 0.4200 0.4173 0.4146 ( 13109 PWs) bands (ev): -16.4142 -16.4142 -12.0723 -12.0723 -11.4989 -11.4959 -11.4952 -11.4922 -5.2440 -5.2433 -5.0784 -5.0784 -3.8485 -3.8468 -3.8324 -3.8318 -0.4055 -0.3999 -0.3928 -0.3890 -0.2442 -0.2440 0.1082 0.1219 0.1767 0.1935 1.1908 1.1908 1.2479 1.2513 1.3296 1.3301 3.4611 3.4617 6.2133 6.2437 6.3143 6.3449 6.6033 6.6036 8.9434 8.9434 k = 0.4100 0.4074 0.4048 ( 13103 PWs) bands (ev): -16.4144 -16.4144 -12.0776 -12.0776 -11.4970 -11.4939 -11.4928 -11.4898 -5.2423 -5.2415 -5.0594 -5.0594 -3.8453 -3.8434 -3.8252 -3.8246 -0.4273 -0.4220 -0.4131 -0.4094 -0.2543 -0.2541 0.1108 0.1256 0.1768 0.1950 1.1835 1.1836 1.2409 1.2447 1.3223 1.3230 3.4013 3.4019 6.2625 6.2963 6.3635 6.3975 6.6597 6.6601 8.9341 8.9341 k = 0.4000 0.3974 0.3949 ( 13109 PWs) bands (ev): -16.4146 -16.4146 -12.0835 -12.0835 -11.4947 -11.4917 -11.4902 -11.4872 -5.2401 -5.2392 -5.0386 -5.0386 -3.8417 -3.8396 -3.8175 -3.8168 -0.4514 -0.4465 -0.4357 -0.4323 -0.2649 -0.2648 0.1143 0.1301 0.1775 0.1969 1.1758 1.1759 1.2336 1.2377 1.3144 1.3151 3.3376 3.3383 6.3169 6.3539 6.4179 6.4552 6.7205 6.7210 8.9233 8.9233 k = 0.3900 0.3875 0.3850 ( 13115 PWs) bands (ev): -16.4148 -16.4148 -12.0899 -12.0899 -11.4923 -11.4893 -11.4874 -11.4844 -5.2375 -5.2366 -5.0161 -5.0160 -3.8379 -3.8357 -3.8093 -3.8086 -0.4777 -0.4734 -0.4606 -0.4575 -0.2759 -0.2758 0.1186 0.1352 0.1790 0.1993 1.1676 1.1679 1.2260 1.2303 1.3058 1.3065 3.2706 3.2714 6.3762 6.4163 6.4772 6.5176 6.7853 6.7858 8.9108 8.9109 k = 0.3800 0.3776 0.3751 ( 13148 PWs) bands (ev): -16.4150 -16.4150 -12.0967 -12.0967 -11.4896 -11.4866 -11.4844 -11.4814 -5.2345 -5.2336 -4.9918 -4.9918 -3.8339 -3.8315 -3.8008 -3.8000 -0.5059 -0.5024 -0.4875 -0.4849 -0.2870 -0.2870 0.1237 0.1412 0.1811 0.2023 1.1592 1.1595 1.2182 1.2227 1.2965 1.2973 3.2010 3.2018 6.4402 6.4832 6.5413 6.5846 6.8537 6.8542 8.8966 8.8967 k = 0.3700 0.3676 0.3653 ( 13133 PWs) bands (ev): -16.4153 -16.4153 -12.1040 -12.1040 -11.4868 -11.4837 -11.4811 -11.4782 -5.2313 -5.2302 -4.9660 -4.9659 -3.8296 -3.8271 -3.7919 -3.7911 -0.5360 -0.5334 -0.5163 -0.5145 -0.2982 -0.2981 0.1298 0.1480 0.1840 0.2059 1.1506 1.1510 1.2104 1.2149 1.2867 1.2875 3.1293 3.1302 6.5086 6.5543 6.6097 6.6559 6.9253 6.9258 8.8805 8.8805 k = 0.3600 0.3577 0.3554 ( 13133 PWs) bands (ev): -16.4156 -16.4156 -12.1117 -12.1117 -11.4837 -11.4807 -11.4777 -11.4747 -5.2278 -5.2267 -4.9385 -4.9384 -3.8252 -3.8226 -3.7830 -3.7821 -0.5678 -0.5662 -0.5469 -0.5459 -0.3093 -0.3092 0.1369 0.1556 0.1877 0.2102 1.1418 1.1423 1.2024 1.2071 1.2764 1.2772 3.0560 3.0570 6.5811 6.6295 6.6824 6.7312 6.9997 7.0003 8.8623 8.8623 k = 0.3500 0.3477 0.3455 ( 13145 PWs) bands (ev): -16.4159 -16.4159 -12.1197 -12.1197 -11.4804 -11.4774 -11.4741 -11.4712 -5.2241 -5.2229 -4.9094 -4.9093 -3.8207 -3.8180 -3.7740 -3.7731 -0.6012 -0.6006 -0.5791 -0.5790 -0.3201 -0.3200 0.1448 0.1640 0.1923 0.2152 1.1330 1.1336 1.1946 1.1993 1.2655 1.2664 2.9817 2.9826 6.6575 6.7083 6.7589 6.8102 7.0768 7.0774 8.8418 8.8419 k = 0.3400 0.3378 0.3357 ( 13151 PWs) bands (ev): -16.4162 -16.4162 -12.1279 -12.1279 -11.4769 -11.4739 -11.4704 -11.4674 -5.2202 -5.2191 -4.8788 -4.8787 -3.8161 -3.8133 -3.7650 -3.7642 -0.6364 -0.6358 -0.6136 -0.6127 -0.3306 -0.3305 0.1536 0.1734 0.1977 0.2210 1.1242 1.1250 1.1869 1.1916 1.2543 1.2551 2.9066 2.9076 6.7375 6.7906 6.8390 6.8927 7.1561 7.1568 8.8189 8.8190 k = 0.3300 0.3279 0.3258 ( 13151 PWs) bands (ev): -16.4165 -16.4165 -12.1365 -12.1365 -11.4733 -11.4703 -11.4665 -11.4636 -5.2163 -5.2151 -4.8467 -4.8466 -3.8115 -3.8087 -3.7563 -3.7554 -0.6733 -0.6715 -0.6495 -0.6476 -0.3406 -0.3405 0.1634 0.1836 0.2039 0.2275 1.1155 1.1164 1.1793 1.1841 1.2426 1.2435 2.8312 2.8323 6.8208 6.8761 6.9224 6.9783 7.2374 7.2381 8.7935 8.7935 k = 0.3200 0.3179 0.3159 ( 13169 PWs) bands (ev): -16.4169 -16.4169 -12.1453 -12.1453 -11.4695 -11.4665 -11.4624 -11.4595 -5.2124 -5.2112 -4.8131 -4.8131 -3.8069 -3.8040 -3.7478 -3.7469 -0.7112 -0.7082 -0.6865 -0.6835 -0.3500 -0.3499 0.1740 0.1946 0.2110 0.2349 1.1070 1.1080 1.1720 1.1768 1.2306 1.2315 2.7559 2.7570 6.9072 6.9644 7.0089 7.0668 7.3204 7.3212 8.7653 8.7653 k = 0.3100 0.3080 0.3060 ( 13163 PWs) bands (ev): -16.4173 -16.4173 -12.1542 -12.1542 -11.4655 -11.4626 -11.4583 -11.4554 -5.2085 -5.2072 -4.7782 -4.7782 -3.8023 -3.7994 -3.7397 -3.7387 -0.7498 -0.7455 -0.7243 -0.7202 -0.3587 -0.3586 0.1854 0.2064 0.2189 0.2430 1.0986 1.0997 1.1650 1.1698 1.2183 1.2192 2.6810 2.6821 6.9963 7.0553 7.0982 7.1579 7.4048 7.4057 8.7342 8.7343 k = 0.3000 0.2981 0.2962 ( 13178 PWs) bands (ev): -16.4177 -16.4177 -12.1633 -12.1633 -11.4614 -11.4585 -11.4540 -11.4512 -5.2046 -5.2034 -4.7421 -4.7420 -3.7978 -3.7948 -3.7320 -3.7311 -0.7889 -0.7834 -0.7628 -0.7576 -0.3667 -0.3665 0.1977 0.2190 0.2277 0.2520 1.0905 1.0917 1.1583 1.1631 1.2059 1.2067 2.6068 2.6079 7.0879 7.1485 7.1899 7.2513 7.4902 7.4912 8.7003 8.7004 k = 0.2900 0.2881 0.2863 ( 13190 PWs) bands (ev): -16.4181 -16.4181 -12.1725 -12.1725 -11.4572 -11.4544 -11.4497 -11.4469 -5.2009 -5.1996 -4.7047 -4.7047 -3.7934 -3.7904 -3.7249 -3.7240 -0.8283 -0.8216 -0.8018 -0.7954 -0.3739 -0.3737 0.2108 0.2323 0.2373 0.2617 1.0827 1.0839 1.1520 1.1567 1.1932 1.1940 2.5335 2.5347 7.1816 7.2438 7.2837 7.3466 7.5763 7.5774 8.6636 8.6637 k = 0.2800 0.2782 0.2764 ( 13172 PWs) bands (ev): -16.4185 -16.4185 -12.1817 -12.1817 -11.4529 -11.4501 -11.4453 -11.4425 -5.1973 -5.1960 -4.6662 -4.6662 -3.7892 -3.7862 -3.7184 -3.7175 -0.8679 -0.8600 -0.8410 -0.8334 -0.3802 -0.3801 0.2247 0.2464 0.2477 0.2722 1.0752 1.0765 1.1460 1.1506 1.1805 1.1812 2.4615 2.4627 7.2773 7.3408 7.3795 7.4436 7.6625 7.6637 8.6243 8.6243 k = 0.2700 0.2683 0.2665 ( 13160 PWs) bands (ev): -16.4189 -16.4189 -12.1910 -12.1910 -11.4485 -11.4457 -11.4408 -11.4380 -5.1940 -5.1927 -4.6267 -4.6267 -3.7851 -3.7821 -3.7125 -3.7116 -0.9074 -0.8983 -0.8803 -0.8716 -0.3857 -0.3856 0.2393 0.2589 0.2612 0.2834 1.0681 1.0693 1.1405 1.1450 1.1677 1.1684 2.3910 2.3922 7.3746 7.4391 7.4767 7.5419 7.7480 7.7493 8.5828 8.5828 k = 0.2600 0.2583 0.2567 ( 13148 PWs) bands (ev): -16.4194 -16.4194 -12.2002 -12.2002 -11.4441 -11.4413 -11.4363 -11.4335 -5.1908 -5.1895 -4.5862 -4.5862 -3.7812 -3.7783 -3.7074 -3.7065 -0.9467 -0.9364 -0.9196 -0.9097 -0.3904 -0.3903 0.2545 0.2708 0.2766 0.2954 1.0612 1.0625 1.1354 1.1398 1.1549 1.1555 2.3222 2.3234 7.4732 7.5385 7.5750 7.6409 7.8319 7.8333 8.5398 8.5399 k = 0.2500 0.2484 0.2468 ( 13184 PWs) bands (ev): -16.4198 -16.4198 -12.2094 -12.2094 -11.4396 -11.4368 -11.4317 -11.4290 -5.1879 -5.1866 -4.5450 -4.5450 -3.7776 -3.7747 -3.7030 -3.7021 -0.9856 -0.9741 -0.9586 -0.9475 -0.3944 -0.3943 0.2704 0.2835 0.2925 0.3080 1.0547 1.0560 1.1306 1.1350 1.1422 1.1427 2.2553 2.2565 7.5726 7.6385 7.6741 7.7404 7.9124 7.9139 8.4970 8.4970 k = 0.2400 0.2385 0.2369 ( 13184 PWs) bands (ev): -16.4203 -16.4203 -12.2184 -12.2184 -11.4350 -11.4323 -11.4272 -11.4245 -5.1852 -5.1839 -4.5031 -4.5031 -3.7742 -3.7714 -3.6994 -3.6985 -1.0241 -1.0114 -0.9972 -0.9849 -0.3976 -0.3976 0.2868 0.2968 0.3090 0.3213 1.0486 1.0497 1.1263 1.1296 1.1300 1.1305 2.1905 2.1917 7.6726 7.7386 7.7733 7.8395 7.9863 7.9880 8.4572 8.4573 k = 0.2300 0.2285 0.2271 ( 13184 PWs) bands (ev): -16.4207 -16.4207 -12.2274 -12.2274 -11.4305 -11.4278 -11.4226 -11.4200 -5.1828 -5.1815 -4.4607 -4.4607 -3.7711 -3.7683 -3.6964 -3.6956 -1.0618 -1.0479 -1.0353 -1.0218 -0.4003 -0.4003 0.3038 0.3108 0.3259 0.3351 1.0428 1.0438 1.1173 1.1175 1.1224 1.1265 2.1281 2.1293 7.7725 7.8382 7.8721 7.9373 8.0476 8.0494 8.4263 8.4263 k = 0.2200 0.2186 0.2172 ( 13166 PWs) bands (ev): -16.4212 -16.4212 -12.2362 -12.2362 -11.4259 -11.4232 -11.4181 -11.4155 -5.1807 -5.1794 -4.4179 -4.4179 -3.7682 -3.7655 -3.6943 -3.6934 -1.0987 -1.0837 -1.0726 -1.0580 -0.4026 -0.4025 0.3212 0.3254 0.3432 0.3494 1.0373 1.0382 1.1052 1.1052 1.1189 1.1229 2.0682 2.0694 7.8717 7.9361 7.9694 8.0324 8.0859 8.0878 8.4141 8.4141 k = 0.2100 0.2086 0.2073 ( 13175 PWs) bands (ev): -16.4217 -16.4217 -12.2447 -12.2447 -11.4214 -11.4187 -11.4137 -11.4111 -5.1788 -5.1776 -4.3749 -4.3749 -3.7656 -3.7630 -3.6928 -3.6920 -1.1348 -1.1185 -1.1092 -1.0934 -0.4045 -0.4044 0.3390 0.3404 0.3608 0.3642 1.0321 1.0327 1.0933 1.0936 1.1158 1.1196 2.0111 2.0122 7.9689 8.0291 8.0635 8.0916 8.0955 8.1218 8.4285 8.4291 k = 0.2000 0.1987 0.1974 ( 13169 PWs) bands (ev): -16.4221 -16.4221 -12.2531 -12.2531 -11.4169 -11.4143 -11.4093 -11.4068 -5.1773 -5.1761 -4.3319 -4.3318 -3.7634 -3.7608 -3.6919 -3.6911 -1.1697 -1.1523 -1.1447 -1.1278 -0.4062 -0.4060 0.3559 0.3570 0.3786 0.3794 1.0271 1.0275 1.0817 1.0823 1.1131 1.1168 1.9567 1.9579 8.0514 8.0612 8.0794 8.1291 8.1509 8.1997 8.4571 8.4590 k = 0.1900 0.1888 0.1876 ( 13157 PWs) bands (ev): -16.4226 -16.4226 -12.2612 -12.2612 -11.4124 -11.4099 -11.4050 -11.4025 -5.1760 -5.1748 -4.2890 -4.2890 -3.7614 -3.7589 -3.6916 -3.6908 -1.2036 -1.1850 -1.1793 -1.1612 -0.4078 -0.4076 0.3718 0.3752 0.3949 0.3966 1.0222 1.0223 1.0706 1.0716 1.1107 1.1142 1.9054 1.9065 8.0215 8.0217 8.1550 8.2040 8.2232 8.2532 8.4454 8.4562 k = 0.1800 0.1788 0.1777 ( 13169 PWs) bands (ev): -16.4231 -16.4231 -12.2690 -12.2690 -11.4080 -11.4055 -11.4008 -11.3984 -5.1749 -5.1739 -4.2465 -4.2465 -3.7596 -3.7573 -3.6917 -3.6910 -1.2361 -1.2164 -1.2126 -1.1934 -0.4095 -0.4093 0.3879 0.3936 0.4105 0.4145 1.0171 1.0175 1.0602 1.0617 1.1086 1.1120 1.8572 1.8583 7.9707 7.9707 8.2245 8.2502 8.2592 8.2690 8.4168 8.4539 k = 0.1700 0.1689 0.1678 ( 13175 PWs) bands (ev): -16.4235 -16.4235 -12.2766 -12.2766 -11.4038 -11.4013 -11.3968 -11.3943 -5.1742 -5.1731 -4.2046 -4.2046 -3.7582 -3.7559 -3.6923 -3.6916 -1.2674 -1.2465 -1.2448 -1.2244 -0.4114 -0.4111 0.4042 0.4119 0.4263 0.4324 1.0118 1.0127 1.0505 1.0525 1.1069 1.1102 1.8123 1.8133 7.9150 7.9150 8.2439 8.2473 8.2477 8.2570 8.4297 8.4926 k = 0.1600 0.1590 0.1580 ( 13202 PWs) bands (ev): -16.4240 -16.4240 -12.2838 -12.2838 -11.3996 -11.3971 -11.3929 -11.3904 -5.1736 -5.1726 -4.1635 -4.1635 -3.7570 -3.7548 -3.6931 -3.6924 -1.2972 -1.2755 -1.2752 -1.2540 -0.4136 -0.4133 0.4206 0.4302 0.4420 0.4501 1.0063 1.0077 1.0417 1.0443 1.1054 1.1085 1.7706 1.7715 7.8573 7.8573 8.2081 8.2156 8.2218 8.2236 8.4873 8.5557 k = 0.1500 0.1490 0.1481 ( 13202 PWs) bands (ev): -16.4244 -16.4244 -12.2906 -12.2906 -11.3956 -11.3931 -11.3891 -11.3867 -5.1733 -5.1724 -4.1236 -4.1236 -3.7560 -3.7540 -3.6940 -3.6934 -1.3254 -1.3048 -1.3025 -1.2823 -0.4162 -0.4159 0.4369 0.4482 0.4575 0.4674 1.0005 1.0024 1.0341 1.0372 1.1042 1.1072 1.7323 1.7331 7.7992 7.7992 8.1662 8.1739 8.1800 8.1818 8.5564 8.6216 k = 0.1400 0.1391 0.1382 ( 13214 PWs) bands (ev): -16.4248 -16.4248 -12.2971 -12.2971 -11.3917 -11.3893 -11.3855 -11.3831 -5.1731 -5.1723 -4.0850 -4.0850 -3.7553 -3.7534 -3.6949 -3.6943 -1.3522 -1.3326 -1.3282 -1.3090 -0.4193 -0.4190 0.4530 0.4659 0.4729 0.4844 0.9944 0.9966 1.0277 1.0311 1.1033 1.1061 1.6973 1.6981 7.7418 7.7418 8.1228 8.1299 8.1348 8.1378 8.6219 8.6800 k = 0.1300 0.1292 0.1283 ( 13199 PWs) bands (ev): -16.4252 -16.4252 -12.3032 -12.3032 -11.3879 -11.3856 -11.3821 -11.3798 -5.1732 -5.1723 -4.0482 -4.0482 -3.7548 -3.7529 -3.6956 -3.6951 -1.3772 -1.3589 -1.3522 -1.3343 -0.4230 -0.4226 0.4689 0.4832 0.4878 0.5008 0.9881 0.9904 1.0224 1.0260 1.1025 1.1051 1.6657 1.6663 7.6859 7.6859 8.0799 8.0862 8.0899 8.0941 8.6775 8.7247 k = 0.1200 0.1192 0.1185 ( 13190 PWs) bands (ev): -16.4256 -16.4256 -12.3089 -12.3089 -11.3844 -11.3821 -11.3789 -11.3766 -5.1733 -5.1726 -4.0135 -4.0135 -3.7544 -3.7527 -3.6960 -3.6955 -1.4006 -1.3834 -1.3746 -1.3579 -0.4271 -0.4267 0.4843 0.4999 0.5022 0.5166 0.9817 0.9840 1.0182 1.0218 1.1020 1.1044 1.6373 1.6379 7.6322 7.6322 8.0385 8.0440 8.0466 8.0518 8.7188 8.7521 k = 0.1100 0.1093 0.1086 ( 13196 PWs) bands (ev): -16.4260 -16.4260 -12.3142 -12.3142 -11.3810 -11.3788 -11.3759 -11.3737 -5.1736 -5.1729 -3.9812 -3.9812 -3.7542 -3.7526 -3.6958 -3.6953 -1.4222 -1.4063 -1.3954 -1.3798 -0.4317 -0.4313 0.4992 0.5159 0.5160 0.5315 0.9754 0.9775 1.0149 1.0183 1.1016 1.1038 1.6121 1.6126 7.5811 7.5811 7.9991 8.0039 8.0055 8.0115 8.7434 8.7634 k = 0.1000 0.0994 0.0987 ( 13184 PWs) bands (ev): -16.4263 -16.4263 -12.3191 -12.3191 -11.3779 -11.3756 -11.3732 -11.3709 -5.1740 -5.1733 -3.9517 -3.9517 -3.7541 -3.7527 -3.6948 -3.6944 -1.4420 -1.4274 -1.4143 -1.4001 -0.4366 -0.4363 0.5134 0.5290 0.5310 0.5456 0.9693 0.9713 1.0122 1.0153 1.1013 1.1034 1.5899 1.5903 7.5331 7.5331 7.9622 7.9663 7.9672 7.9737 8.7518 8.7627 k = 0.0900 0.0894 0.0888 ( 13184 PWs) bands (ev): -16.4267 -16.4267 -12.3236 -12.3236 -11.3750 -11.3728 -11.3707 -11.3685 -5.1744 -5.1738 -3.9253 -3.9253 -3.7541 -3.7528 -3.6928 -3.6925 -1.4600 -1.4468 -1.4315 -1.4186 -0.4418 -0.4415 0.5268 0.5412 0.5453 0.5587 0.9636 0.9653 1.0100 1.0128 1.1011 1.1030 1.5707 1.5710 7.4886 7.4887 7.9280 7.9315 7.9318 7.9386 8.7485 8.7545 k = 0.0800 0.0795 0.0790 ( 13190 PWs) bands (ev): -16.4269 -16.4269 -12.3276 -12.3276 -11.3723 -11.3701 -11.3684 -11.3663 -5.1748 -5.1743 -3.9025 -3.9024 -3.7542 -3.7530 -3.6898 -3.6895 -1.4761 -1.4642 -1.4469 -1.4353 -0.4472 -0.4468 0.5393 0.5523 0.5585 0.5706 0.9583 0.9598 1.0082 1.0107 1.1011 1.1028 1.5541 1.5544 7.4480 7.4480 7.8969 7.8995 7.8998 7.9065 8.7383 8.7417 k = 0.0700 0.0695 0.0691 ( 13184 PWs) bands (ev): -16.4272 -16.4272 -12.3311 -12.3311 -11.3699 -11.3677 -11.3665 -11.3643 -5.1753 -5.1749 -3.8832 -3.8832 -3.7543 -3.7533 -3.6857 -3.6854 -1.4903 -1.4798 -1.4604 -1.4502 -0.4525 -0.4522 0.5508 0.5623 0.5705 0.5813 0.9536 0.9549 1.0067 1.0090 1.1011 1.1026 1.5401 1.5403 7.4115 7.4115 7.8691 7.8707 7.8712 7.8775 8.7247 8.7267 k = 0.0600 0.0596 0.0592 ( 13178 PWs) bands (ev): -16.4274 -16.4274 -12.3342 -12.3342 -11.3678 -11.3656 -11.3648 -11.3626 -5.1758 -5.1754 -3.8677 -3.8676 -3.7545 -3.7536 -3.6806 -3.6804 -1.5025 -1.4935 -1.4721 -1.4633 -0.4575 -0.4573 0.5611 0.5711 0.5813 0.5906 0.9494 0.9505 1.0055 1.0075 1.1012 1.1024 1.5285 1.5286 7.3793 7.3794 7.8446 7.8453 7.8461 7.8520 8.7100 8.7113 k = 0.0500 0.0497 0.0494 ( 13187 PWs) bands (ev): -16.4276 -16.4276 -12.3369 -12.3369 -11.3659 -11.3637 -11.3634 -11.3612 -5.1762 -5.1758 -3.8555 -3.8555 -3.7546 -3.7539 -3.6749 -3.6748 -1.5128 -1.5052 -1.4819 -1.4745 -0.4622 -0.4620 0.5701 0.5786 0.5907 0.5986 0.9458 0.9467 1.0046 1.0062 1.1013 1.1023 1.5190 1.5191 7.3518 7.3518 7.8237 7.8238 7.8245 7.8300 8.6957 8.6966 k = 0.0400 0.0397 0.0395 ( 13181 PWs) bands (ev): -16.4278 -16.4278 -12.3390 -12.3390 -11.3643 -11.3623 -11.3622 -11.3601 -5.1765 -5.1763 -3.8465 -3.8464 -3.7548 -3.7542 -3.6693 -3.6691 -1.5211 -1.5150 -1.4897 -1.4838 -0.4663 -0.4661 0.5778 0.5847 0.5987 0.6051 0.9429 0.9436 1.0039 1.0052 1.1014 1.1022 1.5115 1.5115 7.3290 7.3290 7.8058 7.8066 7.8066 7.8117 8.6829 8.6834 k = 0.0300 0.0298 0.0296 ( 13199 PWs) bands (ev): -16.4279 -16.4279 -12.3407 -12.3407 -11.3630 -11.3615 -11.3609 -11.3593 -5.1768 -5.1766 -3.8400 -3.8399 -3.7549 -3.7544 -3.6641 -3.6640 -1.5274 -1.5228 -1.4957 -1.4913 -0.4697 -0.4695 0.5841 0.5893 0.6051 0.6100 0.9406 0.9411 1.0034 1.0044 1.1015 1.1022 1.5058 1.5059 7.3111 7.3111 7.7919 7.7925 7.7933 7.7972 8.6723 8.6726 k = 0.0200 0.0199 0.0197 ( 13199 PWs) bands (ev): -16.4280 -16.4280 -12.3419 -12.3419 -11.3620 -11.3610 -11.3599 -11.3588 -5.1770 -5.1769 -3.8357 -3.8357 -3.7549 -3.7546 -3.6600 -3.6599 -1.5317 -1.5286 -1.4998 -1.4968 -0.4722 -0.4721 0.5888 0.5923 0.6100 0.6133 0.9390 0.9393 1.0031 1.0037 1.1016 1.1021 1.5019 1.5019 7.2983 7.2983 7.7819 7.7824 7.7840 7.7865 8.6644 8.6646 k = 0.0100 0.0099 0.0099 ( 13199 PWs) bands (ev): -16.4281 -16.4281 -12.3426 -12.3426 -11.3613 -11.3607 -11.3591 -11.3586 -5.1771 -5.1771 -3.8333 -3.8333 -3.7549 -3.7548 -3.6573 -3.6573 -1.5339 -1.5324 -1.5019 -1.5005 -0.4737 -0.4736 0.5921 0.5938 0.6133 0.6149 0.9380 0.9382 1.0030 1.0033 1.1018 1.1020 1.4995 1.4995 7.2906 7.2906 7.7760 7.7762 7.7786 7.7798 8.6595 8.6596 k = 0.0000 0.0000 0.0000 ( 13199 PWs) bands (ev): -16.4281 -16.4281 -12.3429 -12.3429 -11.3608 -11.3608 -11.3587 -11.3587 -5.1772 -5.1772 -3.8325 -3.8325 -3.7549 -3.7549 -3.6564 -3.6564 -1.5342 -1.5342 -1.5022 -1.5022 -0.4742 -0.4742 0.5937 0.5937 0.6150 0.6150 0.9378 0.9378 1.0031 1.0031 1.1019 1.1019 1.4988 1.4988 7.2880 7.2880 7.7740 7.7740 7.7772 7.7772 8.6579 8.6579 k = 0.0000 0.0000 0.0000 ( 13199 PWs) bands (ev): -16.4281 -16.4281 -12.3429 -12.3429 -11.3608 -11.3608 -11.3587 -11.3587 -5.1772 -5.1772 -3.8325 -3.8325 -3.7549 -3.7549 -3.6564 -3.6564 -1.5342 -1.5342 -1.5022 -1.5022 -0.4742 -0.4742 0.5937 0.5937 0.6150 0.6150 0.9378 0.9378 1.0031 1.0031 1.1019 1.1019 1.4988 1.4988 7.2880 7.2880 7.7740 7.7740 7.7772 7.7772 8.6579 8.6579 k = 0.0121-0.0001-0.0122 ( 13191 PWs) bands (ev): -16.4281 -16.4281 -12.3427 -12.3426 -11.3610 -11.3610 -11.3589 -11.3589 -5.1779 -5.1763 -3.8346 -3.8314 -3.7547 -3.7547 -3.6579 -3.6573 -1.5356 -1.5316 -1.5016 -1.5016 -0.4738 -0.4706 0.5930 0.5931 0.6140 0.6149 0.9352 0.9402 0.9977 1.0059 1.1002 1.1004 1.4956 1.5072 7.2908 7.2911 7.7760 7.7764 7.7793 7.7794 8.6508 8.6605 k = 0.0242-0.0002-0.0244 ( 13189 PWs) bands (ev): -16.4280 -16.4280 -12.3419 -12.3419 -11.3616 -11.3614 -11.3593 -11.3593 -5.1785 -5.1753 -3.8375 -3.8313 -3.7540 -3.7539 -3.6617 -3.6606 -1.5358 -1.5279 -1.5002 -1.4997 -0.4696 -0.4633 0.5907 0.5912 0.6122 0.6137 0.9324 0.9424 0.9896 1.0064 1.0950 1.0967 1.4978 1.5202 7.2995 7.3001 7.7820 7.7829 7.7858 7.7858 8.6423 8.6582 k = 0.0364-0.0002-0.0366 ( 13179 PWs) bands (ev): -16.4279 -16.4279 -12.3408 -12.3406 -11.3627 -11.3624 -11.3600 -11.3598 -5.1790 -5.1743 -3.8415 -3.8325 -3.7530 -3.7528 -3.6677 -3.6660 -1.5347 -1.5231 -1.4981 -1.4963 -0.4616 -0.4522 0.5865 0.5882 0.6095 0.6116 0.9293 0.9444 0.9786 1.0043 1.0867 1.0919 1.5053 1.5372 7.3140 7.3149 7.7922 7.7936 7.7965 7.7967 8.6348 8.6541 k = 0.0485-0.0003-0.0488 ( 13177 PWs) bands (ev): -16.4278 -16.4278 -12.3391 -12.3389 -11.3642 -11.3638 -11.3607 -11.3604 -5.1794 -5.1731 -3.8467 -3.8352 -3.7516 -3.7511 -3.6755 -3.6731 -1.5324 -1.5172 -1.4954 -1.4911 -0.4500 -0.4378 0.5804 0.5841 0.6055 0.6089 0.9253 0.9462 0.9655 0.9990 1.0767 1.0869 1.5176 1.5574 7.3342 7.3354 7.8062 7.8082 7.8116 7.8120 8.6297 8.6509 k = 0.0606-0.0004-0.0610 ( 13177 PWs) bands (ev): -16.4276 -16.4276 -12.3369 -12.3368 -11.3663 -11.3658 -11.3615 -11.3611 -5.1796 -5.1720 -3.8534 -3.8399 -3.7500 -3.7491 -3.6846 -3.6813 -1.5290 -1.5102 -1.4921 -1.4840 -0.4351 -0.4201 0.5723 0.5789 0.6002 0.6059 0.9187 0.9469 0.9527 0.9899 1.0668 1.0824 1.5341 1.5804 7.3599 7.3613 7.8239 7.8264 7.8310 7.8316 8.6274 8.6498 k = 0.0727-0.0005-0.0732 ( 13173 PWs) bands (ev): -16.4274 -16.4274 -12.3343 -12.3341 -11.3689 -11.3683 -11.3623 -11.3619 -5.1797 -5.1708 -3.8620 -3.8470 -3.7484 -3.7467 -3.6945 -3.6899 -1.5248 -1.5022 -1.4879 -1.4748 -0.4171 -0.3996 0.5622 0.5726 0.5936 0.6027 0.9062 0.9410 0.9490 0.9773 1.0582 1.0784 1.5541 1.6055 7.3907 7.3923 7.8451 7.8480 7.8548 7.8557 8.6281 8.6514 k = 0.0848-0.0005-0.0854 ( 13171 PWs) bands (ev): -16.4272 -16.4272 -12.3313 -12.3310 -11.3720 -11.3712 -11.3633 -11.3628 -5.1796 -5.1695 -3.8730 -3.8573 -3.7468 -3.7440 -3.7044 -3.6979 -1.5199 -1.4940 -1.4818 -1.4634 -0.3963 -0.3767 0.5501 0.5646 0.5861 0.5992 0.8874 0.9355 0.9447 0.9658 1.0517 1.0750 1.5771 1.6326 7.4263 7.4282 7.8694 7.8728 7.8829 7.8841 8.6319 8.6560 k = 0.0969-0.0006-0.0976 ( 13167 PWs) bands (ev): -16.4269 -16.4269 -12.3278 -12.3275 -11.3754 -11.3746 -11.3644 -11.3639 -5.1795 -5.1684 -3.8869 -3.8711 -3.7458 -3.7411 -3.7136 -3.7045 -1.5148 -1.4877 -1.4715 -1.4496 -0.3734 -0.3516 0.5359 0.5545 0.5783 0.5954 0.8652 0.9247 0.9376 0.9625 1.0467 1.0719 1.6028 1.6614 7.4663 7.4684 7.8967 7.9005 7.9151 7.9167 8.6387 8.6635 k = 0.1091-0.0007-0.1098 ( 13167 PWs) bands (ev): -16.4267 -16.4267 -12.3238 -12.3235 -11.3793 -11.3784 -11.3656 -11.3650 -5.1792 -5.1672 -3.9039 -3.8888 -3.7455 -3.7381 -3.7214 -3.7090 -1.5095 -1.4831 -1.4568 -1.4335 -0.3485 -0.3250 0.5196 0.5419 0.5706 0.5915 0.8417 0.9036 0.9365 0.9637 1.0427 1.0690 1.6308 1.6919 7.5103 7.5125 7.9267 7.9308 7.9513 7.9533 8.6482 8.6738 k = 0.1212-0.0008-0.1220 ( 13163 PWs) bands (ev): -16.4263 -16.4263 -12.3194 -12.3191 -11.3835 -11.3825 -11.3670 -11.3663 -5.1789 -5.1662 -3.9242 -3.9102 -3.7463 -3.7352 -3.7273 -3.7112 -1.5042 -1.4793 -1.4389 -1.4150 -0.3223 -0.2972 0.5011 0.5266 0.5633 0.5873 0.8182 0.8801 0.9374 0.9664 1.0393 1.0662 1.6611 1.7241 7.5576 7.5599 7.9592 7.9636 7.9914 7.9939 8.6600 8.6865 k = 0.1333-0.0009-0.1342 ( 13169 PWs) bands (ev): -16.4260 -16.4260 -12.3147 -12.3143 -11.3880 -11.3870 -11.3685 -11.3677 -5.1785 -5.1652 -3.9477 -3.9351 -3.7479 -3.7334 -3.7299 -3.7115 -1.4989 -1.4757 -1.4180 -1.3941 -0.2952 -0.2688 0.4803 0.5085 0.5562 0.5830 0.7956 0.8564 0.9394 0.9697 1.0361 1.0633 1.6935 1.7579 7.6076 7.6099 7.9937 7.9984 8.0352 8.0383 8.6728 8.7010 k = 0.1454-0.0009-0.1463 ( 13163 PWs) bands (ev): -16.4257 -16.4257 -12.3095 -12.3091 -11.3929 -11.3918 -11.3701 -11.3693 -5.1780 -5.1644 -3.9739 -3.9629 -3.7499 -3.7348 -3.7276 -3.7105 -1.4936 -1.4722 -1.3945 -1.3708 -0.2676 -0.2400 0.4573 0.4879 0.5493 0.5786 0.7747 0.8338 0.9422 0.9736 1.0331 1.0603 1.7280 1.7935 7.6594 7.6616 8.0300 8.0349 8.0823 8.0861 8.6839 8.7158 k = 0.1575-0.0010-0.1585 ( 13155 PWs) bands (ev): -16.4253 -16.4253 -12.3040 -12.3036 -11.3980 -11.3968 -11.3718 -11.3709 -5.1775 -5.1637 -4.0026 -3.9931 -3.7518 -3.7359 -3.7245 -3.7088 -1.4882 -1.4687 -1.3683 -1.3453 -0.2400 -0.2115 0.4322 0.4649 0.5424 0.5739 0.7559 0.8130 0.9459 0.9780 1.0301 1.0572 1.7646 1.8308 7.7118 7.7137 8.0677 8.0730 8.1323 8.1369 8.6838 8.7275 k = 0.1696-0.0011-0.1707 ( 13159 PWs) bands (ev): -16.4249 -16.4249 -12.2981 -12.2977 -11.4033 -11.4021 -11.3736 -11.3727 -5.1770 -5.1631 -4.0334 -4.0252 -3.7534 -3.7362 -3.7213 -3.7068 -1.4828 -1.4651 -1.3397 -1.3176 -0.2127 -0.1835 0.4051 0.4395 0.5356 0.5690 0.7397 0.7945 0.9503 0.9830 1.0273 1.0540 1.8033 1.8701 7.7632 7.7648 8.1065 8.1121 8.1844 8.1900 8.6494 8.7240 k = 0.1818-0.0012-0.1829 ( 13159 PWs) bands (ev): -16.4245 -16.4245 -12.2919 -12.2914 -11.4088 -11.4076 -11.3756 -11.3746 -5.1765 -5.1628 -4.0657 -4.0587 -3.7546 -3.7359 -3.7182 -3.7047 -1.4773 -1.4615 -1.3088 -1.2878 -0.1863 -0.1566 0.3763 0.4122 0.5286 0.5637 0.7264 0.7788 0.9554 0.9883 1.0246 1.0507 1.8441 1.9112 7.8110 7.8130 8.1456 8.1517 8.2366 8.2440 8.5790 8.6779 k = 0.1939-0.0013-0.1951 ( 13165 PWs) bands (ev): -16.4241 -16.4241 -12.2854 -12.2849 -11.4145 -11.4132 -11.3777 -11.3767 -5.1760 -5.1626 -4.0994 -4.0931 -3.7555 -3.7352 -3.7152 -3.7028 -1.4716 -1.4577 -1.2757 -1.2561 -0.1609 -0.1311 0.3461 0.3832 0.5215 0.5578 0.7159 0.7661 0.9609 0.9939 1.0225 1.0474 1.8872 1.9543 7.8518 7.8555 8.1829 8.1903 8.2825 8.2951 8.5038 8.6028 k = 0.2060-0.0013-0.2073 ( 13161 PWs) bands (ev): -16.4236 -16.4236 -12.2787 -12.2782 -11.4203 -11.4190 -11.3799 -11.3788 -5.1755 -5.1627 -4.1341 -4.1280 -3.7562 -3.7342 -3.7123 -3.7012 -1.4659 -1.4537 -1.2406 -1.2227 -0.1368 -0.1073 0.3151 0.3529 0.5142 0.5513 0.7085 0.7566 0.9668 0.9992 1.0215 1.0444 1.9324 1.9994 7.8810 7.8879 8.2072 8.2227 8.3041 8.3330 8.4659 8.5384 k = 0.2181-0.0014-0.2195 ( 13163 PWs) bands (ev): -16.4232 -16.4232 -12.2717 -12.2712 -11.4262 -11.4248 -11.3822 -11.3811 -5.1751 -5.1629 -4.1696 -4.1631 -3.7567 -3.7329 -3.7097 -3.6999 -1.4599 -1.4495 -1.2038 -1.1876 -0.1144 -0.0855 0.2836 0.3217 0.5065 0.5441 0.7038 0.7502 0.9725 1.0033 1.0228 1.0420 1.9797 2.0464 7.8930 7.9037 8.1772 8.2295 8.3204 8.3464 8.4922 8.5266 k = 0.2302-0.0015-0.2317 ( 13159 PWs) bands (ev): -16.4228 -16.4228 -12.2645 -12.2640 -11.4321 -11.4307 -11.3846 -11.3834 -5.1747 -5.1634 -4.2054 -4.1981 -3.7571 -3.7316 -3.7073 -3.6990 -1.4539 -1.4450 -1.1653 -1.1511 -0.0939 -0.0662 0.2524 0.2902 0.4985 0.5360 0.7019 0.7468 0.9772 1.0056 1.0271 1.0411 2.0291 2.0954 7.8824 7.8945 8.1040 8.1797 8.3600 8.3712 8.5482 8.5670 k = 0.2423-0.0016-0.2439 ( 13163 PWs) bands (ev): -16.4224 -16.4224 -12.2571 -12.2566 -11.4380 -11.4366 -11.3871 -11.3859 -5.1744 -5.1641 -4.2413 -4.2328 -3.7574 -3.7302 -3.7052 -3.6985 -1.4476 -1.4403 -1.1255 -1.1134 -0.0755 -0.0498 0.2221 0.2589 0.4902 0.5272 0.7024 0.7461 0.9799 1.0067 1.0330 1.0435 2.0804 2.1462 7.8459 7.8519 8.0289 8.0981 8.4089 8.4152 8.6139 8.6271 k = 0.2545-0.0016-0.2561 ( 13159 PWs) bands (ev): -16.4219 -16.4219 -12.2496 -12.2491 -11.4439 -11.4425 -11.3897 -11.3885 -5.1742 -5.1650 -4.2769 -4.2672 -3.7578 -3.7288 -3.7034 -3.6983 -1.4412 -1.4353 -1.0846 -1.0748 -0.0595 -0.0370 0.1935 0.2283 0.4816 0.5178 0.7052 0.7479 0.9803 1.0068 1.0396 1.0507 2.1336 2.1987 7.7753 7.7872 7.9606 8.0085 8.4617 8.4663 8.6837 8.6902 k = 0.2666-0.0017-0.2683 ( 13157 PWs) bands (ev): -16.4215 -16.4215 -12.2421 -12.2415 -11.4497 -11.4483 -11.3924 -11.3912 -5.1741 -5.1661 -4.3121 -4.3010 -3.7583 -3.7275 -3.7021 -3.6983 -1.4345 -1.4301 -1.0428 -1.0353 -0.0464 -0.0284 0.1680 0.1992 0.4726 0.5079 0.7099 0.7517 0.9787 1.0053 1.0483 1.0610 2.1885 2.2528 7.6809 7.7091 7.8911 7.9173 8.5159 8.5198 8.7393 8.7557 k = 0.2787-0.0018-0.2805 ( 13161 PWs) bands (ev): -16.4211 -16.4211 -12.2344 -12.2339 -11.4555 -11.4541 -11.3951 -11.3939 -5.1741 -5.1673 -4.3465 -4.3340 -3.7589 -3.7263 -3.7016 -3.6981 -1.4278 -1.4245 -1.0004 -0.9954 -0.0372 -0.0252 0.1471 0.1725 0.4634 0.4975 0.7164 0.7573 0.9760 1.0025 1.0596 1.0731 2.2449 2.3082 7.5785 7.6197 7.8128 7.8270 8.5697 8.5733 8.7818 8.8172 k = 0.2908-0.0019-0.2927 ( 13155 PWs) bands (ev): -16.4207 -16.4207 -12.2268 -12.2262 -11.4610 -11.4596 -11.3979 -11.3967 -5.1742 -5.1687 -4.3799 -4.3662 -3.7596 -3.7254 -3.7021 -3.6974 -1.4209 -1.4187 -0.9577 -0.9550 -0.0350 -0.0263 0.1321 0.1497 0.4538 0.4867 0.7243 0.7644 0.9725 0.9989 1.0729 1.0864 2.3024 2.3646 7.4738 7.5244 7.7227 7.7403 8.6218 8.6256 8.8275 8.8611 k = 0.3029-0.0020-0.3049 ( 13153 PWs) bands (ev): -16.4203 -16.4203 -12.2192 -12.2187 -11.4664 -11.4651 -11.4008 -11.3996 -5.1745 -5.1703 -4.4123 -4.3973 -3.7605 -3.7249 -3.7031 -3.6965 -1.4139 -1.4127 -0.9160 -0.9136 -0.0443 -0.0284 0.1228 0.1328 0.4441 0.4757 0.7334 0.7727 0.9687 0.9948 1.0879 1.1008 2.3608 2.4217 7.3697 7.4270 7.6274 7.6525 8.6715 8.6757 8.8754 8.9048 k = 0.3151-0.0020-0.3171 ( 13145 PWs) bands (ev): -16.4200 -16.4200 -12.2117 -12.2112 -11.4716 -11.4703 -11.4037 -11.4024 -5.1748 -5.1719 -4.4433 -4.4273 -3.7615 -3.7249 -3.7041 -3.6958 -1.4069 -1.4064 -0.8758 -0.8711 -0.0611 -0.0352 0.1161 0.1250 0.4341 0.4645 0.7435 0.7820 0.9645 0.9904 1.1040 1.1160 2.4199 2.4793 7.2675 7.3299 7.5307 7.5625 8.7181 8.7230 8.9205 8.9465 k = 0.3272-0.0021-0.3293 ( 13144 PWs) bands (ev): -16.4196 -16.4196 -12.2043 -12.2038 -11.4766 -11.4753 -11.4066 -11.4054 -5.1754 -5.1735 -4.4730 -4.4560 -3.7626 -3.7257 -3.7049 -3.6951 -1.4002 -1.3996 -0.8364 -0.8287 -0.0821 -0.0479 0.1117 0.1250 0.4239 0.4532 0.7544 0.7921 0.9601 0.9858 1.1210 1.1319 2.4791 2.5369 7.1684 7.2349 7.4340 7.4712 8.7612 8.7670 8.9569 8.9790 k = 0.3393-0.0022-0.3415 ( 13144 PWs) bands (ev): -16.4193 -16.4193 -12.1972 -12.1967 -11.4812 -11.4800 -11.4095 -11.4083 -5.1762 -5.1749 -4.5010 -4.4834 -3.7638 -3.7272 -3.7053 -3.6946 -1.3937 -1.3926 -0.7977 -0.7869 -0.1053 -0.0651 0.1113 0.1281 0.4136 0.4418 0.7660 0.8028 0.9556 0.9812 1.1385 1.1483 2.5381 2.5940 7.0732 7.1431 7.3382 7.3800 8.8001 8.8069 8.9811 8.9979 k = 0.3514-0.0023-0.3537 ( 13144 PWs) bands (ev): -16.4190 -16.4190 -12.1902 -12.1897 -11.4856 -11.4844 -11.4123 -11.4112 -5.1776 -5.1760 -4.5273 -4.5093 -3.7651 -3.7295 -3.7054 -3.6942 -1.3872 -1.3857 -0.7601 -0.7460 -0.1295 -0.0852 0.1140 0.1329 0.4032 0.4304 0.7780 0.8139 0.9509 0.9765 1.1564 1.1650 2.5964 2.6503 6.9827 7.0553 7.2443 7.2898 8.8336 8.8414 8.9955 9.0076 k = 0.3635-0.0023-0.3659 ( 13142 PWs) bands (ev): -16.4187 -16.4187 -12.1836 -12.1831 -11.4897 -11.4886 -11.4151 -11.4140 -5.1792 -5.1768 -4.5519 -4.5336 -3.7664 -3.7323 -3.7050 -3.6940 -1.3807 -1.3789 -0.7237 -0.7062 -0.1539 -0.1068 0.1187 0.1384 0.3929 0.4191 0.7902 0.8252 0.9462 0.9718 1.1742 1.1817 2.6536 2.7051 6.8975 6.9724 7.1529 7.2018 8.8600 8.8689 9.0059 9.0149 k = 0.3756-0.0024-0.3781 ( 13150 PWs) bands (ev): -16.4184 -16.4184 -12.1773 -12.1769 -11.4935 -11.4924 -11.4179 -11.4168 -5.1807 -5.1776 -4.5745 -4.5563 -3.7677 -3.7357 -3.7045 -3.6938 -1.3744 -1.3724 -0.6887 -0.6677 -0.1781 -0.1290 0.1246 0.1445 0.3826 0.4078 0.8025 0.8367 0.9415 0.9672 1.1919 1.1983 2.7092 2.7580 6.8182 6.8951 7.0648 7.1167 8.8780 8.8874 9.0168 9.0242 k = 0.3878-0.0025-0.3903 ( 13162 PWs) bands (ev): -16.4181 -16.4181 -12.1714 -12.1710 -11.4969 -11.4959 -11.4205 -11.4194 -5.1822 -5.1785 -4.5950 -4.5773 -3.7689 -3.7393 -3.7038 -3.6938 -1.3683 -1.3662 -0.6551 -0.6308 -0.2017 -0.1513 0.1312 0.1508 0.3724 0.3967 0.8146 0.8480 0.9367 0.9627 1.2091 1.2145 2.7625 2.8083 6.7454 6.8237 6.9808 7.0354 8.8876 8.8970 9.0303 9.0366 k = 0.3999-0.0026-0.4025 ( 13166 PWs) bands (ev): -16.4179 -16.4179 -12.1659 -12.1656 -11.5000 -11.4991 -11.4229 -11.4220 -5.1836 -5.1795 -4.6135 -4.5966 -3.7700 -3.7430 -3.7030 -3.6938 -1.3625 -1.3604 -0.6232 -0.5955 -0.2247 -0.1734 0.1382 0.1573 0.3626 0.3858 0.8263 0.8590 0.9320 0.9582 1.2255 1.2301 2.8131 2.8555 6.6798 6.7588 6.9018 6.9586 8.8906 8.8995 9.0452 9.0506 k = 0.4120-0.0027-0.4147 ( 13174 PWs) bands (ev): -16.4177 -16.4177 -12.1610 -12.1606 -11.5028 -11.5019 -11.4252 -11.4243 -5.1848 -5.1805 -4.6299 -4.6140 -3.7709 -3.7468 -3.7022 -3.6939 -1.3570 -1.3550 -0.5929 -0.5621 -0.2469 -0.1950 0.1455 0.1638 0.3531 0.3752 0.8375 0.8695 0.9274 0.9540 1.2408 1.2446 2.8604 2.8989 6.6217 6.7007 6.8286 6.8870 8.8894 8.8975 9.0592 9.0640 k = 0.4241-0.0027-0.4268 ( 13172 PWs) bands (ev): -16.4175 -16.4175 -12.1565 -12.1562 -11.5051 -11.5044 -11.4272 -11.4265 -5.1857 -5.1815 -4.6440 -4.6295 -3.7716 -3.7505 -3.7013 -3.6941 -1.3521 -1.3501 -0.5643 -0.5307 -0.2682 -0.2163 0.1528 0.1702 0.3443 0.3649 0.8479 0.8795 0.9228 0.9499 1.2549 1.2580 2.9036 2.9380 6.5718 6.6495 6.7623 6.8214 8.8861 8.8932 9.0706 9.0748 k = 0.4362-0.0028-0.4390 ( 13170 PWs) bands (ev): -16.4174 -16.4174 -12.1527 -12.1524 -11.5071 -11.5065 -11.4290 -11.4284 -5.1865 -5.1825 -4.6558 -4.6431 -3.7720 -3.7541 -3.7005 -3.6944 -1.3476 -1.3459 -0.5374 -0.5015 -0.2887 -0.2372 0.1602 0.1762 0.3363 0.3552 0.8576 0.8888 0.9184 0.9460 1.2675 1.2700 2.9423 2.9720 6.5304 6.6051 6.7040 6.7623 8.8818 8.8879 9.0786 9.0823 k = 0.4483-0.0029-0.4512 ( 13172 PWs) bands (ev): -16.4172 -16.4172 -12.1494 -12.1492 -11.5087 -11.5082 -11.4306 -11.4300 -5.1870 -5.1835 -4.6654 -4.6547 -3.7721 -3.7574 -3.6997 -3.6947 -1.3438 -1.3424 -0.5122 -0.4746 -0.3079 -0.2577 0.1673 0.1815 0.3295 0.3461 0.8663 0.8971 0.9141 0.9422 1.2782 1.2802 2.9759 3.0006 6.4979 6.5667 6.6555 6.7105 8.8775 8.8826 9.0834 9.0864 k = 0.4605-0.0030-0.4634 ( 13178 PWs) bands (ev): -16.4171 -16.4171 -12.1468 -12.1467 -11.5100 -11.5096 -11.4318 -11.4314 -5.1873 -5.1844 -4.6727 -4.6642 -3.7718 -3.7605 -3.6989 -3.6951 -1.3407 -1.3395 -0.4887 -0.4509 -0.3253 -0.2779 0.1740 0.1859 0.3240 0.3378 0.8740 0.9039 0.9105 0.9384 1.2870 1.2885 3.0037 3.0231 6.4746 6.5336 6.6184 6.6665 8.8738 8.8777 9.0856 9.0880 k = 0.4726-0.0031-0.4756 ( 13176 PWs) bands (ev): -16.4171 -16.4171 -12.1449 -12.1448 -11.5109 -11.5106 -11.4327 -11.4324 -5.1874 -5.1853 -4.6776 -4.6716 -3.7712 -3.7633 -3.6982 -3.6955 -1.3383 -1.3375 -0.4669 -0.4320 -0.3391 -0.2975 0.1799 0.1888 0.3204 0.3306 0.8809 0.9039 0.9130 0.9346 1.2937 1.2947 3.0255 3.0391 6.4607 6.5053 6.5941 6.6310 8.8709 8.8737 9.0863 9.0879 k = 0.4847-0.0031-0.4878 ( 13176 PWs) bands (ev): -16.4170 -16.4170 -12.1436 -12.1436 -11.5115 -11.5113 -11.4332 -11.4331 -5.1872 -5.1860 -4.6803 -4.6769 -3.7701 -3.7657 -3.6975 -3.6960 -1.3367 -1.3362 -0.4474 -0.4222 -0.3452 -0.3163 0.1848 0.1901 0.3189 0.3249 0.8870 0.8998 0.9185 0.9305 1.2981 1.2987 3.0407 3.0483 6.4559 6.4822 6.5826 6.6045 8.8692 8.8708 9.0864 9.0873 k = 0.4968-0.0032-0.5000 ( 13160 PWs) bands (ev): -16.4170 -16.4170 -12.1431 -12.1430 -11.5117 -11.5117 -11.4334 -11.4334 -5.1869 -5.1866 -4.6806 -4.6799 -3.7687 -3.7678 -3.6969 -3.6966 -1.3359 -1.3358 -0.4314 -0.4254 -0.3396 -0.3328 0.1883 0.1894 0.3196 0.3209 0.8925 0.8951 0.9237 0.9262 1.3002 1.3003 3.0490 3.0506 6.4601 6.4657 6.5831 6.5878 8.8688 8.8691 9.0865 9.0866 k = 0.5032 0.4936-0.0064 ( 13160 PWs) bands (ev): -16.4170 -16.4170 -12.1431 -12.1430 -11.5117 -11.5117 -11.4334 -11.4334 -5.1869 -5.1866 -4.6806 -4.6799 -3.7687 -3.7678 -3.6969 -3.6966 -1.3359 -1.3358 -0.4314 -0.4254 -0.3396 -0.3328 0.1883 0.1894 0.3196 0.3209 0.8925 0.8951 0.9237 0.9262 1.3002 1.3003 3.0490 3.0506 6.4601 6.4657 6.5831 6.5878 8.8688 8.8691 9.0865 9.0866 k = 0.5000 0.4968-0.0064 ( 13162 PWs) bands (ev): -16.4170 -16.4170 -12.1430 -12.1430 -11.5117 -11.5117 -11.4334 -11.4334 -5.1868 -5.1868 -4.6803 -4.6803 -3.7682 -3.7682 -3.6967 -3.6967 -1.3358 -1.3358 -0.4281 -0.4281 -0.3364 -0.3364 0.1889 0.1889 0.3202 0.3202 0.8938 0.8938 0.9249 0.9249 1.3003 1.3003 3.0501 3.0501 6.4626 6.4626 6.5851 6.5851 8.8689 8.8689 9.0865 9.0865 k = 0.5000 0.4968-0.0064 ( 13162 PWs) bands (ev): -16.4170 -16.4170 -12.1430 -12.1430 -11.5117 -11.5117 -11.4334 -11.4334 -5.1868 -5.1868 -4.6803 -4.6803 -3.7682 -3.7682 -3.6967 -3.6967 -1.3358 -1.3358 -0.4281 -0.4281 -0.3364 -0.3364 0.1889 0.1889 0.3202 0.3202 0.8938 0.8938 0.9249 0.9249 1.3003 1.3003 3.0501 3.0501 6.4626 6.4626 6.5851 6.5851 8.8689 8.8689 9.0865 9.0865 k = 0.5001 0.4969 0.0106 ( 13170 PWs) bands (ev): -16.4170 -16.4170 -12.1428 -12.1428 -11.5117 -11.5117 -11.4336 -11.4336 -5.1870 -5.1869 -4.6820 -4.6820 -3.7685 -3.7685 -3.6975 -3.6970 -1.3329 -1.3327 -0.4284 -0.4261 -0.3368 -0.3359 0.1868 0.1900 0.3184 0.3206 0.8946 0.8952 0.9253 0.9270 1.2999 1.3008 3.0496 3.0527 6.4610 6.4625 6.5835 6.5841 8.8468 8.8494 9.0968 9.1019 k = 0.5002 0.4970 0.0276 ( 13176 PWs) bands (ev): -16.4170 -16.4170 -12.1421 -12.1420 -11.5116 -11.5116 -11.4342 -11.4341 -5.1877 -5.1874 -4.6869 -4.6868 -3.7694 -3.7693 -3.6993 -3.6982 -1.3239 -1.3236 -0.4270 -0.4224 -0.3369 -0.3351 0.1840 0.1903 0.3154 0.3196 0.8977 0.8989 0.9282 0.9315 1.2997 1.3014 3.0512 3.0573 6.4575 6.4607 6.5795 6.5807 8.7945 8.7978 9.1236 9.1316 k = 0.5003 0.4971 0.0446 ( 13172 PWs) bands (ev): -16.4169 -16.4169 -12.1410 -12.1409 -11.5115 -11.5115 -11.4351 -11.4349 -5.1888 -5.1883 -4.6949 -4.6948 -3.7708 -3.7706 -3.7021 -3.7005 -1.3092 -1.3086 -0.4239 -0.4171 -0.3368 -0.3341 0.1803 0.1897 0.3112 0.3174 0.9030 0.9047 0.9335 0.9382 1.2996 1.3021 3.0549 3.0641 6.4523 6.4570 6.5731 6.5748 8.7252 8.7283 9.1538 9.1627 k = 0.5004 0.4972 0.0617 ( 13170 PWs) bands (ev): -16.4168 -16.4168 -12.1394 -12.1392 -11.5114 -11.5113 -11.4363 -11.4360 -5.1902 -5.1895 -4.7059 -4.7058 -3.7727 -3.7725 -3.7057 -3.7037 -1.2889 -1.2880 -0.4193 -0.4103 -0.3365 -0.3329 0.1758 0.1882 0.3060 0.3140 0.9102 0.9126 0.9411 0.9472 1.2997 1.3030 3.0607 3.0729 6.4453 6.4517 6.5644 6.5666 8.6452 8.6479 9.1815 9.1899 k = 0.5005 0.4973 0.0787 ( 13168 PWs) bands (ev): -16.4168 -16.4168 -12.1374 -12.1372 -11.5112 -11.5111 -11.4378 -11.4375 -5.1920 -5.1912 -4.7197 -4.7196 -3.7751 -3.7748 -3.7103 -3.7078 -1.2632 -1.2620 -0.4132 -0.4022 -0.3358 -0.3313 0.1708 0.1860 0.2998 0.3094 0.9194 0.9223 0.9508 0.9581 1.2998 1.3040 3.0688 3.0839 6.4365 6.4445 6.5535 6.5562 8.5574 8.5596 9.2052 9.2116 k = 0.5007 0.4974 0.0957 ( 13170 PWs) bands (ev): -16.4166 -16.4166 -12.1350 -12.1347 -11.5110 -11.5109 -11.4397 -11.4393 -5.1941 -5.1931 -4.7359 -4.7359 -3.7780 -3.7777 -3.7157 -3.7128 -1.2326 -1.2311 -0.4058 -0.3929 -0.3346 -0.3294 0.1652 0.1831 0.2929 0.3038 0.9303 0.9337 0.9627 0.9708 1.3001 1.3052 3.0790 3.0970 6.4260 6.4357 6.5407 6.5437 8.4632 8.4650 9.2240 9.2274 k = 0.5008 0.4975 0.1127 ( 13166 PWs) bands (ev): -16.4165 -16.4165 -12.1322 -12.1318 -11.5107 -11.5106 -11.4418 -11.4414 -5.1965 -5.1954 -4.7545 -4.7544 -3.7813 -3.7809 -3.7219 -3.7185 -1.1976 -1.1956 -0.3973 -0.3830 -0.3327 -0.3270 0.1592 0.1797 0.2855 0.2974 0.9428 0.9466 0.9763 0.9851 1.3005 1.3065 3.0914 3.1122 6.4138 6.4250 6.5261 6.5295 8.3636 8.3651 9.2361 9.2378 k = 0.5009 0.4977 0.1298 ( 13166 PWs) bands (ev): -16.4164 -16.4164 -12.1290 -12.1286 -11.5104 -11.5103 -11.4443 -11.4437 -5.1992 -5.1979 -4.7749 -4.7748 -3.7849 -3.7846 -3.7287 -3.7250 -1.1586 -1.1560 -0.3880 -0.3728 -0.3297 -0.3238 0.1529 0.1757 0.2776 0.2903 0.9566 0.9608 0.9916 1.0007 1.3010 1.3079 3.1061 3.1295 6.3998 6.4127 6.5100 6.5135 8.2591 8.2606 9.2385 9.2438 k = 0.5010 0.4978 0.1468 ( 13157 PWs) bands (ev): -16.4163 -16.4163 -12.1254 -12.1250 -11.5101 -11.5100 -11.4470 -11.4464 -5.2021 -5.2007 -4.7970 -4.7968 -3.7890 -3.7886 -3.7361 -3.7321 -1.1161 -1.1128 -0.3783 -0.3634 -0.3250 -0.3197 0.1464 0.1713 0.2695 0.2827 0.9716 0.9760 1.0083 1.0174 1.3017 1.3095 3.1231 3.1490 6.3842 6.3987 6.4928 6.4962 8.1505 8.1519 9.2330 9.2418 k = 0.5011 0.4979 0.1638 ( 13158 PWs) bands (ev): -16.4161 -16.4161 -12.1215 -12.1211 -11.5098 -11.5097 -11.4499 -11.4493 -5.2052 -5.2037 -4.8203 -4.8201 -3.7933 -3.7928 -3.7439 -3.7398 -1.0707 -1.0666 -0.3689 -0.3555 -0.3179 -0.3139 0.1400 0.1665 0.2612 0.2747 0.9875 0.9921 1.0261 1.0350 1.3024 1.3113 3.1424 3.1707 6.3671 6.3830 6.4745 6.4777 8.0381 8.0397 9.2200 9.2311 k = 0.5012 0.4980 0.1808 ( 13161 PWs) bands (ev): -16.4159 -16.4159 -12.1174 -12.1169 -11.5094 -11.5093 -11.4530 -11.4524 -5.2085 -5.2068 -4.8446 -4.8443 -3.7978 -3.7974 -3.7522 -3.7479 -1.0230 -1.0179 -0.3603 -0.3498 -0.3089 -0.3055 0.1336 0.1616 0.2530 0.2664 1.0041 1.0090 1.0447 1.0532 1.3033 1.3132 3.1641 3.1946 6.3485 6.3657 6.4556 6.4583 7.9225 7.9245 9.2006 9.2130 k = 0.5013 0.4981 0.1978 ( 13156 PWs) bands (ev): -16.4158 -16.4158 -12.1130 -12.1125 -11.5090 -11.5089 -11.4564 -11.4557 -5.2119 -5.2101 -4.8695 -4.8691 -3.8026 -3.8021 -3.7607 -3.7563 -0.9735 -0.9674 -0.3531 -0.3456 -0.2989 -0.2940 0.1275 0.1565 0.2448 0.2580 1.0213 1.0263 1.0640 1.0718 1.3044 1.3153 3.1881 3.2206 6.3286 6.3470 6.4362 6.4382 7.8044 7.8069 9.1768 9.1893 k = 0.5014 0.4982 0.2149 ( 13154 PWs) bands (ev): -16.4156 -16.4156 -12.1084 -12.1078 -11.5086 -11.5085 -11.4599 -11.4592 -5.2154 -5.2135 -4.8947 -4.8941 -3.8075 -3.8070 -3.7694 -3.7649 -0.9229 -0.9154 -0.3472 -0.3424 -0.2873 -0.2808 0.1217 0.1513 0.2369 0.2495 1.0387 1.0439 1.0836 1.0906 1.3056 1.3176 3.2144 3.2487 6.3076 6.3271 6.4163 6.4179 7.6844 7.6875 9.1504 9.1625 k = 0.5015 0.4983 0.2319 ( 13149 PWs) bands (ev): -16.4154 -16.4154 -12.1036 -12.1031 -11.5082 -11.5081 -11.4635 -11.4628 -5.2188 -5.2168 -4.9199 -4.9192 -3.8124 -3.8119 -3.7782 -3.7737 -0.8716 -0.8627 -0.3427 -0.3396 -0.2745 -0.2670 0.1165 0.1461 0.2293 0.2412 1.0563 1.0615 1.1034 1.1094 1.3070 1.3200 3.2430 3.2788 6.2857 6.3061 6.3958 6.3979 7.5631 7.5673 9.1231 9.1345 k = 0.5016 0.4984 0.2489 ( 13152 PWs) bands (ev): -16.4152 -16.4152 -12.0988 -12.0982 -11.5078 -11.5077 -11.4672 -11.4665 -5.2223 -5.2202 -4.9449 -4.9441 -3.8174 -3.8169 -3.7869 -3.7825 -0.8204 -0.8098 -0.3392 -0.3369 -0.2607 -0.2534 0.1118 0.1410 0.2221 0.2331 1.0737 1.0791 1.1230 1.1279 1.3085 1.3227 3.2739 3.3109 6.2631 6.2844 6.3747 6.3782 7.4413 7.4469 9.0962 9.1068 k = 0.5018 0.4985 0.2659 ( 13154 PWs) bands (ev): -16.4150 -16.4150 -12.0939 -12.0933 -11.5075 -11.5072 -11.4710 -11.4702 -5.2257 -5.2235 -4.9693 -4.9684 -3.8223 -3.8219 -3.7955 -3.7912 -0.7696 -0.7571 -0.3364 -0.3342 -0.2466 -0.2404 0.1080 0.1361 0.2153 0.2253 1.0908 1.0965 1.1422 1.1460 1.3103 1.3255 3.3068 3.3448 6.2401 6.2624 6.3534 6.3589 7.3200 7.3273 9.0706 9.0805 k = 0.5019 0.4986 0.2829 ( 13146 PWs) bands (ev): -16.4148 -16.4148 -12.0890 -12.0884 -11.5071 -11.5068 -11.4747 -11.4740 -5.2289 -5.2266 -4.9931 -4.9919 -3.8272 -3.8267 -3.8039 -3.7998 -0.7199 -0.7054 -0.3339 -0.3316 -0.2326 -0.2284 0.1050 0.1314 0.2091 0.2179 1.1074 1.1133 1.1608 1.1635 1.3124 1.3285 3.3416 3.3802 6.2169 6.2402 6.3322 6.3398 7.2002 7.2096 9.0472 9.0564 k = 0.5020 0.4987 0.3000 ( 13148 PWs) bands (ev): -16.4147 -16.4147 -12.0841 -12.0836 -11.5067 -11.5064 -11.4785 -11.4778 -5.2320 -5.2296 -5.0158 -5.0146 -3.8319 -3.8314 -3.8120 -3.8081 -0.6716 -0.6549 -0.3317 -0.3291 -0.2194 -0.2178 0.1029 0.1270 0.2034 0.2112 1.1234 1.1295 1.1786 1.1802 1.3148 1.3318 3.3781 3.4168 6.1938 6.2183 6.3111 6.3209 7.0828 7.0948 9.0264 9.0350 k = 0.5021 0.4989 0.3170 ( 13151 PWs) bands (ev): -16.4145 -16.4145 -12.0794 -12.0789 -11.5063 -11.5061 -11.4821 -11.4814 -5.2349 -5.2324 -5.0374 -5.0361 -3.8364 -3.8360 -3.8197 -3.8160 -0.6253 -0.6062 -0.3295 -0.3268 -0.2095 -0.2065 0.1018 0.1230 0.1984 0.2051 1.1385 1.1448 1.1951 1.1960 1.3176 1.3352 3.4159 3.4543 6.1710 6.1969 6.2902 6.3023 6.9691 6.9842 9.0084 9.0165 k = 0.5022 0.4990 0.3340 ( 13145 PWs) bands (ev): -16.4143 -16.4143 -12.0749 -12.0744 -11.5060 -11.5057 -11.4856 -11.4849 -5.2374 -5.2350 -5.0577 -5.0562 -3.8406 -3.8402 -3.8270 -3.8235 -0.5811 -0.5597 -0.3274 -0.3248 -0.2026 -0.1956 0.1015 0.1194 0.1939 0.1999 1.1526 1.1591 1.2100 1.2111 1.3209 1.3388 3.4545 3.4922 6.1488 6.1764 6.2696 6.2838 6.8604 6.8791 8.9936 9.0012 k = 0.5023 0.4991 0.3510 ( 13135 PWs) bands (ev): -16.4142 -16.4142 -12.0706 -12.0701 -11.5057 -11.5054 -11.4889 -11.4883 -5.2397 -5.2372 -5.0765 -5.0749 -3.8446 -3.8442 -3.8337 -3.8305 -0.5395 -0.5159 -0.3253 -0.3229 -0.1980 -0.1864 0.1019 0.1164 0.1901 0.1957 1.1655 1.1722 1.2234 1.2250 1.3246 1.3424 3.4935 3.5299 6.1274 6.1568 6.2492 6.2652 6.7584 6.7808 8.9819 8.9891 k = 0.5024 0.4992 0.3680 ( 13142 PWs) bands (ev): -16.4140 -16.4140 -12.0666 -12.0661 -11.5055 -11.5051 -11.4920 -11.4914 -5.2416 -5.2392 -5.0937 -5.0920 -3.8482 -3.8479 -3.8397 -3.8369 -0.5007 -0.4750 -0.3232 -0.3211 -0.1956 -0.1793 0.1027 0.1140 0.1871 0.1925 1.1772 1.1839 1.2354 1.2373 1.3287 1.3461 3.5321 3.5666 6.1068 6.1384 6.2291 6.2463 6.6648 6.6911 8.9733 8.9801 k = 0.5025 0.4993 0.3851 ( 13147 PWs) bands (ev): -16.4139 -16.4139 -12.0630 -12.0625 -11.5053 -11.5048 -11.4948 -11.4942 -5.2432 -5.2408 -5.1091 -5.1074 -3.8515 -3.8512 -3.8451 -3.8426 -0.4648 -0.4374 -0.3213 -0.3196 -0.1952 -0.1746 0.1037 0.1121 0.1849 0.1902 1.1876 1.1941 1.2460 1.2480 1.3333 1.3496 3.5695 3.6016 6.0874 6.1212 6.2095 6.2267 6.5817 6.6111 8.9678 8.9741 k = 0.5026 0.4994 0.4021 ( 13143 PWs) bands (ev): -16.4138 -16.4138 -12.0597 -12.0594 -11.5051 -11.5046 -11.4973 -11.4967 -5.2444 -5.2422 -5.1226 -5.1209 -3.8543 -3.8541 -3.8498 -3.8477 -0.4320 -0.4037 -0.3194 -0.3183 -0.1967 -0.1725 0.1046 0.1107 0.1836 0.1887 1.1966 1.2027 1.2551 1.2570 1.3381 1.3528 3.6049 3.6337 6.0695 6.1051 6.1905 6.2062 6.5113 6.5424 8.9650 8.9709 k = 0.5027 0.4995 0.4191 ( 13135 PWs) bands (ev): -16.4137 -16.4137 -12.0570 -12.0567 -11.5051 -11.5045 -11.4993 -11.4987 -5.2452 -5.2432 -5.1340 -5.1325 -3.8567 -3.8565 -3.8537 -3.8520 -0.4025 -0.3744 -0.3179 -0.3169 -0.1994 -0.1731 0.1052 0.1097 0.1832 0.1879 1.2042 1.2097 1.2628 1.2643 1.3429 1.3555 3.6371 3.6620 6.0533 6.0895 6.1726 6.1852 6.4551 6.4855 8.9646 8.9700 k = 0.5029 0.4996 0.4361 ( 13139 PWs) bands (ev): -16.4136 -16.4136 -12.0547 -12.0545 -11.5051 -11.5045 -11.5009 -11.5003 -5.2457 -5.2440 -5.1433 -5.1419 -3.8587 -3.8585 -3.8567 -3.8555 -0.3763 -0.3505 -0.3171 -0.3150 -0.2028 -0.1762 0.1057 0.1090 0.1836 0.1874 1.2103 1.2150 1.2689 1.2700 1.3474 1.3576 3.6650 3.6854 6.0399 6.0742 6.1567 6.1651 6.4140 6.4408 8.9662 8.9708 k = 0.5030 0.4997 0.4531 ( 13145 PWs) bands (ev): -16.4136 -16.4136 -12.0530 -12.0528 -11.5053 -11.5048 -11.5019 -11.5014 -5.2459 -5.2446 -5.1502 -5.1491 -3.8602 -3.8599 -3.8590 -3.8582 -0.3538 -0.3335 -0.3167 -0.3126 -0.2054 -0.1814 0.1061 0.1084 0.1843 0.1870 1.2151 1.2186 1.2736 1.2742 1.3515 1.3589 3.6877 3.7028 6.0301 6.0589 6.1438 6.1486 6.3868 6.4076 8.9688 8.9725 k = 0.5031 0.4998 0.4702 ( 13155 PWs) bands (ev): -16.4135 -16.4135 -12.0518 -12.0517 -11.5054 -11.5051 -11.5023 -11.5020 -5.2459 -5.2450 -5.1547 -5.1540 -3.8612 -3.8609 -3.8604 -3.8600 -0.3354 -0.3241 -0.3168 -0.3108 -0.2057 -0.1884 0.1065 0.1077 0.1853 0.1867 1.2185 1.2208 1.2767 1.2770 1.3547 1.3594 3.7041 3.7135 6.0254 6.0448 6.1351 6.1373 6.3719 6.3851 8.9717 8.9742 k = 0.5032 0.4999 0.4872 ( 13170 PWs) bands (ev): -16.4135 -16.4135 -12.0513 -12.0513 -11.5055 -11.5054 -11.5024 -11.5024 -5.2458 -5.2454 -5.1566 -5.1564 -3.8616 -3.8614 -3.8610 -3.8610 -0.3221 -0.3201 -0.3173 -0.3126 -0.2028 -0.1959 0.1070 0.1071 0.1862 0.1862 1.2205 1.2214 1.2782 1.2782 1.3571 1.3588 3.7134 3.7169 6.0267 6.0339 6.1315 6.1315 6.3675 6.3723 8.9739 8.9748 k = 0.5032 0.4999 0.4872 ( 13170 PWs) bands (ev): -16.4135 -16.4135 -12.0513 -12.0513 -11.5055 -11.5054 -11.5024 -11.5024 -5.2458 -5.2454 -5.1566 -5.1564 -3.8616 -3.8614 -3.8610 -3.8610 -0.3221 -0.3201 -0.3173 -0.3126 -0.2028 -0.1959 0.1070 0.1071 0.1862 0.1862 1.2205 1.2214 1.2782 1.2782 1.3571 1.3588 3.7134 3.7169 6.0267 6.0339 6.1315 6.1315 6.3675 6.3723 8.9739 8.9748 k = 0.5000 0.4968 0.4936 ( 13170 PWs) bands (ev): -16.4135 -16.4135 -12.0512 -12.0512 -11.5055 -11.5055 -11.5024 -11.5024 -5.2456 -5.2456 -5.1568 -5.1568 -3.8615 -3.8615 -3.8611 -3.8611 -0.3192 -0.3192 -0.3159 -0.3159 -0.1997 -0.1997 0.1070 0.1070 0.1862 0.1862 1.2211 1.2211 1.2784 1.2784 1.3581 1.3581 3.7159 3.7159 6.0297 6.0297 6.1310 6.1310 6.3689 6.3689 8.9746 8.9746 k = 0.5000-0.0032-0.0032 ( 13140 PWs) bands (ev): -16.4217 -16.4217 -12.2485 -12.2485 -11.4814 -11.4814 -11.3562 -11.3562 -5.1610 -5.1610 -4.2114 -4.2114 -3.7021 -3.7021 -3.6998 -3.6998 -1.4878 -1.4878 -1.2499 -1.2499 -0.1948 -0.1948 0.3267 0.3267 0.5557 0.5557 0.8209 0.8209 0.9212 0.9212 0.9913 0.9913 2.2751 2.2751 6.9098 6.9098 8.3641 8.3641 8.6060 8.6060 9.1651 9.1651 k = 0.5002 0.0089 0.0088 ( 13146 PWs) bands (ev): -16.4217 -16.4217 -12.2483 -12.2483 -11.4814 -11.4814 -11.3565 -11.3565 -5.1611 -5.1610 -4.2139 -4.2124 -3.7028 -3.7022 -3.7009 -3.6983 -1.4865 -1.4863 -1.2484 -1.2477 -0.1954 -0.1950 0.3254 0.3266 0.5545 0.5550 0.8200 0.8224 0.9215 0.9219 0.9918 0.9923 2.2749 2.2780 6.9080 6.9089 8.3661 8.3670 8.6074 8.6077 9.1636 9.1657 k = 0.5003 0.0210 0.0209 ( 13148 PWs) bands (ev): -16.4217 -16.4217 -12.2475 -12.2475 -11.4816 -11.4815 -11.3571 -11.3571 -5.1614 -5.1613 -4.2201 -4.2171 -3.7039 -3.7034 -3.7011 -3.6967 -1.4821 -1.4818 -1.2431 -1.2417 -0.1968 -0.1960 0.3228 0.3251 0.5513 0.5524 0.8198 0.8245 0.9229 0.9236 0.9939 0.9949 2.2775 2.2836 6.9036 6.9054 8.3728 8.3747 8.6119 8.6124 9.1591 9.1644 k = 0.5005 0.0331 0.0329 ( 13150 PWs) bands (ev): -16.4216 -16.4216 -12.2462 -12.2462 -11.4818 -11.4817 -11.3583 -11.3582 -5.1618 -5.1616 -4.2298 -4.2254 -3.7055 -3.7050 -3.7013 -3.6953 -1.4749 -1.4744 -1.2341 -1.2320 -0.1990 -0.1977 0.3189 0.3223 0.5463 0.5480 0.8203 0.8273 0.9252 0.9262 0.9976 0.9991 2.2827 2.2919 6.8967 6.8992 8.3840 8.3869 8.6193 8.6202 9.1456 9.1567 k = 0.5006 0.0452 0.0449 ( 13150 PWs) bands (ev): -16.4215 -16.4215 -12.2444 -12.2444 -11.4820 -11.4819 -11.3598 -11.3598 -5.1624 -5.1622 -4.2428 -4.2371 -3.7073 -3.7067 -3.7016 -3.6940 -1.4647 -1.4640 -1.2216 -1.2189 -0.2017 -0.2002 0.3139 0.3183 0.5395 0.5418 0.8216 0.8306 0.9286 0.9297 1.0027 1.0048 2.2907 2.3028 6.8872 6.8906 8.3994 8.4034 8.6295 8.6308 9.1165 9.1344 k = 0.5008 0.0574 0.0570 ( 13148 PWs) bands (ev): -16.4214 -16.4214 -12.2421 -12.2420 -11.4824 -11.4823 -11.3617 -11.3617 -5.1632 -5.1629 -4.2590 -4.2521 -3.7093 -3.7087 -3.7022 -3.6930 -1.4517 -1.4508 -1.2056 -1.2024 -0.2051 -0.2033 0.3077 0.3131 0.5309 0.5339 0.8237 0.8345 0.9328 0.9341 1.0092 1.0120 2.3014 2.3163 6.8753 6.8796 8.4186 8.4238 8.6423 8.6440 9.0717 9.0936 k = 0.5009 0.0695 0.0690 ( 13158 PWs) bands (ev): -16.4212 -16.4212 -12.2393 -12.2392 -11.4828 -11.4826 -11.3641 -11.3641 -5.1642 -5.1638 -4.2782 -4.2702 -3.7115 -3.7110 -3.7030 -3.6921 -1.4358 -1.4348 -1.1865 -1.1830 -0.2089 -0.2070 0.3007 0.3070 0.5207 0.5244 0.8267 0.8390 0.9380 0.9393 1.0170 1.0205 2.3147 2.3322 6.8611 6.8663 8.4408 8.4475 8.6570 8.6593 9.0151 9.0383 k = 0.5011 0.0816 0.0811 ( 13142 PWs) bands (ev): -16.4211 -16.4211 -12.2360 -12.2359 -11.4832 -11.4831 -11.3669 -11.3668 -5.1654 -5.1648 -4.3001 -4.2911 -3.7141 -3.7136 -3.7039 -3.6916 -1.4173 -1.4161 -1.1645 -1.1607 -0.2131 -0.2111 0.2928 0.3000 0.5090 0.5135 0.8307 0.8443 0.9440 0.9453 1.0261 1.0302 2.3305 2.3506 6.8448 6.8509 8.4652 8.4737 8.6722 8.6755 8.9505 8.9730 k = 0.5012 0.0937 0.0931 ( 13153 PWs) bands (ev): -16.4209 -16.4209 -12.2323 -12.2322 -11.4837 -11.4836 -11.3700 -11.3700 -5.1669 -5.1660 -4.3245 -4.3147 -3.7171 -3.7164 -3.7050 -3.6914 -1.3960 -1.3946 -1.1399 -1.1359 -0.2175 -0.2156 0.2843 0.2922 0.4959 0.5012 0.8357 0.8503 0.9507 0.9520 1.0362 1.0411 2.3489 2.3714 6.8266 6.8335 8.4906 8.5018 8.6837 8.6889 8.8836 8.9040 k = 0.5014 0.1058 0.1051 ( 13143 PWs) bands (ev): -16.4207 -16.4207 -12.2281 -12.2280 -11.4843 -11.4841 -11.3735 -11.3734 -5.1685 -5.1674 -4.3512 -4.3407 -3.7205 -3.7195 -3.7061 -3.6916 -1.3721 -1.3705 -1.1130 -1.1091 -0.2219 -0.2203 0.2753 0.2839 0.4817 0.4877 0.8417 0.8570 0.9582 0.9595 1.0472 1.0529 2.3698 2.3945 6.8064 6.8143 8.5149 8.5304 8.6776 8.6872 8.8283 8.8448 k = 0.5016 0.1179 0.1172 ( 13153 PWs) bands (ev): -16.4204 -16.4204 -12.2235 -12.2234 -11.4849 -11.4847 -11.3773 -11.3773 -5.1704 -5.1690 -4.3798 -4.3687 -3.7242 -3.7229 -3.7075 -3.6923 -1.3457 -1.3439 -1.0840 -1.0804 -0.2262 -0.2250 0.2659 0.2751 0.4665 0.4732 0.8488 0.8647 0.9664 0.9677 1.0590 1.0654 2.3932 2.4199 6.7847 6.7935 8.5328 8.5574 8.6322 8.6469 8.7951 8.8157 k = 0.5017 0.1301 0.1292 ( 13156 PWs) bands (ev): -16.4202 -16.4202 -12.2185 -12.2183 -11.4856 -11.4854 -11.3815 -11.3814 -5.1724 -5.1708 -4.4101 -4.3985 -3.7282 -3.7268 -3.7090 -3.6934 -1.3168 -1.3149 -1.0534 -1.0502 -0.2302 -0.2295 0.2563 0.2660 0.4505 0.4577 0.8570 0.8732 0.9751 0.9767 1.0714 1.0787 2.4189 2.4475 6.7614 6.7712 8.5189 8.5564 8.5750 8.5914 8.7412 8.7667 k = 0.5019 0.1422 0.1413 ( 13149 PWs) bands (ev): -16.4199 -16.4199 -12.2131 -12.2129 -11.4863 -11.4860 -11.3859 -11.3858 -5.1748 -5.1727 -4.4418 -4.4298 -3.7325 -3.7309 -3.7108 -3.6951 -1.2857 -1.2836 -1.0215 -1.0189 -0.2340 -0.2336 0.2466 0.2567 0.4338 0.4416 0.8662 0.8827 0.9844 0.9863 1.0843 1.0924 2.4470 2.4773 6.7367 6.7475 8.4409 8.4632 8.5497 8.5724 8.6967 8.7227 k = 0.5020 0.1543 0.1533 ( 13152 PWs) bands (ev): -16.4197 -16.4197 -12.2073 -12.2071 -11.4871 -11.4868 -11.3906 -11.3905 -5.1773 -5.1749 -4.4747 -4.4624 -3.7372 -3.7355 -3.7130 -3.6973 -1.2524 -1.2500 -0.9885 -0.9868 -0.2378 -0.2367 0.2369 0.2473 0.4167 0.4248 0.8765 0.8930 0.9943 0.9966 1.0976 1.1064 2.4774 2.5093 6.7109 6.7228 8.3416 8.3603 8.4886 8.5113 8.6972 8.7160 k = 0.5022 0.1664 0.1653 ( 13152 PWs) bands (ev): -16.4194 -16.4194 -12.2012 -12.2010 -11.4878 -11.4875 -11.3955 -11.3954 -5.1801 -5.1772 -4.5086 -4.4960 -3.7421 -3.7403 -3.7154 -3.7001 -1.2171 -1.2145 -0.9547 -0.9542 -0.2412 -0.2389 0.2272 0.2379 0.3993 0.4077 0.8878 0.9043 1.0048 1.0075 1.1111 1.1207 2.5101 2.5434 6.6841 6.6970 8.2357 8.2525 8.4052 8.4247 8.7186 8.7310 k = 0.5023 0.1785 0.1774 ( 13147 PWs) bands (ev): -16.4191 -16.4191 -12.1949 -12.1946 -11.4886 -11.4883 -11.4006 -11.4005 -5.1830 -5.1798 -4.5431 -4.5304 -3.7472 -3.7454 -3.7183 -3.7035 -1.1799 -1.1770 -0.9213 -0.9205 -0.2438 -0.2403 0.2177 0.2285 0.3817 0.3903 0.9002 0.9164 1.0157 1.0189 1.1247 1.1351 2.5452 2.5797 6.6564 6.6705 8.1263 8.1415 8.3125 8.3295 8.7447 8.7533 k = 0.5025 0.1906 0.1894 ( 13149 PWs) bands (ev): -16.4188 -16.4188 -12.1882 -12.1880 -11.4894 -11.4891 -11.4059 -11.4057 -5.1862 -5.1825 -4.5780 -4.5653 -3.7526 -3.7507 -3.7216 -3.7075 -1.1410 -1.1378 -0.8885 -0.8860 -0.2457 -0.2407 0.2083 0.2193 0.3643 0.3729 0.9134 0.9294 1.0271 1.0308 1.1383 1.1494 2.5825 2.6181 6.6279 6.6432 8.0147 8.0287 8.2153 8.2305 8.7716 8.7777 k = 0.5026 0.2028 0.2015 ( 13151 PWs) bands (ev): -16.4185 -16.4185 -12.1813 -12.1811 -11.4903 -11.4899 -11.4113 -11.4111 -5.1896 -5.1854 -4.6132 -4.6005 -3.7582 -3.7563 -3.7254 -3.7121 -1.1005 -1.0971 -0.8559 -0.8516 -0.2468 -0.2401 0.1993 0.2103 0.3470 0.3556 0.9276 0.9432 1.0390 1.0431 1.1518 1.1637 2.6220 2.6587 6.5989 6.6155 7.9018 7.9147 8.1157 8.1295 8.7979 8.8023 k = 0.5028 0.2149 0.2135 ( 13147 PWs) bands (ev): -16.4182 -16.4182 -12.1742 -12.1740 -11.4911 -11.4907 -11.4168 -11.4166 -5.1931 -5.1885 -4.6485 -4.6358 -3.7639 -3.7621 -3.7297 -3.7174 -1.0587 -1.0550 -0.8237 -0.8173 -0.2470 -0.2384 0.1906 0.2015 0.3301 0.3385 0.9425 0.9577 1.0512 1.0558 1.1651 1.1778 2.6638 2.7013 6.5694 6.5873 7.7883 7.8003 8.0149 8.0274 8.8231 8.8264 k = 0.5030 0.2270 0.2255 ( 13148 PWs) bands (ev): -16.4178 -16.4178 -12.1670 -12.1667 -11.4920 -11.4915 -11.4223 -11.4222 -5.1967 -5.1917 -4.6836 -4.6711 -3.7698 -3.7680 -3.7346 -3.7232 -1.0158 -1.0117 -0.7920 -0.7834 -0.2463 -0.2358 0.1822 0.1930 0.3136 0.3218 0.9581 0.9727 1.0637 1.0688 1.1782 1.1916 2.7078 2.7459 6.5396 6.5589 7.6748 7.6860 7.9135 7.9249 8.8470 8.8494 k = 0.5031 0.2391 0.2376 ( 13148 PWs) bands (ev): -16.4175 -16.4175 -12.1596 -12.1593 -11.4928 -11.4923 -11.4280 -11.4277 -5.2005 -5.1951 -4.7183 -4.7060 -3.7757 -3.7740 -3.7399 -3.7297 -0.9719 -0.9676 -0.7611 -0.7500 -0.2448 -0.2321 0.1743 0.1849 0.2978 0.3057 0.9743 0.9883 1.0765 1.0820 1.1910 1.2051 2.7538 2.7925 6.5095 6.5304 7.5619 7.5724 7.8120 7.8223 8.8694 8.8710 k = 0.5033 0.2512 0.2496 ( 13149 PWs) bands (ev): -16.4172 -16.4172 -12.1522 -12.1518 -11.4937 -11.4931 -11.4336 -11.4333 -5.2044 -5.1986 -4.7525 -4.7405 -3.7818 -3.7801 -3.7457 -3.7366 -0.9274 -0.9227 -0.7309 -0.7173 -0.2425 -0.2277 0.1667 0.1771 0.2827 0.2902 0.9909 1.0042 1.0895 1.0954 1.2034 1.2182 2.8019 2.8410 6.4794 6.5019 7.4501 7.4600 7.7108 7.7203 8.8902 8.8912 k = 0.5034 0.2633 0.2617 ( 13159 PWs) bands (ev): -16.4169 -16.4169 -12.1447 -12.1443 -11.4945 -11.4939 -11.4392 -11.4389 -5.2083 -5.2022 -4.7861 -4.7744 -3.7878 -3.7862 -3.7519 -3.7440 -0.8824 -0.8773 -0.7014 -0.6852 -0.2396 -0.2226 0.1595 0.1697 0.2683 0.2757 1.0079 1.0203 1.1027 1.1090 1.2155 1.2309 2.8520 2.8913 6.4492 6.4736 7.3399 7.3492 7.6104 7.6191 8.9091 8.9098 k = 0.5036 0.2755 0.2737 ( 13150 PWs) bands (ev): -16.4166 -16.4166 -12.1372 -12.1368 -11.4954 -11.4947 -11.4447 -11.4444 -5.2122 -5.2059 -4.8189 -4.8076 -3.7938 -3.7923 -3.7586 -3.7519 -0.8373 -0.8318 -0.6728 -0.6540 -0.2361 -0.2169 0.1527 0.1628 0.2549 0.2621 1.0251 1.0366 1.1160 1.1225 1.2271 1.2432 2.9039 2.9433 6.4192 6.4454 7.2316 7.2405 7.5110 7.5191 8.9261 8.9267 k = 0.5037 0.2876 0.2857 ( 13146 PWs) bands (ev): -16.4163 -16.4163 -12.1298 -12.1294 -11.4962 -11.4955 -11.4501 -11.4498 -5.2162 -5.2097 -4.8507 -4.8399 -3.7998 -3.7983 -3.7656 -3.7600 -0.7922 -0.7864 -0.6450 -0.6236 -0.2323 -0.2109 0.1462 0.1562 0.2424 0.2497 1.0423 1.0528 1.1292 1.1360 1.2383 1.2550 2.9574 2.9967 6.3893 6.4176 7.1258 7.1344 7.4130 7.4207 8.9411 8.9418 k = 0.5039 0.2997 0.2978 ( 13154 PWs) bands (ev): -16.4160 -16.4160 -12.1224 -12.1220 -11.4970 -11.4963 -11.4554 -11.4551 -5.2200 -5.2134 -4.8814 -4.8712 -3.8057 -3.8043 -3.7729 -3.7684 -0.7476 -0.7414 -0.6180 -0.5940 -0.2284 -0.2048 0.1402 0.1502 0.2308 0.2386 1.0595 1.0689 1.1425 1.1493 1.2490 1.2662 3.0123 3.0514 6.3598 6.3903 7.0229 7.0312 7.3166 7.3243 8.9541 8.9548 k = 0.5040 0.3118 0.3098 ( 13151 PWs) bands (ev): -16.4157 -16.4157 -12.1152 -12.1148 -11.4978 -11.4971 -11.4606 -11.4603 -5.2237 -5.2171 -4.9110 -4.9014 -3.8115 -3.8101 -3.7805 -3.7769 -0.7037 -0.6971 -0.5917 -0.5653 -0.2244 -0.1987 0.1345 0.1446 0.2204 0.2288 1.0765 1.0847 1.1556 1.1623 1.2593 1.2770 3.0684 3.1072 6.3305 6.3634 6.9233 6.9315 7.2220 7.2301 8.9650 8.9657 k = 0.5042 0.3239 0.3218 ( 13152 PWs) bands (ev): -16.4155 -16.4155 -12.1081 -12.1077 -11.4985 -11.4978 -11.4656 -11.4652 -5.2273 -5.2208 -4.9393 -4.9303 -3.8171 -3.8158 -3.7882 -3.7855 -0.6609 -0.6538 -0.5663 -0.5376 -0.2206 -0.1930 0.1292 0.1395 0.2111 0.2202 1.0932 1.1000 1.1685 1.1751 1.2692 1.2871 3.1254 3.1636 6.3018 6.3372 6.8273 6.8357 7.1297 7.1386 8.9737 8.9744 k = 0.5044 0.3360 0.3339 ( 13144 PWs) bands (ev): -16.4152 -16.4152 -12.1013 -12.1009 -11.4993 -11.4986 -11.4704 -11.4699 -5.2307 -5.2243 -4.9663 -4.9579 -3.8225 -3.8213 -3.7960 -3.7941 -0.6194 -0.6119 -0.5416 -0.5108 -0.2171 -0.1877 0.1244 0.1349 0.2030 0.2130 1.1093 1.1148 1.1811 1.1873 1.2787 1.2967 3.1829 3.2204 6.2735 6.3117 6.7356 6.7442 7.0400 7.0502 8.9802 8.9807 k = 0.5045 0.3482 0.3459 ( 13142 PWs) bands (ev): -16.4150 -16.4150 -12.0948 -12.0944 -11.5000 -11.4993 -11.4749 -11.4744 -5.2338 -5.2277 -4.9917 -4.9841 -3.8277 -3.8265 -3.8037 -3.8024 -0.5797 -0.5717 -0.5177 -0.4850 -0.2141 -0.1830 0.1200 0.1307 0.1962 0.2069 1.1249 1.1289 1.1934 1.1991 1.2877 1.3058 3.2405 3.2770 6.2458 6.2869 6.6483 6.6575 6.9533 6.9651 8.9845 8.9848 k = 0.5047 0.3603 0.3580 ( 13147 PWs) bands (ev): -16.4148 -16.4148 -12.0885 -12.0881 -11.5007 -11.4999 -11.4792 -11.4787 -5.2366 -5.2309 -5.0157 -5.0088 -3.8326 -3.8315 -3.8114 -3.8105 -0.5420 -0.5336 -0.4946 -0.4602 -0.2117 -0.1791 0.1162 0.1270 0.1907 0.2019 1.1396 1.1422 1.2052 1.2102 1.2964 1.3142 3.2978 3.3331 6.2187 6.2628 6.5661 6.5762 6.8701 6.8837 8.9864 8.9870 k = 0.5048 0.3724 0.3700 ( 13151 PWs) bands (ev): -16.4146 -16.4146 -12.0827 -12.0823 -11.5014 -11.5005 -11.4832 -11.4826 -5.2391 -5.2338 -5.0380 -5.0319 -3.8372 -3.8362 -3.8190 -3.8180 -0.5067 -0.4979 -0.4722 -0.4365 -0.2099 -0.1761 0.1129 0.1237 0.1865 0.1980 1.1534 1.1547 1.2165 1.2206 1.3046 1.3220 3.3541 3.3881 6.1923 6.2395 6.4893 6.5006 6.7909 6.8066 8.9861 8.9873 k = 0.5050 0.3845 0.3820 ( 13145 PWs) bands (ev): -16.4144 -16.4144 -12.0772 -12.0768 -11.5020 -11.5011 -11.4869 -11.4863 -5.2413 -5.2364 -5.0587 -5.0533 -3.8415 -3.8406 -3.8263 -3.8252 -0.4742 -0.4654 -0.4502 -0.4139 -0.2088 -0.1741 0.1103 0.1208 0.1834 0.1950 1.1658 1.1667 1.2271 1.2303 1.3125 1.3292 3.4090 3.4413 6.1667 6.2169 6.4186 6.4312 6.7163 6.7342 8.9842 8.9861 k = 0.5051 0.3966 0.3941 ( 13140 PWs) bands (ev): -16.4142 -16.4142 -12.0721 -12.0718 -11.5026 -11.5017 -11.4903 -11.4896 -5.2431 -5.2387 -5.0776 -5.0730 -3.8454 -3.8446 -3.8332 -3.8318 -0.4449 -0.4371 -0.4278 -0.3927 -0.2083 -0.1730 0.1082 0.1183 0.1814 0.1927 1.1764 1.1782 1.2370 1.2392 1.3200 1.3357 3.4617 3.4921 6.1420 6.1946 6.3544 6.3686 6.6471 6.6669 8.9811 8.9836 k = 0.5053 0.4087 0.4061 ( 13140 PWs) bands (ev): -16.4141 -16.4141 -12.0676 -12.0672 -11.5031 -11.5022 -11.4933 -11.4925 -5.2445 -5.2406 -5.0947 -5.0909 -3.8489 -3.8482 -3.8394 -3.8380 -0.4193 -0.4139 -0.4038 -0.3729 -0.2083 -0.1729 0.1067 0.1161 0.1804 0.1911 1.1858 1.1885 1.2460 1.2473 1.3270 1.3415 3.5116 3.5397 6.1183 6.1725 6.2976 6.3132 6.5839 6.6054 8.9775 8.9806 k = 0.5054 0.4209 0.4182 ( 13141 PWs) bands (ev): -16.4139 -16.4139 -12.0635 -12.0632 -11.5036 -11.5026 -11.4960 -11.4951 -5.2454 -5.2422 -5.1100 -5.1068 -3.8520 -3.8514 -3.8450 -3.8435 -0.3985 -0.3926 -0.3811 -0.3551 -0.2086 -0.1738 0.1057 0.1142 0.1801 0.1900 1.1942 1.1975 1.2541 1.2545 1.3334 1.3466 3.5577 3.5833 6.0959 6.1498 6.2491 6.2653 6.5276 6.5501 8.9740 8.9775 k = 0.5056 0.4330 0.4302 ( 13139 PWs) bands (ev): -16.4138 -16.4138 -12.0600 -12.0597 -11.5041 -11.5031 -11.4982 -11.4972 -5.2460 -5.2433 -5.1233 -5.1208 -3.8547 -3.8542 -3.8498 -3.8484 -0.3810 -0.3732 -0.3614 -0.3395 -0.2091 -0.1756 0.1051 0.1126 0.1805 0.1892 1.2014 1.2050 1.2609 1.2611 1.3393 1.3508 3.5994 3.6220 6.0753 6.1261 6.2098 6.2251 6.4789 6.5016 8.9713 8.9749 k = 0.5058 0.4451 0.4422 ( 13137 PWs) bands (ev): -16.4137 -16.4137 -12.0570 -12.0568 -11.5046 -11.5035 -11.5000 -11.4990 -5.2463 -5.2441 -5.1346 -5.1326 -3.8570 -3.8566 -3.8538 -3.8526 -0.3655 -0.3564 -0.3452 -0.3268 -0.2094 -0.1783 0.1050 0.1112 0.1813 0.1887 1.2075 1.2111 1.2665 1.2670 1.3445 1.3542 3.6358 3.6551 6.0571 6.1017 6.1798 6.1927 6.4385 6.4602 8.9698 8.9734 k = 0.5059 0.4572 0.4543 ( 13143 PWs) bands (ev): -16.4136 -16.4136 -12.0547 -12.0545 -11.5050 -11.5040 -11.5013 -11.5004 -5.2463 -5.2447 -5.1437 -5.1422 -3.8587 -3.8585 -3.8570 -3.8560 -0.3517 -0.3427 -0.3327 -0.3176 -0.2091 -0.1818 0.1052 0.1100 0.1825 0.1882 1.2125 1.2157 1.2710 1.2717 1.3489 1.3568 3.6660 3.6818 6.0423 6.0783 6.1579 6.1676 6.4070 6.4264 8.9696 8.9729 k = 0.5061 0.4693 0.4663 ( 13155 PWs) bands (ev): -16.4136 -16.4136 -12.0529 -12.0528 -11.5053 -11.5045 -11.5021 -11.5013 -5.2461 -5.2450 -5.1505 -5.1495 -3.8601 -3.8600 -3.8592 -3.8585 -0.3397 -0.3319 -0.3240 -0.3121 -0.2079 -0.1860 0.1056 0.1089 0.1837 0.1877 1.2163 1.2190 1.2745 1.2751 1.3526 1.3584 3.6894 3.7013 6.0318 6.0583 6.1430 6.1494 6.3847 6.4003 8.9707 8.9735 k = 0.5062 0.4814 0.4784 ( 13168 PWs) bands (ev): -16.4135 -16.4135 -12.0518 -12.0517 -11.5055 -11.5051 -11.5024 -11.5020 -5.2459 -5.2452 -5.1548 -5.1542 -3.8611 -3.8609 -3.8605 -3.8602 -0.3297 -0.3244 -0.3190 -0.3106 -0.2057 -0.1908 0.1063 0.1080 0.1850 0.1870 1.2190 1.2208 1.2770 1.2773 1.3553 1.3591 3.7054 3.7131 6.0264 6.0431 6.1342 6.1375 6.3716 6.3822 8.9724 8.9744 k = 0.5064 0.4936 0.4904 ( 13170 PWs) bands (ev): -16.4135 -16.4135 -12.0513 -12.0513 -11.5055 -11.5054 -11.5024 -11.5024 -5.2458 -5.2454 -5.1566 -5.1564 -3.8616 -3.8614 -3.8610 -3.8610 -0.3221 -0.3201 -0.3173 -0.3126 -0.2028 -0.1959 0.1070 0.1071 0.1862 0.1862 1.2205 1.2214 1.2782 1.2782 1.3571 1.3588 3.7134 3.7169 6.0267 6.0339 6.1315 6.1315 6.3675 6.3723 8.9739 8.9748 Writing output data file CsGeCl3.save init_run : 0.88s CPU 1.07s WALL ( 1 calls) electrons : 499.48s CPU 505.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 499.47s CPU 505.96s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.31s CPU 0.31s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 243 calls) cegterg : 479.51s CPU 484.98s WALL ( 853 calls) Called by sum_band: Called by *egterg: h_psi : 237.51s CPU 240.59s WALL ( 15843 calls) s_psi : 30.33s CPU 30.34s WALL ( 15843 calls) g_psi : 0.85s CPU 0.92s WALL ( 14747 calls) cdiaghg : 130.44s CPU 132.79s WALL ( 14990 calls) cegterg:over : 31.34s CPU 31.35s WALL ( 14747 calls) cegterg:upda : 30.75s CPU 30.87s WALL ( 14747 calls) cegterg:last : 16.58s CPU 16.68s WALL ( 1931 calls) cdiaghg:chol : 6.28s CPU 6.31s WALL ( 14990 calls) cdiaghg:inve : 2.77s CPU 2.89s WALL ( 14990 calls) cdiaghg:para : 8.70s CPU 8.91s WALL ( 29980 calls) Called by h_psi: h_psi:vloc : 168.41s CPU 170.40s WALL ( 15843 calls) h_psi:vnl : 68.10s CPU 69.11s WALL ( 15843 calls) add_vuspsi : 35.11s CPU 35.40s WALL ( 15843 calls) General routines calbec : 32.86s CPU 33.63s WALL ( 15843 calls) fft : 0.01s CPU 0.02s WALL ( 15 calls) fftw : 156.97s CPU 159.35s WALL ( 936924 calls) davcio : 0.15s CPU 0.32s WALL ( 486 calls) Parallel routines fft_scatter : 71.20s CPU 72.68s WALL ( 936939 calls) PWSCF : 9m 1.79s CPU 9m34.58s WALL This run was terminated on: 12: 0:55 26Oct2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=