Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:48:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Cs2O.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 69 19 1829 1793 267 Max 71 70 20 1831 1804 269 Sum 2523 2487 705 65889 64779 9643 bravais-lattice index = 14 lattice parameter (alat) = 12.8316 a.u. unit-cell volume = 670.0915 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.831608 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.803570 celldm(5)= 0.803570 celldm(6)= 0.803570 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.803570 0.595211 0.000000 ) a(3) = ( 0.803570 0.265193 0.532868 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.350059 -0.836124 ) b(2) = ( 0.000000 1.680077 -0.836124 ) b(3) = ( 0.000000 0.000000 1.876636 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 294 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0113636 -0.0153416 -0.0095014), wk = 0.0034014 k( 3) = ( 0.0227273 -0.0306831 -0.0190028), wk = 0.0034014 k( 4) = ( 0.0340909 -0.0460247 -0.0285042), wk = 0.0034014 k( 5) = ( 0.0454546 -0.0613663 -0.0380056), wk = 0.0034014 k( 6) = ( 0.0568182 -0.0767079 -0.0475070), wk = 0.0034014 k( 7) = ( 0.0681818 -0.0920495 -0.0570084), wk = 0.0034014 k( 8) = ( 0.0795455 -0.1073910 -0.0665098), wk = 0.0034014 k( 9) = ( 0.0909091 -0.1227326 -0.0760112), wk = 0.0034014 k( 10) = ( 0.1022727 -0.1380742 -0.0855127), wk = 0.0034014 k( 11) = ( 0.1136364 -0.1534158 -0.0950141), wk = 0.0034014 k( 12) = ( 0.1250000 -0.1687573 -0.1045155), wk = 0.0034014 k( 13) = ( 0.1363636 -0.1840989 -0.1140169), wk = 0.0034014 k( 14) = ( 0.1477273 -0.1994405 -0.1235183), wk = 0.0034014 k( 15) = ( 0.1590909 -0.2147821 -0.1330197), wk = 0.0034014 k( 16) = ( 0.1704546 -0.2301236 -0.1425211), wk = 0.0034014 k( 17) = ( 0.1818182 -0.2454652 -0.1520225), wk = 0.0034014 k( 18) = ( 0.1931818 -0.2608068 -0.1615239), wk = 0.0034014 k( 19) = ( 0.2045454 -0.2761484 -0.1710253), wk = 0.0034014 k( 20) = ( 0.2159091 -0.2914899 -0.1805267), wk = 0.0034014 k( 21) = ( 0.2272727 -0.3068315 -0.1900281), wk = 0.0034014 k( 22) = ( 0.2386364 -0.3221731 -0.1995295), wk = 0.0034014 k( 23) = ( 0.2500000 -0.3375147 -0.2090309), wk = 0.0034014 k( 24) = ( 0.2613636 -0.3528562 -0.2185323), wk = 0.0034014 k( 25) = ( 0.2727273 -0.3681978 -0.2280337), wk = 0.0034014 k( 26) = ( 0.2840909 -0.3835394 -0.2375351), wk = 0.0034014 k( 27) = ( 0.2954545 -0.3988810 -0.2470366), wk = 0.0034014 k( 28) = ( 0.3068182 -0.4142225 -0.2565380), wk = 0.0034014 k( 29) = ( 0.3181818 -0.4295641 -0.2660394), wk = 0.0034014 k( 30) = ( 0.3295455 -0.4449057 -0.2755408), wk = 0.0034014 k( 31) = ( 0.3409091 -0.4602473 -0.2850422), wk = 0.0034014 k( 32) = ( 0.3522727 -0.4755889 -0.2945436), wk = 0.0034014 k( 33) = ( 0.3636364 -0.4909304 -0.3040450), wk = 0.0034014 k( 34) = ( 0.3750000 -0.5062720 -0.3135464), wk = 0.0034014 k( 35) = ( 0.3863636 -0.5216136 -0.3230478), wk = 0.0034014 k( 36) = ( 0.3977273 -0.5369551 -0.3325492), wk = 0.0034014 k( 37) = ( 0.4090909 -0.5522967 -0.3420506), wk = 0.0034014 k( 38) = ( 0.4204545 -0.5676383 -0.3515520), wk = 0.0034014 k( 39) = ( 0.4318182 -0.5829799 -0.3610534), wk = 0.0034014 k( 40) = ( 0.4431818 -0.5983215 -0.3705548), wk = 0.0034014 k( 41) = ( 0.4545455 -0.6136630 -0.3800562), wk = 0.0034014 k( 42) = ( 0.4659091 -0.6290046 -0.3895576), wk = 0.0034014 k( 43) = ( 0.4772727 -0.6443462 -0.3990590), wk = 0.0034014 k( 44) = ( 0.4886364 -0.6596878 -0.4085604), wk = 0.0034014 k( 45) = ( 0.5000000 -0.6750293 -0.4180619), wk = 0.0034014 k( 46) = ( 0.5000000 -0.6750293 -0.4180619), wk = 0.0034014 k( 47) = ( 0.5000000 -0.6639188 -0.4360017), wk = 0.0034014 k( 48) = ( 0.5000000 -0.6528082 -0.4539416), wk = 0.0034014 k( 49) = ( 0.5000000 -0.6416976 -0.4718814), wk = 0.0034014 k( 50) = ( 0.5000000 -0.6305870 -0.4898213), wk = 0.0034014 k( 51) = ( 0.5000000 -0.6194764 -0.5077612), wk = 0.0034014 k( 52) = ( 0.5000000 -0.6083658 -0.5257010), wk = 0.0034014 k( 53) = ( 0.5000000 -0.5972552 -0.5436409), wk = 0.0034014 k( 54) = ( 0.5000000 -0.5861446 -0.5615807), wk = 0.0034014 k( 55) = ( 0.5000000 -0.5750341 -0.5795206), wk = 0.0034014 k( 56) = ( 0.5000000 -0.5639235 -0.5974605), wk = 0.0034014 k( 57) = ( 0.5000000 -0.5528129 -0.6154003), wk = 0.0034014 k( 58) = ( 0.5000000 -0.5417023 -0.6333402), wk = 0.0034014 k( 59) = ( 0.5000000 -0.5305917 -0.6512801), wk = 0.0034014 k( 60) = ( 0.5000000 -0.5194811 -0.6692199), wk = 0.0034014 k( 61) = ( 0.5000000 -0.5083705 -0.6871598), wk = 0.0034014 k( 62) = ( 0.5000000 -0.4972600 -0.7050996), wk = 0.0034014 k( 63) = ( 0.5000000 -0.4861494 -0.7230395), wk = 0.0034014 k( 64) = ( 0.5000000 -0.4750388 -0.7409793), wk = 0.0034014 k( 65) = ( 0.5000000 -0.4639282 -0.7589192), wk = 0.0034014 k( 66) = ( 0.5000000 -0.4528176 -0.7768591), wk = 0.0034014 k( 67) = ( 0.5000000 -0.4417070 -0.7947989), wk = 0.0034014 k( 68) = ( 0.5000000 -0.4305964 -0.8127388), wk = 0.0034014 k( 69) = ( 0.5000000 -0.4194859 -0.8306787), wk = 0.0034014 k( 70) = ( 0.5000000 -0.4083753 -0.8486185), wk = 0.0034014 k( 71) = ( 0.5000000 -0.3972647 -0.8665584), wk = 0.0034014 k( 72) = ( 0.5000000 -0.3861541 -0.8844982), wk = 0.0034014 k( 73) = ( 0.5000000 -0.3750435 -0.9024381), wk = 0.0034014 k( 74) = ( 0.5000000 -0.3639329 -0.9203779), wk = 0.0034014 k( 75) = ( 0.5000000 -0.3528223 -0.9383178), wk = 0.0034014 k( 76) = ( 0.8082189 -0.2511045 -0.7339296), wk = 0.0034014 k( 77) = ( 0.8015185 -0.2420585 -0.7157530), wk = 0.0034014 k( 78) = ( 0.7948181 -0.2330126 -0.6975764), wk = 0.0034014 k( 79) = ( 0.7881177 -0.2239666 -0.6793998), wk = 0.0034014 k( 80) = ( 0.7814173 -0.2149207 -0.6612232), wk = 0.0034014 k( 81) = ( 0.7747169 -0.2058747 -0.6430466), wk = 0.0034014 k( 82) = ( 0.7680164 -0.1968288 -0.6248700), wk = 0.0034014 k( 83) = ( 0.7613160 -0.1877829 -0.6066934), wk = 0.0034014 k( 84) = ( 0.7546156 -0.1787369 -0.5885168), wk = 0.0034014 k( 85) = ( 0.7479152 -0.1696910 -0.5703402), wk = 0.0034014 k( 86) = ( 0.7412148 -0.1606450 -0.5521636), wk = 0.0034014 k( 87) = ( 0.7345144 -0.1515991 -0.5339870), wk = 0.0034014 k( 88) = ( 0.7278140 -0.1425531 -0.5158104), wk = 0.0034014 k( 89) = ( 0.7211136 -0.1335072 -0.4976338), wk = 0.0034014 k( 90) = ( 0.7144132 -0.1244612 -0.4794572), wk = 0.0034014 k( 91) = ( 0.7077127 -0.1154153 -0.4612806), wk = 0.0034014 k( 92) = ( 0.7010123 -0.1063693 -0.4431040), wk = 0.0034014 k( 93) = ( 0.6943119 -0.0973234 -0.4249274), wk = 0.0034014 k( 94) = ( 0.6876115 -0.0882774 -0.4067508), wk = 0.0034014 k( 95) = ( 0.6809111 -0.0792315 -0.3885742), wk = 0.0034014 k( 96) = ( 0.6742107 -0.0701855 -0.3703975), wk = 0.0034014 k( 97) = ( 0.6675103 -0.0611396 -0.3522209), wk = 0.0034014 k( 98) = ( 0.6608099 -0.0520936 -0.3340443), wk = 0.0034014 k( 99) = ( 0.6541094 -0.0430477 -0.3158677), wk = 0.0034014 k( 100) = ( 0.6474090 -0.0340017 -0.2976911), wk = 0.0034014 k( 101) = ( 0.6407086 -0.0249558 -0.2795145), wk = 0.0034014 k( 102) = ( 0.6340082 -0.0159098 -0.2613379), wk = 0.0034014 k( 103) = ( 0.6273078 -0.0068639 -0.2431613), wk = 0.0034014 k( 104) = ( 0.6206074 0.0021821 -0.2249847), wk = 0.0034014 k( 105) = ( 0.6139070 0.0112280 -0.2068081), wk = 0.0034014 k( 106) = ( 0.6072066 0.0202739 -0.1886315), wk = 0.0034014 k( 107) = ( 0.6005062 0.0293199 -0.1704549), wk = 0.0034014 k( 108) = ( 0.5938058 0.0383659 -0.1522783), wk = 0.0034014 k( 109) = ( 0.5871053 0.0474118 -0.1341017), wk = 0.0034014 k( 110) = ( 0.5804049 0.0564577 -0.1159251), wk = 0.0034014 k( 111) = ( 0.5737045 0.0655037 -0.0977485), wk = 0.0034014 k( 112) = ( 0.5670041 0.0745496 -0.0795719), wk = 0.0034014 k( 113) = ( 0.5603037 0.0835956 -0.0613953), wk = 0.0034014 k( 114) = ( 0.5536033 0.0926415 -0.0432187), wk = 0.0034014 k( 115) = ( 0.5469029 0.1016875 -0.0250421), wk = 0.0034014 k( 116) = ( 0.5402025 0.1107334 -0.0068655), wk = 0.0034014 k( 117) = ( 0.5335020 0.1197794 0.0113111), wk = 0.0034014 k( 118) = ( 0.5268016 0.1288253 0.0294877), wk = 0.0034014 k( 119) = ( 0.5201012 0.1378713 0.0476643), wk = 0.0034014 k( 120) = ( 0.5134008 0.1469172 0.0658409), wk = 0.0034014 k( 121) = ( 0.5067004 0.1559632 0.0840175), wk = 0.0034014 k( 122) = ( 0.5000000 0.1650091 0.1021941), wk = 0.0034014 k( 123) = ( 0.5000000 0.1650091 0.1021941), wk = 0.0034014 k( 124) = ( 0.4800000 0.1584088 0.0981063), wk = 0.0034014 k( 125) = ( 0.4600000 0.1518084 0.0940186), wk = 0.0034014 k( 126) = ( 0.4400000 0.1452080 0.0899308), wk = 0.0034014 k( 127) = ( 0.4200000 0.1386077 0.0858430), wk = 0.0034014 k( 128) = ( 0.4000000 0.1320073 0.0817553), wk = 0.0034014 k( 129) = ( 0.3800000 0.1254069 0.0776675), wk = 0.0034014 k( 130) = ( 0.3600000 0.1188066 0.0735798), wk = 0.0034014 k( 131) = ( 0.3400000 0.1122062 0.0694920), wk = 0.0034014 k( 132) = ( 0.3200000 0.1056058 0.0654042), wk = 0.0034014 k( 133) = ( 0.3000000 0.0990055 0.0613165), wk = 0.0034014 k( 134) = ( 0.2800000 0.0924051 0.0572287), wk = 0.0034014 k( 135) = ( 0.2600000 0.0858047 0.0531409), wk = 0.0034014 k( 136) = ( 0.2400000 0.0792044 0.0490532), wk = 0.0034014 k( 137) = ( 0.2200000 0.0726040 0.0449654), wk = 0.0034014 k( 138) = ( 0.2000000 0.0660036 0.0408776), wk = 0.0034014 k( 139) = ( 0.1800000 0.0594033 0.0367899), wk = 0.0034014 k( 140) = ( 0.1600000 0.0528029 0.0327021), wk = 0.0034014 k( 141) = ( 0.1400000 0.0462026 0.0286143), wk = 0.0034014 k( 142) = ( 0.1200000 0.0396022 0.0245266), wk = 0.0034014 k( 143) = ( 0.1000000 0.0330018 0.0204388), wk = 0.0034014 k( 144) = ( 0.0800000 0.0264015 0.0163511), wk = 0.0034014 k( 145) = ( 0.0600000 0.0198011 0.0122633), wk = 0.0034014 k( 146) = ( 0.0400000 0.0132007 0.0081755), wk = 0.0034014 k( 147) = ( 0.0200000 0.0066004 0.0040878), wk = 0.0034014 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 150) = ( 0.0066517 -0.0089802 -0.0180446), wk = 0.0034014 k( 151) = ( 0.0133035 -0.0179605 -0.0360891), wk = 0.0034014 k( 152) = ( 0.0199552 -0.0269407 -0.0541337), wk = 0.0034014 k( 153) = ( 0.0266070 -0.0359210 -0.0721783), wk = 0.0034014 k( 154) = ( 0.0332587 -0.0449012 -0.0902229), wk = 0.0034014 k( 155) = ( 0.0399105 -0.0538814 -0.1082674), wk = 0.0034014 k( 156) = ( 0.0465622 -0.0628617 -0.1263120), wk = 0.0034014 k( 157) = ( 0.0532139 -0.0718419 -0.1443566), wk = 0.0034014 k( 158) = ( 0.0598657 -0.0808222 -0.1624012), wk = 0.0034014 k( 159) = ( 0.0665174 -0.0898024 -0.1804457), wk = 0.0034014 k( 160) = ( 0.0731692 -0.0987826 -0.1984903), wk = 0.0034014 k( 161) = ( 0.0798209 -0.1077629 -0.2165349), wk = 0.0034014 k( 162) = ( 0.0864726 -0.1167431 -0.2345795), wk = 0.0034014 k( 163) = ( 0.0931244 -0.1257234 -0.2526240), wk = 0.0034014 k( 164) = ( 0.0997761 -0.1347036 -0.2706686), wk = 0.0034014 k( 165) = ( 0.1064279 -0.1436839 -0.2887132), wk = 0.0034014 k( 166) = ( 0.1130796 -0.1526641 -0.3067577), wk = 0.0034014 k( 167) = ( 0.1197313 -0.1616443 -0.3248023), wk = 0.0034014 k( 168) = ( 0.1263831 -0.1706246 -0.3428469), wk = 0.0034014 k( 169) = ( 0.1330348 -0.1796048 -0.3608915), wk = 0.0034014 k( 170) = ( 0.1396866 -0.1885851 -0.3789360), wk = 0.0034014 k( 171) = ( 0.1463383 -0.1975653 -0.3969806), wk = 0.0034014 k( 172) = ( 0.1529900 -0.2065455 -0.4150252), wk = 0.0034014 k( 173) = ( 0.1596418 -0.2155258 -0.4330698), wk = 0.0034014 k( 174) = ( 0.1662935 -0.2245060 -0.4511143), wk = 0.0034014 k( 175) = ( 0.1729453 -0.2334863 -0.4691589), wk = 0.0034014 k( 176) = ( 0.1795970 -0.2424665 -0.4872035), wk = 0.0034014 k( 177) = ( 0.1862488 -0.2514468 -0.5052481), wk = 0.0034014 k( 178) = ( 0.1929005 -0.2604270 -0.5232926), wk = 0.0034014 k( 179) = ( 0.1995522 -0.2694072 -0.5413372), wk = 0.0034014 k( 180) = ( 0.2062040 -0.2783875 -0.5593818), wk = 0.0034014 k( 181) = ( 0.2128557 -0.2873677 -0.5774263), wk = 0.0034014 k( 182) = ( 0.2195075 -0.2963479 -0.5954709), wk = 0.0034014 k( 183) = ( 0.2261592 -0.3053282 -0.6135155), wk = 0.0034014 k( 184) = ( 0.2328109 -0.3143084 -0.6315601), wk = 0.0034014 k( 185) = ( 0.2394627 -0.3232887 -0.6496046), wk = 0.0034014 k( 186) = ( 0.2461144 -0.3322689 -0.6676492), wk = 0.0034014 k( 187) = ( 0.2527662 -0.3412492 -0.6856938), wk = 0.0034014 k( 188) = ( 0.2594179 -0.3502294 -0.7037384), wk = 0.0034014 k( 189) = ( 0.2660696 -0.3592096 -0.7217829), wk = 0.0034014 k( 190) = ( 0.2727214 -0.3681899 -0.7398275), wk = 0.0034014 k( 191) = ( 0.2793731 -0.3771701 -0.7578721), wk = 0.0034014 k( 192) = ( 0.2860249 -0.3861504 -0.7759167), wk = 0.0034014 k( 193) = ( 0.2926766 -0.3951306 -0.7939612), wk = 0.0034014 k( 194) = ( 0.2993284 -0.4041108 -0.8120058), wk = 0.0034014 k( 195) = ( 0.3059801 -0.4130911 -0.8300504), wk = 0.0034014 k( 196) = ( 0.3126318 -0.4220713 -0.8480949), wk = 0.0034014 k( 197) = ( 0.3192836 -0.4310516 -0.8661395), wk = 0.0034014 k( 198) = ( 0.3259353 -0.4400318 -0.8841841), wk = 0.0034014 k( 199) = ( 0.3325871 -0.4490121 -0.9022287), wk = 0.0034014 k( 200) = ( 0.3392388 -0.4579923 -0.9202732), wk = 0.0034014 k( 201) = ( 0.3458906 -0.4669725 -0.9383178), wk = 0.0034014 k( 202) = ( 0.6541094 -0.3019634 -0.8361237), wk = 0.0034014 k( 203) = ( 0.6474090 -0.2816603 -0.8361237), wk = 0.0034014 k( 204) = ( 0.6407086 -0.2613571 -0.8361237), wk = 0.0034014 k( 205) = ( 0.6340082 -0.2410540 -0.8361237), wk = 0.0034014 k( 206) = ( 0.6273078 -0.2207508 -0.8361237), wk = 0.0034014 k( 207) = ( 0.6206074 -0.2004477 -0.8361237), wk = 0.0034014 k( 208) = ( 0.6139070 -0.1801445 -0.8361237), wk = 0.0034014 k( 209) = ( 0.6072066 -0.1598414 -0.8361237), wk = 0.0034014 k( 210) = ( 0.6005062 -0.1395382 -0.8361237), wk = 0.0034014 k( 211) = ( 0.5938058 -0.1192350 -0.8361237), wk = 0.0034014 k( 212) = ( 0.5871053 -0.0989319 -0.8361237), wk = 0.0034014 k( 213) = ( 0.5804049 -0.0786287 -0.8361237), wk = 0.0034014 k( 214) = ( 0.5737045 -0.0583256 -0.8361237), wk = 0.0034014 k( 215) = ( 0.5670041 -0.0380224 -0.8361237), wk = 0.0034014 k( 216) = ( 0.5603037 -0.0177193 -0.8361237), wk = 0.0034014 k( 217) = ( 0.5536033 0.0025839 -0.8361237), wk = 0.0034014 k( 218) = ( 0.5469029 0.0228870 -0.8361237), wk = 0.0034014 k( 219) = ( 0.5402025 0.0431902 -0.8361237), wk = 0.0034014 k( 220) = ( 0.5335020 0.0634934 -0.8361237), wk = 0.0034014 k( 221) = ( 0.5268016 0.0837965 -0.8361237), wk = 0.0034014 k( 222) = ( 0.5201012 0.1040997 -0.8361237), wk = 0.0034014 k( 223) = ( 0.5134008 0.1244028 -0.8361237), wk = 0.0034014 k( 224) = ( 0.5067004 0.1447060 -0.8361237), wk = 0.0034014 k( 225) = ( 0.5000000 0.1650091 -0.8361237), wk = 0.0034014 k( 226) = ( 0.5000000 0.1650091 -0.8361237), wk = 0.0034014 k( 227) = ( 0.5171233 0.1706601 -0.8247688), wk = 0.0034014 k( 228) = ( 0.5342465 0.1763111 -0.8134139), wk = 0.0034014 k( 229) = ( 0.5513698 0.1819621 -0.8020590), wk = 0.0034014 k( 230) = ( 0.5684931 0.1876131 -0.7907041), wk = 0.0034014 k( 231) = ( 0.5856164 0.1932641 -0.7793492), wk = 0.0034014 k( 232) = ( 0.6027396 0.1989151 -0.7679943), wk = 0.0034014 k( 233) = ( 0.6198629 0.2045661 -0.7566394), wk = 0.0034014 k( 234) = ( 0.6369862 0.2102171 -0.7452845), wk = 0.0034014 k( 235) = ( 0.6541094 0.2158680 -0.7339296), wk = 0.0034014 k( 236) = ( 0.6541094 0.2158680 -0.7339296), wk = 0.0034014 k( 237) = ( 0.6502567 0.2145966 -0.7130265), wk = 0.0034014 k( 238) = ( 0.6464040 0.2133251 -0.6921234), wk = 0.0034014 k( 239) = ( 0.6425512 0.2120536 -0.6712203), wk = 0.0034014 k( 240) = ( 0.6386985 0.2107822 -0.6503172), wk = 0.0034014 k( 241) = ( 0.6348458 0.2095107 -0.6294141), wk = 0.0034014 k( 242) = ( 0.6309930 0.2082392 -0.6085110), wk = 0.0034014 k( 243) = ( 0.6271403 0.2069677 -0.5876080), wk = 0.0034014 k( 244) = ( 0.6232876 0.2056963 -0.5667049), wk = 0.0034014 k( 245) = ( 0.6194348 0.2044248 -0.5458018), wk = 0.0034014 k( 246) = ( 0.6155821 0.2031533 -0.5248987), wk = 0.0034014 k( 247) = ( 0.6117293 0.2018818 -0.5039956), wk = 0.0034014 k( 248) = ( 0.6078766 0.2006104 -0.4830925), wk = 0.0034014 k( 249) = ( 0.6040239 0.1993389 -0.4621894), wk = 0.0034014 k( 250) = ( 0.6001711 0.1980674 -0.4412863), wk = 0.0034014 k( 251) = ( 0.5963184 0.1967959 -0.4203832), wk = 0.0034014 k( 252) = ( 0.5924657 0.1955245 -0.3994801), wk = 0.0034014 k( 253) = ( 0.5886129 0.1942530 -0.3785770), wk = 0.0034014 k( 254) = ( 0.5847602 0.1929815 -0.3576739), wk = 0.0034014 k( 255) = ( 0.5809075 0.1917101 -0.3367708), wk = 0.0034014 k( 256) = ( 0.5770547 0.1904386 -0.3158678), wk = 0.0034014 k( 257) = ( 0.5732020 0.1891671 -0.2949647), wk = 0.0034014 k( 258) = ( 0.5693493 0.1878956 -0.2740616), wk = 0.0034014 k( 259) = ( 0.5654965 0.1866242 -0.2531585), wk = 0.0034014 k( 260) = ( 0.5616438 0.1853527 -0.2322554), wk = 0.0034014 k( 261) = ( 0.5577910 0.1840812 -0.2113523), wk = 0.0034014 k( 262) = ( 0.5539383 0.1828097 -0.1904492), wk = 0.0034014 k( 263) = ( 0.5500856 0.1815383 -0.1695461), wk = 0.0034014 k( 264) = ( 0.5462328 0.1802668 -0.1486430), wk = 0.0034014 k( 265) = ( 0.5423801 0.1789953 -0.1277399), wk = 0.0034014 k( 266) = ( 0.5385274 0.1777238 -0.1068368), wk = 0.0034014 k( 267) = ( 0.5346746 0.1764524 -0.0859337), wk = 0.0034014 k( 268) = ( 0.5308219 0.1751809 -0.0650306), wk = 0.0034014 k( 269) = ( 0.5269691 0.1739094 -0.0441275), wk = 0.0034014 k( 270) = ( 0.5231164 0.1726380 -0.0232245), wk = 0.0034014 k( 271) = ( 0.5192637 0.1713665 -0.0023214), wk = 0.0034014 k( 272) = ( 0.5154110 0.1700950 0.0185817), wk = 0.0034014 k( 273) = ( 0.5115582 0.1688235 0.0394848), wk = 0.0034014 k( 274) = ( 0.5077055 0.1675521 0.0603879), wk = 0.0034014 k( 275) = ( 0.5038527 0.1662806 0.0812910), wk = 0.0034014 k( 276) = ( 0.5000000 0.1650091 0.1021941), wk = 0.0034014 k( 277) = ( 0.5000000 -0.6750293 -0.4180619), wk = 0.0034014 k( 278) = ( 0.5181305 -0.6653229 -0.4120504), wk = 0.0034014 k( 279) = ( 0.5362611 -0.6556165 -0.4060390), wk = 0.0034014 k( 280) = ( 0.5543916 -0.6459101 -0.4000276), wk = 0.0034014 k( 281) = ( 0.5725221 -0.6362037 -0.3940162), wk = 0.0034014 k( 282) = ( 0.5906526 -0.6264973 -0.3880048), wk = 0.0034014 k( 283) = ( 0.6087831 -0.6167908 -0.3819933), wk = 0.0034014 k( 284) = ( 0.6269137 -0.6070844 -0.3759819), wk = 0.0034014 k( 285) = ( 0.6450442 -0.5973780 -0.3699705), wk = 0.0034014 k( 286) = ( 0.6631747 -0.5876716 -0.3639591), wk = 0.0034014 k( 287) = ( 0.6813052 -0.5779651 -0.3579477), wk = 0.0034014 k( 288) = ( 0.6994358 -0.5682587 -0.3519363), wk = 0.0034014 k( 289) = ( 0.7175663 -0.5585523 -0.3459248), wk = 0.0034014 k( 290) = ( 0.7356968 -0.5488459 -0.3399134), wk = 0.0034014 k( 291) = ( 0.7538273 -0.5391395 -0.3339020), wk = 0.0034014 k( 292) = ( 0.7719579 -0.5294331 -0.3278906), wk = 0.0034014 k( 293) = ( 0.7900884 -0.5197266 -0.3218792), wk = 0.0034014 k( 294) = ( 0.8082189 -0.5100202 -0.3158677), wk = 0.0034014 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0113636 -0.0000000 0.0000000), wk = 0.0034014 k( 3) = ( 0.0227273 -0.0000000 -0.0000000), wk = 0.0034014 k( 4) = ( 0.0340909 -0.0000000 -0.0000000), wk = 0.0034014 k( 5) = ( 0.0454546 -0.0000000 -0.0000000), wk = 0.0034014 k( 6) = ( 0.0568182 -0.0000000 -0.0000000), wk = 0.0034014 k( 7) = ( 0.0681818 -0.0000000 -0.0000000), wk = 0.0034014 k( 8) = ( 0.0795455 -0.0000000 -0.0000000), wk = 0.0034014 k( 9) = ( 0.0909091 -0.0000000 -0.0000000), wk = 0.0034014 k( 10) = ( 0.1022727 -0.0000000 0.0000000), wk = 0.0034014 k( 11) = ( 0.1136364 -0.0000000 -0.0000000), wk = 0.0034014 k( 12) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0034014 k( 13) = ( 0.1363636 -0.0000000 -0.0000000), wk = 0.0034014 k( 14) = ( 0.1477273 -0.0000000 -0.0000000), wk = 0.0034014 k( 15) = ( 0.1590909 -0.0000000 0.0000000), wk = 0.0034014 k( 16) = ( 0.1704546 -0.0000000 -0.0000000), wk = 0.0034014 k( 17) = ( 0.1818182 -0.0000000 -0.0000000), wk = 0.0034014 k( 18) = ( 0.1931818 -0.0000000 0.0000000), wk = 0.0034014 k( 19) = ( 0.2045454 -0.0000000 -0.0000000), wk = 0.0034014 k( 20) = ( 0.2159091 -0.0000000 0.0000000), wk = 0.0034014 k( 21) = ( 0.2272727 -0.0000000 0.0000000), wk = 0.0034014 k( 22) = ( 0.2386364 -0.0000000 -0.0000000), wk = 0.0034014 k( 23) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0034014 k( 24) = ( 0.2613636 -0.0000000 0.0000000), wk = 0.0034014 k( 25) = ( 0.2727273 -0.0000000 -0.0000000), wk = 0.0034014 k( 26) = ( 0.2840909 -0.0000000 -0.0000000), wk = 0.0034014 k( 27) = ( 0.2954545 -0.0000000 -0.0000000), wk = 0.0034014 k( 28) = ( 0.3068182 -0.0000000 -0.0000000), wk = 0.0034014 k( 29) = ( 0.3181818 -0.0000000 0.0000000), wk = 0.0034014 k( 30) = ( 0.3295455 -0.0000000 -0.0000000), wk = 0.0034014 k( 31) = ( 0.3409091 -0.0000000 -0.0000000), wk = 0.0034014 k( 32) = ( 0.3522727 -0.0000000 -0.0000000), wk = 0.0034014 k( 33) = ( 0.3636364 -0.0000000 -0.0000000), wk = 0.0034014 k( 34) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0034014 k( 35) = ( 0.3863636 -0.0000000 0.0000000), wk = 0.0034014 k( 36) = ( 0.3977273 -0.0000000 -0.0000000), wk = 0.0034014 k( 37) = ( 0.4090909 -0.0000000 -0.0000000), wk = 0.0034014 k( 38) = ( 0.4204545 0.0000000 -0.0000000), wk = 0.0034014 k( 39) = ( 0.4318182 -0.0000000 0.0000000), wk = 0.0034014 k( 40) = ( 0.4431818 -0.0000000 0.0000000), wk = 0.0034014 k( 41) = ( 0.4545455 -0.0000000 -0.0000000), wk = 0.0034014 k( 42) = ( 0.4659091 -0.0000000 -0.0000000), wk = 0.0034014 k( 43) = ( 0.4772727 -0.0000000 0.0000000), wk = 0.0034014 k( 44) = ( 0.4886364 -0.0000000 0.0000000), wk = 0.0034014 k( 45) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0034014 k( 46) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0034014 k( 47) = ( 0.5000000 0.0066131 -0.0066131), wk = 0.0034014 k( 48) = ( 0.5000000 0.0132263 -0.0132263), wk = 0.0034014 k( 49) = ( 0.5000000 0.0198394 -0.0198394), wk = 0.0034014 k( 50) = ( 0.5000000 0.0264526 -0.0264526), wk = 0.0034014 k( 51) = ( 0.5000000 0.0330657 -0.0330657), wk = 0.0034014 k( 52) = ( 0.5000000 0.0396788 -0.0396789), wk = 0.0034014 k( 53) = ( 0.5000000 0.0462920 -0.0462920), wk = 0.0034014 k( 54) = ( 0.5000000 0.0529051 -0.0529051), wk = 0.0034014 k( 55) = ( 0.5000000 0.0595183 -0.0595183), wk = 0.0034014 k( 56) = ( 0.5000000 0.0661314 -0.0661314), wk = 0.0034014 k( 57) = ( 0.5000000 0.0727445 -0.0727446), wk = 0.0034014 k( 58) = ( 0.5000000 0.0793577 -0.0793577), wk = 0.0034014 k( 59) = ( 0.5000000 0.0859708 -0.0859708), wk = 0.0034014 k( 60) = ( 0.5000000 0.0925840 -0.0925840), wk = 0.0034014 k( 61) = ( 0.5000000 0.0991971 -0.0991971), wk = 0.0034014 k( 62) = ( 0.5000000 0.1058103 -0.1058103), wk = 0.0034014 k( 63) = ( 0.5000000 0.1124234 -0.1124234), wk = 0.0034014 k( 64) = ( 0.5000000 0.1190365 -0.1190365), wk = 0.0034014 k( 65) = ( 0.5000000 0.1256497 -0.1256497), wk = 0.0034014 k( 66) = ( 0.5000000 0.1322628 -0.1322628), wk = 0.0034014 k( 67) = ( 0.5000000 0.1388760 -0.1388760), wk = 0.0034014 k( 68) = ( 0.5000000 0.1454891 -0.1454891), wk = 0.0034014 k( 69) = ( 0.5000000 0.1521022 -0.1521023), wk = 0.0034014 k( 70) = ( 0.5000000 0.1587154 -0.1587154), wk = 0.0034014 k( 71) = ( 0.5000000 0.1653285 -0.1653285), wk = 0.0034014 k( 72) = ( 0.5000000 0.1719417 -0.1719417), wk = 0.0034014 k( 73) = ( 0.5000000 0.1785548 -0.1785548), wk = 0.0034014 k( 74) = ( 0.5000000 0.1851679 -0.1851680), wk = 0.0034014 k( 75) = ( 0.5000000 0.1917811 -0.1917811), wk = 0.0034014 k( 76) = ( 0.8082189 0.5000000 0.1917811), wk = 0.0034014 k( 77) = ( 0.8015185 0.5000000 0.1984815), wk = 0.0034014 k( 78) = ( 0.7948181 0.5000000 0.2051819), wk = 0.0034014 k( 79) = ( 0.7881177 0.5000000 0.2118823), wk = 0.0034014 k( 80) = ( 0.7814173 0.5000000 0.2185827), wk = 0.0034014 k( 81) = ( 0.7747169 0.5000000 0.2252831), wk = 0.0034014 k( 82) = ( 0.7680164 0.5000000 0.2319836), wk = 0.0034014 k( 83) = ( 0.7613160 0.5000000 0.2386840), wk = 0.0034014 k( 84) = ( 0.7546156 0.5000000 0.2453844), wk = 0.0034014 k( 85) = ( 0.7479152 0.5000000 0.2520848), wk = 0.0034014 k( 86) = ( 0.7412148 0.5000000 0.2587852), wk = 0.0034014 k( 87) = ( 0.7345144 0.5000000 0.2654856), wk = 0.0034014 k( 88) = ( 0.7278140 0.5000000 0.2721860), wk = 0.0034014 k( 89) = ( 0.7211136 0.5000000 0.2788864), wk = 0.0034014 k( 90) = ( 0.7144132 0.5000000 0.2855869), wk = 0.0034014 k( 91) = ( 0.7077127 0.5000000 0.2922873), wk = 0.0034014 k( 92) = ( 0.7010123 0.5000000 0.2989877), wk = 0.0034014 k( 93) = ( 0.6943119 0.5000000 0.3056881), wk = 0.0034014 k( 94) = ( 0.6876115 0.5000000 0.3123885), wk = 0.0034014 k( 95) = ( 0.6809111 0.5000000 0.3190889), wk = 0.0034014 k( 96) = ( 0.6742107 0.5000000 0.3257893), wk = 0.0034014 k( 97) = ( 0.6675103 0.5000000 0.3324897), wk = 0.0034014 k( 98) = ( 0.6608099 0.5000000 0.3391901), wk = 0.0034014 k( 99) = ( 0.6541094 0.5000000 0.3458905), wk = 0.0034014 k( 100) = ( 0.6474090 0.5000000 0.3525910), wk = 0.0034014 k( 101) = ( 0.6407086 0.5000000 0.3592914), wk = 0.0034014 k( 102) = ( 0.6340082 0.5000000 0.3659918), wk = 0.0034014 k( 103) = ( 0.6273078 0.5000000 0.3726922), wk = 0.0034014 k( 104) = ( 0.6206074 0.5000000 0.3793926), wk = 0.0034014 k( 105) = ( 0.6139070 0.5000000 0.3860930), wk = 0.0034014 k( 106) = ( 0.6072066 0.5000000 0.3927934), wk = 0.0034014 k( 107) = ( 0.6005062 0.5000000 0.3994938), wk = 0.0034014 k( 108) = ( 0.5938058 0.5000000 0.4061942), wk = 0.0034014 k( 109) = ( 0.5871053 0.5000000 0.4128947), wk = 0.0034014 k( 110) = ( 0.5804049 0.5000000 0.4195951), wk = 0.0034014 k( 111) = ( 0.5737045 0.5000000 0.4262955), wk = 0.0034014 k( 112) = ( 0.5670041 0.5000000 0.4329959), wk = 0.0034014 k( 113) = ( 0.5603037 0.5000000 0.4396963), wk = 0.0034014 k( 114) = ( 0.5536033 0.5000000 0.4463967), wk = 0.0034014 k( 115) = ( 0.5469029 0.5000000 0.4530971), wk = 0.0034014 k( 116) = ( 0.5402025 0.5000000 0.4597975), wk = 0.0034014 k( 117) = ( 0.5335020 0.5000000 0.4664979), wk = 0.0034014 k( 118) = ( 0.5268016 0.5000000 0.4731984), wk = 0.0034014 k( 119) = ( 0.5201012 0.5000000 0.4798988), wk = 0.0034014 k( 120) = ( 0.5134008 0.5000000 0.4865992), wk = 0.0034014 k( 121) = ( 0.5067004 0.5000000 0.4932996), wk = 0.0034014 k( 122) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 123) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 124) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0034014 k( 125) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0034014 k( 126) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0034014 k( 127) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0034014 k( 128) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0034014 k( 129) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0034014 k( 130) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0034014 k( 131) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0034014 k( 132) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0034014 k( 133) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0034014 k( 134) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0034014 k( 135) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0034014 k( 136) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0034014 k( 137) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0034014 k( 138) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0034014 k( 139) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0034014 k( 140) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0034014 k( 141) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0034014 k( 142) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0034014 k( 143) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0034014 k( 144) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0034014 k( 145) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0034014 k( 146) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0034014 k( 147) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0034014 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 150) = ( 0.0066517 -0.0000000 -0.0066517), wk = 0.0034014 k( 151) = ( 0.0133035 -0.0000000 -0.0133035), wk = 0.0034014 k( 152) = ( 0.0199552 -0.0000000 -0.0199552), wk = 0.0034014 k( 153) = ( 0.0266070 -0.0000000 -0.0266070), wk = 0.0034014 k( 154) = ( 0.0332587 -0.0000000 -0.0332587), wk = 0.0034014 k( 155) = ( 0.0399105 -0.0000000 -0.0399105), wk = 0.0034014 k( 156) = ( 0.0465622 -0.0000000 -0.0465622), wk = 0.0034014 k( 157) = ( 0.0532139 -0.0000000 -0.0532139), wk = 0.0034014 k( 158) = ( 0.0598657 -0.0000000 -0.0598657), wk = 0.0034014 k( 159) = ( 0.0665174 -0.0000000 -0.0665174), wk = 0.0034014 k( 160) = ( 0.0731692 -0.0000000 -0.0731692), wk = 0.0034014 k( 161) = ( 0.0798209 -0.0000000 -0.0798209), wk = 0.0034014 k( 162) = ( 0.0864726 -0.0000000 -0.0864726), wk = 0.0034014 k( 163) = ( 0.0931244 -0.0000000 -0.0931244), wk = 0.0034014 k( 164) = ( 0.0997761 0.0000000 -0.0997761), wk = 0.0034014 k( 165) = ( 0.1064279 -0.0000000 -0.1064279), wk = 0.0034014 k( 166) = ( 0.1130796 -0.0000000 -0.1130796), wk = 0.0034014 k( 167) = ( 0.1197313 -0.0000000 -0.1197313), wk = 0.0034014 k( 168) = ( 0.1263831 -0.0000000 -0.1263831), wk = 0.0034014 k( 169) = ( 0.1330348 -0.0000000 -0.1330348), wk = 0.0034014 k( 170) = ( 0.1396866 -0.0000000 -0.1396866), wk = 0.0034014 k( 171) = ( 0.1463383 -0.0000000 -0.1463383), wk = 0.0034014 k( 172) = ( 0.1529900 -0.0000000 -0.1529901), wk = 0.0034014 k( 173) = ( 0.1596418 -0.0000000 -0.1596418), wk = 0.0034014 k( 174) = ( 0.1662935 -0.0000000 -0.1662935), wk = 0.0034014 k( 175) = ( 0.1729453 -0.0000000 -0.1729453), wk = 0.0034014 k( 176) = ( 0.1795970 -0.0000000 -0.1795970), wk = 0.0034014 k( 177) = ( 0.1862488 -0.0000000 -0.1862488), wk = 0.0034014 k( 178) = ( 0.1929005 -0.0000000 -0.1929005), wk = 0.0034014 k( 179) = ( 0.1995522 0.0000000 -0.1995522), wk = 0.0034014 k( 180) = ( 0.2062040 -0.0000000 -0.2062040), wk = 0.0034014 k( 181) = ( 0.2128557 -0.0000000 -0.2128557), wk = 0.0034014 k( 182) = ( 0.2195075 -0.0000000 -0.2195075), wk = 0.0034014 k( 183) = ( 0.2261592 -0.0000000 -0.2261592), wk = 0.0034014 k( 184) = ( 0.2328109 -0.0000000 -0.2328109), wk = 0.0034014 k( 185) = ( 0.2394627 -0.0000000 -0.2394627), wk = 0.0034014 k( 186) = ( 0.2461144 -0.0000000 -0.2461144), wk = 0.0034014 k( 187) = ( 0.2527662 -0.0000000 -0.2527662), wk = 0.0034014 k( 188) = ( 0.2594179 -0.0000000 -0.2594179), wk = 0.0034014 k( 189) = ( 0.2660696 -0.0000000 -0.2660697), wk = 0.0034014 k( 190) = ( 0.2727214 -0.0000000 -0.2727214), wk = 0.0034014 k( 191) = ( 0.2793731 -0.0000000 -0.2793731), wk = 0.0034014 k( 192) = ( 0.2860249 -0.0000000 -0.2860249), wk = 0.0034014 k( 193) = ( 0.2926766 -0.0000000 -0.2926766), wk = 0.0034014 k( 194) = ( 0.2993284 -0.0000000 -0.2993284), wk = 0.0034014 k( 195) = ( 0.3059801 -0.0000000 -0.3059801), wk = 0.0034014 k( 196) = ( 0.3126318 -0.0000000 -0.3126318), wk = 0.0034014 k( 197) = ( 0.3192836 -0.0000000 -0.3192836), wk = 0.0034014 k( 198) = ( 0.3259353 -0.0000000 -0.3259353), wk = 0.0034014 k( 199) = ( 0.3325871 -0.0000000 -0.3325871), wk = 0.0034014 k( 200) = ( 0.3392388 -0.0000000 -0.3392388), wk = 0.0034014 k( 201) = ( 0.3458906 -0.0000000 -0.3458906), wk = 0.0034014 k( 202) = ( 0.6541094 0.3458905 -0.0000000), wk = 0.0034014 k( 203) = ( 0.6474090 0.3525910 -0.0000000), wk = 0.0034014 k( 204) = ( 0.6407086 0.3592914 -0.0000000), wk = 0.0034014 k( 205) = ( 0.6340082 0.3659918 -0.0000000), wk = 0.0034014 k( 206) = ( 0.6273078 0.3726922 -0.0000000), wk = 0.0034014 k( 207) = ( 0.6206074 0.3793926 -0.0000000), wk = 0.0034014 k( 208) = ( 0.6139070 0.3860930 0.0000000), wk = 0.0034014 k( 209) = ( 0.6072066 0.3927934 0.0000000), wk = 0.0034014 k( 210) = ( 0.6005062 0.3994938 0.0000000), wk = 0.0034014 k( 211) = ( 0.5938058 0.4061942 0.0000000), wk = 0.0034014 k( 212) = ( 0.5871053 0.4128947 -0.0000000), wk = 0.0034014 k( 213) = ( 0.5804049 0.4195951 0.0000000), wk = 0.0034014 k( 214) = ( 0.5737045 0.4262955 0.0000000), wk = 0.0034014 k( 215) = ( 0.5670041 0.4329959 0.0000000), wk = 0.0034014 k( 216) = ( 0.5603037 0.4396963 0.0000000), wk = 0.0034014 k( 217) = ( 0.5536033 0.4463967 0.0000000), wk = 0.0034014 k( 218) = ( 0.5469029 0.4530971 -0.0000000), wk = 0.0034014 k( 219) = ( 0.5402025 0.4597975 -0.0000000), wk = 0.0034014 k( 220) = ( 0.5335020 0.4664979 0.0000000), wk = 0.0034014 k( 221) = ( 0.5268016 0.4731984 0.0000000), wk = 0.0034014 k( 222) = ( 0.5201012 0.4798988 0.0000000), wk = 0.0034014 k( 223) = ( 0.5134008 0.4865992 -0.0000000), wk = 0.0034014 k( 224) = ( 0.5067004 0.4932996 -0.0000000), wk = 0.0034014 k( 225) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 226) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 227) = ( 0.5171233 0.5171233 0.0213090), wk = 0.0034014 k( 228) = ( 0.5342465 0.5342465 0.0426180), wk = 0.0034014 k( 229) = ( 0.5513698 0.5513698 0.0639270), wk = 0.0034014 k( 230) = ( 0.5684931 0.5684931 0.0852360), wk = 0.0034014 k( 231) = ( 0.5856164 0.5856164 0.1065450), wk = 0.0034014 k( 232) = ( 0.6027396 0.6027396 0.1278541), wk = 0.0034014 k( 233) = ( 0.6198629 0.6198629 0.1491631), wk = 0.0034014 k( 234) = ( 0.6369862 0.6369862 0.1704721), wk = 0.0034014 k( 235) = ( 0.6541094 0.6541094 0.1917811), wk = 0.0034014 k( 236) = ( 0.6541094 0.6541094 0.1917811), wk = 0.0034014 k( 237) = ( 0.6502567 0.6502567 0.1994866), wk = 0.0034014 k( 238) = ( 0.6464040 0.6464040 0.2071920), wk = 0.0034014 k( 239) = ( 0.6425512 0.6425512 0.2148975), wk = 0.0034014 k( 240) = ( 0.6386985 0.6386985 0.2226030), wk = 0.0034014 k( 241) = ( 0.6348458 0.6348458 0.2303085), wk = 0.0034014 k( 242) = ( 0.6309930 0.6309930 0.2380139), wk = 0.0034014 k( 243) = ( 0.6271403 0.6271403 0.2457194), wk = 0.0034014 k( 244) = ( 0.6232876 0.6232876 0.2534249), wk = 0.0034014 k( 245) = ( 0.6194348 0.6194348 0.2611304), wk = 0.0034014 k( 246) = ( 0.6155821 0.6155821 0.2688358), wk = 0.0034014 k( 247) = ( 0.6117293 0.6117293 0.2765413), wk = 0.0034014 k( 248) = ( 0.6078766 0.6078766 0.2842468), wk = 0.0034014 k( 249) = ( 0.6040239 0.6040239 0.2919522), wk = 0.0034014 k( 250) = ( 0.6001711 0.6001711 0.2996577), wk = 0.0034014 k( 251) = ( 0.5963184 0.5963184 0.3073632), wk = 0.0034014 k( 252) = ( 0.5924657 0.5924657 0.3150687), wk = 0.0034014 k( 253) = ( 0.5886129 0.5886129 0.3227741), wk = 0.0034014 k( 254) = ( 0.5847602 0.5847602 0.3304796), wk = 0.0034014 k( 255) = ( 0.5809075 0.5809075 0.3381851), wk = 0.0034014 k( 256) = ( 0.5770547 0.5770547 0.3458905), wk = 0.0034014 k( 257) = ( 0.5732020 0.5732020 0.3535960), wk = 0.0034014 k( 258) = ( 0.5693493 0.5693492 0.3613015), wk = 0.0034014 k( 259) = ( 0.5654965 0.5654965 0.3690070), wk = 0.0034014 k( 260) = ( 0.5616438 0.5616438 0.3767124), wk = 0.0034014 k( 261) = ( 0.5577910 0.5577910 0.3844179), wk = 0.0034014 k( 262) = ( 0.5539383 0.5539383 0.3921234), wk = 0.0034014 k( 263) = ( 0.5500856 0.5500856 0.3998289), wk = 0.0034014 k( 264) = ( 0.5462328 0.5462328 0.4075343), wk = 0.0034014 k( 265) = ( 0.5423801 0.5423801 0.4152398), wk = 0.0034014 k( 266) = ( 0.5385274 0.5385274 0.4229453), wk = 0.0034014 k( 267) = ( 0.5346746 0.5346746 0.4306507), wk = 0.0034014 k( 268) = ( 0.5308219 0.5308219 0.4383562), wk = 0.0034014 k( 269) = ( 0.5269691 0.5269691 0.4460617), wk = 0.0034014 k( 270) = ( 0.5231164 0.5231164 0.4537672), wk = 0.0034014 k( 271) = ( 0.5192637 0.5192637 0.4614726), wk = 0.0034014 k( 272) = ( 0.5154110 0.5154110 0.4691781), wk = 0.0034014 k( 273) = ( 0.5115582 0.5115582 0.4768836), wk = 0.0034014 k( 274) = ( 0.5077055 0.5077055 0.4845891), wk = 0.0034014 k( 275) = ( 0.5038527 0.5038527 0.4922945), wk = 0.0034014 k( 276) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 277) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0034014 k( 278) = ( 0.5181305 0.0203465 0.0203465), wk = 0.0034014 k( 279) = ( 0.5362611 0.0406930 0.0406930), wk = 0.0034014 k( 280) = ( 0.5543916 0.0610395 0.0610395), wk = 0.0034014 k( 281) = ( 0.5725221 0.0813860 0.0813860), wk = 0.0034014 k( 282) = ( 0.5906526 0.1017325 0.1017325), wk = 0.0034014 k( 283) = ( 0.6087831 0.1220790 0.1220790), wk = 0.0034014 k( 284) = ( 0.6269137 0.1424255 0.1424255), wk = 0.0034014 k( 285) = ( 0.6450442 0.1627720 0.1627720), wk = 0.0034014 k( 286) = ( 0.6631747 0.1831185 0.1831185), wk = 0.0034014 k( 287) = ( 0.6813052 0.2034650 0.2034650), wk = 0.0034014 k( 288) = ( 0.6994358 0.2238115 0.2238115), wk = 0.0034014 k( 289) = ( 0.7175663 0.2441580 0.2441580), wk = 0.0034014 k( 290) = ( 0.7356968 0.2645045 0.2645045), wk = 0.0034014 k( 291) = ( 0.7538273 0.2848510 0.2848510), wk = 0.0034014 k( 292) = ( 0.7719579 0.3051975 0.3051975), wk = 0.0034014 k( 293) = ( 0.7900884 0.3255440 0.3255440), wk = 0.0034014 k( 294) = ( 0.8082189 0.3458905 0.3458905), wk = 0.0034014 Dense grid: 65889 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 64779 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 460, 32) NL pseudopotentials 0.48 Mb ( 230, 138) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.01 Mb ( 1831) G-vector shells 0.01 Mb ( 1444) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 460, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.13 Mb ( 138, 2, 32) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Cs2O.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.1 secs Computing kpt #: 2 total cpu time spent up to now is 4.3 secs Computing kpt #: 3 total cpu time spent up to now is 5.3 secs Computing kpt #: 4 total cpu time spent up to now is 6.4 secs Computing kpt #: 5 total cpu time spent up to now is 7.5 secs Computing kpt #: 6 total cpu time spent up to now is 8.6 secs Computing kpt #: 7 total cpu time spent up to now is 9.7 secs Computing kpt #: 8 total cpu time spent up to now is 10.7 secs Computing kpt #: 9 total cpu time spent up to now is 11.9 secs Computing kpt #: 10 total cpu time spent up to now is 13.0 secs Computing kpt #: 11 total cpu time spent up to now is 14.1 secs Computing kpt #: 12 total cpu time spent up to now is 15.3 secs Computing kpt #: 13 total cpu time spent up to now is 16.4 secs Computing kpt #: 14 total cpu time spent up to now is 17.6 secs Computing kpt #: 15 total cpu time spent up to now is 18.9 secs Computing kpt #: 16 total cpu time spent up to now is 20.2 secs Computing kpt #: 17 total cpu time spent up to now is 21.5 secs Computing kpt #: 18 total cpu time spent up to now is 22.8 secs Computing kpt #: 19 total cpu time spent up to now is 24.1 secs Computing kpt #: 20 total cpu time spent up to now is 25.2 secs Computing kpt #: 21 total cpu time spent up to now is 26.3 secs Computing kpt #: 22 total cpu time spent up to now is 27.3 secs Computing kpt #: 23 total cpu time spent up to now is 28.4 secs Computing kpt #: 24 total cpu time spent up to now is 29.5 secs Computing kpt #: 25 total cpu time spent up to now is 30.5 secs Computing kpt #: 26 total cpu time spent up to now is 31.5 secs Computing kpt #: 27 total cpu time spent up to now is 32.5 secs Computing kpt #: 28 total cpu time spent up to now is 33.5 secs Computing kpt #: 29 total cpu time spent up to now is 34.5 secs Computing kpt #: 30 total cpu time spent up to now is 35.5 secs Computing kpt #: 31 total cpu time spent up to now is 36.5 secs Computing kpt #: 32 total cpu time spent up to now is 37.5 secs Computing kpt #: 33 total cpu time spent up to now is 38.5 secs Computing kpt #: 34 total cpu time spent up to now is 39.4 secs Computing kpt #: 35 total cpu time spent up to now is 40.4 secs Computing kpt #: 36 total cpu time spent up to now is 41.3 secs Computing kpt #: 37 total cpu time spent up to now is 42.3 secs Computing kpt #: 38 total cpu time spent up to now is 43.3 secs Computing kpt #: 39 total cpu time spent up to now is 44.1 secs Computing kpt #: 40 total cpu time spent up to now is 45.1 secs Computing kpt #: 41 total cpu time spent up to now is 46.0 secs Computing kpt #: 42 total cpu time spent up to now is 46.9 secs Computing kpt #: 43 total cpu time spent up to now is 47.9 secs Computing kpt #: 44 total cpu time spent up to now is 48.8 secs Computing kpt #: 45 total cpu time spent up to now is 49.8 secs Computing kpt #: 46 total cpu time spent up to now is 50.7 secs Computing kpt #: 47 total cpu time spent up to now is 51.7 secs Computing kpt #: 48 total cpu time spent up to now is 52.6 secs Computing kpt #: 49 total cpu time spent up to now is 53.5 secs Computing kpt #: 50 total cpu time spent up to now is 54.5 secs Computing kpt #: 51 total cpu time spent up to now is 55.4 secs Computing kpt #: 52 total cpu time spent up to now is 56.3 secs Computing kpt #: 53 total cpu time spent up to now is 57.1 secs Computing kpt #: 54 total cpu time spent up to now is 58.1 secs Computing kpt #: 55 total cpu time spent up to now is 59.1 secs Computing kpt #: 56 total cpu time spent up to now is 60.1 secs Computing kpt #: 57 total cpu time spent up to now is 61.1 secs Computing kpt #: 58 total cpu time spent up to now is 62.1 secs Computing kpt #: 59 total cpu time spent up to now is 63.2 secs Computing kpt #: 60 total cpu time spent up to now is 64.2 secs Computing kpt #: 61 total cpu time spent up to now is 65.2 secs Computing kpt #: 62 total cpu time spent up to now is 66.2 secs Computing kpt #: 63 total cpu time spent up to now is 67.2 secs Computing kpt #: 64 total cpu time spent up to now is 68.2 secs Computing kpt #: 65 total cpu time spent up to now is 69.4 secs Computing kpt #: 66 total cpu time spent up to now is 70.4 secs Computing kpt #: 67 total cpu time spent up to now is 71.5 secs Computing kpt #: 68 total cpu time spent up to now is 72.6 secs Computing kpt #: 69 total cpu time spent up to now is 73.7 secs Computing kpt #: 70 total cpu time spent up to now is 74.8 secs Computing kpt #: 71 total cpu time spent up to now is 76.0 secs Computing kpt #: 72 total cpu time spent up to now is 77.2 secs Computing kpt #: 73 total cpu time spent up to now is 78.6 secs Computing kpt #: 74 total cpu time spent up to now is 79.9 secs Computing kpt #: 75 total cpu time spent up to now is 81.2 secs Computing kpt #: 76 total cpu time spent up to now is 82.6 secs Computing kpt #: 77 total cpu time spent up to now is 83.9 secs Computing kpt #: 78 total cpu time spent up to now is 85.2 secs Computing kpt #: 79 total cpu time spent up to now is 86.5 secs Computing kpt #: 80 total cpu time spent up to now is 87.8 secs Computing kpt #: 81 total cpu time spent up to now is 89.1 secs Computing kpt #: 82 total cpu time spent up to now is 90.4 secs Computing kpt #: 83 total cpu time spent up to now is 91.7 secs Computing kpt #: 84 total cpu time spent up to now is 93.0 secs Computing kpt #: 85 total cpu time spent up to now is 94.2 secs Computing kpt #: 86 total cpu time spent up to now is 95.5 secs Computing kpt #: 87 total cpu time spent up to now is 96.8 secs Computing kpt #: 88 total cpu time spent up to now is 98.2 secs Computing kpt #: 89 total cpu time spent up to now is 99.5 secs Computing kpt #: 90 total cpu time spent up to now is 101.1 secs Computing kpt #: 91 total cpu time spent up to now is 102.4 secs Computing kpt #: 92 total cpu time spent up to now is 103.7 secs Computing kpt #: 93 total cpu time spent up to now is 104.9 secs Computing kpt #: 94 total cpu time spent up to now is 105.9 secs Computing kpt #: 95 total cpu time spent up to now is 107.0 secs Computing kpt #: 96 total cpu time spent up to now is 108.0 secs Computing kpt #: 97 total cpu time spent up to now is 109.0 secs Computing kpt #: 98 total cpu time spent up to now is 110.0 secs Computing kpt #: 99 total cpu time spent up to now is 111.0 secs Computing kpt #: 100 total cpu time spent up to now is 111.9 secs Computing kpt #: 101 total cpu time spent up to now is 112.9 secs Computing kpt #: 102 total cpu time spent up to now is 113.9 secs Computing kpt #: 103 total cpu time spent up to now is 114.9 secs Computing kpt #: 104 total cpu time spent up to now is 115.9 secs Computing kpt #: 105 total cpu time spent up to now is 116.9 secs Computing kpt #: 106 total cpu time spent up to now is 117.9 secs Computing kpt #: 107 total cpu time spent up to now is 118.9 secs Computing kpt #: 108 total cpu time spent up to now is 119.9 secs Computing kpt #: 109 total cpu time spent up to now is 120.9 secs Computing kpt #: 110 total cpu time spent up to now is 122.0 secs Computing kpt #: 111 total cpu time spent up to now is 123.1 secs Computing kpt #: 112 total cpu time spent up to now is 124.2 secs Computing kpt #: 113 total cpu time spent up to now is 125.5 secs Computing kpt #: 114 total cpu time spent up to now is 126.7 secs Computing kpt #: 115 total cpu time spent up to now is 128.8 secs Computing kpt #: 116 total cpu time spent up to now is 130.3 secs Computing kpt #: 117 total cpu time spent up to now is 131.9 secs Computing kpt #: 118 total cpu time spent up to now is 133.4 secs Computing kpt #: 119 total cpu time spent up to now is 134.9 secs Computing kpt #: 120 total cpu time spent up to now is 136.3 secs Computing kpt #: 121 total cpu time spent up to now is 137.9 secs Computing kpt #: 122 total cpu time spent up to now is 139.6 secs Computing kpt #: 123 total cpu time spent up to now is 140.9 secs Computing kpt #: 124 total cpu time spent up to now is 142.4 secs Computing kpt #: 125 total cpu time spent up to now is 143.8 secs Computing kpt #: 126 total cpu time spent up to now is 145.1 secs Computing kpt #: 127 total cpu time spent up to now is 146.5 secs Computing kpt #: 128 total cpu time spent up to now is 147.9 secs Computing kpt #: 129 total cpu time spent up to now is 149.2 secs Computing kpt #: 130 total cpu time spent up to now is 150.5 secs Computing kpt #: 131 total cpu time spent up to now is 151.9 secs Computing kpt #: 132 total cpu time spent up to now is 153.3 secs Computing kpt #: 133 total cpu time spent up to now is 154.9 secs Computing kpt #: 134 total cpu time spent up to now is 156.4 secs Computing kpt #: 135 total cpu time spent up to now is 157.8 secs Computing kpt #: 136 total cpu time spent up to now is 159.2 secs Computing kpt #: 137 total cpu time spent up to now is 160.5 secs Computing kpt #: 138 total cpu time spent up to now is 161.7 secs Computing kpt #: 139 total cpu time spent up to now is 162.9 secs Computing kpt #: 140 total cpu time spent up to now is 164.0 secs Computing kpt #: 141 total cpu time spent up to now is 165.1 secs Computing kpt #: 142 total cpu time spent up to now is 166.3 secs Computing kpt #: 143 total cpu time spent up to now is 167.4 secs Computing kpt #: 144 total cpu time spent up to now is 168.5 secs Computing kpt #: 145 total cpu time spent up to now is 169.5 secs Computing kpt #: 146 total cpu time spent up to now is 170.6 secs Computing kpt #: 147 total cpu time spent up to now is 171.7 secs Computing kpt #: 148 total cpu time spent up to now is 172.8 secs Computing kpt #: 149 total cpu time spent up to now is 173.9 secs Computing kpt #: 150 total cpu time spent up to now is 175.0 secs Computing kpt #: 151 total cpu time spent up to now is 176.1 secs Computing kpt #: 152 total cpu time spent up to now is 177.2 secs Computing kpt #: 153 total cpu time spent up to now is 178.3 secs Computing kpt #: 154 total cpu time spent up to now is 179.4 secs Computing kpt #: 155 total cpu time spent up to now is 180.4 secs Computing kpt #: 156 total cpu time spent up to now is 181.5 secs Computing kpt #: 157 total cpu time spent up to now is 182.6 secs Computing kpt #: 158 total cpu time spent up to now is 183.7 secs Computing kpt #: 159 total cpu time spent up to now is 184.8 secs Computing kpt #: 160 total cpu time spent up to now is 185.9 secs Computing kpt #: 161 total cpu time spent up to now is 187.0 secs Computing kpt #: 162 total cpu time spent up to now is 188.0 secs Computing kpt #: 163 total cpu time spent up to now is 189.1 secs Computing kpt #: 164 total cpu time spent up to now is 190.2 secs Computing kpt #: 165 total cpu time spent up to now is 191.2 secs Computing kpt #: 166 total cpu time spent up to now is 192.4 secs Computing kpt #: 167 total cpu time spent up to now is 193.4 secs Computing kpt #: 168 total cpu time spent up to now is 194.4 secs Computing kpt #: 169 total cpu time spent up to now is 195.4 secs Computing kpt #: 170 total cpu time spent up to now is 196.4 secs Computing kpt #: 171 total cpu time spent up to now is 197.4 secs Computing kpt #: 172 total cpu time spent up to now is 198.4 secs Computing kpt #: 173 total cpu time spent up to now is 199.3 secs Computing kpt #: 174 total cpu time spent up to now is 200.3 secs Computing kpt #: 175 total cpu time spent up to now is 201.3 secs Computing kpt #: 176 total cpu time spent up to now is 202.3 secs Computing kpt #: 177 total cpu time spent up to now is 203.2 secs Computing kpt #: 178 total cpu time spent up to now is 204.1 secs Computing kpt #: 179 total cpu time spent up to now is 205.1 secs Computing kpt #: 180 total cpu time spent up to now is 206.1 secs Computing kpt #: 181 total cpu time spent up to now is 207.1 secs Computing kpt #: 182 total cpu time spent up to now is 208.2 secs Computing kpt #: 183 total cpu time spent up to now is 209.2 secs Computing kpt #: 184 total cpu time spent up to now is 210.2 secs Computing kpt #: 185 total cpu time spent up to now is 211.2 secs Computing kpt #: 186 total cpu time spent up to now is 212.2 secs Computing kpt #: 187 total cpu time spent up to now is 213.2 secs Computing kpt #: 188 total cpu time spent up to now is 214.2 secs Computing kpt #: 189 total cpu time spent up to now is 215.3 secs Computing kpt #: 190 total cpu time spent up to now is 216.3 secs Computing kpt #: 191 total cpu time spent up to now is 217.4 secs Computing kpt #: 192 total cpu time spent up to now is 218.4 secs Computing kpt #: 193 total cpu time spent up to now is 219.5 secs Computing kpt #: 194 total cpu time spent up to now is 220.6 secs Computing kpt #: 195 total cpu time spent up to now is 221.9 secs Computing kpt #: 196 total cpu time spent up to now is 223.3 secs Computing kpt #: 197 total cpu time spent up to now is 224.6 secs Computing kpt #: 198 total cpu time spent up to now is 225.7 secs Computing kpt #: 199 total cpu time spent up to now is 226.9 secs Computing kpt #: 200 total cpu time spent up to now is 228.0 secs Computing kpt #: 201 total cpu time spent up to now is 229.1 secs Computing kpt #: 202 total cpu time spent up to now is 230.3 secs Computing kpt #: 203 total cpu time spent up to now is 231.4 secs Computing kpt #: 204 total cpu time spent up to now is 232.5 secs Computing kpt #: 205 total cpu time spent up to now is 233.6 secs Computing kpt #: 206 total cpu time spent up to now is 234.6 secs Computing kpt #: 207 total cpu time spent up to now is 235.7 secs Computing kpt #: 208 total cpu time spent up to now is 236.8 secs Computing kpt #: 209 total cpu time spent up to now is 237.8 secs Computing kpt #: 210 total cpu time spent up to now is 238.9 secs Computing kpt #: 211 total cpu time spent up to now is 239.9 secs Computing kpt #: 212 total cpu time spent up to now is 241.0 secs Computing kpt #: 213 total cpu time spent up to now is 242.0 secs Computing kpt #: 214 total cpu time spent up to now is 243.1 secs Computing kpt #: 215 total cpu time spent up to now is 244.1 secs Computing kpt #: 216 total cpu time spent up to now is 245.1 secs Computing kpt #: 217 total cpu time spent up to now is 246.1 secs Computing kpt #: 218 total cpu time spent up to now is 247.1 secs Computing kpt #: 219 total cpu time spent up to now is 248.1 secs Computing kpt #: 220 total cpu time spent up to now is 249.1 secs Computing kpt #: 221 total cpu time spent up to now is 250.1 secs Computing kpt #: 222 total cpu time spent up to now is 251.2 secs Computing kpt #: 223 total cpu time spent up to now is 252.2 secs Computing kpt #: 224 total cpu time spent up to now is 253.2 secs Computing kpt #: 225 total cpu time spent up to now is 254.3 secs Computing kpt #: 226 total cpu time spent up to now is 255.3 secs Computing kpt #: 227 total cpu time spent up to now is 256.3 secs Computing kpt #: 228 total cpu time spent up to now is 257.4 secs Computing kpt #: 229 total cpu time spent up to now is 258.4 secs Computing kpt #: 230 total cpu time spent up to now is 259.5 secs Computing kpt #: 231 total cpu time spent up to now is 260.6 secs Computing kpt #: 232 total cpu time spent up to now is 261.7 secs Computing kpt #: 233 total cpu time spent up to now is 262.8 secs Computing kpt #: 234 total cpu time spent up to now is 263.9 secs Computing kpt #: 235 total cpu time spent up to now is 265.2 secs Computing kpt #: 236 total cpu time spent up to now is 266.4 secs Computing kpt #: 237 total cpu time spent up to now is 267.5 secs Computing kpt #: 238 total cpu time spent up to now is 268.8 secs Computing kpt #: 239 total cpu time spent up to now is 270.1 secs Computing kpt #: 240 total cpu time spent up to now is 271.3 secs Computing kpt #: 241 total cpu time spent up to now is 272.6 secs Computing kpt #: 242 total cpu time spent up to now is 273.9 secs Computing kpt #: 243 total cpu time spent up to now is 275.2 secs Computing kpt #: 244 total cpu time spent up to now is 276.4 secs Computing kpt #: 245 total cpu time spent up to now is 277.5 secs Computing kpt #: 246 total cpu time spent up to now is 278.7 secs Computing kpt #: 247 total cpu time spent up to now is 279.9 secs Computing kpt #: 248 total cpu time spent up to now is 281.1 secs Computing kpt #: 249 total cpu time spent up to now is 282.1 secs Computing kpt #: 250 total cpu time spent up to now is 283.1 secs Computing kpt #: 251 total cpu time spent up to now is 284.2 secs Computing kpt #: 252 total cpu time spent up to now is 285.2 secs Computing kpt #: 253 total cpu time spent up to now is 286.2 secs Computing kpt #: 254 total cpu time spent up to now is 287.3 secs Computing kpt #: 255 total cpu time spent up to now is 288.3 secs Computing kpt #: 256 total cpu time spent up to now is 289.3 secs Computing kpt #: 257 total cpu time spent up to now is 290.3 secs Computing kpt #: 258 total cpu time spent up to now is 291.3 secs Computing kpt #: 259 total cpu time spent up to now is 292.3 secs Computing kpt #: 260 total cpu time spent up to now is 293.3 secs Computing kpt #: 261 total cpu time spent up to now is 294.2 secs Computing kpt #: 262 total cpu time spent up to now is 295.2 secs Computing kpt #: 263 total cpu time spent up to now is 296.2 secs Computing kpt #: 264 total cpu time spent up to now is 297.3 secs Computing kpt #: 265 total cpu time spent up to now is 298.4 secs Computing kpt #: 266 total cpu time spent up to now is 299.5 secs Computing kpt #: 267 total cpu time spent up to now is 300.8 secs Computing kpt #: 268 total cpu time spent up to now is 302.1 secs Computing kpt #: 269 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 304.4 secs Computing kpt #: 270 total cpu time spent up to now is 305.9 secs Computing kpt #: 271 total cpu time spent up to now is 307.3 secs Computing kpt #: 272 total cpu time spent up to now is 309.1 secs Computing kpt #: 273 total cpu time spent up to now is 310.6 secs Computing kpt #: 274 total cpu time spent up to now is 312.0 secs Computing kpt #: 275 total cpu time spent up to now is 313.3 secs Computing kpt #: 276 total cpu time spent up to now is 314.7 secs Computing kpt #: 277 total cpu time spent up to now is 315.5 secs Computing kpt #: 278 total cpu time spent up to now is 316.4 secs Computing kpt #: 279 total cpu time spent up to now is 317.4 secs Computing kpt #: 280 total cpu time spent up to now is 318.3 secs Computing kpt #: 281 total cpu time spent up to now is 319.2 secs Computing kpt #: 282 total cpu time spent up to now is 320.2 secs Computing kpt #: 283 total cpu time spent up to now is 321.2 secs Computing kpt #: 284 total cpu time spent up to now is 322.2 secs Computing kpt #: 285 total cpu time spent up to now is 323.2 secs Computing kpt #: 286 total cpu time spent up to now is 324.3 secs Computing kpt #: 287 total cpu time spent up to now is 325.3 secs Computing kpt #: 288 total cpu time spent up to now is 326.4 secs Computing kpt #: 289 total cpu time spent up to now is 327.5 secs Computing kpt #: 290 total cpu time spent up to now is 328.8 secs Computing kpt #: 291 total cpu time spent up to now is 330.1 secs Computing kpt #: 292 total cpu time spent up to now is 331.3 secs Computing kpt #: 293 total cpu time spent up to now is 332.6 secs Computing kpt #: 294 total cpu time spent up to now is 333.7 secs ethr = 4.17E-08, avg # of iterations = 33.8 total cpu time spent up to now is 333.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8153 PWs) bands (ev): -13.9057 -13.9057 -13.4436 -13.4436 -8.0912 -8.0912 -2.5919 -2.5919 -1.7907 -1.7907 -1.1853 -1.1853 -0.5708 -0.5708 -0.2846 -0.2846 -0.1439 -0.1439 5.6374 5.6374 5.8741 5.8741 5.9151 5.9151 8.0007 8.0007 10.1163 10.1163 11.1036 11.1036 11.1257 11.1257 k = 0.0114-0.0153-0.0095 ( 8173 PWs) bands (ev): -13.9054 -13.9054 -13.4435 -13.4435 -8.0914 -8.0914 -2.5921 -2.5921 -1.7911 -1.7911 -1.1860 -1.1860 -0.5720 -0.5720 -0.2852 -0.2852 -0.1444 -0.1444 5.6390 5.6390 5.8742 5.8742 5.9150 5.9150 8.0050 8.0050 10.1164 10.1164 11.1030 11.1030 11.1253 11.1253 k = 0.0227-0.0307-0.0190 ( 8168 PWs) bands (ev): -13.9043 -13.9043 -13.4434 -13.4434 -8.0921 -8.0921 -2.5928 -2.5928 -1.7925 -1.7925 -1.1882 -1.1882 -0.5755 -0.5755 -0.2870 -0.2870 -0.1459 -0.1459 5.6435 5.6435 5.8746 5.8746 5.9149 5.9149 8.0178 8.0178 10.1166 10.1166 11.0993 11.0993 11.1257 11.1257 k = 0.0341-0.0460-0.0285 ( 8163 PWs) bands (ev): -13.9026 -13.9026 -13.4431 -13.4431 -8.0931 -8.0931 -2.5938 -2.5938 -1.7947 -1.7947 -1.1917 -1.1917 -0.5812 -0.5812 -0.2901 -0.2901 -0.1484 -0.1484 5.6510 5.6510 5.8749 5.8749 5.9151 5.9151 8.0389 8.0389 10.1169 10.1169 11.0901 11.0901 11.1296 11.1296 k = 0.0455-0.0614-0.0380 ( 8169 PWs) bands (ev): -13.9002 -13.9002 -13.4428 -13.4428 -8.0946 -8.0946 -2.5953 -2.5953 -1.7979 -1.7979 -1.1966 -1.1966 -0.5891 -0.5891 -0.2945 -0.2945 -0.1520 -0.1520 5.6612 5.6612 5.8750 5.8750 5.9163 5.9163 8.0677 8.0677 10.1176 10.1176 11.0752 11.0752 11.1373 11.1373 k = 0.0568-0.0767-0.0475 ( 8167 PWs) bands (ev): -13.8972 -13.8972 -13.4424 -13.4424 -8.0964 -8.0964 -2.5971 -2.5971 -1.8019 -1.8019 -1.2029 -1.2029 -0.5989 -0.5989 -0.3001 -0.3001 -0.1566 -0.1566 5.6739 5.6739 5.8747 5.8747 5.9189 5.9189 8.1038 8.1038 10.1188 10.1188 11.0552 11.0552 11.1482 11.1482 k = 0.0682-0.0920-0.0570 ( 8153 PWs) bands (ev): -13.8935 -13.8935 -13.4420 -13.4420 -8.0987 -8.0987 -2.5993 -2.5993 -1.8069 -1.8069 -1.2105 -1.2105 -0.6106 -0.6106 -0.3070 -0.3070 -0.1623 -0.1623 5.6887 5.6887 5.8743 5.8743 5.9233 5.9233 8.1465 8.1465 10.1206 10.1206 11.0309 11.0309 11.1619 11.1619 k = 0.0795-0.1074-0.0665 ( 8145 PWs) bands (ev): -13.8891 -13.8891 -13.4414 -13.4414 -8.1014 -8.1014 -2.6018 -2.6018 -1.8128 -1.8128 -1.2193 -1.2193 -0.6239 -0.6239 -0.3153 -0.3153 -0.1690 -0.1690 5.7049 5.7049 5.8746 5.8746 5.9293 5.9293 8.1950 8.1950 10.1233 10.1233 11.0026 11.0026 11.1781 11.1781 k = 0.0909-0.1227-0.0760 ( 8143 PWs) bands (ev): -13.8841 -13.8841 -13.4408 -13.4408 -8.1045 -8.1045 -2.6046 -2.6046 -1.8196 -1.8196 -1.2294 -1.2294 -0.6386 -0.6386 -0.3248 -0.3248 -0.1768 -0.1768 5.7220 5.7220 5.8765 5.8765 5.9369 5.9369 8.2485 8.2485 10.1272 10.1272 10.9708 10.9708 11.1968 11.1968 k = 0.1023-0.1381-0.0855 ( 8130 PWs) bands (ev): -13.8785 -13.8785 -13.4401 -13.4401 -8.1080 -8.1080 -2.6077 -2.6077 -1.8272 -1.8272 -1.2405 -1.2405 -0.6544 -0.6544 -0.3357 -0.3357 -0.1857 -0.1857 5.7388 5.7388 5.8812 5.8812 5.9459 5.9459 8.3062 8.3062 10.1324 10.1324 10.9359 10.9359 11.2179 11.2179 k = 0.1136-0.1534-0.0950 ( 8124 PWs) bands (ev): -13.8723 -13.8723 -13.4395 -13.4395 -8.1119 -8.1119 -2.6109 -2.6109 -1.8359 -1.8359 -1.2526 -1.2526 -0.6713 -0.6713 -0.3478 -0.3478 -0.1956 -0.1956 5.7542 5.7542 5.8900 5.8900 5.9562 5.9562 8.3670 8.3670 10.1394 10.1394 10.8985 10.8985 11.2413 11.2413 k = 0.1250-0.1688-0.1045 ( 8125 PWs) bands (ev): -13.8655 -13.8655 -13.4387 -13.4387 -8.1161 -8.1161 -2.6143 -2.6143 -1.8454 -1.8454 -1.2656 -1.2656 -0.6890 -0.6890 -0.3612 -0.3612 -0.2066 -0.2066 5.7675 5.7675 5.9037 5.9037 5.9675 5.9675 8.4300 8.4300 10.1484 10.1484 10.8591 10.8591 11.2668 11.2668 k = 0.1364-0.1841-0.1140 ( 8119 PWs) bands (ev): -13.8582 -13.8582 -13.4380 -13.4380 -8.1208 -8.1208 -2.6178 -2.6178 -1.8558 -1.8558 -1.2794 -1.2794 -0.7072 -0.7072 -0.3759 -0.3759 -0.2187 -0.2187 5.7785 5.7785 5.9224 5.9224 5.9798 5.9798 8.4945 8.4945 10.1595 10.1595 10.8182 10.8182 11.2943 11.2943 k = 0.1477-0.1994-0.1235 ( 8117 PWs) bands (ev): -13.8503 -13.8503 -13.4372 -13.4372 -8.1257 -8.1257 -2.6213 -2.6213 -1.8671 -1.8671 -1.2937 -1.2937 -0.7259 -0.7259 -0.3917 -0.3917 -0.2317 -0.2317 5.7876 5.7876 5.9454 5.9454 5.9932 5.9932 8.5594 8.5594 10.1729 10.1729 10.7766 10.7766 11.3238 11.3238 k = 0.1591-0.2148-0.1330 ( 8111 PWs) bands (ev): -13.8419 -13.8419 -13.4365 -13.4365 -8.1311 -8.1311 -2.6249 -2.6249 -1.8793 -1.8793 -1.3086 -1.3086 -0.7449 -0.7449 -0.4086 -0.4086 -0.2457 -0.2457 5.7958 5.7958 5.9713 5.9713 6.0078 6.0078 8.6238 8.6238 10.1886 10.1886 10.7352 10.7352 11.3547 11.3547 k = 0.1705-0.2301-0.1425 ( 8115 PWs) bands (ev): -13.8330 -13.8330 -13.4358 -13.4358 -8.1367 -8.1367 -2.6285 -2.6285 -1.8924 -1.8924 -1.3237 -1.3237 -0.7640 -0.7640 -0.4266 -0.4266 -0.2607 -0.2607 5.8038 5.8038 5.9981 5.9981 6.0245 6.0245 8.6871 8.6871 10.2061 10.2061 10.6949 10.6949 11.3860 11.3860 k = 0.1818-0.2455-0.1520 ( 8122 PWs) bands (ev): -13.8237 -13.8237 -13.4351 -13.4351 -8.1427 -8.1427 -2.6320 -2.6320 -1.9063 -1.9063 -1.3390 -1.3390 -0.7831 -0.7831 -0.4454 -0.4454 -0.2765 -0.2765 5.8121 5.8121 6.0223 6.0223 6.0459 6.0459 8.7485 8.7485 10.2248 10.2248 10.6572 10.6572 11.4079 11.4079 k = 0.1932-0.2608-0.1615 ( 8124 PWs) bands (ev): -13.8139 -13.8139 -13.4345 -13.4345 -8.1489 -8.1489 -2.6354 -2.6354 -1.9210 -1.9210 -1.3543 -1.3543 -0.8021 -0.8021 -0.4652 -0.4652 -0.2932 -0.2932 5.8211 5.8211 6.0416 6.0416 6.0734 6.0734 8.8075 8.8075 10.2431 10.2431 10.6242 10.6242 11.3780 11.3780 k = 0.2045-0.2761-0.1710 ( 8120 PWs) bands (ev): -13.8037 -13.8037 -13.4340 -13.4340 -8.1554 -8.1554 -2.6387 -2.6387 -1.9365 -1.9365 -1.3693 -1.3693 -0.8208 -0.8208 -0.4857 -0.4857 -0.3107 -0.3107 5.8310 5.8310 6.0585 6.0585 6.1042 6.1042 8.8636 8.8636 10.2585 10.2585 10.5985 10.5985 11.3300 11.3300 k = 0.2159-0.2915-0.1805 ( 8120 PWs) bands (ev): -13.7932 -13.7932 -13.4336 -13.4336 -8.1622 -8.1622 -2.6418 -2.6418 -1.9528 -1.9528 -1.3839 -1.3839 -0.8393 -0.8393 -0.5068 -0.5068 -0.3289 -0.3289 5.8417 5.8417 6.0745 6.0745 6.1360 6.1360 8.9166 8.9166 10.2675 10.2675 10.5837 10.5837 11.2831 11.2831 k = 0.2273-0.3068-0.1900 ( 8126 PWs) bands (ev): -13.7823 -13.7823 -13.4333 -13.4333 -8.1691 -8.1691 -2.6448 -2.6448 -1.9697 -1.9697 -1.3979 -1.3979 -0.8574 -0.8574 -0.5284 -0.5284 -0.3478 -0.3478 5.8533 5.8533 6.0902 6.0902 6.1679 6.1679 8.9664 8.9664 10.2673 10.2673 10.5826 10.5826 11.2389 11.2389 k = 0.2386-0.3222-0.1995 ( 8129 PWs) bands (ev): -13.7712 -13.7712 -13.4331 -13.4331 -8.1763 -8.1763 -2.6476 -2.6476 -1.9873 -1.9873 -1.4112 -1.4112 -0.8750 -0.8750 -0.5506 -0.5506 -0.3673 -0.3673 5.8655 5.8655 6.1057 6.1057 6.1995 6.1995 9.0131 9.0131 10.2569 10.2569 10.5956 10.5956 11.1978 11.1979 k = 0.2500-0.3375-0.2090 ( 8129 PWs) bands (ev): -13.7597 -13.7597 -13.4331 -13.4331 -8.1835 -8.1835 -2.6502 -2.6502 -2.0054 -2.0054 -1.4236 -1.4235 -0.8922 -0.8922 -0.5730 -0.5730 -0.3873 -0.3873 5.8783 5.8783 6.1209 6.1209 6.2305 6.2305 9.0570 9.0570 10.2383 10.2383 10.6202 10.6202 11.1600 11.1600 k = 0.2614-0.3529-0.2185 ( 8125 PWs) bands (ev): -13.7481 -13.7481 -13.4333 -13.4333 -8.1909 -8.1909 -2.6525 -2.6525 -2.0240 -2.0240 -1.4349 -1.4349 -0.9088 -0.9088 -0.5958 -0.5958 -0.4076 -0.4076 5.8914 5.8914 6.1359 6.1359 6.2607 6.2607 9.0982 9.0982 10.2145 10.2145 10.6525 10.6525 11.1255 11.1255 k = 0.2727-0.3682-0.2280 ( 8127 PWs) bands (ev): -13.7363 -13.7363 -13.4337 -13.4337 -8.1984 -8.1984 -2.6547 -2.6547 -2.0430 -2.0430 -1.4451 -1.4451 -0.9248 -0.9248 -0.6187 -0.6187 -0.4283 -0.4283 5.9046 5.9046 6.1505 6.1505 6.2900 6.2900 9.1372 9.1372 10.1881 10.1881 10.6887 10.6887 11.0943 11.0943 k = 0.2841-0.3835-0.2375 ( 8123 PWs) bands (ev): -13.7243 -13.7243 -13.4343 -13.4343 -8.2059 -8.2059 -2.6566 -2.6566 -2.0622 -2.0622 -1.4540 -1.4540 -0.9401 -0.9401 -0.6417 -0.6417 -0.4492 -0.4492 5.9177 5.9177 6.1648 6.1648 6.3184 6.3184 9.1744 9.1744 10.1609 10.1609 10.7260 10.7260 11.0669 11.0669 k = 0.2955-0.3989-0.2470 ( 8113 PWs) bands (ev): -13.7122 -13.7122 -13.4351 -13.4351 -8.2133 -8.2133 -2.6583 -2.6583 -2.0815 -2.0815 -1.4616 -1.4616 -0.9548 -0.9548 -0.6648 -0.6648 -0.4702 -0.4702 5.9304 5.9304 6.1785 6.1785 6.3458 6.3458 9.2101 9.2101 10.1338 10.1338 10.7615 10.7615 11.0437 11.0437 k = 0.3068-0.4142-0.2565 ( 8106 PWs) bands (ev): -13.7001 -13.7001 -13.4362 -13.4362 -8.2207 -8.2207 -2.6598 -2.6598 -2.1009 -2.1009 -1.4679 -1.4679 -0.9686 -0.9686 -0.6880 -0.6880 -0.4911 -0.4911 5.9426 5.9426 6.1918 6.1918 6.3721 6.3721 9.2447 9.2447 10.1077 10.1077 10.7925 10.7925 11.0259 11.0259 k = 0.3182-0.4296-0.2660 ( 8106 PWs) bands (ev): -13.6879 -13.6879 -13.4376 -13.4376 -8.2281 -8.2281 -2.6610 -2.6610 -2.1202 -2.1202 -1.4727 -1.4727 -0.9817 -0.9817 -0.7111 -0.7111 -0.5117 -0.5117 5.9541 5.9541 6.2045 6.2045 6.3975 6.3975 9.2785 9.2785 10.0827 10.0827 10.8161 10.8161 11.0149 11.0149 k = 0.3295-0.4449-0.2755 ( 8101 PWs) bands (ev): -13.6758 -13.6758 -13.4393 -13.4393 -8.2352 -8.2352 -2.6620 -2.6620 -2.1392 -2.1392 -1.4762 -1.4762 -0.9940 -0.9940 -0.7341 -0.7341 -0.5320 -0.5320 5.9646 5.9646 6.2165 6.2165 6.4219 6.4219 9.3118 9.3118 10.0593 10.0593 10.8299 10.8299 11.0123 11.0123 k = 0.3409-0.4602-0.2850 ( 8098 PWs) bands (ev): -13.6637 -13.6637 -13.4412 -13.4412 -8.2422 -8.2422 -2.6629 -2.6629 -2.1579 -2.1579 -1.4782 -1.4782 -1.0053 -1.0053 -0.7571 -0.7571 -0.5518 -0.5518 5.9742 5.9742 6.2279 6.2279 6.4453 6.4453 9.3446 9.3446 10.0373 10.0373 10.8334 10.8334 11.0174 11.0174 k = 0.3523-0.4756-0.2945 ( 8094 PWs) bands (ev): -13.6516 -13.6516 -13.4436 -13.4436 -8.2490 -8.2490 -2.6635 -2.6635 -2.1760 -2.1760 -1.4789 -1.4789 -1.0157 -1.0157 -0.7799 -0.7799 -0.5709 -0.5709 5.9826 5.9826 6.2386 6.2386 6.4677 6.4677 9.3772 9.3772 10.0170 10.0170 10.8292 10.8292 11.0273 11.0273 k = 0.3636-0.4909-0.3040 ( 8084 PWs) bands (ev): -13.6398 -13.6398 -13.4462 -13.4462 -8.2554 -8.2554 -2.6639 -2.6639 -2.1936 -2.1936 -1.4784 -1.4784 -1.0251 -1.0251 -0.8026 -0.8026 -0.5891 -0.5891 5.9900 5.9900 6.2486 6.2486 6.4890 6.4890 9.4096 9.4096 9.9982 9.9982 10.8202 10.8202 11.0386 11.0386 k = 0.3750-0.5063-0.3135 ( 8082 PWs) bands (ev): -13.6281 -13.6281 -13.4492 -13.4492 -8.2616 -8.2616 -2.6642 -2.6642 -2.2103 -2.2103 -1.4767 -1.4767 -1.0334 -1.0334 -0.8251 -0.8251 -0.6063 -0.6063 5.9963 5.9963 6.2578 6.2578 6.5092 6.5092 9.4417 9.4417 9.9809 9.9809 10.8088 10.8088 11.0489 11.0489 k = 0.3864-0.5216-0.3230 ( 8090 PWs) bands (ev): -13.6166 -13.6166 -13.4526 -13.4526 -8.2673 -8.2673 -2.6643 -2.6643 -2.2262 -2.2262 -1.4740 -1.4740 -1.0405 -1.0405 -0.8472 -0.8472 -0.6224 -0.6224 6.0015 6.0015 6.2662 6.2662 6.5281 6.5281 9.4733 9.4733 9.9651 9.9651 10.7967 10.7967 11.0566 11.0566 k = 0.3977-0.5370-0.3325 ( 8089 PWs) bands (ev): -13.6053 -13.6053 -13.4564 -13.4564 -8.2727 -8.2727 -2.6643 -2.6643 -2.2410 -2.2410 -1.4705 -1.4705 -1.0464 -1.0464 -0.8690 -0.8690 -0.6372 -0.6372 6.0057 6.0057 6.2738 6.2738 6.5458 6.5458 9.5043 9.5043 9.9505 9.9505 10.7846 10.7846 11.0612 11.0612 k = 0.4091-0.5523-0.3421 ( 8093 PWs) bands (ev): -13.5944 -13.5944 -13.4605 -13.4605 -8.2776 -8.2776 -2.6642 -2.6642 -2.2546 -2.2546 -1.4663 -1.4663 -1.0510 -1.0510 -0.8903 -0.8903 -0.6507 -0.6507 6.0091 6.0091 6.2807 6.2807 6.5620 6.5620 9.5344 9.5344 9.9372 9.9372 10.7730 10.7730 11.0628 11.0628 k = 0.4205-0.5676-0.3516 ( 8085 PWs) bands (ev): -13.5838 -13.5838 -13.4649 -13.4649 -8.2820 -8.2820 -2.6640 -2.6640 -2.2670 -2.2670 -1.4618 -1.4618 -1.0541 -1.0541 -0.9110 -0.9110 -0.6628 -0.6628 6.0117 6.0117 6.2868 6.2868 6.5766 6.5766 9.5632 9.5632 9.9250 9.9250 10.7624 10.7624 11.0617 11.0617 k = 0.4318-0.5830-0.3611 ( 8087 PWs) bands (ev): -13.5736 -13.5736 -13.4697 -13.4697 -8.2859 -8.2859 -2.6637 -2.6637 -2.2780 -2.2780 -1.4570 -1.4570 -1.0558 -1.0558 -0.9309 -0.9309 -0.6733 -0.6733 6.0137 6.0137 6.2920 6.2920 6.5896 6.5896 9.5903 9.5903 9.9140 9.9140 10.7529 10.7529 11.0585 11.0585 k = 0.4432-0.5983-0.3706 ( 8093 PWs) bands (ev): -13.5639 -13.5639 -13.4748 -13.4748 -8.2893 -8.2893 -2.6634 -2.6634 -2.2875 -2.2875 -1.4523 -1.4523 -1.0558 -1.0558 -0.9497 -0.9497 -0.6823 -0.6823 6.0151 6.0151 6.2965 6.2965 6.6008 6.6008 9.6151 9.6151 9.9040 9.9040 10.7448 10.7448 11.0538 11.0538 k = 0.4545-0.6137-0.3801 ( 8086 PWs) bands (ev): -13.5548 -13.5548 -13.4801 -13.4801 -8.2921 -8.2921 -2.6631 -2.6631 -2.2955 -2.2955 -1.4480 -1.4480 -1.0541 -1.0541 -0.9673 -0.9673 -0.6897 -0.6897 6.0161 6.0161 6.3001 6.3001 6.6101 6.6101 9.6370 9.6370 9.8953 9.8953 10.7380 10.7380 11.0485 11.0485 k = 0.4659-0.6290-0.3896 ( 8082 PWs) bands (ev): -13.5466 -13.5466 -13.4854 -13.4854 -8.2942 -8.2942 -2.6628 -2.6628 -2.3017 -2.3017 -1.4443 -1.4443 -1.0508 -1.0508 -0.9834 -0.9834 -0.6955 -0.6955 6.0167 6.0167 6.3030 6.3030 6.6175 6.6175 9.6553 9.6553 9.8878 9.8878 10.7328 10.7328 11.0433 11.0433 k = 0.4773-0.6443-0.3991 ( 8082 PWs) bands (ev): -13.5395 -13.5395 -13.4903 -13.4903 -8.2958 -8.2958 -2.6626 -2.6626 -2.3062 -2.3062 -1.4415 -1.4415 -1.0460 -1.0460 -0.9976 -0.9976 -0.6996 -0.6996 6.0171 6.0171 6.3050 6.3050 6.6228 6.6228 9.6692 9.6692 9.8820 9.8820 10.7290 10.7290 11.0391 11.0391 k = 0.4886-0.6597-0.4086 ( 8090 PWs) bands (ev): -13.5345 -13.5345 -13.4940 -13.4940 -8.2968 -8.2968 -2.6625 -2.6625 -2.3090 -2.3090 -1.4397 -1.4397 -1.0405 -1.0405 -1.0088 -1.0088 -0.7021 -0.7021 6.0174 6.0174 6.3062 6.3062 6.6260 6.6260 9.6780 9.6780 9.8783 9.8783 10.7267 10.7267 11.0363 11.0363 k = 0.5000-0.6750-0.4181 ( 8094 PWs) bands (ev): -13.5325 -13.5325 -13.4955 -13.4955 -8.2971 -8.2971 -2.6624 -2.6624 -2.3099 -2.3099 -1.4391 -1.4391 -1.0373 -1.0373 -1.0138 -1.0138 -0.7029 -0.7029 6.0174 6.0174 6.3066 6.3066 6.6270 6.6270 9.6810 9.6810 9.8770 9.8770 10.7260 10.7260 11.0353 11.0353 k = 0.5000-0.6750-0.4181 ( 8094 PWs) bands (ev): -13.5325 -13.5325 -13.4955 -13.4955 -8.2971 -8.2971 -2.6624 -2.6624 -2.3099 -2.3099 -1.4391 -1.4391 -1.0373 -1.0373 -1.0138 -1.0138 -0.7029 -0.7029 6.0174 6.0174 6.3066 6.3066 6.6270 6.6270 9.6810 9.6810 9.8770 9.8770 10.7260 10.7260 11.0353 11.0353 k = 0.5000-0.6639-0.4360 ( 8092 PWs) bands (ev): -13.5324 -13.5324 -13.4955 -13.4955 -8.2972 -8.2972 -2.6624 -2.6624 -2.3105 -2.3105 -1.4394 -1.4394 -1.0507 -1.0507 -0.9999 -0.9999 -0.7035 -0.7035 6.0190 6.0190 6.3065 6.3065 6.6263 6.6263 9.6796 9.6796 9.8803 9.8803 10.7267 10.7267 11.0326 11.0326 k = 0.5000-0.6528-0.4539 ( 8092 PWs) bands (ev): -13.5321 -13.5321 -13.4953 -13.4953 -8.2974 -8.2974 -2.6624 -2.6624 -2.3123 -2.3123 -1.4403 -1.4403 -1.0709 -1.0709 -0.9781 -0.9781 -0.7051 -0.7051 6.0238 6.0238 6.3060 6.3060 6.6243 6.6243 9.6757 9.6757 9.8902 9.8902 10.7288 10.7288 11.0245 11.0245 k = 0.5000-0.6417-0.4719 ( 8092 PWs) bands (ev): -13.5316 -13.5316 -13.4951 -13.4951 -8.2979 -8.2979 -2.6625 -2.6625 -2.3152 -2.3152 -1.4418 -1.4418 -1.0910 -1.0910 -0.9553 -0.9553 -0.7078 -0.7078 6.0317 6.0317 6.3053 6.3053 6.6209 6.6209 9.6693 9.6693 9.9064 9.9064 10.7323 10.7323 11.0113 11.0113 k = 0.5000-0.6306-0.4898 ( 8098 PWs) bands (ev): -13.5309 -13.5309 -13.4947 -13.4947 -8.2985 -8.2985 -2.6625 -2.6625 -2.3193 -2.3193 -1.4440 -1.4440 -1.1102 -1.1102 -0.9324 -0.9324 -0.7115 -0.7115 6.0425 6.0425 6.3044 6.3044 6.6161 6.6161 9.6609 9.6609 9.9284 9.9284 10.7370 10.7370 10.9937 10.9937 k = 0.5000-0.6195-0.5078 ( 8082 PWs) bands (ev): -13.5301 -13.5301 -13.4943 -13.4943 -8.2993 -8.2993 -2.6626 -2.6626 -2.3245 -2.3245 -1.4469 -1.4469 -1.1281 -1.1281 -0.9097 -0.9097 -0.7159 -0.7159 6.0560 6.0560 6.3034 6.3034 6.6100 6.6100 9.6506 9.6506 9.9558 9.9558 10.7428 10.7428 10.9722 10.9722 k = 0.5000-0.6084-0.5257 ( 8080 PWs) bands (ev): -13.5290 -13.5290 -13.4937 -13.4937 -8.3002 -8.3002 -2.6627 -2.6627 -2.3307 -2.3307 -1.4504 -1.4504 -1.1446 -1.1446 -0.8876 -0.8876 -0.7210 -0.7210 6.0720 6.0720 6.3025 6.3025 6.6026 6.6026 9.6389 9.6389 9.9879 9.9879 10.7494 10.7494 10.9478 10.9478 k = 0.5000-0.5973-0.5436 ( 8086 PWs) bands (ev): -13.5278 -13.5278 -13.4931 -13.4931 -8.3013 -8.3013 -2.6629 -2.6629 -2.3379 -2.3379 -1.4546 -1.4546 -1.1595 -1.1595 -0.8662 -0.8662 -0.7265 -0.7265 6.0902 6.0902 6.3017 6.3017 6.5938 6.5938 9.6261 9.6261 10.0237 10.0237 10.7564 10.7564 10.9219 10.9219 k = 0.5000-0.5861-0.5616 ( 8086 PWs) bands (ev): -13.5263 -13.5263 -13.4925 -13.4925 -8.3025 -8.3025 -2.6633 -2.6633 -2.3459 -2.3459 -1.4595 -1.4595 -1.1727 -1.1727 -0.8458 -0.8458 -0.7322 -0.7322 6.1101 6.1101 6.3012 6.3012 6.5839 6.5839 9.6127 9.6127 10.0621 10.0621 10.7629 10.7629 10.8961 10.8961 k = 0.5000-0.5750-0.5795 ( 8084 PWs) bands (ev): -13.5248 -13.5248 -13.4918 -13.4918 -8.3039 -8.3039 -2.6638 -2.6638 -2.3547 -2.3547 -1.4650 -1.4650 -1.1842 -1.1842 -0.8269 -0.8269 -0.7375 -0.7375 6.1315 6.1315 6.3011 6.3011 6.5727 6.5727 9.5991 9.5991 10.1015 10.1015 10.7681 10.7681 10.8728 10.8728 k = 0.5000-0.5639-0.5975 ( 8082 PWs) bands (ev): -13.5231 -13.5231 -13.4910 -13.4910 -8.3054 -8.3054 -2.6646 -2.6646 -2.3642 -2.3642 -1.4709 -1.4709 -1.1939 -1.1939 -0.8101 -0.8101 -0.7418 -0.7418 6.1539 6.1539 6.3017 6.3017 6.5603 6.5603 9.5857 9.5857 10.1395 10.1395 10.7709 10.7709 10.8546 10.8546 k = 0.5000-0.5528-0.6154 ( 8078 PWs) bands (ev): -13.5213 -13.5213 -13.4903 -13.4903 -8.3069 -8.3069 -2.6655 -2.6655 -2.3742 -2.3742 -1.4773 -1.4773 -1.2020 -1.2020 -0.7967 -0.7967 -0.7438 -0.7438 6.1769 6.1769 6.3028 6.3028 6.5468 6.5468 9.5729 9.5729 10.1732 10.1732 10.7715 10.7715 10.8435 10.8435 k = 0.5000-0.5417-0.6333 ( 8078 PWs) bands (ev): -13.5193 -13.5193 -13.4896 -13.4896 -8.3086 -8.3086 -2.6668 -2.6668 -2.3845 -2.3845 -1.4839 -1.4839 -1.2085 -1.2085 -0.7885 -0.7885 -0.7415 -0.7415 6.1999 6.1999 6.3048 6.3048 6.5324 6.5324 9.5613 9.5613 10.1992 10.1992 10.7726 10.7726 10.8394 10.8394 k = 0.5000-0.5306-0.6513 ( 8082 PWs) bands (ev): -13.5173 -13.5173 -13.4889 -13.4889 -8.3103 -8.3103 -2.6683 -2.6683 -2.3952 -2.3952 -1.4907 -1.4907 -1.2135 -1.2135 -0.7861 -0.7861 -0.7342 -0.7342 6.2227 6.2227 6.3077 6.3077 6.5171 6.5171 9.5511 9.5511 10.2140 10.2140 10.7765 10.7765 10.8420 10.8420 k = 0.5000-0.5195-0.6692 ( 8088 PWs) bands (ev): -13.5151 -13.5151 -13.4882 -13.4882 -8.3120 -8.3120 -2.6702 -2.6702 -2.4059 -2.4059 -1.4974 -1.4974 -1.2171 -1.2171 -0.7873 -0.7873 -0.7241 -0.7241 6.2445 6.2445 6.3116 6.3116 6.5010 6.5010 9.5427 9.5427 10.2157 10.2157 10.7791 10.7791 10.8562 10.8562 k = 0.5000-0.5084-0.6872 ( 8082 PWs) bands (ev): -13.5129 -13.5129 -13.4876 -13.4876 -8.3138 -8.3138 -2.6724 -2.6724 -2.4166 -2.4166 -1.5039 -1.5039 -1.2194 -1.2194 -0.7899 -0.7899 -0.7132 -0.7132 6.2649 6.2649 6.3165 6.3165 6.4845 6.4845 9.5364 9.5364 10.2046 10.2046 10.7727 10.7727 10.8882 10.8882 k = 0.5000-0.4973-0.7051 ( 8078 PWs) bands (ev): -13.5107 -13.5107 -13.4872 -13.4872 -8.3156 -8.3156 -2.6750 -2.6750 -2.4272 -2.4272 -1.5101 -1.5101 -1.2206 -1.2206 -0.7928 -0.7928 -0.7025 -0.7025 6.2833 6.2833 6.3225 6.3225 6.4679 6.4679 9.5324 9.5324 10.1827 10.1827 10.7557 10.7557 10.9366 10.9366 k = 0.5000-0.4861-0.7230 ( 8084 PWs) bands (ev): -13.5084 -13.5084 -13.4868 -13.4868 -8.3173 -8.3173 -2.6780 -2.6780 -2.4374 -2.4374 -1.5157 -1.5157 -1.2208 -1.2208 -0.7955 -0.7955 -0.6927 -0.6927 6.2988 6.2988 6.3295 6.3295 6.4519 6.4519 9.5309 9.5309 10.1529 10.1529 10.7296 10.7296 10.9967 10.9967 k = 0.5000-0.4750-0.7410 ( 8082 PWs) bands (ev): -13.5062 -13.5062 -13.4866 -13.4866 -8.3190 -8.3190 -2.6814 -2.6814 -2.4471 -2.4471 -1.5208 -1.5208 -1.2200 -1.2200 -0.7975 -0.7975 -0.6838 -0.6838 6.3104 6.3104 6.3374 6.3374 6.4374 6.4374 9.5320 9.5320 10.1175 10.1175 10.6955 10.6955 11.0649 11.0649 k = 0.5000-0.4639-0.7589 ( 8086 PWs) bands (ev): -13.5039 -13.5039 -13.4865 -13.4865 -8.3206 -8.3206 -2.6852 -2.6852 -2.4561 -2.4561 -1.5251 -1.5251 -1.2183 -1.2183 -0.7990 -0.7990 -0.6759 -0.6759 6.3169 6.3169 6.3456 6.3456 6.4261 6.4261 9.5357 9.5357 10.0788 10.0788 10.6545 10.6545 11.1382 11.1382 k = 0.5000-0.4528-0.7769 ( 8094 PWs) bands (ev): -13.5017 -13.5017 -13.4866 -13.4866 -8.3221 -8.3221 -2.6894 -2.6894 -2.4644 -2.4644 -1.5287 -1.5287 -1.2159 -1.2159 -0.7997 -0.7997 -0.6690 -0.6690 6.3167 6.3167 6.3541 6.3541 6.4196 6.4196 9.5419 9.5419 10.0381 10.0381 10.6080 10.6080 11.2147 11.2147 k = 0.5000-0.4417-0.7948 ( 8090 PWs) bands (ev): -13.4995 -13.4995 -13.4870 -13.4870 -8.3235 -8.3235 -2.6939 -2.6939 -2.4718 -2.4718 -1.5314 -1.5314 -1.2128 -1.2128 -0.7996 -0.7996 -0.6631 -0.6631 6.3090 6.3090 6.3632 6.3632 6.4183 6.4183 9.5504 9.5504 9.9966 9.9966 10.5570 10.5570 11.2927 11.2927 k = 0.5000-0.4306-0.8127 ( 8090 PWs) bands (ev): -13.4974 -13.4974 -13.4876 -13.4876 -8.3246 -8.3246 -2.6987 -2.6987 -2.4782 -2.4782 -1.5331 -1.5331 -1.2090 -1.2090 -0.7988 -0.7988 -0.6581 -0.6581 6.2955 6.2955 6.3727 6.3727 6.4205 6.4205 9.5612 9.5612 9.9553 9.9553 10.5029 10.5029 11.3707 11.3707 k = 0.5000-0.4195-0.8307 ( 8090 PWs) bands (ev): -13.4953 -13.4953 -13.4884 -13.4884 -8.3256 -8.3256 -2.7037 -2.7037 -2.4835 -2.4835 -1.5340 -1.5340 -1.2045 -1.2045 -0.7973 -0.7973 -0.6538 -0.6538 6.2785 6.2785 6.3823 6.3823 6.4243 6.4243 9.5738 9.5738 9.9147 9.9147 10.4465 10.4465 11.4474 11.4474 k = 0.5000-0.4084-0.8486 ( 8096 PWs) bands (ev): -13.4934 -13.4934 -13.4895 -13.4895 -8.3264 -8.3264 -2.7089 -2.7089 -2.4875 -2.4875 -1.5339 -1.5339 -1.1995 -1.1995 -0.7952 -0.7952 -0.6503 -0.6503 6.2595 6.2595 6.3916 6.3916 6.4287 6.4287 9.5880 9.5880 9.8754 9.8754 10.3889 10.3889 11.5218 11.5218 k = 0.5000-0.3973-0.8666 ( 8092 PWs) bands (ev): -13.4916 -13.4916 -13.4909 -13.4909 -8.3269 -8.3269 -2.7141 -2.7141 -2.4903 -2.4903 -1.5329 -1.5329 -1.1940 -1.1940 -0.7924 -0.7924 -0.6473 -0.6473 6.2395 6.2395 6.3999 6.3999 6.4334 6.4334 9.6032 9.6032 9.8379 9.8379 10.3309 10.3309 11.5925 11.5925 k = 0.5000-0.3862-0.8845 ( 8090 PWs) bands (ev): -13.4927 -13.4927 -13.4900 -13.4900 -8.3271 -8.3271 -2.7193 -2.7193 -2.4918 -2.4918 -1.5309 -1.5309 -1.1879 -1.1879 -0.7891 -0.7891 -0.6449 -0.6449 6.2190 6.2190 6.4062 6.4062 6.4387 6.4387 9.6187 9.6187 9.8028 9.8028 10.2731 10.2731 11.6576 11.6576 k = 0.5000-0.3750-0.9024 ( 8088 PWs) bands (ev): -13.4947 -13.4947 -13.4885 -13.4885 -8.3269 -8.3269 -2.7243 -2.7243 -2.4920 -2.4920 -1.5282 -1.5282 -1.1814 -1.1814 -0.7853 -0.7853 -0.6428 -0.6428 6.1986 6.1986 6.4098 6.4098 6.4452 6.4452 9.6338 9.6338 9.7708 9.7708 10.2164 10.2164 11.7124 11.7124 k = 0.5000-0.3639-0.9204 ( 8088 PWs) bands (ev): -13.4972 -13.4972 -13.4871 -13.4871 -8.3265 -8.3265 -2.7290 -2.7290 -2.4909 -2.4909 -1.5245 -1.5245 -1.1744 -1.1744 -0.7811 -0.7811 -0.6409 -0.6409 6.1784 6.1784 6.4107 6.4107 6.4527 6.4527 9.6467 9.6467 9.7429 9.7429 10.1613 10.1613 11.7421 11.7421 k = 0.5000-0.3528-0.9383 ( 8088 PWs) bands (ev): -13.4999 -13.4999 -13.4860 -13.4860 -8.3257 -8.3257 -2.7332 -2.7332 -2.4885 -2.4885 -1.5201 -1.5201 -1.1670 -1.1670 -0.7765 -0.7765 -0.6392 -0.6392 6.1588 6.1588 6.4092 6.4092 6.4605 6.4605 9.6542 9.6542 9.7218 9.7218 10.1087 10.1087 11.7502 11.7503 k = 0.8082-0.2511-0.7339 ( 8088 PWs) bands (ev): -13.4999 -13.4999 -13.4860 -13.4860 -8.3257 -8.3257 -2.7332 -2.7332 -2.4885 -2.4885 -1.5201 -1.5201 -1.1670 -1.1670 -0.7765 -0.7765 -0.6392 -0.6392 6.1588 6.1588 6.4092 6.4092 6.4605 6.4605 9.6542 9.6542 9.7218 9.7218 10.1087 10.1087 11.7502 11.7503 k = 0.8015-0.2421-0.7158 ( 8090 PWs) bands (ev): -13.5031 -13.5031 -13.4850 -13.4850 -8.3245 -8.3245 -2.7369 -2.7369 -2.4847 -2.4847 -1.5149 -1.5149 -1.1590 -1.1590 -0.7715 -0.7715 -0.6375 -0.6375 6.1395 6.1395 6.4058 6.4058 6.4682 6.4682 9.6512 9.6512 9.7116 9.7116 10.0589 10.0589 11.7517 11.7517 k = 0.7948-0.2330-0.6976 ( 8088 PWs) bands (ev): -13.5067 -13.5067 -13.4843 -13.4843 -8.3228 -8.3228 -2.7399 -2.7399 -2.4797 -2.4797 -1.5090 -1.5090 -1.1506 -1.1506 -0.7662 -0.7662 -0.6358 -0.6358 6.1210 6.1210 6.4009 6.4009 6.4752 6.4752 9.6387 9.6387 9.7103 9.7103 10.0139 10.0139 11.7504 11.7504 k = 0.7881-0.2240-0.6794 ( 8092 PWs) bands (ev): -13.5107 -13.5107 -13.4838 -13.4838 -8.3208 -8.3208 -2.7419 -2.7419 -2.4734 -2.4734 -1.5024 -1.5024 -1.1418 -1.1418 -0.7606 -0.7606 -0.6339 -0.6339 6.1035 6.1035 6.3949 6.3949 6.4812 6.4812 9.6233 9.6233 9.7094 9.7094 9.9754 9.9754 11.7476 11.7476 k = 0.7814-0.2149-0.6612 ( 8088 PWs) bands (ev): -13.5151 -13.5151 -13.4836 -13.4836 -8.3182 -8.3182 -2.7430 -2.7430 -2.4661 -2.4661 -1.4952 -1.4952 -1.1327 -1.1327 -0.7548 -0.7548 -0.6318 -0.6318 6.0870 6.0870 6.3879 6.3879 6.4858 6.4858 9.6089 9.6089 9.7031 9.7031 9.9450 9.9450 11.7441 11.7441 k = 0.7747-0.2059-0.6430 ( 8082 PWs) bands (ev): -13.5199 -13.5199 -13.4835 -13.4835 -8.3153 -8.3153 -2.7431 -2.7431 -2.4577 -2.4577 -1.4874 -1.4874 -1.1232 -1.1232 -0.7487 -0.7487 -0.6295 -0.6295 6.0715 6.0715 6.3801 6.3801 6.4890 6.4890 9.5968 9.5968 9.6891 9.6891 9.9239 9.9239 11.7406 11.7406 k = 0.7680-0.1968-0.6249 ( 8086 PWs) bands (ev): -13.5251 -13.5251 -13.4838 -13.4838 -8.3118 -8.3118 -2.7419 -2.7419 -2.4482 -2.4482 -1.4791 -1.4791 -1.1133 -1.1133 -0.7424 -0.7424 -0.6269 -0.6269 6.0571 6.0571 6.3717 6.3717 6.4904 6.4904 9.5874 9.5874 9.6679 9.6679 9.9110 9.9110 11.7376 11.7376 k = 0.7613-0.1878-0.6067 ( 8088 PWs) bands (ev): -13.5307 -13.5307 -13.4843 -13.4843 -8.3079 -8.3079 -2.7395 -2.7395 -2.4380 -2.4380 -1.4702 -1.4702 -1.1031 -1.1031 -0.7359 -0.7359 -0.6240 -0.6240 6.0439 6.0439 6.3628 6.3628 6.4900 6.4900 9.5799 9.5799 9.6424 9.6424 9.9039 9.9039 11.7358 11.7358 k = 0.7546-0.1787-0.5885 ( 8092 PWs) bands (ev): -13.5366 -13.5366 -13.4850 -13.4850 -8.3036 -8.3036 -2.7357 -2.7357 -2.4269 -2.4269 -1.4607 -1.4607 -1.0926 -1.0926 -0.7291 -0.7291 -0.6208 -0.6208 6.0318 6.0318 6.3536 6.3536 6.4878 6.4878 9.5715 9.5715 9.6183 9.6183 9.8999 9.8999 11.7354 11.7354 k = 0.7479-0.1697-0.5703 ( 8098 PWs) bands (ev): -13.5430 -13.5430 -13.4860 -13.4860 -8.2987 -8.2987 -2.7306 -2.7306 -2.4151 -2.4151 -1.4507 -1.4507 -1.0818 -1.0818 -0.7221 -0.7221 -0.6173 -0.6173 6.0207 6.0207 6.3441 6.3441 6.4835 6.4835 9.5546 9.5546 9.6051 9.6051 9.8970 9.8970 11.7370 11.7370 k = 0.7412-0.1606-0.5522 ( 8098 PWs) bands (ev): -13.5497 -13.5497 -13.4873 -13.4873 -8.2935 -8.2935 -2.7241 -2.7241 -2.4027 -2.4027 -1.4401 -1.4401 -1.0708 -1.0708 -0.7147 -0.7147 -0.6135 -0.6135 6.0107 6.0107 6.3345 6.3345 6.4773 6.4773 9.5280 9.5280 9.6054 9.6054 9.8939 9.8939 11.7406 11.7406 k = 0.7345-0.1516-0.5340 ( 8094 PWs) bands (ev): -13.5567 -13.5567 -13.4888 -13.4888 -8.2877 -8.2877 -2.7162 -2.7162 -2.3897 -2.3897 -1.4289 -1.4289 -1.0596 -1.0596 -0.7071 -0.7071 -0.6093 -0.6093 6.0017 6.0017 6.3247 6.3247 6.4691 6.4691 9.4981 9.4981 9.6134 9.6134 9.8900 9.8900 11.7462 11.7462 k = 0.7278-0.1426-0.5158 ( 8092 PWs) bands (ev): -13.5641 -13.5641 -13.4906 -13.4906 -8.2816 -8.2816 -2.7069 -2.7069 -2.3764 -2.3764 -1.4170 -1.4170 -1.0481 -1.0481 -0.6992 -0.6992 -0.6049 -0.6049 5.9934 5.9934 6.3150 6.3150 6.4589 6.4589 9.4680 9.4680 9.6268 9.6268 9.8849 9.8849 11.7532 11.7532 k = 0.7211-0.1335-0.4976 ( 8094 PWs) bands (ev): -13.5718 -13.5718 -13.4926 -13.4926 -8.2751 -8.2751 -2.6962 -2.6962 -2.3628 -2.3628 -1.4045 -1.4045 -1.0365 -1.0365 -0.6910 -0.6910 -0.6002 -0.6002 5.9860 5.9860 6.3051 6.3051 6.4468 6.4468 9.4385 9.4385 9.6446 9.6446 9.8788 9.8788 11.7598 11.7598 k = 0.7144-0.1245-0.4795 ( 8094 PWs) bands (ev): -13.5797 -13.5797 -13.4949 -13.4949 -8.2682 -8.2682 -2.6842 -2.6842 -2.3490 -2.3490 -1.3913 -1.3913 -1.0247 -1.0247 -0.6824 -0.6824 -0.5953 -0.5953 5.9792 5.9792 6.2953 6.2953 6.4330 6.4330 9.4102 9.4102 9.6667 9.6667 9.8720 9.8720 11.7596 11.7596 k = 0.7077-0.1154-0.4613 ( 8102 PWs) bands (ev): -13.5879 -13.5879 -13.4973 -13.4973 -8.2609 -8.2609 -2.6709 -2.6709 -2.3350 -2.3350 -1.3773 -1.3773 -1.0127 -1.0127 -0.6735 -0.6735 -0.5901 -0.5901 5.9728 5.9728 6.2854 6.2854 6.4174 6.4174 9.3832 9.3832 9.6927 9.6927 9.8648 9.8648 11.7351 11.7351 k = 0.7010-0.1064-0.4431 ( 8102 PWs) bands (ev): -13.5963 -13.5963 -13.5000 -13.5000 -8.2534 -8.2534 -2.6563 -2.6563 -2.3210 -2.3210 -1.3627 -1.3627 -1.0007 -1.0007 -0.6643 -0.6643 -0.5847 -0.5847 5.9669 5.9669 6.2754 6.2754 6.4003 6.4003 9.3574 9.3574 9.7226 9.7226 9.8580 9.8580 11.6840 11.6840 k = 0.6943-0.0973-0.4249 ( 8102 PWs) bands (ev): -13.6049 -13.6049 -13.5029 -13.5029 -8.2455 -8.2455 -2.6406 -2.6406 -2.3070 -2.3070 -1.3472 -1.3472 -0.9886 -0.9886 -0.6549 -0.6549 -0.5791 -0.5791 5.9612 5.9612 6.2652 6.2652 6.3819 6.3819 9.3329 9.3329 9.7561 9.7561 9.8520 9.8520 11.6221 11.6221 k = 0.6876-0.0883-0.4068 ( 8098 PWs) bands (ev): -13.6137 -13.6137 -13.5059 -13.5059 -8.2374 -8.2374 -2.6238 -2.6238 -2.2932 -2.2932 -1.3309 -1.3309 -0.9764 -0.9764 -0.6451 -0.6451 -0.5733 -0.5733 5.9556 5.9556 6.2546 6.2546 6.3623 6.3623 9.3096 9.3096 9.7931 9.7931 9.8477 9.8477 11.5564 11.5564 k = 0.6809-0.0792-0.3886 ( 8104 PWs) bands (ev): -13.6225 -13.6225 -13.5091 -13.5091 -8.2291 -8.2291 -2.6060 -2.6060 -2.2795 -2.2795 -1.3139 -1.3139 -0.9642 -0.9642 -0.6351 -0.6351 -0.5673 -0.5673 5.9500 5.9500 6.2436 6.2436 6.3418 6.3418 9.2876 9.2876 9.8332 9.8332 9.8457 9.8457 11.4896 11.4896 k = 0.6742-0.0702-0.3704 ( 8102 PWs) bands (ev): -13.6315 -13.6315 -13.5124 -13.5124 -8.2207 -8.2207 -2.5873 -2.5873 -2.2662 -2.2662 -1.2960 -1.2960 -0.9520 -0.9520 -0.6249 -0.6249 -0.5610 -0.5610 5.9444 5.9444 6.2319 6.2319 6.3205 6.3205 9.2669 9.2669 9.8460 9.8460 9.8767 9.8767 11.4229 11.4229 k = 0.6675-0.0611-0.3522 ( 8092 PWs) bands (ev): -13.6405 -13.6405 -13.5159 -13.5159 -8.2121 -8.2121 -2.5679 -2.5679 -2.2531 -2.2531 -1.2773 -1.2773 -0.9399 -0.9399 -0.6146 -0.6146 -0.5546 -0.5546 5.9385 5.9385 6.2193 6.2193 6.2987 6.2987 9.2475 9.2475 9.8500 9.8500 9.9223 9.9223 11.3571 11.3571 k = 0.6608-0.0521-0.3340 ( 8096 PWs) bands (ev): -13.6496 -13.6496 -13.5195 -13.5195 -8.2034 -8.2034 -2.5478 -2.5478 -2.2404 -2.2404 -1.2579 -1.2579 -0.9277 -0.9277 -0.6041 -0.6041 -0.5480 -0.5480 5.9324 5.9324 6.2058 6.2058 6.2765 6.2765 9.2298 9.2298 9.8578 9.8578 9.9697 9.9697 11.2932 11.2932 k = 0.6541-0.0430-0.3159 ( 8102 PWs) bands (ev): -13.6586 -13.6586 -13.5231 -13.5231 -8.1947 -8.1947 -2.5272 -2.5272 -2.2282 -2.2282 -1.2377 -1.2377 -0.9156 -0.9156 -0.5936 -0.5936 -0.5412 -0.5412 5.9259 5.9259 6.1912 6.1912 6.2543 6.2543 9.2138 9.2138 9.8697 9.8697 10.0183 10.0183 11.2322 11.2322 k = 0.6474-0.0340-0.2977 ( 8098 PWs) bands (ev): -13.6676 -13.6676 -13.5268 -13.5268 -8.1860 -8.1860 -2.5063 -2.5063 -2.2164 -2.2164 -1.2169 -1.2169 -0.9037 -0.9037 -0.5832 -0.5832 -0.5341 -0.5341 5.9190 5.9190 6.1754 6.1754 6.2319 6.2319 9.1998 9.1998 9.8859 9.8859 10.0667 10.0667 11.1751 11.1751 k = 0.6407-0.0250-0.2795 ( 8098 PWs) bands (ev): -13.6764 -13.6764 -13.5306 -13.5306 -8.1773 -8.1773 -2.4850 -2.4850 -2.2052 -2.2052 -1.1953 -1.1953 -0.8918 -0.8918 -0.5729 -0.5729 -0.5269 -0.5269 5.9116 5.9116 6.1585 6.1585 6.2096 6.2096 9.1881 9.1881 9.9065 9.9065 10.1133 10.1133 11.1238 11.1238 k = 0.6340-0.0159-0.2613 ( 8098 PWs) bands (ev): -13.6852 -13.6852 -13.5343 -13.5343 -8.1687 -8.1687 -2.4637 -2.4637 -2.1946 -2.1946 -1.1732 -1.1732 -0.8801 -0.8801 -0.5628 -0.5628 -0.5194 -0.5194 5.9037 5.9037 6.1408 6.1408 6.1872 6.1872 9.1791 9.1791 9.9317 9.9317 10.1561 10.1561 11.0803 11.0803 k = 0.6273-0.0069-0.2432 ( 8106 PWs) bands (ev): -13.6938 -13.6938 -13.5381 -13.5381 -8.1603 -8.1603 -2.4423 -2.4423 -2.1845 -2.1845 -1.1506 -1.1506 -0.8686 -0.8686 -0.5531 -0.5531 -0.5117 -0.5117 5.8951 5.8951 6.1225 6.1225 6.1647 6.1647 9.1728 9.1728 9.9614 9.9614 10.1921 10.1921 11.0477 11.0477 k = 0.6206 0.0022-0.2250 ( 8112 PWs) bands (ev): -13.7021 -13.7021 -13.5418 -13.5418 -8.1520 -8.1520 -2.4211 -2.4211 -2.1752 -2.1752 -1.1275 -1.1275 -0.8572 -0.8572 -0.5437 -0.5437 -0.5038 -0.5038 5.8858 5.8858 6.1039 6.1039 6.1421 6.1421 9.1695 9.1695 9.9955 9.9955 10.2180 10.2180 11.0294 11.0294 k = 0.6139 0.0112-0.2068 ( 8110 PWs) bands (ev): -13.7103 -13.7103 -13.5455 -13.5455 -8.1440 -8.1440 -2.4001 -2.4001 -2.1665 -2.1665 -1.1041 -1.1041 -0.8462 -0.8462 -0.5347 -0.5347 -0.4957 -0.4957 5.8758 5.8758 6.0854 6.0854 6.1193 6.1193 9.1693 9.1693 10.0338 10.0338 10.2309 10.2309 11.0283 11.0283 k = 0.6072 0.0203-0.1886 ( 8108 PWs) bands (ev): -13.7181 -13.7181 -13.5490 -13.5490 -8.1362 -8.1362 -2.3795 -2.3795 -2.1585 -2.1585 -1.0804 -1.0804 -0.8355 -0.8355 -0.5263 -0.5263 -0.4876 -0.4876 5.8647 5.8647 6.0673 6.0673 6.0967 6.0967 9.1723 9.1723 10.0762 10.0762 10.2291 10.2291 11.0464 11.0464 k = 0.6005 0.0293-0.1705 ( 8108 PWs) bands (ev): -13.7257 -13.7257 -13.5525 -13.5525 -8.1286 -8.1286 -2.3593 -2.3593 -2.1513 -2.1513 -1.0567 -1.0567 -0.8251 -0.8251 -0.5183 -0.5183 -0.4794 -0.4794 5.8526 5.8526 6.0495 6.0495 6.0745 6.0745 9.1783 9.1783 10.1222 10.1222 10.2135 10.2135 11.0832 11.0832 k = 0.5938 0.0384-0.1523 ( 8116 PWs) bands (ev): -13.7329 -13.7329 -13.5559 -13.5559 -8.1214 -8.1214 -2.3396 -2.3396 -2.1449 -2.1449 -1.0330 -1.0330 -0.8151 -0.8151 -0.5108 -0.5108 -0.4714 -0.4714 5.8393 5.8393 6.0321 6.0321 6.0534 6.0534 9.1872 9.1872 10.1666 10.1666 10.1913 10.1913 11.1366 11.1366 k = 0.5871 0.0474-0.1341 ( 8116 PWs) bands (ev): -13.7398 -13.7398 -13.5592 -13.5592 -8.1146 -8.1146 -2.3206 -2.3206 -2.1392 -2.1392 -1.0095 -1.0095 -0.8056 -0.8056 -0.5037 -0.5037 -0.4635 -0.4635 5.8246 5.8246 6.0149 6.0149 6.0341 6.0341 9.1988 9.1988 10.1457 10.1457 10.2292 10.2292 11.2038 11.2038 k = 0.5804 0.0565-0.1159 ( 8122 PWs) bands (ev): -13.7463 -13.7463 -13.5623 -13.5623 -8.1081 -8.1081 -2.3023 -2.3023 -2.1344 -2.1344 -0.9864 -0.9864 -0.7967 -0.7967 -0.4971 -0.4971 -0.4561 -0.4561 5.8086 5.8086 5.9978 5.9978 6.0174 6.0174 9.2126 9.2126 10.1041 10.1041 10.2852 10.2852 11.2821 11.2821 k = 0.5737 0.0655-0.0977 ( 8120 PWs) bands (ev): -13.7524 -13.7524 -13.5652 -13.5652 -8.1021 -8.1021 -2.2847 -2.2847 -2.1304 -2.1304 -0.9638 -0.9638 -0.7883 -0.7883 -0.4908 -0.4908 -0.4490 -0.4490 5.7914 5.7914 5.9811 5.9811 6.0031 6.0031 9.2283 9.2283 10.0587 10.0587 10.3446 10.3446 11.3691 11.3691 k = 0.5670 0.0745-0.0796 ( 8116 PWs) bands (ev): -13.7580 -13.7580 -13.5679 -13.5679 -8.0965 -8.0965 -2.2680 -2.2680 -2.1273 -2.1273 -0.9419 -0.9419 -0.7807 -0.7807 -0.4850 -0.4850 -0.4425 -0.4425 5.7731 5.7731 5.9655 5.9655 5.9910 5.9910 9.2455 9.2455 10.0122 10.0122 10.4065 10.4065 11.4631 11.4631 k = 0.5603 0.0836-0.0614 ( 8108 PWs) bands (ev): -13.7631 -13.7631 -13.5704 -13.5704 -8.0913 -8.0913 -2.2522 -2.2522 -2.1251 -2.1251 -0.9211 -0.9211 -0.7738 -0.7738 -0.4796 -0.4796 -0.4366 -0.4366 5.7542 5.7542 5.9515 5.9515 5.9806 5.9806 9.2634 9.2634 9.9661 9.9661 10.4704 10.4704 11.5626 11.5626 k = 0.5536 0.0926-0.0432 ( 8104 PWs) bands (ev): -13.7678 -13.7678 -13.5727 -13.5727 -8.0867 -8.0867 -2.2373 -2.2373 -2.1237 -2.1237 -0.9013 -0.9013 -0.7678 -0.7678 -0.4747 -0.4747 -0.4314 -0.4314 5.7352 5.7352 5.9392 5.9392 5.9718 5.9718 9.2817 9.2817 9.9219 9.9219 10.5357 10.5357 11.6654 11.6655 k = 0.5469 0.1017-0.0250 ( 8096 PWs) bands (ev): -13.7720 -13.7720 -13.5747 -13.5747 -8.0825 -8.0825 -2.2234 -2.2234 -2.1231 -2.1231 -0.8829 -0.8829 -0.7626 -0.7626 -0.4702 -0.4702 -0.4268 -0.4268 5.7167 5.7167 5.9286 5.9286 5.9643 5.9643 9.2997 9.2997 9.8805 9.8805 10.6015 10.6015 11.7532 11.7532 k = 0.5402 0.1107-0.0069 ( 8090 PWs) bands (ev): -13.7756 -13.7756 -13.5765 -13.5765 -8.0789 -8.0789 -2.2105 -2.2105 -2.1235 -2.1235 -0.8661 -0.8661 -0.7584 -0.7584 -0.4661 -0.4661 -0.4229 -0.4229 5.6993 5.6993 5.9198 5.9198 5.9580 5.9580 9.3168 9.3168 9.8430 9.8430 10.6669 10.6669 11.7370 11.7370 k = 0.5335 0.1198 0.0113 ( 8094 PWs) bands (ev): -13.7787 -13.7787 -13.5781 -13.5781 -8.0758 -8.0758 -2.1987 -2.1987 -2.1246 -2.1246 -0.8510 -0.8510 -0.7552 -0.7552 -0.4626 -0.4626 -0.4196 -0.4196 5.6836 5.6836 5.9125 5.9125 5.9529 5.9529 9.3325 9.3325 9.8099 9.8099 10.7306 10.7306 11.7076 11.7076 k = 0.5268 0.1288 0.0295 ( 8094 PWs) bands (ev): -13.7813 -13.7813 -13.5794 -13.5794 -8.0732 -8.0732 -2.1880 -2.1880 -2.1265 -2.1265 -0.8380 -0.8380 -0.7530 -0.7530 -0.4597 -0.4597 -0.4170 -0.4170 5.6700 5.6700 5.9067 5.9067 5.9488 5.9488 9.3462 9.3462 9.7821 9.7821 10.7906 10.7906 11.6815 11.6815 k = 0.5201 0.1379 0.0477 ( 8090 PWs) bands (ev): -13.7833 -13.7833 -13.5804 -13.5804 -8.0712 -8.0712 -2.1787 -2.1787 -2.1290 -2.1290 -0.8273 -0.8273 -0.7515 -0.7515 -0.4573 -0.4573 -0.4150 -0.4150 5.6591 5.6591 5.9023 5.9023 5.9457 5.9457 9.3574 9.3574 9.7599 9.7599 10.8444 10.8444 11.6587 11.6587 k = 0.5134 0.1469 0.0658 ( 8088 PWs) bands (ev): -13.7848 -13.7848 -13.5811 -13.5811 -8.0698 -8.0698 -2.1709 -2.1709 -2.1319 -2.1319 -0.8193 -0.8193 -0.7508 -0.7508 -0.4556 -0.4556 -0.4136 -0.4136 5.6510 5.6510 5.8992 5.8992 5.9435 5.9435 9.3657 9.3657 9.7437 9.7437 10.8880 10.8880 11.6383 11.6383 k = 0.5067 0.1560 0.0840 ( 8084 PWs) bands (ev): -13.7856 -13.7856 -13.5815 -13.5815 -8.0690 -8.0690 -2.1654 -2.1654 -2.1344 -2.1344 -0.8143 -0.8143 -0.7505 -0.7505 -0.4546 -0.4546 -0.4128 -0.4128 5.6460 5.6460 5.8974 5.8974 5.9422 5.9422 9.3709 9.3709 9.7339 9.7339 10.9171 10.9171 11.6218 11.6218 k = 0.5000 0.1650 0.1022 ( 8080 PWs) bands (ev): -13.7859 -13.7859 -13.5817 -13.5817 -8.0687 -8.0687 -2.1633 -2.1633 -2.1355 -2.1355 -0.8125 -0.8125 -0.7505 -0.7505 -0.4542 -0.4542 -0.4125 -0.4125 5.6444 5.6444 5.8968 5.8968 5.9418 5.9418 9.3726 9.3726 9.7306 9.7306 10.9275 10.9275 11.6151 11.6151 k = 0.5000 0.1650 0.1022 ( 8080 PWs) bands (ev): -13.7859 -13.7859 -13.5817 -13.5817 -8.0687 -8.0687 -2.1633 -2.1633 -2.1355 -2.1355 -0.8125 -0.8125 -0.7505 -0.7505 -0.4542 -0.4542 -0.4125 -0.4125 5.6444 5.6444 5.8968 5.8968 5.9418 5.9418 9.3726 9.3726 9.7306 9.7306 10.9275 10.9275 11.6151 11.6151 k = 0.4800 0.1584 0.0981 ( 8086 PWs) bands (ev): -13.7867 -13.7867 -13.5808 -13.5808 -8.0688 -8.0688 -2.1786 -2.1786 -2.1207 -2.1207 -0.8253 -0.8253 -0.7367 -0.7367 -0.4560 -0.4560 -0.4107 -0.4107 5.6443 5.6443 5.8967 5.8967 5.9417 5.9417 9.3576 9.3576 9.7406 9.7406 10.9318 10.9318 11.6146 11.6146 k = 0.4600 0.1518 0.0940 ( 8080 PWs) bands (ev): -13.7890 -13.7890 -13.5783 -13.5783 -8.0690 -8.0690 -2.2027 -2.2027 -2.0976 -2.0976 -0.8500 -0.8500 -0.7093 -0.7093 -0.4606 -0.4606 -0.4059 -0.4059 5.6439 5.6439 5.8964 5.8964 5.9413 5.9413 9.3173 9.3173 9.7662 9.7662 10.9449 10.9449 11.6128 11.6128 k = 0.4400 0.1452 0.0899 ( 8080 PWs) bands (ev): -13.7927 -13.7927 -13.5743 -13.5743 -8.0694 -8.0694 -2.2281 -2.2281 -2.0739 -2.0739 -0.8767 -0.8767 -0.6780 -0.6780 -0.4669 -0.4669 -0.3994 -0.3994 5.6434 5.6434 5.8959 5.8959 5.9408 5.9408 9.2598 9.2598 9.7996 9.7996 10.9665 10.9665 11.6094 11.6094 k = 0.4200 0.1386 0.0858 ( 8092 PWs) bands (ev): -13.7975 -13.7975 -13.5689 -13.5689 -8.0700 -8.0700 -2.2537 -2.2537 -2.0507 -2.0507 -0.9034 -0.9034 -0.6451 -0.6451 -0.4739 -0.4739 -0.3921 -0.3921 5.6426 5.6426 5.8952 5.8952 5.9401 5.9401 9.1918 9.1918 9.8348 9.8348 10.9964 10.9964 11.6037 11.6037 k = 0.4000 0.1320 0.0818 ( 8092 PWs) bands (ev): -13.8034 -13.8034 -13.5625 -13.5625 -8.0708 -8.0708 -2.2794 -2.2794 -2.0280 -2.0280 -0.9293 -0.9293 -0.6113 -0.6113 -0.4812 -0.4812 -0.3844 -0.3844 5.6417 5.6417 5.8944 5.8944 5.9392 5.9392 9.1172 9.1172 9.8689 9.8689 11.0341 11.0341 11.5950 11.5950 k = 0.3800 0.1254 0.0777 ( 8101 PWs) bands (ev): -13.8099 -13.8099 -13.5552 -13.5552 -8.0717 -8.0717 -2.3049 -2.3049 -2.0061 -2.0061 -0.9541 -0.9541 -0.5770 -0.5770 -0.4886 -0.4886 -0.3765 -0.3765 5.6407 5.6407 5.8935 5.8935 5.9381 5.9381 9.0385 9.0385 9.9004 9.9004 11.0792 11.0792 11.5822 11.5822 k = 0.3600 0.1188 0.0736 ( 8092 PWs) bands (ev): -13.8170 -13.8170 -13.5473 -13.5473 -8.0727 -8.0727 -2.3300 -2.3300 -1.9850 -1.9850 -0.9779 -0.9779 -0.5425 -0.5425 -0.4960 -0.4960 -0.3686 -0.3686 5.6397 5.6397 5.8924 5.8924 5.9368 5.9368 8.9575 8.9575 9.9288 9.9288 11.1311 11.1311 11.5647 11.5647 k = 0.3400 0.1122 0.0695 ( 8101 PWs) bands (ev): -13.8243 -13.8243 -13.5390 -13.5390 -8.0739 -8.0739 -2.3547 -2.3547 -1.9648 -1.9648 -1.0004 -1.0004 -0.5081 -0.5081 -0.5033 -0.5033 -0.3608 -0.3608 5.6386 5.6386 5.8911 5.8911 5.9355 5.9355 8.8755 8.8755 9.9540 9.9540 11.1890 11.1890 11.5420 11.5420 k = 0.3200 0.1056 0.0654 ( 8101 PWs) bands (ev): -13.8319 -13.8319 -13.5305 -13.5305 -8.0751 -8.0751 -2.3787 -2.3787 -1.9455 -1.9455 -1.0216 -1.0216 -0.5103 -0.5103 -0.4739 -0.4739 -0.3532 -0.3532 5.6376 5.6376 5.8898 5.8898 5.9340 5.9340 8.7935 8.7935 9.9763 9.9763 11.2522 11.2522 11.5142 11.5142 k = 0.3000 0.0990 0.0613 ( 8119 PWs) bands (ev): -13.8394 -13.8394 -13.5219 -13.5219 -8.0764 -8.0764 -2.4020 -2.4020 -1.9273 -1.9273 -1.0416 -1.0416 -0.5171 -0.5171 -0.4403 -0.4403 -0.3457 -0.3457 5.6366 5.6366 5.8885 5.8885 5.9324 5.9324 8.7124 8.7124 9.9960 9.9960 11.3195 11.3195 11.4822 11.4822 k = 0.2800 0.0924 0.0572 ( 8131 PWs) bands (ev): -13.8469 -13.8469 -13.5133 -13.5133 -8.0778 -8.0778 -2.4244 -2.4244 -1.9100 -1.9100 -1.0603 -1.0603 -0.5236 -0.5236 -0.4074 -0.4074 -0.3385 -0.3385 5.6358 5.6358 5.8870 5.8870 5.9308 5.9308 8.6330 8.6330 10.0134 10.0134 11.3872 11.3872 11.4469 11.4469 k = 0.2600 0.0858 0.0531 ( 8122 PWs) bands (ev): -13.8541 -13.8541 -13.5049 -13.5049 -8.0792 -8.0792 -2.4458 -2.4458 -1.8939 -1.8939 -1.0776 -1.0776 -0.5297 -0.5297 -0.3755 -0.3755 -0.3317 -0.3317 5.6351 5.6351 5.8856 5.8856 5.9291 5.9291 8.5559 8.5559 10.0289 10.0289 11.4096 11.4096 11.4226 11.4227 k = 0.2400 0.0792 0.0491 ( 8113 PWs) bands (ev): -13.8611 -13.8611 -13.4968 -13.4968 -8.0806 -8.0806 -2.4660 -2.4660 -1.8789 -1.8789 -1.0937 -1.0937 -0.5355 -0.5355 -0.3448 -0.3448 -0.3252 -0.3252 5.6346 5.6346 5.8842 5.8842 5.9275 5.9275 8.4818 8.4818 10.0426 10.0426 11.3717 11.3717 11.3953 11.3953 k = 0.2200 0.0726 0.0450 ( 8119 PWs) bands (ev): -13.8678 -13.8678 -13.4890 -13.4890 -8.0820 -8.0820 -2.4851 -2.4851 -1.8650 -1.8650 -1.1084 -1.1084 -0.5410 -0.5410 -0.3190 -0.3190 -0.3155 -0.3155 5.6343 5.6343 5.8828 5.8828 5.9258 5.9258 8.4113 8.4113 10.0548 10.0548 11.3341 11.3341 11.3585 11.3585 k = 0.2000 0.0660 0.0409 ( 8131 PWs) bands (ev): -13.8740 -13.8740 -13.4816 -13.4816 -8.0834 -8.0834 -2.5029 -2.5029 -1.8522 -1.8522 -1.1218 -1.1218 -0.5460 -0.5460 -0.3133 -0.3133 -0.2879 -0.2879 5.6342 5.6342 5.8814 5.8814 5.9242 5.9242 8.3449 8.3449 10.0657 10.0657 11.2977 11.2977 11.3218 11.3218 k = 0.1800 0.0594 0.0368 ( 8143 PWs) bands (ev): -13.8798 -13.8798 -13.4748 -13.4748 -8.0847 -8.0847 -2.5192 -2.5192 -1.8406 -1.8406 -1.1339 -1.1339 -0.5506 -0.5506 -0.3080 -0.3080 -0.2622 -0.2622 5.6342 5.6342 5.8801 5.8801 5.9226 5.9226 8.2832 8.2832 10.0754 10.0754 11.2633 11.2633 11.2869 11.2869 k = 0.1600 0.0528 0.0327 ( 8137 PWs) bands (ev): -13.8850 -13.8850 -13.4685 -13.4685 -8.0860 -8.0860 -2.5341 -2.5341 -1.8302 -1.8302 -1.1447 -1.1447 -0.5548 -0.5548 -0.3033 -0.3033 -0.2385 -0.2385 5.6345 5.6345 5.8789 5.8789 5.9212 5.9212 8.2266 8.2266 10.0840 10.0840 11.2314 11.2314 11.2546 11.2546 k = 0.1400 0.0462 0.0286 ( 8149 PWs) bands (ev): -13.8898 -13.8898 -13.4628 -13.4628 -8.0871 -8.0871 -2.5473 -2.5473 -1.8210 -1.8210 -1.1543 -1.1543 -0.5585 -0.5585 -0.2990 -0.2990 -0.2172 -0.2172 5.6349 5.6349 5.8778 5.8778 5.9198 5.9198 8.1754 8.1754 10.0916 10.0916 11.2025 11.2025 11.2253 11.2253 k = 0.1200 0.0396 0.0245 ( 8143 PWs) bands (ev): -13.8939 -13.8939 -13.4578 -13.4578 -8.0881 -8.0881 -2.5590 -2.5590 -1.8130 -1.8130 -1.1625 -1.1625 -0.5617 -0.5617 -0.2952 -0.2952 -0.1983 -0.1983 5.6353 5.6353 5.8769 5.8769 5.9186 5.9186 8.1303 8.1303 10.0981 10.0981 11.1769 11.1769 11.1995 11.1995 k = 0.1000 0.0330 0.0204 ( 8167 PWs) bands (ev): -13.8975 -13.8975 -13.4535 -13.4535 -8.0891 -8.0891 -2.5689 -2.5689 -1.8062 -1.8062 -1.1695 -1.1695 -0.5645 -0.5645 -0.2920 -0.2920 -0.1820 -0.1820 5.6358 5.6358 5.8760 5.8760 5.9176 5.9176 8.0914 8.0914 10.1037 10.1037 11.1549 11.1549 11.1772 11.1772 k = 0.0800 0.0264 0.0164 ( 8164 PWs) bands (ev): -13.9004 -13.9004 -13.4500 -13.4500 -8.0898 -8.0898 -2.5772 -2.5772 -1.8006 -1.8006 -1.1752 -1.1752 -0.5667 -0.5667 -0.2893 -0.2893 -0.1684 -0.1684 5.6363 5.6363 5.8753 5.8753 5.9167 5.9167 8.0591 8.0591 10.1082 10.1082 11.1366 11.1366 11.1588 11.1588 k = 0.0600 0.0198 0.0123 ( 8176 PWs) bands (ev): -13.9027 -13.9027 -13.4472 -13.4472 -8.0904 -8.0904 -2.5836 -2.5836 -1.7963 -1.7963 -1.1796 -1.1796 -0.5685 -0.5685 -0.2873 -0.2873 -0.1578 -0.1578 5.6368 5.6368 5.8748 5.8748 5.9160 5.9160 8.0337 8.0337 10.1117 10.1117 11.1223 11.1223 11.1444 11.1444 k = 0.0400 0.0132 0.0082 ( 8152 PWs) bands (ev): -13.9044 -13.9044 -13.4452 -13.4452 -8.0909 -8.0909 -2.5882 -2.5882 -1.7932 -1.7932 -1.1828 -1.1828 -0.5698 -0.5698 -0.2858 -0.2858 -0.1501 -0.1501 5.6371 5.6371 5.8744 5.8744 5.9155 5.9155 8.0155 8.0155 10.1143 10.1143 11.1119 11.1119 11.1340 11.1340 k = 0.0200 0.0066 0.0041 ( 8150 PWs) bands (ev): -13.9054 -13.9054 -13.4440 -13.4440 -8.0911 -8.0911 -2.5910 -2.5910 -1.7913 -1.7913 -1.1847 -1.1847 -0.5705 -0.5705 -0.2849 -0.2849 -0.1454 -0.1454 5.6374 5.6374 5.8742 5.8742 5.9152 5.9152 8.0044 8.0044 10.1158 10.1158 11.1057 11.1057 11.1278 11.1278 k = 0.0000 0.0000 0.0000 ( 8153 PWs) bands (ev): -13.9057 -13.9057 -13.4436 -13.4436 -8.0912 -8.0912 -2.5919 -2.5919 -1.7907 -1.7907 -1.1853 -1.1853 -0.5708 -0.5708 -0.2846 -0.2846 -0.1439 -0.1439 5.6374 5.6374 5.8741 5.8741 5.9151 5.9151 8.0007 8.0007 10.1163 10.1163 11.1036 11.1036 11.1257 11.1257 k = 0.0000 0.0000 0.0000 ( 8153 PWs) bands (ev): -13.9057 -13.9057 -13.4436 -13.4436 -8.0912 -8.0912 -2.5919 -2.5919 -1.7907 -1.7907 -1.1853 -1.1853 -0.5708 -0.5708 -0.2846 -0.2846 -0.1439 -0.1439 5.6374 5.6374 5.8741 5.8741 5.9151 5.9151 8.0007 8.0007 10.1163 10.1163 11.1036 11.1036 11.1257 11.1257 k = 0.0067-0.0090-0.0180 ( 8175 PWs) bands (ev): -13.9054 -13.9054 -13.4435 -13.4435 -8.0914 -8.0914 -2.5922 -2.5922 -1.7911 -1.7911 -1.1861 -1.1861 -0.5720 -0.5720 -0.2852 -0.2852 -0.1444 -0.1444 5.6390 5.6390 5.8742 5.8742 5.9150 5.9150 8.0050 8.0050 10.1164 10.1164 11.1029 11.1029 11.1252 11.1252 k = 0.0133-0.0180-0.0361 ( 8169 PWs) bands (ev): -13.9043 -13.9043 -13.4433 -13.4433 -8.0921 -8.0921 -2.5929 -2.5929 -1.7924 -1.7924 -1.1883 -1.1883 -0.5756 -0.5756 -0.2871 -0.2871 -0.1457 -0.1457 5.6437 5.6437 5.8745 5.8745 5.9149 5.9149 8.0178 8.0178 10.1166 10.1166 11.0994 11.0994 11.1249 11.1249 k = 0.0200-0.0269-0.0541 ( 8169 PWs) bands (ev): -13.9027 -13.9027 -13.4430 -13.4430 -8.0932 -8.0932 -2.5942 -2.5942 -1.7946 -1.7946 -1.1921 -1.1921 -0.5816 -0.5816 -0.2902 -0.2902 -0.1480 -0.1480 5.6513 5.6513 5.8748 5.8748 5.9152 5.9152 8.0388 8.0388 10.1171 10.1171 11.0911 11.0911 11.1271 11.1271 k = 0.0266-0.0359-0.0722 ( 8163 PWs) bands (ev): -13.9003 -13.9003 -13.4426 -13.4426 -8.0947 -8.0947 -2.5960 -2.5960 -1.7977 -1.7977 -1.1973 -1.1973 -0.5898 -0.5898 -0.2946 -0.2946 -0.1512 -0.1512 5.6618 5.6618 5.8745 5.8745 5.9166 5.9166 8.0677 8.0677 10.1178 10.1178 11.0778 11.0778 11.1318 11.1318 k = 0.0333-0.0449-0.0902 ( 8161 PWs) bands (ev): -13.8973 -13.8973 -13.4420 -13.4420 -8.0967 -8.0967 -2.5982 -2.5982 -1.8017 -1.8017 -1.2039 -1.2039 -0.6000 -0.6000 -0.3004 -0.3004 -0.1552 -0.1552 5.6747 5.6747 5.8735 5.8735 5.9199 5.9199 8.1039 8.1039 10.1190 10.1190 11.0607 11.0607 11.1381 11.1381 k = 0.0399-0.0539-0.1083 ( 8153 PWs) bands (ev): -13.8936 -13.8936 -13.4414 -13.4414 -8.0990 -8.0990 -2.6009 -2.6009 -1.8065 -1.8065 -1.2119 -1.2119 -0.6122 -0.6122 -0.3076 -0.3076 -0.1600 -0.1600 5.6897 5.6897 5.8718 5.8718 5.9254 5.9254 8.1470 8.1470 10.1206 10.1206 11.0407 11.0407 11.1448 11.1448 k = 0.0466-0.0629-0.1263 ( 8155 PWs) bands (ev): -13.8893 -13.8893 -13.4406 -13.4406 -8.1018 -8.1018 -2.6041 -2.6041 -1.8122 -1.8122 -1.2211 -1.2211 -0.6261 -0.6261 -0.3162 -0.3162 -0.1656 -0.1656 5.7064 5.7064 5.8697 5.8697 5.9333 5.9333 8.1962 8.1962 10.1230 10.1230 11.0186 11.0186 11.1506 11.1506 k = 0.0532-0.0718-0.1444 ( 8141 PWs) bands (ev): -13.8843 -13.8843 -13.4398 -13.4398 -8.1050 -8.1050 -2.6077 -2.6077 -1.8189 -1.8189 -1.2316 -1.2316 -0.6414 -0.6414 -0.3263 -0.3263 -0.1720 -0.1720 5.7243 5.7243 5.8676 5.8676 5.9436 5.9436 8.2508 8.2508 10.1262 10.1262 10.9952 10.9952 11.1542 11.1542 k = 0.0599-0.0808-0.1624 ( 8141 PWs) bands (ev): -13.8788 -13.8788 -13.4389 -13.4389 -8.1087 -8.1087 -2.6117 -2.6117 -1.8264 -1.8264 -1.2432 -1.2432 -0.6580 -0.6580 -0.3380 -0.3380 -0.1789 -0.1789 5.7429 5.7429 5.8662 5.8662 5.9563 5.9563 8.3100 8.3100 10.1304 10.1304 10.9713 10.9713 11.1536 11.1536 k = 0.0665-0.0898-0.1804 ( 8139 PWs) bands (ev): -13.8726 -13.8726 -13.4379 -13.4379 -8.1127 -8.1127 -2.6160 -2.6160 -1.8348 -1.8348 -1.2558 -1.2558 -0.6757 -0.6757 -0.3512 -0.3512 -0.1865 -0.1865 5.7617 5.7617 5.8659 5.8659 5.9713 5.9713 8.3733 8.3733 10.1357 10.1357 10.9473 10.9473 11.1469 11.1469 k = 0.0732-0.0988-0.1985 ( 8131 PWs) bands (ev): -13.8659 -13.8659 -13.4368 -13.4368 -8.1171 -8.1171 -2.6206 -2.6206 -1.8441 -1.8441 -1.2693 -1.2693 -0.6941 -0.6941 -0.3659 -0.3659 -0.1947 -0.1947 5.7804 5.7804 5.8670 5.8670 5.9885 5.9885 8.4396 8.4396 10.1423 10.1423 10.9240 10.9240 11.1321 11.1321 k = 0.0798-0.1078-0.2165 ( 8137 PWs) bands (ev): -13.8587 -13.8587 -13.4357 -13.4357 -8.1218 -8.1218 -2.6256 -2.6256 -1.8543 -1.8543 -1.2837 -1.2837 -0.7130 -0.7130 -0.3823 -0.3823 -0.2033 -0.2033 5.7987 5.7987 5.8698 5.8698 6.0077 6.0077 8.5084 8.5084 10.1504 10.1504 10.9018 10.9018 11.1079 11.1079 k = 0.0865-0.1167-0.2346 ( 8133 PWs) bands (ev): -13.8509 -13.8509 -13.4346 -13.4346 -8.1270 -8.1270 -2.6308 -2.6308 -1.8653 -1.8653 -1.2987 -1.2987 -0.7323 -0.7323 -0.4001 -0.4001 -0.2124 -0.2124 5.8163 5.8163 5.8745 5.8745 6.0288 6.0288 8.5788 8.5788 10.1599 10.1599 10.8811 10.8811 11.0739 11.0739 k = 0.0931-0.1257-0.2526 ( 8123 PWs) bands (ev): -13.8426 -13.8426 -13.4335 -13.4335 -8.1324 -8.1324 -2.6362 -2.6362 -1.8773 -1.8773 -1.3143 -1.3143 -0.7518 -0.7518 -0.4195 -0.4195 -0.2219 -0.2219 5.8333 5.8333 5.8813 5.8813 6.0512 6.0512 8.6501 8.6501 10.1711 10.1711 10.8624 10.8624 11.0310 11.0310 k = 0.0998-0.1347-0.2707 ( 8133 PWs) bands (ev): -13.8338 -13.8338 -13.4324 -13.4324 -8.1382 -8.1382 -2.6417 -2.6417 -1.8902 -1.8902 -1.3303 -1.3303 -0.7712 -0.7712 -0.4401 -0.4401 -0.2318 -0.2318 5.8497 5.8497 5.8901 5.8901 6.0747 6.0747 8.7214 8.7214 10.1838 10.1838 10.8459 10.8459 10.9809 10.9809 k = 0.1064-0.1437-0.2887 ( 8125 PWs) bands (ev): -13.8246 -13.8246 -13.4312 -13.4312 -8.1443 -8.1443 -2.6474 -2.6474 -1.9039 -1.9039 -1.3466 -1.3466 -0.7905 -0.7905 -0.4621 -0.4621 -0.2420 -0.2420 5.8658 5.8658 5.9009 5.9009 6.0988 6.0988 8.7922 8.7922 10.1982 10.1982 10.8315 10.8315 10.9259 10.9259 k = 0.1131-0.1527-0.3068 ( 8127 PWs) bands (ev): -13.8150 -13.8150 -13.4302 -13.4302 -8.1507 -8.1507 -2.6531 -2.6531 -1.9184 -1.9184 -1.3630 -1.3630 -0.8095 -0.8095 -0.4851 -0.4851 -0.2525 -0.2525 5.8819 5.8819 5.9133 5.9133 6.1230 6.1230 8.8614 8.8614 10.2141 10.2141 10.8186 10.8186 10.8691 10.8691 k = 0.1197-0.1616-0.3248 ( 8119 PWs) bands (ev): -13.8050 -13.8050 -13.4291 -13.4291 -8.1573 -8.1573 -2.6588 -2.6588 -1.9338 -1.9338 -1.3795 -1.3795 -0.8282 -0.8282 -0.5091 -0.5091 -0.2633 -0.2633 5.8982 5.8982 5.9273 5.9273 6.1470 6.1470 8.9285 8.9285 10.2316 10.2316 10.7959 10.7959 10.8236 10.8236 k = 0.1264-0.1706-0.3428 ( 8115 PWs) bands (ev): -13.7946 -13.7946 -13.4282 -13.4282 -8.1642 -8.1642 -2.6645 -2.6645 -1.9499 -1.9499 -1.3958 -1.3958 -0.8464 -0.8464 -0.5339 -0.5339 -0.2745 -0.2745 5.9149 5.9149 5.9427 5.9427 6.1705 6.1705 8.9926 8.9926 10.2506 10.2506 10.7433 10.7433 10.8113 10.8113 k = 0.1330-0.1796-0.3609 ( 8109 PWs) bands (ev): -13.7840 -13.7840 -13.4273 -13.4273 -8.1713 -8.1713 -2.6702 -2.6702 -1.9668 -1.9668 -1.4119 -1.4119 -0.8641 -0.8641 -0.5593 -0.5593 -0.2859 -0.2859 5.9319 5.9319 5.9596 5.9596 6.1931 6.1931 9.0530 9.0530 10.2709 10.2709 10.6868 10.6868 10.8073 10.8073 k = 0.1397-0.1886-0.3789 ( 8109 PWs) bands (ev): -13.7730 -13.7730 -13.4265 -13.4265 -8.1786 -8.1786 -2.6757 -2.6757 -1.9844 -1.9844 -1.4276 -1.4276 -0.8814 -0.8814 -0.5850 -0.5850 -0.2976 -0.2976 5.9490 5.9490 5.9779 5.9779 6.2148 6.2148 9.1088 9.1088 10.2925 10.2925 10.6327 10.6327 10.8066 10.8066 k = 0.1463-0.1976-0.3970 ( 8115 PWs) bands (ev): -13.7619 -13.7619 -13.4259 -13.4259 -8.1860 -8.1860 -2.6810 -2.6810 -2.0027 -2.0027 -1.4427 -1.4427 -0.8983 -0.8983 -0.6108 -0.6108 -0.3095 -0.3095 5.9662 5.9662 5.9976 5.9976 6.2353 6.2353 9.1593 9.1593 10.3153 10.3153 10.5826 10.5826 10.8083 10.8083 k = 0.1530-0.2065-0.4150 ( 8103 PWs) bands (ev): -13.7505 -13.7505 -13.4254 -13.4254 -8.1935 -8.1935 -2.6861 -2.6861 -2.0216 -2.0216 -1.4571 -1.4571 -0.9149 -0.9149 -0.6364 -0.6364 -0.3217 -0.3217 5.9832 5.9832 6.0187 6.0187 6.2546 6.2546 9.2039 9.2039 10.3389 10.3389 10.5376 10.5376 10.8120 10.8120 k = 0.1596-0.2155-0.4331 ( 8111 PWs) bands (ev): -13.7390 -13.7390 -13.4250 -13.4250 -8.2011 -8.2011 -2.6909 -2.6909 -2.0410 -2.0410 -1.4707 -1.4707 -0.9314 -0.9314 -0.6615 -0.6615 -0.3341 -0.3341 6.0002 6.0002 6.0409 6.0409 6.2726 6.2726 9.2420 9.2420 10.3628 10.3628 10.4992 10.4992 10.8172 10.8172 k = 0.1663-0.2245-0.4511 ( 8117 PWs) bands (ev): -13.7273 -13.7273 -13.4248 -13.4248 -8.2087 -8.2087 -2.6954 -2.6954 -2.0610 -2.0610 -1.4834 -1.4834 -0.9478 -0.9478 -0.6859 -0.6859 -0.3467 -0.3467 6.0171 6.0171 6.0638 6.0638 6.2894 6.2894 9.2734 9.2734 10.3846 10.3846 10.4700 10.4700 10.8234 10.8234 k = 0.1729-0.2335-0.4692 ( 8115 PWs) bands (ev): -13.7155 -13.7155 -13.4248 -13.4248 -8.2164 -8.2164 -2.6996 -2.6996 -2.0814 -2.0814 -1.4951 -1.4951 -0.9643 -0.9643 -0.7092 -0.7092 -0.3596 -0.3596 6.0341 6.0341 6.0872 6.0872 6.3050 6.3050 9.2980 9.2980 10.3957 10.3957 10.4588 10.4588 10.8300 10.8300 k = 0.1796-0.2425-0.4872 ( 8113 PWs) bands (ev): -13.7037 -13.7037 -13.4249 -13.4249 -8.2240 -8.2240 -2.7034 -2.7034 -2.1021 -2.1021 -1.5056 -1.5056 -0.9812 -0.9812 -0.7310 -0.7310 -0.3726 -0.3726 6.0512 6.0512 6.1107 6.1107 6.3195 6.3195 9.3161 9.3161 10.3883 10.3883 10.4733 10.4733 10.8368 10.8368 k = 0.1862-0.2514-0.5052 ( 8113 PWs) bands (ev): -13.6919 -13.6919 -13.4253 -13.4253 -8.2315 -8.2315 -2.7068 -2.7068 -2.1232 -2.1232 -1.5148 -1.5148 -0.9987 -0.9987 -0.7511 -0.7511 -0.3858 -0.3858 6.0683 6.0683 6.1340 6.1340 6.3329 6.3329 9.3282 9.3282 10.3747 10.3747 10.5005 10.5005 10.8431 10.8431 k = 0.1929-0.2604-0.5233 ( 8103 PWs) bands (ev): -13.6802 -13.6802 -13.4259 -13.4259 -8.2390 -8.2390 -2.7097 -2.7097 -2.1446 -2.1446 -1.5228 -1.5228 -1.0167 -1.0167 -0.7692 -0.7692 -0.3992 -0.3992 6.0855 6.0855 6.1568 6.1568 6.3453 6.3453 9.3352 9.3352 10.3622 10.3622 10.5324 10.5324 10.8486 10.8486 k = 0.1996-0.2694-0.5413 ( 8097 PWs) bands (ev): -13.6684 -13.6684 -13.4267 -13.4267 -8.2463 -8.2463 -2.7122 -2.7122 -2.1661 -2.1661 -1.5293 -1.5293 -1.0355 -1.0355 -0.7851 -0.7851 -0.4128 -0.4128 6.1028 6.1028 6.1787 6.1787 6.3568 6.3568 9.3382 9.3382 10.3517 10.3517 10.5669 10.5669 10.8532 10.8532 k = 0.2062-0.2784-0.5594 ( 8093 PWs) bands (ev): -13.6568 -13.6568 -13.4278 -13.4278 -8.2535 -8.2535 -2.7142 -2.7142 -2.1878 -2.1878 -1.5345 -1.5345 -1.0549 -1.0549 -0.7988 -0.7988 -0.4265 -0.4265 6.1201 6.1201 6.1995 6.1995 6.3675 6.3675 9.3384 9.3384 10.3429 10.3429 10.6029 10.6029 10.8569 10.8569 k = 0.2129-0.2874-0.5774 ( 8091 PWs) bands (ev): -13.6454 -13.6454 -13.4291 -13.4291 -8.2604 -8.2604 -2.7157 -2.7157 -2.2095 -2.2095 -1.5384 -1.5384 -1.0749 -1.0749 -0.8102 -0.8102 -0.4403 -0.4403 6.1374 6.1374 6.2189 6.2189 6.3774 6.3774 9.3370 9.3370 10.3350 10.3350 10.6396 10.6396 10.8601 10.8601 k = 0.2195-0.2963-0.5955 ( 8093 PWs) bands (ev): -13.6341 -13.6341 -13.4306 -13.4306 -8.2671 -8.2671 -2.7168 -2.7168 -2.2312 -2.2312 -1.5408 -1.5408 -1.0951 -1.0951 -0.8195 -0.8195 -0.4541 -0.4541 6.1546 6.1546 6.2367 6.2367 6.3867 6.3867 9.3350 9.3350 10.3270 10.3270 10.6754 10.6754 10.8643 10.8643 k = 0.2262-0.3053-0.6135 ( 8095 PWs) bands (ev): -13.6230 -13.6230 -13.4324 -13.4324 -8.2736 -8.2736 -2.7173 -2.7173 -2.2527 -2.2527 -1.5420 -1.5420 -1.1153 -1.1153 -0.8268 -0.8268 -0.4681 -0.4681 6.1718 6.1718 6.2526 6.2526 6.3954 6.3954 9.3334 9.3334 10.3184 10.3184 10.7071 10.7071 10.8722 10.8722 k = 0.2328-0.3143-0.6316 ( 8087 PWs) bands (ev): -13.6121 -13.6121 -13.4344 -13.4344 -8.2797 -8.2797 -2.7174 -2.7174 -2.2740 -2.2740 -1.5421 -1.5421 -1.1353 -1.1353 -0.8322 -0.8322 -0.4821 -0.4821 6.1889 6.1889 6.2666 6.2666 6.4035 6.4035 9.3331 9.3331 10.3085 10.3085 10.7299 10.7299 10.8886 10.8886 k = 0.2395-0.3233-0.6496 ( 8079 PWs) bands (ev): -13.6015 -13.6015 -13.4367 -13.4367 -8.2856 -8.2856 -2.7171 -2.7171 -2.2950 -2.2950 -1.5411 -1.5411 -1.1545 -1.1545 -0.8359 -0.8359 -0.4961 -0.4961 6.2058 6.2058 6.2783 6.2783 6.4110 6.4110 9.3347 9.3347 10.2968 10.2968 10.7399 10.7399 10.9173 10.9173 k = 0.2461-0.3323-0.6676 ( 8087 PWs) bands (ev): -13.5912 -13.5912 -13.4392 -13.4392 -8.2911 -8.2911 -2.7164 -2.7164 -2.3155 -2.3155 -1.5393 -1.5393 -1.1727 -1.1727 -0.8381 -0.8381 -0.5101 -0.5101 6.2224 6.2224 6.2879 6.2879 6.4179 6.4179 9.3386 9.3386 10.2829 10.2829 10.7378 10.7378 10.9578 10.9578 k = 0.2528-0.3412-0.6857 ( 8095 PWs) bands (ev): -13.5812 -13.5812 -13.4420 -13.4420 -8.2962 -8.2962 -2.7153 -2.7153 -2.3355 -2.3355 -1.5369 -1.5369 -1.1894 -1.1894 -0.8389 -0.8389 -0.5240 -0.5240 6.2388 6.2388 6.2951 6.2951 6.4243 6.4243 9.3452 9.3452 10.2666 10.2666 10.7269 10.7269 11.0066 11.0066 k = 0.2594-0.3502-0.7037 ( 8087 PWs) bands (ev): -13.5716 -13.5716 -13.4450 -13.4450 -8.3009 -8.3009 -2.7140 -2.7140 -2.3549 -2.3549 -1.5342 -1.5342 -1.2043 -1.2043 -0.8384 -0.8384 -0.5378 -0.5378 6.2549 6.2549 6.3000 6.3000 6.4301 6.4301 9.3547 9.3547 10.2476 10.2476 10.7098 10.7098 11.0611 11.0611 k = 0.2661-0.3592-0.7218 ( 8083 PWs) bands (ev): -13.5623 -13.5623 -13.4483 -13.4483 -8.3053 -8.3053 -2.7125 -2.7125 -2.3734 -2.3734 -1.5314 -1.5314 -1.2171 -1.2171 -0.8369 -0.8369 -0.5514 -0.5514 6.2706 6.2706 6.3028 6.3028 6.4353 6.4353 9.3672 9.3672 10.2257 10.2257 10.6882 10.6882 11.1199 11.1199 k = 0.2727-0.3682-0.7398 ( 8075 PWs) bands (ev): -13.5534 -13.5534 -13.4517 -13.4517 -8.3092 -8.3092 -2.7109 -2.7109 -2.3911 -2.3911 -1.5288 -1.5288 -1.2273 -1.2273 -0.8342 -0.8342 -0.5648 -0.5648 6.2857 6.2857 6.3035 6.3035 6.4399 6.4399 9.3826 9.3826 10.2009 10.2009 10.6630 10.6630 11.1819 11.1819 k = 0.2794-0.3772-0.7579 ( 8080 PWs) bands (ev): -13.5449 -13.5449 -13.4554 -13.4554 -8.3128 -8.3128 -2.7093 -2.7093 -2.4078 -2.4078 -1.5267 -1.5267 -1.2348 -1.2348 -0.8307 -0.8307 -0.5778 -0.5778 6.2978 6.2978 6.3046 6.3046 6.4437 6.4437 9.4008 9.4008 10.1729 10.1729 10.6347 10.6347 11.2468 11.2468 k = 0.2860-0.3862-0.7759 ( 8080 PWs) bands (ev): -13.5368 -13.5368 -13.4593 -13.4593 -8.3159 -8.3159 -2.7080 -2.7080 -2.4233 -2.4233 -1.5253 -1.5253 -1.2394 -1.2394 -0.8263 -0.8263 -0.5905 -0.5905 6.2968 6.2968 6.3164 6.3164 6.4468 6.4468 9.4214 9.4214 10.1417 10.1417 10.6040 10.6040 11.3139 11.3139 k = 0.2927-0.3951-0.7940 ( 8076 PWs) bands (ev): -13.5291 -13.5291 -13.4634 -13.4634 -8.3186 -8.3186 -2.7069 -2.7069 -2.4376 -2.4376 -1.5245 -1.5245 -1.2410 -1.2410 -0.8212 -0.8212 -0.6025 -0.6025 6.2916 6.2916 6.3300 6.3300 6.4490 6.4490 9.4442 9.4442 10.1073 10.1073 10.5711 10.5711 11.3831 11.3831 k = 0.2993-0.4041-0.8120 ( 8080 PWs) bands (ev): -13.5218 -13.5218 -13.4676 -13.4676 -8.3209 -8.3209 -2.7063 -2.7063 -2.4505 -2.4505 -1.5245 -1.5245 -1.2397 -1.2397 -0.8154 -0.8154 -0.6139 -0.6139 6.2847 6.2847 6.3433 6.3433 6.4502 6.4502 9.4687 9.4687 10.0697 10.0697 10.5365 10.5365 11.4537 11.4537 k = 0.3060-0.4131-0.8301 ( 8078 PWs) bands (ev): -13.5150 -13.5150 -13.4720 -13.4720 -8.3229 -8.3229 -2.7063 -2.7063 -2.4619 -2.4619 -1.5251 -1.5251 -1.2357 -1.2357 -0.8092 -0.8092 -0.6243 -0.6243 6.2764 6.2764 6.3560 6.3560 6.4503 6.4503 9.4944 9.4944 10.0290 10.0290 10.5004 10.5004 11.5244 11.5244 k = 0.3126-0.4221-0.8481 ( 8080 PWs) bands (ev): -13.5086 -13.5086 -13.4765 -13.4765 -8.3244 -8.3244 -2.7070 -2.7070 -2.4717 -2.4717 -1.5260 -1.5260 -1.2294 -1.2294 -0.8028 -0.8028 -0.6336 -0.6336 6.2671 6.2671 6.3681 6.3681 6.4492 6.4492 9.5207 9.5207 9.9854 9.9854 10.4633 10.4633 11.5319 11.5319 k = 0.3193-0.4311-0.8661 ( 8072 PWs) bands (ev): -13.5026 -13.5026 -13.4812 -13.4812 -8.3256 -8.3256 -2.7086 -2.7086 -2.4798 -2.4798 -1.5272 -1.5272 -1.2211 -1.2211 -0.7965 -0.7965 -0.6413 -0.6413 6.2569 6.2569 6.3793 6.3793 6.4468 6.4468 9.5468 9.5468 9.9390 9.9390 10.4254 10.4254 11.5160 11.5160 k = 0.3259-0.4400-0.8842 ( 8082 PWs) bands (ev): -13.4970 -13.4970 -13.4859 -13.4859 -8.3264 -8.3264 -2.7110 -2.7110 -2.4863 -2.4863 -1.5283 -1.5283 -1.2112 -1.2112 -0.7907 -0.7907 -0.6469 -0.6469 6.2462 6.2462 6.3895 6.3895 6.4433 6.4433 9.5721 9.5721 9.8904 9.8904 10.3872 10.3872 11.5011 11.5011 k = 0.3326-0.4490-0.9022 ( 8088 PWs) bands (ev): -13.4918 -13.4918 -13.4907 -13.4907 -8.3269 -8.3269 -2.7144 -2.7144 -2.4910 -2.4910 -1.5292 -1.5292 -1.2000 -1.2000 -0.7859 -0.7859 -0.6500 -0.6500 6.2352 6.2352 6.3980 6.3980 6.4390 6.4390 9.5954 9.5954 9.8399 9.8399 10.3488 10.3488 11.4873 11.4873 k = 0.3392-0.4580-0.9203 ( 8086 PWs) bands (ev): -13.4956 -13.4956 -13.4871 -13.4871 -8.3271 -8.3271 -2.7188 -2.7188 -2.4941 -2.4941 -1.5299 -1.5299 -1.1879 -1.1879 -0.7827 -0.7827 -0.6499 -0.6499 6.2242 6.2242 6.4031 6.4031 6.4357 6.4357 9.6157 9.6157 9.7884 9.7884 10.3107 10.3107 11.4743 11.4743 k = 0.3459-0.4670-0.9383 ( 8092 PWs) bands (ev): -13.5005 -13.5005 -13.4827 -13.4827 -8.3270 -8.3270 -2.7240 -2.7240 -2.4955 -2.4955 -1.5301 -1.5301 -1.1750 -1.1750 -0.7815 -0.7815 -0.6462 -0.6462 6.2134 6.2134 6.4018 6.4018 6.4361 6.4361 9.6303 9.6303 9.7378 9.7378 10.2732 10.2732 11.4619 11.4619 k = 0.6541-0.3020-0.8361 ( 8092 PWs) bands (ev): -13.5005 -13.5005 -13.4827 -13.4827 -8.3270 -8.3270 -2.7240 -2.7240 -2.4955 -2.4955 -1.5301 -1.5301 -1.1750 -1.1750 -0.7815 -0.7815 -0.6462 -0.6462 6.2134 6.2134 6.4018 6.4018 6.4361 6.4361 9.6303 9.6303 9.7378 9.7378 10.2732 10.2732 11.4619 11.4619 k = 0.6474-0.2817-0.8361 ( 8090 PWs) bands (ev): -13.5054 -13.5054 -13.4787 -13.4787 -8.3266 -8.3266 -2.7300 -2.7300 -2.4955 -2.4955 -1.5301 -1.5301 -1.1616 -1.1616 -0.7823 -0.7823 -0.6389 -0.6389 6.2029 6.2029 6.3936 6.3936 6.4407 6.4407 9.6315 9.6315 9.6953 9.6953 10.2362 10.2362 11.4504 11.4504 k = 0.6407-0.2614-0.8361 ( 8092 PWs) bands (ev): -13.5104 -13.5104 -13.4750 -13.4750 -8.3260 -8.3260 -2.7367 -2.7367 -2.4941 -2.4941 -1.5296 -1.5296 -1.1478 -1.1478 -0.7849 -0.7849 -0.6283 -0.6283 6.1930 6.1930 6.3808 6.3808 6.4472 6.4472 9.6008 9.6008 9.6788 9.6788 10.2004 10.2004 11.4401 11.4401 k = 0.6340-0.2411-0.8361 ( 8092 PWs) bands (ev): -13.5153 -13.5153 -13.4717 -13.4717 -8.3252 -8.3252 -2.7440 -2.7440 -2.4914 -2.4914 -1.5289 -1.5289 -1.1339 -1.1339 -0.7889 -0.7889 -0.6148 -0.6148 6.1840 6.1840 6.3648 6.3648 6.4541 6.4541 9.5510 9.5510 9.6755 9.6755 10.1659 10.1659 11.4318 11.4318 k = 0.6273-0.2208-0.8361 ( 8092 PWs) bands (ev): -13.5201 -13.5201 -13.4687 -13.4687 -8.3242 -8.3242 -2.7517 -2.7517 -2.4876 -2.4876 -1.5280 -1.5280 -1.1200 -1.1200 -0.7937 -0.7937 -0.5991 -0.5991 6.1759 6.1759 6.3463 6.3463 6.4609 6.4609 9.4971 9.4971 9.6698 9.6698 10.1328 10.1328 11.4262 11.4262 k = 0.6206-0.2004-0.8361 ( 8094 PWs) bands (ev): -13.5249 -13.5249 -13.4661 -13.4661 -8.3230 -8.3230 -2.7597 -2.7597 -2.4828 -2.4828 -1.5270 -1.5270 -1.1061 -1.1061 -0.7991 -0.7991 -0.5815 -0.5815 6.1689 6.1689 6.3255 6.3255 6.4673 6.4673 9.4427 9.4427 9.6583 9.6583 10.1015 10.1015 11.4243 11.4243 k = 0.6139-0.1801-0.8361 ( 8088 PWs) bands (ev): -13.5295 -13.5295 -13.4637 -13.4637 -8.3218 -8.3218 -2.7679 -2.7679 -2.4771 -2.4771 -1.5260 -1.5260 -1.0924 -1.0924 -0.8048 -0.8048 -0.5624 -0.5624 6.1629 6.1629 6.3028 6.3028 6.4734 6.4734 9.3888 9.3888 9.6402 9.6402 10.0719 10.0719 11.4268 11.4268 k = 0.6072-0.1598-0.8361 ( 8088 PWs) bands (ev): -13.5340 -13.5340 -13.4617 -13.4617 -8.3204 -8.3204 -2.7762 -2.7762 -2.4707 -2.4707 -1.5251 -1.5251 -1.0790 -1.0790 -0.8106 -0.8106 -0.5423 -0.5423 6.1581 6.1581 6.2784 6.2784 6.4791 6.4791 9.3360 9.3360 9.6153 9.6153 10.0442 10.0442 11.4343 11.4343 k = 0.6005-0.1395-0.8361 ( 8098 PWs) bands (ev): -13.5384 -13.5384 -13.4598 -13.4598 -8.3190 -8.3190 -2.7844 -2.7844 -2.4636 -2.4636 -1.5243 -1.5243 -1.0658 -1.0658 -0.8164 -0.8164 -0.5215 -0.5215 6.1544 6.1544 6.2527 6.2527 6.4843 6.4843 9.2849 9.2849 9.5842 9.5842 10.0184 10.0184 11.4470 11.4470 k = 0.5938-0.1192-0.8361 ( 8090 PWs) bands (ev): -13.5426 -13.5426 -13.4583 -13.4583 -8.3175 -8.3175 -2.7925 -2.7925 -2.4561 -2.4561 -1.5237 -1.5237 -1.0530 -1.0530 -0.8222 -0.8222 -0.5002 -0.5002 6.1515 6.1515 6.2264 6.2264 6.4891 6.4891 9.2357 9.2357 9.5475 9.5475 9.9946 9.9946 11.4648 11.4648 k = 0.5871-0.0989-0.8361 ( 8088 PWs) bands (ev): -13.5466 -13.5466 -13.4569 -13.4569 -8.3160 -8.3160 -2.8005 -2.8005 -2.4482 -2.4482 -1.5234 -1.5234 -1.0406 -1.0406 -0.8277 -0.8277 -0.4787 -0.4787 6.1487 6.1487 6.2005 6.2005 6.4935 6.4935 9.1888 9.1888 9.5062 9.5062 9.9730 9.9730 11.4874 11.4874 k = 0.5804-0.0786-0.8361 ( 8074 PWs) bands (ev): -13.5504 -13.5504 -13.4557 -13.4557 -8.3145 -8.3145 -2.8081 -2.8081 -2.4400 -2.4400 -1.5234 -1.5234 -1.0286 -1.0286 -0.8332 -0.8332 -0.4574 -0.4574 6.1430 6.1430 6.1782 6.1782 6.4975 6.4975 9.1444 9.1444 9.4616 9.4616 9.9534 9.9534 11.5141 11.5141 k = 0.5737-0.0583-0.8361 ( 8074 PWs) bands (ev): -13.5540 -13.5540 -13.4547 -13.4547 -8.3131 -8.3131 -2.8154 -2.8154 -2.4318 -2.4318 -1.5236 -1.5236 -1.0172 -1.0172 -0.8385 -0.8385 -0.4364 -0.4364 6.1277 6.1277 6.1667 6.1667 6.5011 6.5011 9.1028 9.1028 9.4149 9.4149 9.9360 9.9360 11.5441 11.5441 k = 0.5670-0.0380-0.8361 ( 8078 PWs) bands (ev): -13.5573 -13.5573 -13.4539 -13.4539 -8.3117 -8.3117 -2.8223 -2.8223 -2.4236 -2.4236 -1.5240 -1.5240 -1.0062 -1.0062 -0.8436 -0.8436 -0.4160 -0.4160 6.1042 6.1042 6.1647 6.1647 6.5043 6.5043 9.0641 9.0641 9.3673 9.3673 9.9205 9.9205 11.5764 11.5764 k = 0.5603-0.0177-0.8361 ( 8078 PWs) bands (ev): -13.5603 -13.5603 -13.4531 -13.4531 -8.3104 -8.3104 -2.8288 -2.8288 -2.4156 -2.4156 -1.5246 -1.5246 -0.9959 -0.9959 -0.8486 -0.8486 -0.3966 -0.3966 6.0788 6.0788 6.1662 6.1662 6.5071 6.5071 9.0286 9.0286 9.3201 9.3201 9.9071 9.9071 11.6100 11.6100 k = 0.5536 0.0026-0.8361 ( 8078 PWs) bands (ev): -13.5631 -13.5631 -13.4526 -13.4526 -8.3092 -8.3092 -2.8347 -2.8347 -2.4080 -2.4080 -1.5254 -1.5254 -0.9862 -0.9862 -0.8534 -0.8534 -0.3784 -0.3784 6.0540 6.0540 6.1692 6.1692 6.5097 6.5097 8.9964 8.9964 9.2744 9.2744 9.8954 9.8954 11.6439 11.6439 k = 0.5469 0.0229-0.8361 ( 8080 PWs) bands (ev): -13.5656 -13.5656 -13.4521 -13.4521 -8.3080 -8.3080 -2.8400 -2.8400 -2.4008 -2.4008 -1.5263 -1.5263 -0.9772 -0.9772 -0.8581 -0.8581 -0.3616 -0.3616 6.0306 6.0306 6.1728 6.1728 6.5119 6.5119 8.9677 8.9677 9.2315 9.2315 9.8856 9.8856 11.6770 11.6770 k = 0.5402 0.0432-0.8361 ( 8088 PWs) bands (ev): -13.5677 -13.5677 -13.4517 -13.4517 -8.3070 -8.3070 -2.8447 -2.8447 -2.3943 -2.3943 -1.5273 -1.5273 -0.9689 -0.9689 -0.8626 -0.8626 -0.3465 -0.3465 6.0093 6.0093 6.1768 6.1768 6.5138 6.5138 8.9426 8.9426 9.1921 9.1921 9.8773 9.8773 11.7082 11.7082 k = 0.5335 0.0635-0.8361 ( 8088 PWs) bands (ev): -13.5696 -13.5696 -13.4514 -13.4514 -8.3062 -8.3062 -2.8487 -2.8487 -2.3885 -2.3885 -1.5282 -1.5282 -0.9613 -0.9613 -0.8669 -0.8669 -0.3333 -0.3333 5.9905 5.9905 6.1806 6.1806 6.5153 6.5153 8.9211 8.9211 9.1573 9.1573 9.8705 9.8705 11.7367 11.7367 k = 0.5268 0.0838-0.8361 ( 8080 PWs) bands (ev): -13.5711 -13.5711 -13.4512 -13.4512 -8.3055 -8.3055 -2.8521 -2.8521 -2.3836 -2.3836 -1.5290 -1.5290 -0.9547 -0.9547 -0.8708 -0.8708 -0.3222 -0.3222 5.9746 5.9746 6.1842 6.1842 6.5166 6.5166 8.9035 8.9035 9.1278 9.1278 9.8652 9.8652 11.7614 11.7614 k = 0.5201 0.1041-0.8361 ( 8070 PWs) bands (ev): -13.5723 -13.5723 -13.4510 -13.4510 -8.3049 -8.3049 -2.8547 -2.8547 -2.3797 -2.3797 -1.5298 -1.5298 -0.9492 -0.9492 -0.8743 -0.8743 -0.3133 -0.3133 5.9619 5.9619 6.1872 6.1872 6.5176 6.5176 8.8897 8.8897 9.1042 9.1042 9.8611 9.8611 11.7815 11.7815 k = 0.5134 0.1244-0.8361 ( 8070 PWs) bands (ev): -13.5732 -13.5732 -13.4509 -13.4509 -8.3045 -8.3045 -2.8566 -2.8566 -2.3768 -2.3768 -1.5303 -1.5303 -0.9449 -0.9449 -0.8770 -0.8770 -0.3069 -0.3069 5.9526 5.9526 6.1895 6.1895 6.5183 6.5183 8.8798 8.8798 9.0869 9.0869 9.8582 9.8582 11.7964 11.7964 k = 0.5067 0.1447-0.8361 ( 8080 PWs) bands (ev): -13.5737 -13.5737 -13.4508 -13.4508 -8.3042 -8.3042 -2.8577 -2.8577 -2.3750 -2.3750 -1.5306 -1.5306 -0.9422 -0.9422 -0.8788 -0.8788 -0.3031 -0.3031 5.9470 5.9470 6.1910 6.1910 6.5188 6.5188 8.8738 8.8738 9.0764 9.0764 9.8565 9.8565 11.8056 11.8056 k = 0.5000 0.1650-0.8361 ( 8088 PWs) bands (ev): -13.5739 -13.5739 -13.4508 -13.4508 -8.3041 -8.3041 -2.8581 -2.8581 -2.3745 -2.3745 -1.5308 -1.5308 -0.9413 -0.9413 -0.8795 -0.8795 -0.3018 -0.3018 5.9451 5.9451 6.1915 6.1915 6.5189 6.5189 8.8718 8.8718 9.0729 9.0729 9.8560 9.8560 11.8086 11.8086 k = 0.5000 0.1650-0.8361 ( 8088 PWs) bands (ev): -13.5739 -13.5739 -13.4508 -13.4508 -8.3041 -8.3041 -2.8581 -2.8581 -2.3745 -2.3745 -1.5308 -1.5308 -0.9413 -0.9413 -0.8795 -0.8795 -0.3018 -0.3018 5.9451 5.9451 6.1915 6.1915 6.5189 6.5189 8.8718 8.8718 9.0729 9.0729 9.8560 9.8560 11.8086 11.8086 k = 0.5171 0.1707-0.8248 ( 8086 PWs) bands (ev): -13.5737 -13.5737 -13.4510 -13.4510 -8.3041 -8.3041 -2.8573 -2.8573 -2.3744 -2.3744 -1.5301 -1.5301 -0.9428 -0.9428 -0.8787 -0.8787 -0.3033 -0.3033 5.9461 5.9461 6.1918 6.1918 6.5186 6.5186 8.8739 8.8739 9.0750 9.0750 9.8573 9.8573 11.8106 11.8106 k = 0.5342 0.1763-0.8134 ( 8084 PWs) bands (ev): -13.5732 -13.5732 -13.4518 -13.4518 -8.3039 -8.3039 -2.8547 -2.8547 -2.3741 -2.3741 -1.5280 -1.5280 -0.9473 -0.9473 -0.8764 -0.8764 -0.3080 -0.3080 5.9489 5.9489 6.1929 6.1929 6.5178 6.5178 8.8800 8.8800 9.0810 9.0810 9.8612 9.8612 11.8164 11.8164 k = 0.5514 0.1820-0.8021 ( 8084 PWs) bands (ev): -13.5723 -13.5723 -13.4530 -13.4530 -8.3036 -8.3036 -2.8504 -2.8504 -2.3737 -2.3737 -1.5245 -1.5245 -0.9542 -0.9542 -0.8733 -0.8733 -0.3157 -0.3157 5.9535 5.9535 6.1946 6.1946 6.5165 6.5165 8.8902 8.8902 9.0910 9.0910 9.8678 9.8678 11.8261 11.8261 k = 0.5685 0.1876-0.7907 ( 8076 PWs) bands (ev): -13.5711 -13.5711 -13.4548 -13.4548 -8.3032 -8.3032 -2.8445 -2.8445 -2.3732 -2.3732 -1.5196 -1.5196 -0.9628 -0.9628 -0.8697 -0.8697 -0.3262 -0.3262 5.9596 5.9596 6.1970 6.1970 6.5150 6.5150 8.9044 8.9044 9.1047 9.1047 9.8771 9.8771 11.8396 11.8396 k = 0.5856 0.1933-0.7793 ( 8079 PWs) bands (ev): -13.5696 -13.5696 -13.4569 -13.4569 -8.3027 -8.3027 -2.8371 -2.8371 -2.3724 -2.3724 -1.5135 -1.5135 -0.9730 -0.9730 -0.8661 -0.8661 -0.3396 -0.3396 5.9670 5.9670 6.2000 6.2000 6.5133 6.5133 8.9225 8.9225 9.1219 9.1219 9.8890 9.8890 11.8567 11.8567 k = 0.6027 0.1989-0.7680 ( 8080 PWs) bands (ev): -13.5678 -13.5678 -13.4596 -13.4596 -8.3021 -8.3021 -2.8281 -2.8281 -2.3715 -2.3715 -1.5061 -1.5061 -0.9843 -0.9843 -0.8626 -0.8626 -0.3554 -0.3554 5.9754 5.9754 6.2036 6.2036 6.5118 6.5118 8.9445 8.9445 9.1423 9.1423 9.9038 9.9038 11.8774 11.8774 k = 0.6199 0.2046-0.7566 ( 8084 PWs) bands (ev): -13.5658 -13.5658 -13.4626 -13.4626 -8.3014 -8.3014 -2.8179 -2.8179 -2.3703 -2.3703 -1.4975 -1.4975 -0.9965 -0.9965 -0.8594 -0.8594 -0.3735 -0.3735 5.9843 5.9843 6.2076 6.2076 6.5107 6.5107 8.9701 8.9701 9.1657 9.1657 9.9214 9.9214 11.9012 11.9012 k = 0.6370 0.2102-0.7453 ( 8076 PWs) bands (ev): -13.5635 -13.5635 -13.4660 -13.4660 -8.3006 -8.3006 -2.8063 -2.8063 -2.3689 -2.3689 -1.4879 -1.4879 -1.0094 -1.0094 -0.8565 -0.8565 -0.3936 -0.3936 5.9935 5.9935 6.2120 6.2120 6.5102 6.5102 8.9992 8.9992 9.1915 9.1915 9.9418 9.9418 11.9277 11.9277 k = 0.6541 0.2159-0.7339 ( 8083 PWs) bands (ev): -13.5610 -13.5610 -13.4698 -13.4698 -8.2997 -8.2997 -2.7938 -2.7938 -2.3672 -2.3672 -1.4773 -1.4773 -1.0228 -1.0228 -0.8540 -0.8540 -0.4153 -0.4153 6.0025 6.0025 6.2168 6.2168 6.5106 6.5106 9.0317 9.0317 9.2194 9.2194 9.9653 9.9653 11.9554 11.9554 k = 0.6541 0.2159-0.7339 ( 8083 PWs) bands (ev): -13.5610 -13.5610 -13.4698 -13.4698 -8.2997 -8.2997 -2.7938 -2.7938 -2.3672 -2.3672 -1.4773 -1.4773 -1.0228 -1.0228 -0.8540 -0.8540 -0.4153 -0.4153 6.0025 6.0025 6.2168 6.2168 6.5106 6.5106 9.0317 9.0317 9.2194 9.2194 9.9653 9.9653 11.9554 11.9554 k = 0.6503 0.2146-0.7130 ( 8079 PWs) bands (ev): -13.5612 -13.5612 -13.4732 -13.4732 -8.2974 -8.2974 -2.7856 -2.7856 -2.3658 -2.3658 -1.4688 -1.4688 -1.0236 -1.0236 -0.8457 -0.8457 -0.4214 -0.4214 6.0057 6.0057 6.2141 6.2141 6.5055 6.5055 9.0261 9.0261 9.2280 9.2280 9.9662 9.9662 11.9683 11.9683 k = 0.6464 0.2133-0.6921 ( 8087 PWs) bands (ev): -13.5623 -13.5623 -13.4765 -13.4765 -8.2945 -8.2945 -2.7763 -2.7763 -2.3630 -2.3630 -1.4592 -1.4592 -1.0241 -1.0241 -0.8366 -0.8366 -0.4270 -0.4270 6.0081 6.0081 6.2110 6.2110 6.4995 6.4995 9.0236 9.0236 9.2383 9.2383 9.9679 9.9679 11.9791 11.9791 k = 0.6426 0.2121-0.6712 ( 8091 PWs) bands (ev): -13.5644 -13.5644 -13.4797 -13.4797 -8.2909 -8.2909 -2.7661 -2.7661 -2.3590 -2.3590 -1.4486 -1.4486 -1.0241 -1.0241 -0.8266 -0.8266 -0.4322 -0.4322 6.0097 6.0097 6.2074 6.2074 6.4926 6.4926 9.0243 9.0243 9.2499 9.2499 9.9708 9.9708 11.9874 11.9874 k = 0.6387 0.2108-0.6503 ( 8097 PWs) bands (ev): -13.5674 -13.5674 -13.4828 -13.4828 -8.2868 -8.2868 -2.7548 -2.7548 -2.3536 -2.3536 -1.4370 -1.4370 -1.0235 -1.0235 -0.8160 -0.8160 -0.4371 -0.4371 6.0104 6.0104 6.2032 6.2032 6.4848 6.4848 9.0278 9.0278 9.2623 9.2623 9.9751 9.9751 11.9925 11.9925 k = 0.6348 0.2095-0.6294 ( 8085 PWs) bands (ev): -13.5713 -13.5713 -13.4858 -13.4858 -8.2820 -8.2820 -2.7426 -2.7426 -2.3472 -2.3472 -1.4245 -1.4245 -1.0222 -1.0222 -0.8049 -0.8049 -0.4415 -0.4415 6.0101 6.0101 6.1986 6.1986 6.4764 6.4764 9.0340 9.0340 9.2753 9.2753 9.9812 9.9812 11.9934 11.9934 k = 0.6310 0.2082-0.6085 ( 8087 PWs) bands (ev): -13.5760 -13.5760 -13.4888 -13.4888 -8.2767 -8.2767 -2.7293 -2.7293 -2.3397 -2.3397 -1.4112 -1.4112 -1.0202 -1.0202 -0.7932 -0.7932 -0.4455 -0.4455 6.0090 6.0090 6.1934 6.1934 6.4673 6.4673 9.0425 9.0425 9.2885 9.2885 9.9894 9.9894 11.9883 11.9883 k = 0.6271 0.2070-0.5876 ( 8090 PWs) bands (ev): -13.5815 -13.5815 -13.4916 -13.4916 -8.2709 -8.2709 -2.7151 -2.7151 -2.3313 -2.3313 -1.3970 -1.3970 -1.0173 -1.0173 -0.7812 -0.7812 -0.4490 -0.4490 6.0069 6.0069 6.1877 6.1877 6.4576 6.4576 9.0530 9.0530 9.3018 9.3018 10.0002 10.0002 11.9748 11.9748 k = 0.6233 0.2057-0.5667 ( 8092 PWs) bands (ev): -13.5877 -13.5877 -13.4945 -13.4945 -8.2646 -8.2646 -2.6999 -2.6999 -2.3221 -2.3221 -1.3820 -1.3820 -1.0135 -1.0135 -0.7688 -0.7688 -0.4522 -0.4522 6.0040 6.0040 6.1814 6.1814 6.4472 6.4472 9.0648 9.0648 9.3153 9.3153 10.0139 10.0139 11.9517 11.9517 k = 0.6194 0.2044-0.5458 ( 8096 PWs) bands (ev): -13.5944 -13.5944 -13.4974 -13.4974 -8.2579 -8.2579 -2.6838 -2.6838 -2.3122 -2.3122 -1.3663 -1.3663 -1.0087 -1.0087 -0.7561 -0.7561 -0.4549 -0.4549 6.0001 6.0001 6.1746 6.1746 6.4362 6.4362 9.0774 9.0774 9.3293 9.3293 10.0308 10.0308 11.9193 11.9193 k = 0.6156 0.2032-0.5249 ( 8095 PWs) bands (ev): -13.6016 -13.6016 -13.5004 -13.5004 -8.2508 -8.2508 -2.6669 -2.6669 -2.3018 -2.3018 -1.3499 -1.3499 -1.0030 -1.0030 -0.7432 -0.7432 -0.4572 -0.4572 5.9952 5.9952 6.1674 6.1674 6.4245 6.4245 9.0900 9.0900 9.3444 9.3444 10.0512 10.0512 11.8784 11.8784 k = 0.6117 0.2019-0.5040 ( 8102 PWs) bands (ev): -13.6093 -13.6093 -13.5035 -13.5035 -8.2433 -8.2433 -2.6491 -2.6491 -2.2909 -2.2909 -1.3330 -1.3330 -0.9962 -0.9962 -0.7300 -0.7300 -0.4592 -0.4592 5.9896 5.9896 6.1596 6.1596 6.4120 6.4120 9.1017 9.1017 9.3614 9.3614 10.0751 10.0751 11.8297 11.8297 k = 0.6079 0.2006-0.4831 ( 8102 PWs) bands (ev): -13.6173 -13.6173 -13.5066 -13.5066 -8.2355 -8.2355 -2.6305 -2.6305 -2.2797 -2.2797 -1.3155 -1.3155 -0.9885 -0.9885 -0.7167 -0.7167 -0.4608 -0.4608 5.9831 5.9831 6.1513 6.1513 6.3985 6.3985 9.1118 9.1118 9.3810 9.3810 10.1025 10.1025 11.7736 11.7736 k = 0.6040 0.1993-0.4622 ( 8104 PWs) bands (ev): -13.6256 -13.6256 -13.5098 -13.5098 -8.2275 -8.2275 -2.6112 -2.6112 -2.2683 -2.2683 -1.2975 -1.2975 -0.9797 -0.9797 -0.7032 -0.7032 -0.4620 -0.4620 5.9759 5.9759 6.1426 6.1426 6.3840 6.3840 9.1196 9.1196 9.4042 9.4042 10.1334 10.1334 11.7107 11.7107 k = 0.6002 0.1981-0.4413 ( 8104 PWs) bands (ev): -13.6340 -13.6340 -13.5132 -13.5132 -8.2192 -8.2192 -2.5913 -2.5913 -2.2569 -2.2569 -1.2790 -1.2790 -0.9700 -0.9700 -0.6895 -0.6895 -0.4628 -0.4628 5.9679 5.9679 6.1334 6.1334 6.3683 6.3683 9.1250 9.1250 9.4315 9.4315 10.1676 10.1676 11.6419 11.6419 k = 0.5963 0.1968-0.4204 ( 8108 PWs) bands (ev): -13.6426 -13.6426 -13.5166 -13.5166 -8.2108 -8.2108 -2.5708 -2.5708 -2.2454 -2.2454 -1.2600 -1.2600 -0.9593 -0.9593 -0.6758 -0.6758 -0.4633 -0.4633 5.9594 5.9594 6.1238 6.1238 6.3513 6.3513 9.1281 9.1281 9.4631 9.4631 10.2047 10.2047 11.5683 11.5683 k = 0.5925 0.1955-0.3995 ( 8108 PWs) bands (ev): -13.6514 -13.6514 -13.5201 -13.5201 -8.2022 -8.2022 -2.5499 -2.5499 -2.2341 -2.2341 -1.2407 -1.2407 -0.9479 -0.9479 -0.6620 -0.6620 -0.4635 -0.4635 5.9503 5.9503 6.1139 6.1139 6.3328 6.3328 9.1295 9.1295 9.4988 9.4988 10.2443 10.2443 11.4912 11.4912 k = 0.5886 0.1943-0.3786 ( 8102 PWs) bands (ev): -13.6601 -13.6601 -13.5237 -13.5237 -8.1937 -8.1937 -2.5286 -2.5286 -2.2229 -2.2229 -1.2209 -1.2209 -0.9359 -0.9359 -0.6480 -0.6480 -0.4634 -0.4634 5.9407 5.9407 6.1037 6.1037 6.3128 6.3128 9.1297 9.1297 9.5384 9.5384 10.2858 10.2858 11.4125 11.4125 k = 0.5848 0.1930-0.3577 ( 8107 PWs) bands (ev): -13.6689 -13.6689 -13.5274 -13.5274 -8.1850 -8.1850 -2.5071 -2.5071 -2.2121 -2.2121 -1.2007 -1.2007 -0.9232 -0.9232 -0.6341 -0.6341 -0.4630 -0.4630 5.9307 5.9307 6.0932 6.0932 6.2912 6.2912 9.1296 9.1296 9.5816 9.5816 10.3281 10.3281 11.3342 11.3342 k = 0.5809 0.1917-0.3368 ( 8113 PWs) bands (ev): -13.6776 -13.6776 -13.5311 -13.5311 -8.1765 -8.1765 -2.4855 -2.4855 -2.2016 -2.2016 -1.1801 -1.1801 -0.9102 -0.9102 -0.6202 -0.6202 -0.4624 -0.4624 5.9203 5.9203 6.0825 6.0825 6.2681 6.2681 9.1299 9.1299 9.6279 9.6279 10.3698 10.3698 11.2589 11.2589 k = 0.5771 0.1904-0.3159 ( 8109 PWs) bands (ev): -13.6862 -13.6862 -13.5348 -13.5348 -8.1680 -8.1680 -2.4638 -2.4638 -2.1916 -2.1916 -1.1591 -1.1591 -0.8969 -0.8969 -0.6063 -0.6063 -0.4614 -0.4614 5.9095 5.9095 6.0717 6.0717 6.2435 6.2435 9.1310 9.1310 9.6768 9.6768 10.4087 10.4087 11.1900 11.1900 k = 0.5732 0.1892-0.2950 ( 8108 PWs) bands (ev): -13.6946 -13.6946 -13.5385 -13.5385 -8.1596 -8.1596 -2.4422 -2.4422 -2.1821 -2.1821 -1.1378 -1.1378 -0.8836 -0.8836 -0.5925 -0.5925 -0.4602 -0.4602 5.8984 5.8984 6.0607 6.0607 6.2176 6.2176 9.1336 9.1336 9.7278 9.7278 10.4412 10.4412 11.1319 11.1319 k = 0.5693 0.1879-0.2741 ( 8110 PWs) bands (ev): -13.7029 -13.7029 -13.5421 -13.5421 -8.1514 -8.1514 -2.4207 -2.4207 -2.1732 -2.1732 -1.1161 -1.1161 -0.8703 -0.8703 -0.5789 -0.5789 -0.4588 -0.4588 5.8870 5.8870 6.0497 6.0497 6.1905 6.1905 9.1380 9.1380 9.7804 9.7804 10.4628 10.4628 11.0904 11.0904 k = 0.5655 0.1866-0.2532 ( 8110 PWs) bands (ev): -13.7109 -13.7109 -13.5458 -13.5458 -8.1434 -8.1434 -2.3996 -2.3996 -2.1649 -2.1649 -1.0941 -1.0941 -0.8572 -0.8572 -0.5656 -0.5656 -0.4571 -0.4571 5.8751 5.8751 6.0387 6.0387 6.1628 6.1628 9.1444 9.1444 9.8338 9.8338 10.4690 10.4690 11.0715 11.0715 k = 0.5616 0.1854-0.2323 ( 8104 PWs) bands (ev): -13.7187 -13.7187 -13.5493 -13.5493 -8.1357 -8.1357 -2.3789 -2.3789 -2.1572 -2.1572 -1.0719 -1.0719 -0.8445 -0.8445 -0.5526 -0.5526 -0.4551 -0.4551 5.8628 5.8628 6.0277 6.0277 6.1347 6.1347 9.1530 9.1530 9.8868 9.8868 10.4580 10.4580 11.0782 11.0782 k = 0.5578 0.1841-0.2114 ( 8108 PWs) bands (ev): -13.7262 -13.7262 -13.5528 -13.5528 -8.1282 -8.1282 -2.3586 -2.3586 -2.1503 -2.1503 -1.0495 -1.0495 -0.8322 -0.8322 -0.5402 -0.5402 -0.4528 -0.4528 5.8498 5.8498 6.0168 6.0168 6.1069 6.1069 9.1637 9.1637 9.9375 9.9375 10.4337 10.4337 11.1092 11.1092 k = 0.5539 0.1828-0.1904 ( 8109 PWs) bands (ev): -13.7334 -13.7334 -13.5561 -13.5561 -8.1210 -8.1210 -2.3390 -2.3390 -2.1441 -2.1441 -1.0271 -1.0271 -0.8206 -0.8206 -0.5283 -0.5283 -0.4503 -0.4503 5.8361 5.8361 6.0060 6.0060 6.0800 6.0800 9.1765 9.1765 9.9823 9.9823 10.4045 10.4045 11.1596 11.1596 k = 0.5501 0.1815-0.1695 ( 8115 PWs) bands (ev): -13.7402 -13.7402 -13.5594 -13.5594 -8.1142 -8.1142 -2.3199 -2.3199 -2.1386 -2.1386 -1.0048 -1.0048 -0.8097 -0.8097 -0.5172 -0.5172 -0.4475 -0.4475 5.8214 5.8214 5.9952 5.9952 6.0546 6.0546 9.1912 9.1912 10.0156 10.0156 10.3814 10.3814 11.2248 11.2248 k = 0.5462 0.1803-0.1486 ( 8118 PWs) bands (ev): -13.7466 -13.7466 -13.5624 -13.5624 -8.1078 -8.1078 -2.3016 -2.3016 -2.1340 -2.1340 -0.9826 -0.9826 -0.7996 -0.7996 -0.5069 -0.5069 -0.4443 -0.4443 5.8057 5.8057 5.9842 5.9842 6.0316 6.0316 9.2076 9.2076 10.0295 10.0295 10.3758 10.3758 11.3008 11.3008 k = 0.5424 0.1790-0.1277 ( 8118 PWs) bands (ev): -13.7526 -13.7526 -13.5653 -13.5653 -8.1018 -8.1018 -2.2841 -2.2841 -2.1301 -2.1301 -0.9609 -0.9609 -0.7903 -0.7903 -0.4977 -0.4977 -0.4409 -0.4409 5.7889 5.7889 5.9730 5.9730 6.0117 6.0117 9.2252 9.2252 10.0205 10.0205 10.3941 10.3941 11.3853 11.3853 k = 0.5385 0.1777-0.1068 ( 8114 PWs) bands (ev): -13.7582 -13.7582 -13.5680 -13.5680 -8.0963 -8.0963 -2.2675 -2.2675 -2.1271 -2.1271 -0.9398 -0.9398 -0.7819 -0.7819 -0.4894 -0.4894 -0.4372 -0.4372 5.7712 5.7712 5.9614 5.9614 5.9953 5.9953 9.2437 9.2437 9.9936 9.9936 10.4327 10.4327 11.4764 11.4764 k = 0.5347 0.1765-0.0859 ( 8105 PWs) bands (ev): -13.7633 -13.7633 -13.5705 -13.5705 -8.0912 -8.0912 -2.2517 -2.2517 -2.1249 -2.1249 -0.9195 -0.9195 -0.7745 -0.7745 -0.4823 -0.4823 -0.4334 -0.4334 5.7528 5.7528 5.9496 5.9496 5.9825 5.9825 9.2626 9.2626 9.9572 9.9572 10.4844 10.4844 11.5727 11.5727 k = 0.5308 0.1752-0.0650 ( 8097 PWs) bands (ev): -13.7680 -13.7680 -13.5728 -13.5728 -8.0865 -8.0865 -2.2369 -2.2369 -2.1236 -2.1236 -0.9002 -0.9002 -0.7681 -0.7681 -0.4761 -0.4761 -0.4295 -0.4295 5.7342 5.7342 5.9384 5.9384 5.9724 5.9724 9.2815 9.2815 9.9175 9.9175 10.5433 10.5433 11.6728 11.6728 k = 0.5270 0.1739-0.0441 ( 8096 PWs) bands (ev): -13.7721 -13.7721 -13.5748 -13.5748 -8.0824 -8.0824 -2.2230 -2.2230 -2.1231 -2.1231 -0.8821 -0.8821 -0.7628 -0.7628 -0.4708 -0.4708 -0.4258 -0.4258 5.7160 5.7160 5.9282 5.9282 5.9644 5.9644 9.2998 9.2998 9.8783 9.8783 10.6058 10.6058 11.7628 11.7628 k = 0.5231 0.1726-0.0232 ( 8094 PWs) bands (ev): -13.7757 -13.7757 -13.5766 -13.5766 -8.0788 -8.0788 -2.2102 -2.2102 -2.1235 -2.1235 -0.8655 -0.8655 -0.7585 -0.7585 -0.4664 -0.4664 -0.4224 -0.4224 5.6988 5.6988 5.9196 5.9196 5.9580 5.9580 9.3170 9.3170 9.8417 9.8417 10.6695 10.6695 11.7366 11.7366 k = 0.5193 0.1714-0.0023 ( 8095 PWs) bands (ev): -13.7788 -13.7788 -13.5781 -13.5781 -8.0757 -8.0757 -2.1984 -2.1984 -2.1246 -2.1246 -0.8507 -0.8507 -0.7552 -0.7552 -0.4627 -0.4627 -0.4194 -0.4194 5.6833 5.6833 5.9124 5.9124 5.9528 5.9528 9.3327 9.3327 9.8092 9.8092 10.7322 10.7322 11.7068 11.7068 k = 0.5154 0.1701 0.0186 ( 8093 PWs) bands (ev): -13.7813 -13.7813 -13.5794 -13.5794 -8.0732 -8.0732 -2.1878 -2.1878 -2.1265 -2.1265 -0.8378 -0.8378 -0.7529 -0.7529 -0.4597 -0.4597 -0.4169 -0.4169 5.6698 5.6698 5.9066 5.9066 5.9488 5.9488 9.3464 9.3464 9.7816 9.7816 10.7917 10.7917 11.6809 11.6809 k = 0.5116 0.1688 0.0395 ( 8092 PWs) bands (ev): -13.7833 -13.7833 -13.5804 -13.5804 -8.0712 -8.0712 -2.1785 -2.1785 -2.1291 -2.1291 -0.8272 -0.8272 -0.7515 -0.7515 -0.4573 -0.4573 -0.4150 -0.4150 5.6589 5.6589 5.9022 5.9022 5.9457 5.9457 9.3575 9.3575 9.7596 9.7596 10.8450 10.8450 11.6584 11.6584 k = 0.5077 0.1676 0.0604 ( 8092 PWs) bands (ev): -13.7848 -13.7848 -13.5811 -13.5811 -8.0698 -8.0698 -2.1708 -2.1708 -2.1319 -2.1319 -0.8192 -0.8192 -0.7508 -0.7508 -0.4556 -0.4556 -0.4136 -0.4136 5.6509 5.6509 5.8992 5.8992 5.9435 5.9435 9.3658 9.3658 9.7436 9.7436 10.8883 10.8883 11.6381 11.6381 k = 0.5039 0.1663 0.0813 ( 8086 PWs) bands (ev): -13.7856 -13.7856 -13.5815 -13.5815 -8.0689 -8.0689 -2.1654 -2.1654 -2.1345 -2.1345 -0.8142 -0.8142 -0.7505 -0.7505 -0.4546 -0.4546 -0.4128 -0.4128 5.6460 5.6460 5.8974 5.8974 5.9422 5.9422 9.3709 9.3709 9.7338 9.7338 10.9172 10.9172 11.6218 11.6218 k = 0.5000 0.1650 0.1022 ( 8080 PWs) bands (ev): -13.7859 -13.7859 -13.5817 -13.5817 -8.0687 -8.0687 -2.1633 -2.1633 -2.1355 -2.1355 -0.8125 -0.8125 -0.7505 -0.7505 -0.4542 -0.4542 -0.4125 -0.4125 5.6444 5.6444 5.8968 5.8968 5.9418 5.9418 9.3726 9.3726 9.7306 9.7306 10.9275 10.9275 11.6151 11.6152 k = 0.5000-0.6750-0.4181 ( 8094 PWs) bands (ev): -13.5325 -13.5325 -13.4955 -13.4955 -8.2971 -8.2971 -2.6624 -2.6624 -2.3099 -2.3099 -1.4391 -1.4391 -1.0373 -1.0373 -1.0138 -1.0138 -0.7029 -0.7029 6.0174 6.0174 6.3066 6.3066 6.6270 6.6270 9.6810 9.6810 9.8770 9.8770 10.7260 10.7260 11.0353 11.0353 k = 0.5181-0.6653-0.4121 ( 8093 PWs) bands (ev): -13.5327 -13.5327 -13.4954 -13.4954 -8.2971 -8.2971 -2.6631 -2.6631 -2.3103 -2.3103 -1.4386 -1.4386 -1.0448 -1.0448 -1.0061 -1.0061 -0.7014 -0.7014 6.0176 6.0176 6.3062 6.3062 6.6262 6.6262 9.6775 9.6775 9.8718 9.8718 10.7077 10.7077 11.0545 11.0545 k = 0.5363-0.6556-0.4060 ( 8081 PWs) bands (ev): -13.5332 -13.5332 -13.4949 -13.4949 -8.2972 -8.2972 -2.6651 -2.6651 -2.3117 -2.3117 -1.4374 -1.4374 -1.0575 -1.0575 -0.9923 -0.9923 -0.6968 -0.6968 6.0182 6.0182 6.3048 6.3048 6.6238 6.6238 9.6673 9.6673 9.8562 9.8562 10.6628 10.6628 11.1024 11.1024 k = 0.5544-0.6459-0.4000 ( 8085 PWs) bands (ev): -13.5339 -13.5339 -13.4942 -13.4942 -8.2973 -8.2973 -2.6685 -2.6685 -2.3139 -2.3139 -1.4356 -1.4356 -1.0703 -1.0703 -0.9778 -0.9778 -0.6893 -0.6893 6.0192 6.0192 6.3025 6.3025 6.6199 6.6199 9.6507 9.6507 9.8305 9.8305 10.6059 10.6059 11.1649 11.1649 k = 0.5725-0.6362-0.3940 ( 8089 PWs) bands (ev): -13.5349 -13.5349 -13.4933 -13.4933 -8.2974 -8.2974 -2.6731 -2.6731 -2.3168 -2.3168 -1.4334 -1.4334 -1.0818 -1.0818 -0.9636 -0.9636 -0.6790 -0.6790 6.0204 6.0204 6.2994 6.2994 6.6145 6.6145 9.6284 9.6284 9.7954 9.7954 10.5452 10.5452 11.2341 11.2341 k = 0.5907-0.6265-0.3880 ( 8082 PWs) bands (ev): -13.5361 -13.5361 -13.4921 -13.4921 -8.2976 -8.2976 -2.6788 -2.6788 -2.3204 -2.3204 -1.4312 -1.4312 -1.0916 -1.0916 -0.9499 -0.9499 -0.6660 -0.6660 6.0219 6.0219 6.2955 6.2955 6.6078 6.6078 9.6011 9.6011 9.7519 9.7519 10.4845 10.4845 11.3066 11.3066 k = 0.6088-0.6168-0.3820 ( 8085 PWs) bands (ev): -13.5376 -13.5376 -13.4907 -13.4907 -8.2978 -8.2978 -2.6857 -2.6857 -2.3245 -2.3245 -1.4295 -1.4295 -1.0990 -1.0990 -0.9369 -0.9369 -0.6506 -0.6506 6.0234 6.0234 6.2908 6.2908 6.6000 6.6000 9.5696 9.5696 9.7013 9.7013 10.4256 10.4256 11.3808 11.3808 k = 0.6269-0.6071-0.3760 ( 8083 PWs) bands (ev): -13.5392 -13.5392 -13.4892 -13.4892 -8.2980 -8.2980 -2.6935 -2.6935 -2.3290 -2.3290 -1.4286 -1.4286 -1.1039 -1.1039 -0.9248 -0.9248 -0.6331 -0.6331 6.0249 6.0249 6.2855 6.2855 6.5913 6.5913 9.5342 9.5342 9.6456 9.6456 10.3694 10.3694 11.4561 11.4561 k = 0.6450-0.5974-0.3700 ( 8085 PWs) bands (ev): -13.5409 -13.5409 -13.4876 -13.4876 -8.2983 -8.2983 -2.7021 -2.7021 -2.3337 -2.3337 -1.4288 -1.4288 -1.1058 -1.1058 -0.9136 -0.9136 -0.6139 -0.6139 6.0261 6.0261 6.2797 6.2797 6.5818 6.5818 9.4952 9.4952 9.5871 9.5871 10.3161 10.3161 11.5318 11.5318 k = 0.6632-0.5877-0.3640 ( 8083 PWs) bands (ev): -13.5428 -13.5428 -13.4859 -13.4859 -8.2985 -8.2985 -2.7115 -2.7115 -2.3385 -2.3385 -1.4303 -1.4303 -1.1048 -1.1048 -0.9033 -0.9033 -0.5932 -0.5932 6.0270 6.0270 6.2733 6.2733 6.5720 6.5720 9.4518 9.4518 9.5290 9.5290 10.2658 10.2658 11.6075 11.6075 k = 0.6813-0.5780-0.3579 ( 8083 PWs) bands (ev): -13.5448 -13.5448 -13.4840 -13.4840 -8.2988 -8.2988 -2.7214 -2.7214 -2.3432 -2.3432 -1.4332 -1.4332 -1.1010 -1.1010 -0.8938 -0.8938 -0.5714 -0.5714 6.0273 6.0273 6.2666 6.2666 6.5621 6.5621 9.4028 9.4028 9.4748 9.4748 10.2184 10.2184 11.6828 11.6828 k = 0.6994-0.5683-0.3519 ( 8085 PWs) bands (ev): -13.5469 -13.5469 -13.4821 -13.4821 -8.2990 -8.2990 -2.7317 -2.7317 -2.3478 -2.3478 -1.4375 -1.4375 -1.0945 -1.0945 -0.8853 -0.8853 -0.5490 -0.5490 6.0268 6.0268 6.2595 6.2595 6.5523 6.5523 9.3481 9.3481 9.4268 9.4268 10.1738 10.1738 11.7569 11.7570 k = 0.7176-0.5586-0.3459 ( 8085 PWs) bands (ev): -13.5491 -13.5491 -13.4801 -13.4801 -8.2992 -8.2992 -2.7423 -2.7423 -2.3522 -2.3522 -1.4428 -1.4428 -1.0857 -1.0857 -0.8776 -0.8776 -0.5260 -0.5260 6.0254 6.0254 6.2523 6.2523 6.5430 6.5430 9.2900 9.2900 9.3843 9.3843 10.1320 10.1320 11.8289 11.8289 k = 0.7357-0.5488-0.3399 ( 8086 PWs) bands (ev): -13.5514 -13.5514 -13.4781 -13.4781 -8.2994 -8.2994 -2.7530 -2.7530 -2.3561 -2.3561 -1.4491 -1.4491 -1.0751 -1.0751 -0.8708 -0.8708 -0.5030 -0.5030 6.0230 6.0230 6.2450 6.2450 6.5344 6.5344 9.2317 9.2317 9.3457 9.3457 10.0930 10.0930 11.8961 11.8961 k = 0.7538-0.5391-0.3339 ( 8084 PWs) bands (ev): -13.5537 -13.5537 -13.4761 -13.4761 -8.2996 -8.2996 -2.7636 -2.7636 -2.3597 -2.3597 -1.4559 -1.4559 -1.0632 -1.0632 -0.8651 -0.8651 -0.4802 -0.4802 6.0196 6.0196 6.2377 6.2377 6.5267 6.5267 9.1756 9.1756 9.3100 9.3100 10.0568 10.0568 11.9516 11.9516 k = 0.7720-0.5294-0.3279 ( 8090 PWs) bands (ev): -13.5561 -13.5561 -13.4740 -13.4740 -8.2997 -8.2997 -2.7740 -2.7740 -2.3627 -2.3627 -1.4630 -1.4630 -1.0502 -1.0502 -0.8603 -0.8603 -0.4578 -0.4578 6.0149 6.0149 6.2305 6.2305 6.5202 6.5202 9.1229 9.1229 9.2771 9.2771 10.0234 10.0234 11.9785 11.9785 k = 0.7901-0.5197-0.3219 ( 8090 PWs) bands (ev): -13.5585 -13.5585 -13.4719 -13.4719 -8.2997 -8.2997 -2.7841 -2.7841 -2.3653 -2.3653 -1.4702 -1.4702 -1.0366 -1.0366 -0.8566 -0.8566 -0.4361 -0.4361 6.0092 6.0092 6.2234 6.2234 6.5148 6.5148 9.0747 9.0747 9.2469 9.2469 9.9929 9.9929 11.9736 11.9736 k = 0.8082-0.5100-0.3159 ( 8083 PWs) bands (ev): -13.5610 -13.5610 -13.4698 -13.4698 -8.2997 -8.2997 -2.7938 -2.7938 -2.3672 -2.3672 -1.4773 -1.4773 -1.0228 -1.0228 -0.8540 -0.8540 -0.4153 -0.4153 6.0025 6.0025 6.2168 6.2168 6.5106 6.5106 9.0317 9.0317 9.2194 9.2194 9.9653 9.9653 11.9554 11.9554 Writing output data file Cs2O.save init_run : 0.36s CPU 0.63s WALL ( 1 calls) electrons : 328.87s CPU 331.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.07s WALL ( 1 calls) potinit : 0.04s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 328.86s CPU 331.76s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.18s CPU 0.18s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 294 calls) cegterg : 307.34s CPU 309.39s WALL ( 668 calls) Called by sum_band: Called by *egterg: h_psi : 264.43s CPU 265.83s WALL ( 10888 calls) s_psi : 2.80s CPU 2.76s WALL ( 10888 calls) g_psi : 0.35s CPU 0.36s WALL ( 9926 calls) cdiaghg : 37.57s CPU 37.99s WALL ( 10220 calls) cegterg:over : 6.08s CPU 6.19s WALL ( 9926 calls) cegterg:upda : 6.97s CPU 7.18s WALL ( 9926 calls) cegterg:last : 2.67s CPU 2.70s WALL ( 1556 calls) cdiaghg:chol : 2.29s CPU 2.32s WALL ( 10220 calls) cdiaghg:inve : 1.02s CPU 0.87s WALL ( 10220 calls) cdiaghg:para : 2.17s CPU 2.28s WALL ( 20440 calls) Called by h_psi: h_psi:vloc : 249.16s CPU 250.32s WALL ( 10888 calls) h_psi:vnl : 15.00s CPU 15.21s WALL ( 10888 calls) add_vuspsi : 8.82s CPU 9.10s WALL ( 10888 calls) General routines calbec : 6.14s CPU 6.08s WALL ( 10888 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 235.53s CPU 236.84s WALL ( 606628 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.19s CPU 0.31s WALL ( 588 calls) Parallel routines fft_scatter : 46.59s CPU 47.22s WALL ( 606651 calls) PWSCF : 5m42.49s CPU 6m 5.08s WALL This run was terminated on: 17:54:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=