Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57:21 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: ./NaN3.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 48 39 11 1068 795 126 Max 49 40 12 1071 810 130 Sum 1729 1415 415 38479 28867 4599 bravais-lattice index = 14 lattice parameter (alat) = 10.3576 a.u. unit-cell volume = 390.7830 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.357588 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.780212 celldm(5)= 0.780212 celldm(6)= 0.780212 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.780212 0.625515 0.000000 ) a(3) = ( 0.780212 0.274144 0.562240 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.247312 -0.779505 ) b(2) = ( 0.000000 1.598683 -0.779505 ) b(3) = ( 0.000000 0.000000 1.778599 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 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= 347 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 2) = ( 0.0098039 -0.0122285 -0.0076422), wk = 0.0028818 k( 3) = ( 0.0196078 -0.0244571 -0.0152844), wk = 0.0028818 k( 4) = ( 0.0294118 -0.0366856 -0.0229266), wk = 0.0028818 k( 5) = ( 0.0392157 -0.0489142 -0.0305688), wk = 0.0028818 k( 6) = ( 0.0490196 -0.0611427 -0.0382110), wk = 0.0028818 k( 7) = ( 0.0588235 -0.0733713 -0.0458532), wk = 0.0028818 k( 8) = ( 0.0686275 -0.0855998 -0.0534954), wk = 0.0028818 k( 9) = ( 0.0784314 -0.0978284 -0.0611377), wk = 0.0028818 k( 10) = ( 0.0882353 -0.1100569 -0.0687799), wk = 0.0028818 k( 11) = ( 0.0980392 -0.1222854 -0.0764221), wk = 0.0028818 k( 12) = ( 0.1078431 -0.1345140 -0.0840643), wk = 0.0028818 k( 13) = ( 0.1176471 -0.1467425 -0.0917065), wk = 0.0028818 k( 14) = ( 0.1274510 -0.1589711 -0.0993487), wk = 0.0028818 k( 15) = ( 0.1372549 -0.1711996 -0.1069909), wk = 0.0028818 k( 16) = ( 0.1470588 -0.1834282 -0.1146331), wk = 0.0028818 k( 17) = ( 0.1568627 -0.1956567 -0.1222753), wk = 0.0028818 k( 18) = ( 0.1666667 -0.2078853 -0.1299175), wk = 0.0028818 k( 19) = ( 0.1764706 -0.2201138 -0.1375597), wk = 0.0028818 k( 20) = ( 0.1862745 -0.2323423 -0.1452019), wk = 0.0028818 k( 21) = ( 0.1960784 -0.2445709 -0.1528441), wk = 0.0028818 k( 22) = ( 0.2058823 -0.2567994 -0.1604863), wk = 0.0028818 k( 23) = ( 0.2156863 -0.2690280 -0.1681285), wk = 0.0028818 k( 24) = ( 0.2254902 -0.2812565 -0.1757708), wk = 0.0028818 k( 25) = ( 0.2352941 -0.2934851 -0.1834130), wk = 0.0028818 k( 26) = ( 0.2450980 -0.3057136 -0.1910552), wk = 0.0028818 k( 27) = ( 0.2549020 -0.3179421 -0.1986974), wk = 0.0028818 k( 28) = ( 0.2647059 -0.3301707 -0.2063396), wk = 0.0028818 k( 29) = ( 0.2745098 -0.3423992 -0.2139818), wk = 0.0028818 k( 30) = ( 0.2843137 -0.3546278 -0.2216240), wk = 0.0028818 k( 31) = ( 0.2941177 -0.3668563 -0.2292662), wk = 0.0028818 k( 32) = ( 0.3039216 -0.3790849 -0.2369084), wk = 0.0028818 k( 33) = ( 0.3137255 -0.3913134 -0.2445506), wk = 0.0028818 k( 34) = ( 0.3235294 -0.4035420 -0.2521928), wk = 0.0028818 k( 35) = ( 0.3333333 -0.4157705 -0.2598350), wk = 0.0028818 k( 36) = ( 0.3431373 -0.4279990 -0.2674772), wk = 0.0028818 k( 37) = ( 0.3529412 -0.4402276 -0.2751195), wk = 0.0028818 k( 38) = ( 0.3627451 -0.4524561 -0.2827617), wk = 0.0028818 k( 39) = ( 0.3725490 -0.4646847 -0.2904039), wk = 0.0028818 k( 40) = ( 0.3823529 -0.4769132 -0.2980461), wk = 0.0028818 k( 41) = ( 0.3921569 -0.4891418 -0.3056883), wk = 0.0028818 k( 42) = ( 0.4019608 -0.5013703 -0.3133305), wk = 0.0028818 k( 43) = ( 0.4117647 -0.5135989 -0.3209727), wk = 0.0028818 k( 44) = ( 0.4215686 -0.5258274 -0.3286149), wk = 0.0028818 k( 45) = ( 0.4313726 -0.5380559 -0.3362571), wk = 0.0028818 k( 46) = ( 0.4411765 -0.5502845 -0.3438993), wk = 0.0028818 k( 47) = ( 0.4509804 -0.5625130 -0.3515415), wk = 0.0028818 k( 48) = ( 0.4607843 -0.5747416 -0.3591837), wk = 0.0028818 k( 49) = ( 0.4705882 -0.5869701 -0.3668259), wk = 0.0028818 k( 50) = ( 0.4803922 -0.5991987 -0.3744681), wk = 0.0028818 k( 51) = ( 0.4901961 -0.6114272 -0.3821103), wk = 0.0028818 k( 52) = ( 0.5000000 -0.6236558 -0.3897526), wk = 0.0028818 k( 53) = ( 0.5000000 -0.6236558 -0.3897526), wk = 0.0028818 k( 54) = ( 0.5000000 -0.6144737 -0.4044451), wk = 0.0028818 k( 55) = ( 0.5000000 -0.6052916 -0.4191377), wk = 0.0028818 k( 56) = ( 0.5000000 -0.5961095 -0.4338302), wk = 0.0028818 k( 57) = ( 0.5000000 -0.5869274 -0.4485228), wk = 0.0028818 k( 58) = ( 0.5000000 -0.5777453 -0.4632153), wk = 0.0028818 k( 59) = ( 0.5000000 -0.5685632 -0.4779079), wk = 0.0028818 k( 60) = ( 0.5000000 -0.5593812 -0.4926004), wk = 0.0028818 k( 61) = ( 0.5000000 -0.5501991 -0.5072930), wk = 0.0028818 k( 62) = ( 0.5000000 -0.5410170 -0.5219856), wk = 0.0028818 k( 63) = ( 0.5000000 -0.5318349 -0.5366781), wk = 0.0028818 k( 64) = ( 0.5000000 -0.5226528 -0.5513707), wk = 0.0028818 k( 65) = ( 0.5000000 -0.5134707 -0.5660632), wk = 0.0028818 k( 66) = ( 0.5000000 -0.5042886 -0.5807558), wk = 0.0028818 k( 67) = ( 0.5000000 -0.4951065 -0.5954483), wk = 0.0028818 k( 68) = ( 0.5000000 -0.4859245 -0.6101409), wk = 0.0028818 k( 69) = ( 0.5000000 -0.4767424 -0.6248335), wk = 0.0028818 k( 70) = ( 0.5000000 -0.4675603 -0.6395260), wk = 0.0028818 k( 71) = ( 0.5000000 -0.4583782 -0.6542186), wk = 0.0028818 k( 72) = ( 0.5000000 -0.4491961 -0.6689111), wk = 0.0028818 k( 73) = ( 0.5000000 -0.4400140 -0.6836037), wk = 0.0028818 k( 74) = ( 0.5000000 -0.4308319 -0.6982962), wk = 0.0028818 k( 75) = ( 0.5000000 -0.4216498 -0.7129888), wk = 0.0028818 k( 76) = ( 0.5000000 -0.4124678 -0.7276814), wk = 0.0028818 k( 77) = ( 0.5000000 -0.4032857 -0.7423739), wk = 0.0028818 k( 78) = ( 0.5000000 -0.3941036 -0.7570665), wk = 0.0028818 k( 79) = ( 0.5000000 -0.3849215 -0.7717590), wk = 0.0028818 k( 80) = ( 0.5000000 -0.3757394 -0.7864516), wk = 0.0028818 k( 81) = ( 0.5000000 -0.3665573 -0.8011441), wk = 0.0028818 k( 82) = ( 0.5000000 -0.3573752 -0.8158367), wk = 0.0028818 k( 83) = ( 0.5000000 -0.3481931 -0.8305293), wk = 0.0028818 k( 84) = ( 0.5000000 -0.3390111 -0.8452218), wk = 0.0028818 k( 85) = ( 0.5000000 -0.3298290 -0.8599144), wk = 0.0028818 k( 86) = ( 0.5000000 -0.3206469 -0.8746069), wk = 0.0028818 k( 87) = ( 0.5000000 -0.3114648 -0.8892995), wk = 0.0028818 k( 88) = ( 0.8047199 -0.2043951 -0.6697107), wk = 0.0028818 k( 89) = ( 0.7989704 -0.1972237 -0.6550031), wk = 0.0028818 k( 90) = ( 0.7932210 -0.1900524 -0.6402955), wk = 0.0028818 k( 91) = ( 0.7874716 -0.1828811 -0.6255878), wk = 0.0028818 k( 92) = ( 0.7817221 -0.1757097 -0.6108802), wk = 0.0028818 k( 93) = ( 0.7759727 -0.1685384 -0.5961725), wk = 0.0028818 k( 94) = ( 0.7702233 -0.1613671 -0.5814649), wk = 0.0028818 k( 95) = ( 0.7644738 -0.1541957 -0.5667572), wk = 0.0028818 k( 96) = ( 0.7587244 -0.1470244 -0.5520496), wk = 0.0028818 k( 97) = ( 0.7529750 -0.1398531 -0.5373420), wk = 0.0028818 k( 98) = ( 0.7472256 -0.1326817 -0.5226343), wk = 0.0028818 k( 99) = ( 0.7414761 -0.1255104 -0.5079267), wk = 0.0028818 k( 100) = ( 0.7357267 -0.1183391 -0.4932190), wk = 0.0028818 k( 101) = ( 0.7299773 -0.1111677 -0.4785114), wk = 0.0028818 k( 102) = ( 0.7242278 -0.1039964 -0.4638037), wk = 0.0028818 k( 103) = ( 0.7184784 -0.0968251 -0.4490961), wk = 0.0028818 k( 104) = ( 0.7127290 -0.0896537 -0.4343885), wk = 0.0028818 k( 105) = ( 0.7069795 -0.0824824 -0.4196808), wk = 0.0028818 k( 106) = ( 0.7012301 -0.0753111 -0.4049732), wk = 0.0028818 k( 107) = ( 0.6954807 -0.0681397 -0.3902655), wk = 0.0028818 k( 108) = ( 0.6897312 -0.0609684 -0.3755579), wk = 0.0028818 k( 109) = ( 0.6839818 -0.0537971 -0.3608502), wk = 0.0028818 k( 110) = ( 0.6782324 -0.0466257 -0.3461426), wk = 0.0028818 k( 111) = ( 0.6724829 -0.0394544 -0.3314349), wk = 0.0028818 k( 112) = ( 0.6667335 -0.0322831 -0.3167273), wk = 0.0028818 k( 113) = ( 0.6609841 -0.0251118 -0.3020197), wk = 0.0028818 k( 114) = ( 0.6552347 -0.0179404 -0.2873120), wk = 0.0028818 k( 115) = ( 0.6494852 -0.0107691 -0.2726044), wk = 0.0028818 k( 116) = ( 0.6437358 -0.0035978 -0.2578967), wk = 0.0028818 k( 117) = ( 0.6379864 0.0035736 -0.2431891), wk = 0.0028818 k( 118) = ( 0.6322369 0.0107449 -0.2284814), wk = 0.0028818 k( 119) = ( 0.6264875 0.0179162 -0.2137738), wk = 0.0028818 k( 120) = ( 0.6207381 0.0250876 -0.1990662), wk = 0.0028818 k( 121) = ( 0.6149886 0.0322589 -0.1843585), wk = 0.0028818 k( 122) = ( 0.6092392 0.0394302 -0.1696509), wk = 0.0028818 k( 123) = ( 0.6034898 0.0466016 -0.1549432), wk = 0.0028818 k( 124) = ( 0.5977403 0.0537729 -0.1402356), wk = 0.0028818 k( 125) = ( 0.5919909 0.0609442 -0.1255279), wk = 0.0028818 k( 126) = ( 0.5862415 0.0681156 -0.1108203), wk = 0.0028818 k( 127) = ( 0.5804920 0.0752869 -0.0961127), wk = 0.0028818 k( 128) = ( 0.5747426 0.0824582 -0.0814050), wk = 0.0028818 k( 129) = ( 0.5689932 0.0896295 -0.0666974), wk = 0.0028818 k( 130) = ( 0.5632437 0.0968009 -0.0519897), wk = 0.0028818 k( 131) = ( 0.5574943 0.1039722 -0.0372821), wk = 0.0028818 k( 132) = ( 0.5517449 0.1111436 -0.0225744), wk = 0.0028818 k( 133) = ( 0.5459955 0.1183149 -0.0078668), wk = 0.0028818 k( 134) = ( 0.5402460 0.1254862 0.0068409), wk = 0.0028818 k( 135) = ( 0.5344966 0.1326575 0.0215485), wk = 0.0028818 k( 136) = ( 0.5287472 0.1398289 0.0362561), wk = 0.0028818 k( 137) = ( 0.5229977 0.1470002 0.0509638), wk = 0.0028818 k( 138) = ( 0.5172483 0.1541715 0.0656714), wk = 0.0028818 k( 139) = ( 0.5114989 0.1613429 0.0803791), wk = 0.0028818 k( 140) = ( 0.5057494 0.1685142 0.0950867), wk = 0.0028818 k( 141) = ( 0.5000000 0.1756855 0.1097944), wk = 0.0028818 k( 142) = ( 0.5000000 0.1756855 0.1097944), wk = 0.0028818 k( 143) = ( 0.4843750 0.1701954 0.1063633), wk = 0.0028818 k( 144) = ( 0.4687500 0.1647052 0.1029322), wk = 0.0028818 k( 145) = ( 0.4531250 0.1592150 0.0995011), wk = 0.0028818 k( 146) = ( 0.4375000 0.1537248 0.0960701), wk = 0.0028818 k( 147) = ( 0.4218750 0.1482347 0.0926390), wk = 0.0028818 k( 148) = ( 0.4062500 0.1427445 0.0892079), wk = 0.0028818 k( 149) = ( 0.3906250 0.1372543 0.0857768), wk = 0.0028818 k( 150) = ( 0.3750000 0.1317642 0.0823458), wk = 0.0028818 k( 151) = ( 0.3593750 0.1262740 0.0789147), wk = 0.0028818 k( 152) = ( 0.3437500 0.1207838 0.0754836), wk = 0.0028818 k( 153) = ( 0.3281250 0.1152936 0.0720526), wk = 0.0028818 k( 154) = ( 0.3125000 0.1098035 0.0686215), wk = 0.0028818 k( 155) = ( 0.2968750 0.1043133 0.0651904), wk = 0.0028818 k( 156) = ( 0.2812500 0.0988231 0.0617593), wk = 0.0028818 k( 157) = ( 0.2656250 0.0933329 0.0583283), wk = 0.0028818 k( 158) = ( 0.2500000 0.0878428 0.0548972), wk = 0.0028818 k( 159) = ( 0.2343750 0.0823526 0.0514661), wk = 0.0028818 k( 160) = ( 0.2187500 0.0768624 0.0480350), wk = 0.0028818 k( 161) = ( 0.2031250 0.0713722 0.0446040), wk = 0.0028818 k( 162) = ( 0.1875000 0.0658821 0.0411729), wk = 0.0028818 k( 163) = ( 0.1718750 0.0603919 0.0377418), wk = 0.0028818 k( 164) = ( 0.1562500 0.0549017 0.0343107), wk = 0.0028818 k( 165) = ( 0.1406250 0.0494116 0.0308797), wk = 0.0028818 k( 166) = ( 0.1250000 0.0439214 0.0274486), wk = 0.0028818 k( 167) = ( 0.1093750 0.0384312 0.0240175), wk = 0.0028818 k( 168) = ( 0.0937500 0.0329410 0.0205864), wk = 0.0028818 k( 169) = ( 0.0781250 0.0274509 0.0171554), wk = 0.0028818 k( 170) = ( 0.0625000 0.0219607 0.0137243), wk = 0.0028818 k( 171) = ( 0.0468750 0.0164705 0.0102932), wk = 0.0028818 k( 172) = ( 0.0312500 0.0109803 0.0068621), wk = 0.0028818 k( 173) = ( 0.0156250 0.0054902 0.0034311), wk = 0.0028818 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 176) = ( 0.0056990 -0.0071085 -0.0145787), wk = 0.0028818 k( 177) = ( 0.0113980 -0.0142169 -0.0291574), wk = 0.0028818 k( 178) = ( 0.0170970 -0.0213253 -0.0437360), wk = 0.0028818 k( 179) = ( 0.0227961 -0.0284338 -0.0583147), wk = 0.0028818 k( 180) = ( 0.0284951 -0.0355423 -0.0728934), wk = 0.0028818 k( 181) = ( 0.0341941 -0.0426507 -0.0874721), wk = 0.0028818 k( 182) = ( 0.0398931 -0.0497591 -0.1020508), wk = 0.0028818 k( 183) = ( 0.0455921 -0.0568676 -0.1166294), wk = 0.0028818 k( 184) = ( 0.0512912 -0.0639761 -0.1312081), wk = 0.0028818 k( 185) = ( 0.0569902 -0.0710845 -0.1457868), wk = 0.0028818 k( 186) = ( 0.0626892 -0.0781929 -0.1603655), wk = 0.0028818 k( 187) = ( 0.0683882 -0.0853014 -0.1749442), wk = 0.0028818 k( 188) = ( 0.0740872 -0.0924099 -0.1895228), wk = 0.0028818 k( 189) = ( 0.0797863 -0.0995183 -0.2041015), wk = 0.0028818 k( 190) = ( 0.0854853 -0.1066267 -0.2186802), wk = 0.0028818 k( 191) = ( 0.0911843 -0.1137352 -0.2332589), wk = 0.0028818 k( 192) = ( 0.0968833 -0.1208437 -0.2478376), wk = 0.0028818 k( 193) = ( 0.1025823 -0.1279521 -0.2624162), wk = 0.0028818 k( 194) = ( 0.1082813 -0.1350605 -0.2769949), wk = 0.0028818 k( 195) = ( 0.1139803 -0.1421690 -0.2915736), wk = 0.0028818 k( 196) = ( 0.1196794 -0.1492775 -0.3061523), wk = 0.0028818 k( 197) = ( 0.1253784 -0.1563859 -0.3207310), wk = 0.0028818 k( 198) = ( 0.1310774 -0.1634943 -0.3353096), wk = 0.0028818 k( 199) = ( 0.1367764 -0.1706028 -0.3498883), wk = 0.0028818 k( 200) = ( 0.1424754 -0.1777113 -0.3644670), wk = 0.0028818 k( 201) = ( 0.1481745 -0.1848197 -0.3790457), wk = 0.0028818 k( 202) = ( 0.1538735 -0.1919282 -0.3936243), wk = 0.0028818 k( 203) = ( 0.1595725 -0.1990366 -0.4082030), wk = 0.0028818 k( 204) = ( 0.1652715 -0.2061451 -0.4227817), wk = 0.0028818 k( 205) = ( 0.1709705 -0.2132535 -0.4373604), wk = 0.0028818 k( 206) = ( 0.1766695 -0.2203620 -0.4519391), wk = 0.0028818 k( 207) = ( 0.1823686 -0.2274704 -0.4665178), wk = 0.0028818 k( 208) = ( 0.1880676 -0.2345789 -0.4810964), wk = 0.0028818 k( 209) = ( 0.1937666 -0.2416873 -0.4956751), wk = 0.0028818 k( 210) = ( 0.1994656 -0.2487958 -0.5102538), wk = 0.0028818 k( 211) = ( 0.2051646 -0.2559042 -0.5248325), wk = 0.0028818 k( 212) = ( 0.2108637 -0.2630127 -0.5394112), wk = 0.0028818 k( 213) = ( 0.2165627 -0.2701211 -0.5539898), wk = 0.0028818 k( 214) = ( 0.2222617 -0.2772296 -0.5685685), wk = 0.0028818 k( 215) = ( 0.2279607 -0.2843380 -0.5831472), wk = 0.0028818 k( 216) = ( 0.2336597 -0.2914465 -0.5977259), wk = 0.0028818 k( 217) = ( 0.2393587 -0.2985549 -0.6123046), wk = 0.0028818 k( 218) = ( 0.2450577 -0.3056634 -0.6268832), wk = 0.0028818 k( 219) = ( 0.2507568 -0.3127718 -0.6414619), wk = 0.0028818 k( 220) = ( 0.2564558 -0.3198803 -0.6560406), wk = 0.0028818 k( 221) = ( 0.2621548 -0.3269887 -0.6706193), wk = 0.0028818 k( 222) = ( 0.2678538 -0.3340972 -0.6851979), wk = 0.0028818 k( 223) = ( 0.2735528 -0.3412056 -0.6997766), wk = 0.0028818 k( 224) = ( 0.2792519 -0.3483141 -0.7143553), wk = 0.0028818 k( 225) = ( 0.2849509 -0.3554225 -0.7289340), wk = 0.0028818 k( 226) = ( 0.2906499 -0.3625310 -0.7435127), wk = 0.0028818 k( 227) = ( 0.2963489 -0.3696394 -0.7580913), wk = 0.0028818 k( 228) = ( 0.3020479 -0.3767479 -0.7726700), wk = 0.0028818 k( 229) = ( 0.3077470 -0.3838563 -0.7872487), wk = 0.0028818 k( 230) = ( 0.3134460 -0.3909648 -0.8018274), wk = 0.0028818 k( 231) = ( 0.3191450 -0.3980732 -0.8164061), wk = 0.0028818 k( 232) = ( 0.3248440 -0.4051817 -0.8309848), wk = 0.0028818 k( 233) = ( 0.3305430 -0.4122901 -0.8455634), wk = 0.0028818 k( 234) = ( 0.3362420 -0.4193986 -0.8601421), wk = 0.0028818 k( 235) = ( 0.3419411 -0.4265070 -0.8747208), wk = 0.0028818 k( 236) = ( 0.3476401 -0.4336155 -0.8892995), wk = 0.0028818 k( 237) = ( 0.6523599 -0.2579299 -0.7795051), wk = 0.0028818 k( 238) = ( 0.6467170 -0.2418701 -0.7795051), wk = 0.0028818 k( 239) = ( 0.6410740 -0.2258103 -0.7795051), wk = 0.0028818 k( 240) = ( 0.6354310 -0.2097504 -0.7795051), wk = 0.0028818 k( 241) = ( 0.6297881 -0.1936906 -0.7795051), wk = 0.0028818 k( 242) = ( 0.6241451 -0.1776308 -0.7795051), wk = 0.0028818 k( 243) = ( 0.6185022 -0.1615709 -0.7795051), wk = 0.0028818 k( 244) = ( 0.6128592 -0.1455111 -0.7795051), wk = 0.0028818 k( 245) = ( 0.6072163 -0.1294513 -0.7795051), wk = 0.0028818 k( 246) = ( 0.6015733 -0.1133914 -0.7795051), wk = 0.0028818 k( 247) = ( 0.5959303 -0.0973316 -0.7795051), wk = 0.0028818 k( 248) = ( 0.5902874 -0.0812718 -0.7795051), wk = 0.0028818 k( 249) = ( 0.5846444 -0.0652120 -0.7795051), wk = 0.0028818 k( 250) = ( 0.5790015 -0.0491521 -0.7795051), wk = 0.0028818 k( 251) = ( 0.5733585 -0.0330923 -0.7795051), wk = 0.0028818 k( 252) = ( 0.5677155 -0.0170324 -0.7795051), wk = 0.0028818 k( 253) = ( 0.5620726 -0.0009726 -0.7795051), wk = 0.0028818 k( 254) = ( 0.5564296 0.0150872 -0.7795051), wk = 0.0028818 k( 255) = ( 0.5507866 0.0311471 -0.7795051), wk = 0.0028818 k( 256) = ( 0.5451437 0.0472069 -0.7795051), wk = 0.0028818 k( 257) = ( 0.5395007 0.0632667 -0.7795051), wk = 0.0028818 k( 258) = ( 0.5338578 0.0793266 -0.7795051), wk = 0.0028818 k( 259) = ( 0.5282148 0.0953864 -0.7795051), wk = 0.0028818 k( 260) = ( 0.5225718 0.1114462 -0.7795051), wk = 0.0028818 k( 261) = ( 0.5169289 0.1275060 -0.7795051), wk = 0.0028818 k( 262) = ( 0.5112859 0.1435659 -0.7795051), wk = 0.0028818 k( 263) = ( 0.5056430 0.1596257 -0.7795051), wk = 0.0028818 k( 264) = ( 0.5000000 0.1756855 -0.7795051), wk = 0.0028818 k( 265) = ( 0.5000000 0.1756855 -0.7795051), wk = 0.0028818 k( 266) = ( 0.5126967 0.1801468 -0.7703556), wk = 0.0028818 k( 267) = ( 0.5253933 0.1846080 -0.7612060), wk = 0.0028818 k( 268) = ( 0.5380900 0.1890693 -0.7520565), wk = 0.0028818 k( 269) = ( 0.5507866 0.1935305 -0.7429070), wk = 0.0028818 k( 270) = ( 0.5634833 0.1979917 -0.7337574), wk = 0.0028818 k( 271) = ( 0.5761800 0.2024530 -0.7246079), wk = 0.0028818 k( 272) = ( 0.5888766 0.2069142 -0.7154584), wk = 0.0028818 k( 273) = ( 0.6015733 0.2113755 -0.7063089), wk = 0.0028818 k( 274) = ( 0.6142699 0.2158367 -0.6971593), wk = 0.0028818 k( 275) = ( 0.6269666 0.2202979 -0.6880098), wk = 0.0028818 k( 276) = ( 0.6396633 0.2247592 -0.6788603), wk = 0.0028818 k( 277) = ( 0.6523599 0.2292204 -0.6697107), wk = 0.0028818 k( 278) = ( 0.6523599 0.2292204 -0.6697107), wk = 0.0028818 k( 279) = ( 0.6490478 0.2280566 -0.6527650), wk = 0.0028818 k( 280) = ( 0.6457356 0.2268928 -0.6358192), wk = 0.0028818 k( 281) = ( 0.6424234 0.2257290 -0.6188735), wk = 0.0028818 k( 282) = ( 0.6391112 0.2245652 -0.6019277), wk = 0.0028818 k( 283) = ( 0.6357991 0.2234014 -0.5849819), wk = 0.0028818 k( 284) = ( 0.6324869 0.2222376 -0.5680362), wk = 0.0028818 k( 285) = ( 0.6291747 0.2210738 -0.5510904), wk = 0.0028818 k( 286) = ( 0.6258626 0.2199100 -0.5341446), wk = 0.0028818 k( 287) = ( 0.6225504 0.2187462 -0.5171989), wk = 0.0028818 k( 288) = ( 0.6192382 0.2175824 -0.5002531), wk = 0.0028818 k( 289) = ( 0.6159260 0.2164186 -0.4833073), wk = 0.0028818 k( 290) = ( 0.6126139 0.2152548 -0.4663616), wk = 0.0028818 k( 291) = ( 0.6093017 0.2140910 -0.4494158), wk = 0.0028818 k( 292) = ( 0.6059895 0.2129272 -0.4324701), wk = 0.0028818 k( 293) = ( 0.6026773 0.2117634 -0.4155243), wk = 0.0028818 k( 294) = ( 0.5993652 0.2105996 -0.3985785), wk = 0.0028818 k( 295) = ( 0.5960530 0.2094358 -0.3816328), wk = 0.0028818 k( 296) = ( 0.5927408 0.2082720 -0.3646870), wk = 0.0028818 k( 297) = ( 0.5894286 0.2071082 -0.3477412), wk = 0.0028818 k( 298) = ( 0.5861165 0.2059444 -0.3307955), wk = 0.0028818 k( 299) = ( 0.5828043 0.2047806 -0.3138497), wk = 0.0028818 k( 300) = ( 0.5794921 0.2036168 -0.2969040), wk = 0.0028818 k( 301) = ( 0.5761800 0.2024530 -0.2799582), wk = 0.0028818 k( 302) = ( 0.5728678 0.2012892 -0.2630124), wk = 0.0028818 k( 303) = ( 0.5695556 0.2001254 -0.2460667), wk = 0.0028818 k( 304) = ( 0.5662434 0.1989616 -0.2291209), wk = 0.0028818 k( 305) = ( 0.5629313 0.1977978 -0.2121751), wk = 0.0028818 k( 306) = ( 0.5596191 0.1966340 -0.1952294), wk = 0.0028818 k( 307) = ( 0.5563069 0.1954702 -0.1782836), wk = 0.0028818 k( 308) = ( 0.5529948 0.1943064 -0.1613379), wk = 0.0028818 k( 309) = ( 0.5496826 0.1931426 -0.1443921), wk = 0.0028818 k( 310) = ( 0.5463704 0.1919788 -0.1274463), wk = 0.0028818 k( 311) = ( 0.5430582 0.1908150 -0.1105006), wk = 0.0028818 k( 312) = ( 0.5397461 0.1896512 -0.0935548), wk = 0.0028818 k( 313) = ( 0.5364339 0.1884874 -0.0766090), wk = 0.0028818 k( 314) = ( 0.5331217 0.1873236 -0.0596633), wk = 0.0028818 k( 315) = ( 0.5298095 0.1861598 -0.0427175), wk = 0.0028818 k( 316) = ( 0.5264974 0.1849959 -0.0257717), wk = 0.0028818 k( 317) = ( 0.5231852 0.1838321 -0.0088260), wk = 0.0028818 k( 318) = ( 0.5198730 0.1826683 0.0081198), wk = 0.0028818 k( 319) = ( 0.5165609 0.1815045 0.0250656), wk = 0.0028818 k( 320) = ( 0.5132487 0.1803407 0.0420113), wk = 0.0028818 k( 321) = ( 0.5099365 0.1791769 0.0589571), wk = 0.0028818 k( 322) = ( 0.5066243 0.1780131 0.0759028), wk = 0.0028818 k( 323) = ( 0.5033122 0.1768493 0.0928486), wk = 0.0028818 k( 324) = ( 0.5000000 0.1756855 0.1097944), wk = 0.0028818 k( 325) = ( 0.5000000 -0.6236558 -0.3897526), wk = 0.0028818 k( 326) = ( 0.5138509 -0.6156700 -0.3847619), wk = 0.0028818 k( 327) = ( 0.5277018 -0.6076844 -0.3797713), wk = 0.0028818 k( 328) = ( 0.5415527 -0.5996986 -0.3747806), wk = 0.0028818 k( 329) = ( 0.5554036 -0.5917129 -0.3697899), wk = 0.0028818 k( 330) = ( 0.5692545 -0.5837272 -0.3647993), wk = 0.0028818 k( 331) = ( 0.5831054 -0.5757415 -0.3598086), wk = 0.0028818 k( 332) = ( 0.5969563 -0.5677558 -0.3548180), wk = 0.0028818 k( 333) = ( 0.6108072 -0.5597701 -0.3498273), wk = 0.0028818 k( 334) = ( 0.6246581 -0.5517844 -0.3448367), wk = 0.0028818 k( 335) = ( 0.6385090 -0.5437987 -0.3398460), wk = 0.0028818 k( 336) = ( 0.6523599 -0.5358130 -0.3348554), wk = 0.0028818 k( 337) = ( 0.6662108 -0.5278273 -0.3298647), wk = 0.0028818 k( 338) = ( 0.6800617 -0.5198416 -0.3248741), wk = 0.0028818 k( 339) = ( 0.6939126 -0.5118559 -0.3198834), wk = 0.0028818 k( 340) = ( 0.7077635 -0.5038702 -0.3148928), wk = 0.0028818 k( 341) = ( 0.7216144 -0.4958845 -0.3099021), wk = 0.0028818 k( 342) = ( 0.7354654 -0.4878988 -0.3049115), wk = 0.0028818 k( 343) = ( 0.7493163 -0.4799131 -0.2999208), wk = 0.0028818 k( 344) = ( 0.7631672 -0.4719273 -0.2949301), wk = 0.0028818 k( 345) = ( 0.7770181 -0.4639416 -0.2899395), wk = 0.0028818 k( 346) = ( 0.7908690 -0.4559559 -0.2849488), wk = 0.0028818 k( 347) = ( 0.8047199 -0.4479702 -0.2799582), wk = 0.0028818 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 2) = ( 0.0098039 -0.0000000 0.0000000), wk = 0.0028818 k( 3) = ( 0.0196078 -0.0000000 0.0000000), wk = 0.0028818 k( 4) = ( 0.0294118 -0.0000000 0.0000000), wk = 0.0028818 k( 5) = ( 0.0392157 0.0000000 0.0000000), wk = 0.0028818 k( 6) = ( 0.0490196 -0.0000000 0.0000000), wk = 0.0028818 k( 7) = ( 0.0588235 0.0000000 0.0000000), wk = 0.0028818 k( 8) = ( 0.0686275 0.0000000 0.0000000), wk = 0.0028818 k( 9) = ( 0.0784314 0.0000000 0.0000000), wk = 0.0028818 k( 10) = ( 0.0882353 0.0000000 0.0000000), wk = 0.0028818 k( 11) = ( 0.0980392 -0.0000000 0.0000000), wk = 0.0028818 k( 12) = ( 0.1078431 -0.0000000 0.0000000), wk = 0.0028818 k( 13) = ( 0.1176471 0.0000000 0.0000000), wk = 0.0028818 k( 14) = ( 0.1274510 -0.0000000 0.0000000), wk = 0.0028818 k( 15) = ( 0.1372549 0.0000000 0.0000000), wk = 0.0028818 k( 16) = ( 0.1470588 0.0000000 0.0000000), wk = 0.0028818 k( 17) = ( 0.1568627 0.0000000 0.0000000), wk = 0.0028818 k( 18) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0028818 k( 19) = ( 0.1764706 -0.0000000 -0.0000000), wk = 0.0028818 k( 20) = ( 0.1862745 0.0000000 0.0000000), wk = 0.0028818 k( 21) = ( 0.1960784 -0.0000000 0.0000000), wk = 0.0028818 k( 22) = ( 0.2058823 -0.0000000 0.0000000), wk = 0.0028818 k( 23) = ( 0.2156863 -0.0000000 0.0000000), wk = 0.0028818 k( 24) = ( 0.2254902 0.0000000 0.0000000), wk = 0.0028818 k( 25) = ( 0.2352941 0.0000000 0.0000000), wk = 0.0028818 k( 26) = ( 0.2450980 -0.0000000 0.0000000), wk = 0.0028818 k( 27) = ( 0.2549020 -0.0000000 0.0000000), wk = 0.0028818 k( 28) = ( 0.2647059 -0.0000000 0.0000000), wk = 0.0028818 k( 29) = ( 0.2745098 0.0000000 0.0000000), wk = 0.0028818 k( 30) = ( 0.2843137 0.0000000 0.0000000), wk = 0.0028818 k( 31) = ( 0.2941177 0.0000000 0.0000000), wk = 0.0028818 k( 32) = ( 0.3039216 -0.0000000 0.0000000), wk = 0.0028818 k( 33) = ( 0.3137255 0.0000000 0.0000000), wk = 0.0028818 k( 34) = ( 0.3235294 0.0000000 0.0000000), wk = 0.0028818 k( 35) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0028818 k( 36) = ( 0.3431373 0.0000000 0.0000000), wk = 0.0028818 k( 37) = ( 0.3529412 -0.0000000 -0.0000000), wk = 0.0028818 k( 38) = ( 0.3627451 0.0000000 0.0000000), wk = 0.0028818 k( 39) = ( 0.3725490 0.0000000 0.0000000), wk = 0.0028818 k( 40) = ( 0.3823529 0.0000000 0.0000000), wk = 0.0028818 k( 41) = ( 0.3921569 -0.0000000 0.0000000), wk = 0.0028818 k( 42) = ( 0.4019608 -0.0000000 0.0000000), wk = 0.0028818 k( 43) = ( 0.4117647 0.0000000 0.0000000), wk = 0.0028818 k( 44) = ( 0.4215686 -0.0000000 0.0000000), wk = 0.0028818 k( 45) = ( 0.4313726 -0.0000000 -0.0000000), wk = 0.0028818 k( 46) = ( 0.4411765 0.0000000 0.0000000), wk = 0.0028818 k( 47) = ( 0.4509804 0.0000000 0.0000000), wk = 0.0028818 k( 48) = ( 0.4607843 -0.0000000 0.0000000), wk = 0.0028818 k( 49) = ( 0.4705882 0.0000000 0.0000000), wk = 0.0028818 k( 50) = ( 0.4803922 -0.0000000 0.0000000), wk = 0.0028818 k( 51) = ( 0.4901961 -0.0000000 0.0000000), wk = 0.0028818 k( 52) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028818 k( 53) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028818 k( 54) = ( 0.5000000 0.0057435 -0.0057435), wk = 0.0028818 k( 55) = ( 0.5000000 0.0114871 -0.0114871), wk = 0.0028818 k( 56) = ( 0.5000000 0.0172306 -0.0172306), wk = 0.0028818 k( 57) = ( 0.5000000 0.0229741 -0.0229741), wk = 0.0028818 k( 58) = ( 0.5000000 0.0287177 -0.0287177), wk = 0.0028818 k( 59) = ( 0.5000000 0.0344612 -0.0344612), wk = 0.0028818 k( 60) = ( 0.5000000 0.0402047 -0.0402047), wk = 0.0028818 k( 61) = ( 0.5000000 0.0459483 -0.0459483), wk = 0.0028818 k( 62) = ( 0.5000000 0.0516918 -0.0516918), wk = 0.0028818 k( 63) = ( 0.5000000 0.0574353 -0.0574353), wk = 0.0028818 k( 64) = ( 0.5000000 0.0631789 -0.0631789), wk = 0.0028818 k( 65) = ( 0.5000000 0.0689224 -0.0689224), wk = 0.0028818 k( 66) = ( 0.5000000 0.0746659 -0.0746659), wk = 0.0028818 k( 67) = ( 0.5000000 0.0804095 -0.0804095), wk = 0.0028818 k( 68) = ( 0.5000000 0.0861530 -0.0861530), wk = 0.0028818 k( 69) = ( 0.5000000 0.0918965 -0.0918965), wk = 0.0028818 k( 70) = ( 0.5000000 0.0976401 -0.0976401), wk = 0.0028818 k( 71) = ( 0.5000000 0.1033836 -0.1033836), wk = 0.0028818 k( 72) = ( 0.5000000 0.1091271 -0.1091271), wk = 0.0028818 k( 73) = ( 0.5000000 0.1148707 -0.1148707), wk = 0.0028818 k( 74) = ( 0.5000000 0.1206142 -0.1206142), wk = 0.0028818 k( 75) = ( 0.5000000 0.1263577 -0.1263577), wk = 0.0028818 k( 76) = ( 0.5000000 0.1321013 -0.1321013), wk = 0.0028818 k( 77) = ( 0.5000000 0.1378448 -0.1378448), wk = 0.0028818 k( 78) = ( 0.5000000 0.1435883 -0.1435883), wk = 0.0028818 k( 79) = ( 0.5000000 0.1493319 -0.1493319), wk = 0.0028818 k( 80) = ( 0.5000000 0.1550754 -0.1550754), wk = 0.0028818 k( 81) = ( 0.5000000 0.1608189 -0.1608189), wk = 0.0028818 k( 82) = ( 0.5000000 0.1665625 -0.1665625), wk = 0.0028818 k( 83) = ( 0.5000000 0.1723060 -0.1723060), wk = 0.0028818 k( 84) = ( 0.5000000 0.1780495 -0.1780495), wk = 0.0028818 k( 85) = ( 0.5000000 0.1837931 -0.1837931), wk = 0.0028818 k( 86) = ( 0.5000000 0.1895366 -0.1895366), wk = 0.0028818 k( 87) = ( 0.5000000 0.1952801 -0.1952801), wk = 0.0028818 k( 88) = ( 0.8047199 0.5000000 0.1952801), wk = 0.0028818 k( 89) = ( 0.7989704 0.5000000 0.2010296), wk = 0.0028818 k( 90) = ( 0.7932210 0.5000000 0.2067790), wk = 0.0028818 k( 91) = ( 0.7874716 0.5000000 0.2125284), wk = 0.0028818 k( 92) = ( 0.7817221 0.5000000 0.2182779), wk = 0.0028818 k( 93) = ( 0.7759727 0.5000000 0.2240273), wk = 0.0028818 k( 94) = ( 0.7702233 0.5000000 0.2297767), wk = 0.0028818 k( 95) = ( 0.7644738 0.5000000 0.2355262), wk = 0.0028818 k( 96) = ( 0.7587244 0.5000000 0.2412756), wk = 0.0028818 k( 97) = ( 0.7529750 0.5000000 0.2470250), wk = 0.0028818 k( 98) = ( 0.7472256 0.5000000 0.2527744), wk = 0.0028818 k( 99) = ( 0.7414761 0.5000000 0.2585239), wk = 0.0028818 k( 100) = ( 0.7357267 0.5000000 0.2642733), wk = 0.0028818 k( 101) = ( 0.7299773 0.5000000 0.2700227), wk = 0.0028818 k( 102) = ( 0.7242278 0.5000000 0.2757722), wk = 0.0028818 k( 103) = ( 0.7184784 0.5000000 0.2815216), wk = 0.0028818 k( 104) = ( 0.7127290 0.5000000 0.2872710), wk = 0.0028818 k( 105) = ( 0.7069795 0.5000000 0.2930205), wk = 0.0028818 k( 106) = ( 0.7012301 0.5000000 0.2987699), wk = 0.0028818 k( 107) = ( 0.6954807 0.5000000 0.3045193), wk = 0.0028818 k( 108) = ( 0.6897312 0.5000000 0.3102688), wk = 0.0028818 k( 109) = ( 0.6839818 0.5000000 0.3160182), wk = 0.0028818 k( 110) = ( 0.6782324 0.5000000 0.3217676), wk = 0.0028818 k( 111) = ( 0.6724829 0.5000000 0.3275171), wk = 0.0028818 k( 112) = ( 0.6667335 0.5000000 0.3332665), wk = 0.0028818 k( 113) = ( 0.6609841 0.5000000 0.3390159), wk = 0.0028818 k( 114) = ( 0.6552347 0.5000000 0.3447654), wk = 0.0028818 k( 115) = ( 0.6494852 0.5000000 0.3505148), wk = 0.0028818 k( 116) = ( 0.6437358 0.5000000 0.3562642), wk = 0.0028818 k( 117) = ( 0.6379864 0.5000000 0.3620137), wk = 0.0028818 k( 118) = ( 0.6322369 0.5000000 0.3677631), wk = 0.0028818 k( 119) = ( 0.6264875 0.5000000 0.3735125), wk = 0.0028818 k( 120) = ( 0.6207381 0.5000000 0.3792619), wk = 0.0028818 k( 121) = ( 0.6149886 0.5000000 0.3850114), wk = 0.0028818 k( 122) = ( 0.6092392 0.5000000 0.3907608), wk = 0.0028818 k( 123) = ( 0.6034898 0.5000000 0.3965102), wk = 0.0028818 k( 124) = ( 0.5977403 0.5000000 0.4022597), wk = 0.0028818 k( 125) = ( 0.5919909 0.5000000 0.4080091), wk = 0.0028818 k( 126) = ( 0.5862415 0.5000000 0.4137585), wk = 0.0028818 k( 127) = ( 0.5804920 0.5000000 0.4195080), wk = 0.0028818 k( 128) = ( 0.5747426 0.5000000 0.4252574), wk = 0.0028818 k( 129) = ( 0.5689932 0.5000000 0.4310068), wk = 0.0028818 k( 130) = ( 0.5632437 0.5000000 0.4367563), wk = 0.0028818 k( 131) = ( 0.5574943 0.5000000 0.4425057), wk = 0.0028818 k( 132) = ( 0.5517449 0.5000000 0.4482551), wk = 0.0028818 k( 133) = ( 0.5459955 0.5000000 0.4540046), wk = 0.0028818 k( 134) = ( 0.5402460 0.5000000 0.4597540), wk = 0.0028818 k( 135) = ( 0.5344966 0.5000000 0.4655034), wk = 0.0028818 k( 136) = ( 0.5287472 0.5000000 0.4712528), wk = 0.0028818 k( 137) = ( 0.5229977 0.5000000 0.4770023), wk = 0.0028818 k( 138) = ( 0.5172483 0.5000000 0.4827517), wk = 0.0028818 k( 139) = ( 0.5114989 0.5000000 0.4885011), wk = 0.0028818 k( 140) = ( 0.5057494 0.5000000 0.4942506), wk = 0.0028818 k( 141) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 k( 142) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 k( 143) = ( 0.4843750 0.4843750 0.4843750), wk = 0.0028818 k( 144) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0028818 k( 145) = ( 0.4531250 0.4531250 0.4531250), wk = 0.0028818 k( 146) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0028818 k( 147) = ( 0.4218750 0.4218750 0.4218750), wk = 0.0028818 k( 148) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0028818 k( 149) = ( 0.3906250 0.3906250 0.3906250), wk = 0.0028818 k( 150) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0028818 k( 151) = ( 0.3593750 0.3593750 0.3593750), wk = 0.0028818 k( 152) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0028818 k( 153) = ( 0.3281250 0.3281250 0.3281250), wk = 0.0028818 k( 154) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0028818 k( 155) = ( 0.2968750 0.2968750 0.2968750), wk = 0.0028818 k( 156) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0028818 k( 157) = ( 0.2656250 0.2656250 0.2656250), wk = 0.0028818 k( 158) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028818 k( 159) = ( 0.2343750 0.2343750 0.2343750), wk = 0.0028818 k( 160) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0028818 k( 161) = ( 0.2031250 0.2031250 0.2031250), wk = 0.0028818 k( 162) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0028818 k( 163) = ( 0.1718750 0.1718750 0.1718750), wk = 0.0028818 k( 164) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0028818 k( 165) = ( 0.1406250 0.1406250 0.1406250), wk = 0.0028818 k( 166) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0028818 k( 167) = ( 0.1093750 0.1093750 0.1093750), wk = 0.0028818 k( 168) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0028818 k( 169) = ( 0.0781250 0.0781250 0.0781250), wk = 0.0028818 k( 170) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0028818 k( 171) = ( 0.0468750 0.0468750 0.0468750), wk = 0.0028818 k( 172) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0028818 k( 173) = ( 0.0156250 0.0156250 0.0156250), wk = 0.0028818 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 176) = ( 0.0056990 -0.0000000 -0.0056990), wk = 0.0028818 k( 177) = ( 0.0113980 -0.0000000 -0.0113980), wk = 0.0028818 k( 178) = ( 0.0170970 0.0000000 -0.0170970), wk = 0.0028818 k( 179) = ( 0.0227961 -0.0000000 -0.0227961), wk = 0.0028818 k( 180) = ( 0.0284951 0.0000000 -0.0284951), wk = 0.0028818 k( 181) = ( 0.0341941 0.0000000 -0.0341941), wk = 0.0028818 k( 182) = ( 0.0398931 -0.0000000 -0.0398931), wk = 0.0028818 k( 183) = ( 0.0455921 -0.0000000 -0.0455921), wk = 0.0028818 k( 184) = ( 0.0512912 0.0000000 -0.0512912), wk = 0.0028818 k( 185) = ( 0.0569902 0.0000000 -0.0569902), wk = 0.0028818 k( 186) = ( 0.0626892 0.0000000 -0.0626892), wk = 0.0028818 k( 187) = ( 0.0683882 0.0000000 -0.0683882), wk = 0.0028818 k( 188) = ( 0.0740872 -0.0000000 -0.0740872), wk = 0.0028818 k( 189) = ( 0.0797863 -0.0000000 -0.0797862), wk = 0.0028818 k( 190) = ( 0.0854853 -0.0000000 -0.0854853), wk = 0.0028818 k( 191) = ( 0.0911843 -0.0000000 -0.0911843), wk = 0.0028818 k( 192) = ( 0.0968833 0.0000000 -0.0968833), wk = 0.0028818 k( 193) = ( 0.1025823 0.0000000 -0.1025823), wk = 0.0028818 k( 194) = ( 0.1082813 0.0000000 -0.1082813), wk = 0.0028818 k( 195) = ( 0.1139803 -0.0000000 -0.1139804), wk = 0.0028818 k( 196) = ( 0.1196794 -0.0000000 -0.1196794), wk = 0.0028818 k( 197) = ( 0.1253784 -0.0000000 -0.1253784), wk = 0.0028818 k( 198) = ( 0.1310774 -0.0000000 -0.1310774), wk = 0.0028818 k( 199) = ( 0.1367764 0.0000000 -0.1367764), wk = 0.0028818 k( 200) = ( 0.1424754 -0.0000000 -0.1424754), wk = 0.0028818 k( 201) = ( 0.1481745 -0.0000000 -0.1481745), wk = 0.0028818 k( 202) = ( 0.1538735 -0.0000000 -0.1538735), wk = 0.0028818 k( 203) = ( 0.1595725 -0.0000000 -0.1595725), wk = 0.0028818 k( 204) = ( 0.1652715 -0.0000000 -0.1652715), wk = 0.0028818 k( 205) = ( 0.1709705 -0.0000000 -0.1709705), wk = 0.0028818 k( 206) = ( 0.1766695 0.0000000 -0.1766695), wk = 0.0028818 k( 207) = ( 0.1823686 -0.0000000 -0.1823686), wk = 0.0028818 k( 208) = ( 0.1880676 -0.0000000 -0.1880676), wk = 0.0028818 k( 209) = ( 0.1937666 0.0000000 -0.1937666), wk = 0.0028818 k( 210) = ( 0.1994656 0.0000000 -0.1994656), wk = 0.0028818 k( 211) = ( 0.2051646 0.0000000 -0.2051646), wk = 0.0028818 k( 212) = ( 0.2108637 0.0000000 -0.2108637), wk = 0.0028818 k( 213) = ( 0.2165627 -0.0000000 -0.2165627), wk = 0.0028818 k( 214) = ( 0.2222617 -0.0000000 -0.2222617), wk = 0.0028818 k( 215) = ( 0.2279607 -0.0000000 -0.2279607), wk = 0.0028818 k( 216) = ( 0.2336597 0.0000000 -0.2336597), wk = 0.0028818 k( 217) = ( 0.2393587 -0.0000000 -0.2393587), wk = 0.0028818 k( 218) = ( 0.2450577 -0.0000000 -0.2450577), wk = 0.0028818 k( 219) = ( 0.2507568 -0.0000000 -0.2507568), wk = 0.0028818 k( 220) = ( 0.2564558 -0.0000000 -0.2564558), wk = 0.0028818 k( 221) = ( 0.2621548 0.0000000 -0.2621548), wk = 0.0028818 k( 222) = ( 0.2678538 0.0000000 -0.2678538), wk = 0.0028818 k( 223) = ( 0.2735528 0.0000000 -0.2735528), wk = 0.0028818 k( 224) = ( 0.2792519 0.0000000 -0.2792519), wk = 0.0028818 k( 225) = ( 0.2849509 -0.0000000 -0.2849509), wk = 0.0028818 k( 226) = ( 0.2906499 -0.0000000 -0.2906499), wk = 0.0028818 k( 227) = ( 0.2963489 -0.0000000 -0.2963489), wk = 0.0028818 k( 228) = ( 0.3020479 0.0000000 -0.3020479), wk = 0.0028818 k( 229) = ( 0.3077470 -0.0000000 -0.3077470), wk = 0.0028818 k( 230) = ( 0.3134460 -0.0000000 -0.3134460), wk = 0.0028818 k( 231) = ( 0.3191450 -0.0000000 -0.3191450), wk = 0.0028818 k( 232) = ( 0.3248440 -0.0000000 -0.3248440), wk = 0.0028818 k( 233) = ( 0.3305430 -0.0000000 -0.3305430), wk = 0.0028818 k( 234) = ( 0.3362420 0.0000000 -0.3362420), wk = 0.0028818 k( 235) = ( 0.3419411 -0.0000000 -0.3419410), wk = 0.0028818 k( 236) = ( 0.3476401 -0.0000000 -0.3476401), wk = 0.0028818 k( 237) = ( 0.6523599 0.3476401 0.0000000), wk = 0.0028818 k( 238) = ( 0.6467170 0.3532830 0.0000000), wk = 0.0028818 k( 239) = ( 0.6410740 0.3589260 0.0000000), wk = 0.0028818 k( 240) = ( 0.6354310 0.3645689 0.0000000), wk = 0.0028818 k( 241) = ( 0.6297881 0.3702119 0.0000000), wk = 0.0028818 k( 242) = ( 0.6241451 0.3758549 0.0000000), wk = 0.0028818 k( 243) = ( 0.6185022 0.3814978 0.0000000), wk = 0.0028818 k( 244) = ( 0.6128592 0.3871408 0.0000000), wk = 0.0028818 k( 245) = ( 0.6072163 0.3927837 0.0000000), wk = 0.0028818 k( 246) = ( 0.6015733 0.3984267 -0.0000000), wk = 0.0028818 k( 247) = ( 0.5959303 0.4040697 0.0000000), wk = 0.0028818 k( 248) = ( 0.5902874 0.4097126 0.0000000), wk = 0.0028818 k( 249) = ( 0.5846444 0.4153556 0.0000000), wk = 0.0028818 k( 250) = ( 0.5790015 0.4209985 -0.0000000), wk = 0.0028818 k( 251) = ( 0.5733585 0.4266415 0.0000000), wk = 0.0028818 k( 252) = ( 0.5677155 0.4322845 0.0000000), wk = 0.0028818 k( 253) = ( 0.5620726 0.4379274 0.0000000), wk = 0.0028818 k( 254) = ( 0.5564296 0.4435704 0.0000000), wk = 0.0028818 k( 255) = ( 0.5507866 0.4492134 0.0000000), wk = 0.0028818 k( 256) = ( 0.5451437 0.4548563 0.0000000), wk = 0.0028818 k( 257) = ( 0.5395007 0.4604993 0.0000000), wk = 0.0028818 k( 258) = ( 0.5338578 0.4661422 -0.0000000), wk = 0.0028818 k( 259) = ( 0.5282148 0.4717852 0.0000000), wk = 0.0028818 k( 260) = ( 0.5225718 0.4774282 0.0000000), wk = 0.0028818 k( 261) = ( 0.5169289 0.4830711 -0.0000000), wk = 0.0028818 k( 262) = ( 0.5112859 0.4887141 0.0000000), wk = 0.0028818 k( 263) = ( 0.5056430 0.4943570 0.0000000), wk = 0.0028818 k( 264) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028818 k( 265) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028818 k( 266) = ( 0.5126967 0.5126967 0.0162734), wk = 0.0028818 k( 267) = ( 0.5253933 0.5253933 0.0325467), wk = 0.0028818 k( 268) = ( 0.5380900 0.5380900 0.0488200), wk = 0.0028818 k( 269) = ( 0.5507866 0.5507866 0.0650934), wk = 0.0028818 k( 270) = ( 0.5634833 0.5634833 0.0813667), wk = 0.0028818 k( 271) = ( 0.5761800 0.5761800 0.0976401), wk = 0.0028818 k( 272) = ( 0.5888766 0.5888766 0.1139134), wk = 0.0028818 k( 273) = ( 0.6015733 0.6015733 0.1301868), wk = 0.0028818 k( 274) = ( 0.6142699 0.6142699 0.1464601), wk = 0.0028818 k( 275) = ( 0.6269666 0.6269666 0.1627334), wk = 0.0028818 k( 276) = ( 0.6396633 0.6396633 0.1790068), wk = 0.0028818 k( 277) = ( 0.6523599 0.6523599 0.1952801), wk = 0.0028818 k( 278) = ( 0.6523599 0.6523599 0.1952801), wk = 0.0028818 k( 279) = ( 0.6490478 0.6490478 0.2019045), wk = 0.0028818 k( 280) = ( 0.6457356 0.6457356 0.2085288), wk = 0.0028818 k( 281) = ( 0.6424234 0.6424234 0.2151532), wk = 0.0028818 k( 282) = ( 0.6391112 0.6391112 0.2217775), wk = 0.0028818 k( 283) = ( 0.6357991 0.6357991 0.2284019), wk = 0.0028818 k( 284) = ( 0.6324869 0.6324869 0.2350262), wk = 0.0028818 k( 285) = ( 0.6291747 0.6291747 0.2416506), wk = 0.0028818 k( 286) = ( 0.6258626 0.6258626 0.2482749), wk = 0.0028818 k( 287) = ( 0.6225504 0.6225504 0.2548992), wk = 0.0028818 k( 288) = ( 0.6192382 0.6192382 0.2615236), wk = 0.0028818 k( 289) = ( 0.6159260 0.6159260 0.2681479), wk = 0.0028818 k( 290) = ( 0.6126139 0.6126139 0.2747723), wk = 0.0028818 k( 291) = ( 0.6093017 0.6093017 0.2813966), wk = 0.0028818 k( 292) = ( 0.6059895 0.6059895 0.2880210), wk = 0.0028818 k( 293) = ( 0.6026773 0.6026773 0.2946453), wk = 0.0028818 k( 294) = ( 0.5993652 0.5993652 0.3012697), wk = 0.0028818 k( 295) = ( 0.5960530 0.5960530 0.3078940), wk = 0.0028818 k( 296) = ( 0.5927408 0.5927408 0.3145184), wk = 0.0028818 k( 297) = ( 0.5894286 0.5894286 0.3211427), wk = 0.0028818 k( 298) = ( 0.5861165 0.5861165 0.3277670), wk = 0.0028818 k( 299) = ( 0.5828043 0.5828043 0.3343914), wk = 0.0028818 k( 300) = ( 0.5794921 0.5794921 0.3410157), wk = 0.0028818 k( 301) = ( 0.5761800 0.5761800 0.3476401), wk = 0.0028818 k( 302) = ( 0.5728678 0.5728678 0.3542644), wk = 0.0028818 k( 303) = ( 0.5695556 0.5695556 0.3608888), wk = 0.0028818 k( 304) = ( 0.5662434 0.5662434 0.3675131), wk = 0.0028818 k( 305) = ( 0.5629313 0.5629313 0.3741374), wk = 0.0028818 k( 306) = ( 0.5596191 0.5596191 0.3807618), wk = 0.0028818 k( 307) = ( 0.5563069 0.5563069 0.3873861), wk = 0.0028818 k( 308) = ( 0.5529948 0.5529948 0.3940105), wk = 0.0028818 k( 309) = ( 0.5496826 0.5496826 0.4006348), wk = 0.0028818 k( 310) = ( 0.5463704 0.5463704 0.4072592), wk = 0.0028818 k( 311) = ( 0.5430582 0.5430582 0.4138835), wk = 0.0028818 k( 312) = ( 0.5397461 0.5397461 0.4205079), wk = 0.0028818 k( 313) = ( 0.5364339 0.5364339 0.4271322), wk = 0.0028818 k( 314) = ( 0.5331217 0.5331217 0.4337566), wk = 0.0028818 k( 315) = ( 0.5298095 0.5298095 0.4403809), wk = 0.0028818 k( 316) = ( 0.5264974 0.5264974 0.4470052), wk = 0.0028818 k( 317) = ( 0.5231852 0.5231852 0.4536296), wk = 0.0028818 k( 318) = ( 0.5198730 0.5198730 0.4602539), wk = 0.0028818 k( 319) = ( 0.5165609 0.5165609 0.4668783), wk = 0.0028818 k( 320) = ( 0.5132487 0.5132487 0.4735026), wk = 0.0028818 k( 321) = ( 0.5099365 0.5099365 0.4801270), wk = 0.0028818 k( 322) = ( 0.5066243 0.5066243 0.4867513), wk = 0.0028818 k( 323) = ( 0.5033122 0.5033122 0.4933757), wk = 0.0028818 k( 324) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 k( 325) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028818 k( 326) = ( 0.5138509 0.0158018 0.0158018), wk = 0.0028818 k( 327) = ( 0.5277018 0.0316036 0.0316036), wk = 0.0028818 k( 328) = ( 0.5415527 0.0474055 0.0474055), wk = 0.0028818 k( 329) = ( 0.5554036 0.0632073 0.0632073), wk = 0.0028818 k( 330) = ( 0.5692545 0.0790091 0.0790091), wk = 0.0028818 k( 331) = ( 0.5831054 0.0948109 0.0948109), wk = 0.0028818 k( 332) = ( 0.5969563 0.1106128 0.1106128), wk = 0.0028818 k( 333) = ( 0.6108072 0.1264146 0.1264146), wk = 0.0028818 k( 334) = ( 0.6246581 0.1422164 0.1422164), wk = 0.0028818 k( 335) = ( 0.6385090 0.1580182 0.1580182), wk = 0.0028818 k( 336) = ( 0.6523599 0.1738200 0.1738200), wk = 0.0028818 k( 337) = ( 0.6662108 0.1896219 0.1896219), wk = 0.0028818 k( 338) = ( 0.6800617 0.2054237 0.2054237), wk = 0.0028818 k( 339) = ( 0.6939126 0.2212255 0.2212255), wk = 0.0028818 k( 340) = ( 0.7077635 0.2370273 0.2370273), wk = 0.0028818 k( 341) = ( 0.7216144 0.2528291 0.2528291), wk = 0.0028818 k( 342) = ( 0.7354654 0.2686310 0.2686310), wk = 0.0028818 k( 343) = ( 0.7493163 0.2844328 0.2844328), wk = 0.0028818 k( 344) = ( 0.7631672 0.3002346 0.3002346), wk = 0.0028818 k( 345) = ( 0.7770181 0.3160364 0.3160364), wk = 0.0028818 k( 346) = ( 0.7908690 0.3318383 0.3318383), wk = 0.0028818 k( 347) = ( 0.8047199 0.3476401 0.3476401), wk = 0.0028818 Dense grid: 38479 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 28867 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 202, 32) NL pseudopotentials 0.09 Mb ( 101, 56) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1070) G-vector shells 0.01 Mb ( 873) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 202, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.05 Mb ( 56, 2, 32) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./NaN3.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.8 secs Computing kpt #: 6 total cpu time spent up to now is 3.0 secs Computing kpt #: 7 total cpu time spent up to now is 3.3 secs Computing kpt #: 8 total cpu time spent up to now is 3.5 secs Computing kpt #: 9 total cpu time spent up to now is 3.8 secs Computing kpt #: 10 total cpu time spent up to now is 4.0 secs Computing kpt #: 11 total cpu time spent up to now is 4.2 secs Computing kpt #: 12 total cpu time spent up to now is 4.5 secs Computing kpt #: 13 total cpu time spent up to now is 4.7 secs Computing kpt #: 14 total cpu time spent up to now is 4.9 secs Computing kpt #: 15 total cpu time spent up to now is 5.2 secs Computing kpt #: 16 total cpu time spent up to now is 5.4 secs Computing kpt #: 17 total cpu time spent up to now is 5.6 secs Computing kpt #: 18 total cpu time spent up to now is 5.9 secs Computing kpt #: 19 total cpu time spent up to now is 6.1 secs Computing kpt #: 20 total cpu time spent up to now is 6.3 secs Computing kpt #: 21 total cpu time spent up to now is 6.6 secs Computing kpt #: 22 total cpu time spent up to now is 6.8 secs Computing kpt #: 23 total cpu time spent up to now is 7.0 secs Computing kpt #: 24 total cpu time spent up to now is 7.3 secs Computing kpt #: 25 total cpu time spent up to now is 7.5 secs Computing kpt #: 26 total cpu time spent up to now is 7.7 secs Computing kpt #: 27 total cpu time spent up to now is 8.0 secs Computing kpt #: 28 total cpu time spent up to now is 8.2 secs Computing kpt #: 29 total cpu time spent up to now is 8.4 secs Computing kpt #: 30 total cpu time spent up to now is 8.7 secs Computing kpt #: 31 total cpu time spent up to now is 8.9 secs Computing kpt #: 32 total cpu time spent up to now is 9.2 secs Computing kpt #: 33 total cpu time spent up to now is 9.4 secs Computing kpt #: 34 total cpu time spent up to now is 9.7 secs Computing kpt #: 35 total cpu time spent up to now is 9.9 secs Computing kpt #: 36 total cpu time spent up to now is 10.2 secs Computing kpt #: 37 total cpu time spent up to now is 10.4 secs Computing kpt #: 38 total cpu time spent up to now is 10.7 secs Computing kpt #: 39 total cpu time spent up to now is 10.9 secs Computing kpt #: 40 total cpu time spent up to now is 11.2 secs Computing kpt #: 41 total cpu time spent up to now is 11.5 secs Computing kpt #: 42 total cpu time spent up to now is 11.7 secs Computing kpt #: 43 total cpu time spent up to now is 12.0 secs Computing kpt #: 44 total cpu time spent up to now is 12.2 secs Computing kpt #: 45 total cpu time spent up to now is 12.5 secs Computing kpt #: 46 total cpu time spent up to now is 12.7 secs Computing kpt #: 47 total cpu time spent up to now is 13.0 secs Computing kpt #: 48 total cpu time spent up to now is 13.2 secs Computing kpt #: 49 total cpu time spent up to now is 13.5 secs Computing kpt #: 50 total cpu time spent up to now is 13.7 secs Computing kpt #: 51 total cpu time spent up to now is 13.9 secs Computing kpt #: 52 total cpu time spent up to now is 14.2 secs Computing kpt #: 53 total cpu time spent up to now is 14.4 secs Computing kpt #: 54 total cpu time spent up to now is 14.6 secs Computing kpt #: 55 total cpu time spent up to now is 14.9 secs Computing kpt #: 56 total cpu time spent up to now is 15.1 secs Computing kpt #: 57 total cpu time spent up to now is 15.3 secs Computing kpt #: 58 total cpu time spent up to now is 15.6 secs Computing kpt #: 59 total cpu time spent up to now is 15.8 secs Computing kpt #: 60 total cpu time spent up to now is 16.0 secs Computing kpt #: 61 total cpu time spent up to now is 16.2 secs Computing kpt #: 62 total cpu time spent up to now is 16.5 secs Computing kpt #: 63 total cpu time spent up to now is 16.7 secs Computing kpt #: 64 total cpu time spent up to now is 17.0 secs Computing kpt #: 65 total cpu time spent up to now is 17.2 secs Computing kpt #: 66 total cpu time spent up to now is 17.4 secs Computing kpt #: 67 total cpu time spent up to now is 17.7 secs Computing kpt #: 68 total cpu time spent up to now is 17.9 secs Computing kpt #: 69 total cpu time spent up to now is 18.1 secs Computing kpt #: 70 total cpu time spent up to now is 18.4 secs Computing kpt #: 71 total cpu time spent up to now is 18.6 secs Computing kpt #: 72 total cpu time spent up to now is 18.9 secs Computing kpt #: 73 total cpu time spent up to now is 19.1 secs Computing kpt #: 74 total cpu time spent up to now is 19.4 secs Computing kpt #: 75 total cpu time spent up to now is 19.6 secs Computing kpt #: 76 total cpu time spent up to now is 19.9 secs Computing kpt #: 77 total cpu time spent up to now is 20.1 secs Computing kpt #: 78 total cpu time spent up to now is 20.3 secs Computing kpt #: 79 total cpu time spent up to now is 20.6 secs Computing kpt #: 80 total cpu time spent up to now is 20.9 secs Computing kpt #: 81 total cpu time spent up to now is 21.1 secs Computing kpt #: 82 total cpu time spent up to now is 21.4 secs Computing kpt #: 83 total cpu time spent up to now is 21.6 secs Computing kpt #: 84 total cpu time spent up to now is 21.9 secs Computing kpt #: 85 total cpu time spent up to now is 22.1 secs Computing kpt #: 86 total cpu time spent up to now is 22.4 secs Computing kpt #: 87 total cpu time spent up to now is 22.6 secs Computing kpt #: 88 total cpu time spent up to now is 22.9 secs Computing kpt #: 89 total cpu time spent up to now is 23.2 secs Computing kpt #: 90 total cpu time spent up to now is 23.4 secs Computing kpt #: 91 total cpu time spent up to now is 23.7 secs Computing kpt #: 92 total cpu time spent up to now is 23.9 secs Computing kpt #: 93 total cpu time spent up to now is 24.2 secs Computing kpt #: 94 total cpu time spent up to now is 24.4 secs Computing kpt #: 95 total cpu time spent up to now is 24.7 secs Computing kpt #: 96 total cpu time spent up to now is 24.9 secs Computing kpt #: 97 total cpu time spent up to now is 25.2 secs Computing kpt #: 98 total cpu time spent up to now is 25.4 secs Computing kpt #: 99 total cpu time spent up to now is 25.7 secs Computing kpt #: 100 total cpu time spent up to now is 26.0 secs Computing kpt #: 101 total cpu time spent up to now is 26.2 secs Computing kpt #: 102 total cpu time spent up to now is 26.5 secs Computing kpt #: 103 total cpu time spent up to now is 26.7 secs Computing kpt #: 104 total cpu time spent up to now is 27.0 secs Computing kpt #: 105 total cpu time spent up to now is 27.2 secs Computing kpt #: 106 total cpu time spent up to now is 27.5 secs Computing kpt #: 107 total cpu time spent up to now is 27.7 secs Computing kpt #: 108 total cpu time spent up to now is 27.9 secs Computing kpt #: 109 total cpu time spent up to now is 28.1 secs Computing kpt #: 110 total cpu time spent up to now is 28.4 secs Computing kpt #: 111 total cpu time spent up to now is 28.6 secs Computing kpt #: 112 total cpu time spent up to now is 28.8 secs Computing kpt #: 113 total cpu time spent up to now is 29.0 secs Computing kpt #: 114 total cpu time spent up to now is 29.2 secs Computing kpt #: 115 total cpu time spent up to now is 29.4 secs Computing kpt #: 116 total cpu time spent up to now is 29.7 secs Computing kpt #: 117 total cpu time spent up to now is 29.9 secs Computing kpt #: 118 total cpu time spent up to now is 30.1 secs Computing kpt #: 119 total cpu time spent up to now is 30.3 secs Computing kpt #: 120 total cpu time spent up to now is 30.5 secs Computing kpt #: 121 total cpu time spent up to now is 30.7 secs Computing kpt #: 122 total cpu time spent up to now is 31.0 secs Computing kpt #: 123 total cpu time spent up to now is 31.2 secs Computing kpt #: 124 total cpu time spent up to now is 31.4 secs Computing kpt #: 125 total cpu time spent up to now is 31.6 secs Computing kpt #: 126 total cpu time spent up to now is 31.8 secs Computing kpt #: 127 total cpu time spent up to now is 32.0 secs Computing kpt #: 128 total cpu time spent up to now is 32.2 secs Computing kpt #: 129 total cpu time spent up to now is 32.4 secs Computing kpt #: 130 total cpu time spent up to now is 32.6 secs Computing kpt #: 131 total cpu time spent up to now is 32.8 secs Computing kpt #: 132 total cpu time spent up to now is 33.0 secs Computing kpt #: 133 total cpu time spent up to now is 33.2 secs Computing kpt #: 134 total cpu time spent up to now is 33.4 secs Computing kpt #: 135 total cpu time spent up to now is 33.6 secs Computing kpt #: 136 total cpu time spent up to now is 33.8 secs Computing kpt #: 137 total cpu time spent up to now is 34.0 secs Computing kpt #: 138 total cpu time spent up to now is 34.2 secs Computing kpt #: 139 total cpu time spent up to now is 34.4 secs Computing kpt #: 140 total cpu time spent up to now is 34.6 secs Computing kpt #: 141 total cpu time spent up to now is 34.8 secs Computing kpt #: 142 total cpu time spent up to now is 34.9 secs Computing kpt #: 143 total cpu time spent up to now is 35.1 secs Computing kpt #: 144 total cpu time spent up to now is 35.3 secs Computing kpt #: 145 total cpu time spent up to now is 35.5 secs Computing kpt #: 146 total cpu time spent up to now is 35.7 secs Computing kpt #: 147 total cpu time spent up to now is 35.9 secs Computing kpt #: 148 total cpu time spent up to now is 36.1 secs Computing kpt #: 149 total cpu time spent up to now is 36.3 secs Computing kpt #: 150 total cpu time spent up to now is 36.6 secs Computing kpt #: 151 total cpu time spent up to now is 36.8 secs Computing kpt #: 152 total cpu time spent up to now is 37.0 secs Computing kpt #: 153 total cpu time spent up to now is 37.2 secs Computing kpt #: 154 total cpu time spent up to now is 37.4 secs Computing kpt #: 155 total cpu time spent up to now is 37.6 secs Computing kpt #: 156 total cpu time spent up to now is 37.8 secs Computing kpt #: 157 total cpu time spent up to now is 38.0 secs Computing kpt #: 158 total cpu time spent up to now is 38.2 secs Computing kpt #: 159 total cpu time spent up to now is 38.5 secs Computing kpt #: 160 total cpu time spent up to now is 38.7 secs Computing kpt #: 161 total cpu time spent up to now is 38.9 secs Computing kpt #: 162 total cpu time spent up to now is 39.1 secs Computing kpt #: 163 total cpu time spent up to now is 39.3 secs Computing kpt #: 164 total cpu time spent up to now is 39.5 secs Computing kpt #: 165 total cpu time spent up to now is 39.8 secs Computing kpt #: 166 total cpu time spent up to now is 40.0 secs Computing kpt #: 167 total cpu time spent up to now is 40.2 secs Computing kpt #: 168 total cpu time spent up to now is 40.4 secs Computing kpt #: 169 total cpu time spent up to now is 40.7 secs Computing kpt #: 170 total cpu time spent up to now is 40.9 secs Computing kpt #: 171 total cpu time spent up to now is 41.1 secs Computing kpt #: 172 total cpu time spent up to now is 41.4 secs Computing kpt #: 173 total cpu time spent up to now is 41.6 secs Computing kpt #: 174 total cpu time spent up to now is 41.8 secs Computing kpt #: 175 total cpu time spent up to now is 42.1 secs Computing kpt #: 176 total cpu time spent up to now is 42.3 secs Computing kpt #: 177 total cpu time spent up to now is 42.5 secs Computing kpt #: 178 total cpu time spent up to now is 42.8 secs Computing kpt #: 179 total cpu time spent up to now is 43.0 secs Computing kpt #: 180 total cpu time spent up to now is 43.2 secs Computing kpt #: 181 total cpu time spent up to now is 43.5 secs Computing kpt #: 182 total cpu time spent up to now is 43.7 secs Computing kpt #: 183 total cpu time spent up to now is 43.9 secs Computing kpt #: 184 total cpu time spent up to now is 44.2 secs Computing kpt #: 185 total cpu time spent up to now is 44.4 secs Computing kpt #: 186 total cpu time spent up to now is 44.6 secs Computing kpt #: 187 total cpu time spent up to now is 44.9 secs Computing kpt #: 188 total cpu time spent up to now is 45.1 secs Computing kpt #: 189 total cpu time spent up to now is 45.3 secs Computing kpt #: 190 total cpu time spent up to now is 45.6 secs Computing kpt #: 191 total cpu time spent up to now is 45.8 secs Computing kpt #: 192 total cpu time spent up to now is 46.0 secs Computing kpt #: 193 total cpu time spent up to now is 46.3 secs Computing kpt #: 194 total cpu time spent up to now is 46.5 secs Computing kpt #: 195 total cpu time spent up to now is 46.8 secs Computing kpt #: 196 total cpu time spent up to now is 47.0 secs Computing kpt #: 197 total cpu time spent up to now is 47.2 secs Computing kpt #: 198 total cpu time spent up to now is 47.5 secs Computing kpt #: 199 total cpu time spent up to now is 47.7 secs Computing kpt #: 200 total cpu time spent up to now is 48.0 secs Computing kpt #: 201 total cpu time spent up to now is 48.2 secs Computing kpt #: 202 total cpu time spent up to now is 48.5 secs Computing kpt #: 203 total cpu time spent up to now is 48.8 secs Computing kpt #: 204 total cpu time spent up to now is 49.1 secs Computing kpt #: 205 total cpu time spent up to now is 49.4 secs Computing kpt #: 206 total cpu time spent up to now is 49.7 secs Computing kpt #: 207 total cpu time spent up to now is 50.1 secs Computing kpt #: 208 total cpu time spent up to now is 50.4 secs Computing kpt #: 209 total cpu time spent up to now is 50.7 secs Computing kpt #: 210 total cpu time spent up to now is 51.0 secs Computing kpt #: 211 total cpu time spent up to now is 51.3 secs Computing kpt #: 212 total cpu time spent up to now is 51.5 secs Computing kpt #: 213 total cpu time spent up to now is 51.8 secs Computing kpt #: 214 total cpu time spent up to now is 52.1 secs Computing kpt #: 215 total cpu time spent up to now is 52.3 secs Computing kpt #: 216 total cpu time spent up to now is 52.6 secs Computing kpt #: 217 total cpu time spent up to now is 52.8 secs Computing kpt #: 218 total cpu time spent up to now is 53.1 secs Computing kpt #: 219 total cpu time spent up to now is 53.3 secs Computing kpt #: 220 total cpu time spent up to now is 53.6 secs Computing kpt #: 221 total cpu time spent up to now is 53.8 secs Computing kpt #: 222 total cpu time spent up to now is 54.1 secs Computing kpt #: 223 total cpu time spent up to now is 54.3 secs Computing kpt #: 224 total cpu time spent up to now is 54.6 secs Computing kpt #: 225 total cpu time spent up to now is 54.8 secs Computing kpt #: 226 total cpu time spent up to now is 55.1 secs Computing kpt #: 227 total cpu time spent up to now is 55.3 secs Computing kpt #: 228 total cpu time spent up to now is 55.6 secs Computing kpt #: 229 total cpu time spent up to now is 55.8 secs Computing kpt #: 230 total cpu time spent up to now is 56.1 secs Computing kpt #: 231 total cpu time spent up to now is 56.3 secs Computing kpt #: 232 total cpu time spent up to now is 56.6 secs Computing kpt #: 233 total cpu time spent up to now is 56.8 secs Computing kpt #: 234 total cpu time spent up to now is 57.1 secs Computing kpt #: 235 total cpu time spent up to now is 57.3 secs Computing kpt #: 236 total cpu time spent up to now is 57.6 secs Computing kpt #: 237 total cpu time spent up to now is 57.8 secs Computing kpt #: 238 total cpu time spent up to now is 58.1 secs Computing kpt #: 239 total cpu time spent up to now is 58.4 secs Computing kpt #: 240 total cpu time spent up to now is 58.6 secs Computing kpt #: 241 total cpu time spent up to now is 58.9 secs Computing kpt #: 242 total cpu time spent up to now is 59.1 secs Computing kpt #: 243 total cpu time spent up to now is 59.4 secs Computing kpt #: 244 total cpu time spent up to now is 59.7 secs Computing kpt #: 245 total cpu time spent up to now is 59.9 secs Computing kpt #: 246 total cpu time spent up to now is 60.2 secs Computing kpt #: 247 total cpu time spent up to now is 60.4 secs Computing kpt #: 248 total cpu time spent up to now is 60.7 secs Computing kpt #: 249 total cpu time spent up to now is 61.0 secs Computing kpt #: 250 total cpu time spent up to now is 61.3 secs Computing kpt #: 251 total cpu time spent up to now is 61.5 secs Computing kpt #: 252 total cpu time spent up to now is 61.8 secs Computing kpt #: 253 total cpu time spent up to now is 62.1 secs Computing kpt #: 254 total cpu time spent up to now is 62.3 secs Computing kpt #: 255 total cpu time spent up to now is 62.6 secs Computing kpt #: 256 total cpu time spent up to now is 62.9 secs Computing kpt #: 257 total cpu time spent up to now is 63.1 secs Computing kpt #: 258 total cpu time spent up to now is 63.4 secs Computing kpt #: 259 total cpu time spent up to now is 63.7 secs Computing kpt #: 260 total cpu time spent up to now is 63.9 secs Computing kpt #: 261 total cpu time spent up to now is 64.2 secs Computing kpt #: 262 total cpu time spent up to now is 64.5 secs Computing kpt #: 263 total cpu time spent up to now is 64.8 secs Computing kpt #: 264 total cpu time spent up to now is 65.1 secs Computing kpt #: 265 total cpu time spent up to now is 65.4 secs Computing kpt #: 266 total cpu time spent up to now is 65.8 secs Computing kpt #: 267 total cpu time spent up to now is 66.0 secs Computing kpt #: 268 total cpu time spent up to now is 66.3 secs Computing kpt #: 269 total cpu time spent up to now is 66.6 secs Computing kpt #: 270 total cpu time spent up to now is 66.8 secs Computing kpt #: 271 total cpu time spent up to now is 67.1 secs Computing kpt #: 272 total cpu time spent up to now is 67.3 secs Computing kpt #: 273 total cpu time spent up to now is 67.6 secs Computing kpt #: 274 total cpu time spent up to now is 67.9 secs Computing kpt #: 275 total cpu time spent up to now is 68.1 secs Computing kpt #: 276 total cpu time spent up to now is 68.4 secs Computing kpt #: 277 total cpu time spent up to now is 68.7 secs Computing kpt #: 278 total cpu time spent up to now is 68.9 secs Computing kpt #: 279 total cpu time spent up to now is 69.2 secs Computing kpt #: 280 total cpu time spent up to now is 69.4 secs Computing kpt #: 281 total cpu time spent up to now is 69.7 secs Computing kpt #: 282 total cpu time spent up to now is 70.0 secs Computing kpt #: 283 total cpu time spent up to now is 70.2 secs Computing kpt #: 284 total cpu time spent up to now is 70.5 secs Computing kpt #: 285 total cpu time spent up to now is 70.8 secs Computing kpt #: 286 total cpu time spent up to now is 71.0 secs Computing kpt #: 287 total cpu time spent up to now is 71.3 secs Computing kpt #: 288 total cpu time spent up to now is 71.6 secs Computing kpt #: 289 total cpu time spent up to now is 71.8 secs Computing kpt #: 290 total cpu time spent up to now is 72.1 secs Computing kpt #: 291 total cpu time spent up to now is 72.3 secs Computing kpt #: 292 total cpu time spent up to now is 72.5 secs Computing kpt #: 293 total cpu time spent up to now is 72.8 secs Computing kpt #: 294 total cpu time spent up to now is 73.0 secs Computing kpt #: 295 total cpu time spent up to now is 73.2 secs Computing kpt #: 296 total cpu time spent up to now is 73.4 secs Computing kpt #: 297 total cpu time spent up to now is 73.6 secs Computing kpt #: 298 total cpu time spent up to now is 73.9 secs Computing kpt #: 299 total cpu time spent up to now is 74.1 secs Computing kpt #: 300 total cpu time spent up to now is 74.3 secs Computing kpt #: 301 total cpu time spent up to now is 74.5 secs Computing kpt #: 302 total cpu time spent up to now is 74.7 secs Computing kpt #: 303 total cpu time spent up to now is 74.9 secs Computing kpt #: 304 total cpu time spent up to now is 75.1 secs Computing kpt #: 305 total cpu time spent up to now is 75.4 secs Computing kpt #: 306 total cpu time spent up to now is 75.6 secs Computing kpt #: 307 total cpu time spent up to now is 75.8 secs Computing kpt #: 308 total cpu time spent up to now is 76.0 secs Computing kpt #: 309 total cpu time spent up to now is 76.2 secs Computing kpt #: 310 total cpu time spent up to now is 76.4 secs Computing kpt #: 311 total cpu time spent up to now is 76.6 secs Computing kpt #: 312 total cpu time spent up to now is 76.8 secs Computing kpt #: 313 total cpu time spent up to now is 77.0 secs Computing kpt #: 314 total cpu time spent up to now is 77.2 secs Computing kpt #: 315 total cpu time spent up to now is 77.4 secs Computing kpt #: 316 total cpu time spent up to now is 77.6 secs Computing kpt #: 317 total cpu time spent up to now is 77.8 secs Computing kpt #: 318 total cpu time spent up to now is 78.0 secs Computing kpt #: 319 total cpu time spent up to now is 78.2 secs Computing kpt #: 320 total cpu time spent up to now is 78.4 secs Computing kpt #: 321 total cpu time spent up to now is 78.6 secs Computing kpt #: 322 total cpu time spent up to now is 78.7 secs Computing kpt #: 323 total cpu time spent up to now is 78.9 secs Computing kpt #: 324 total cpu time spent up to now is 79.1 secs Computing kpt #: 325 total cpu time spent up to now is 79.4 secs Computing kpt #: 326 total cpu time spent up to now is 79.6 secs Computing kpt #: 327 total cpu time spent up to now is 79.8 secs Computing kpt #: 328 total cpu time spent up to now is 80.1 secs Computing kpt #: 329 total cpu time spent up to now is 80.3 secs Computing kpt #: 330 total cpu time spent up to now is 80.6 secs Computing kpt #: 331 total cpu time spent up to now is 80.8 secs Computing kpt #: 332 total cpu time spent up to now is 81.1 secs Computing kpt #: 333 total cpu time spent up to now is 81.3 secs Computing kpt #: 334 total cpu time spent up to now is 81.6 secs Computing kpt #: 335 total cpu time spent up to now is 81.8 secs Computing kpt #: 336 total cpu time spent up to now is 82.1 secs Computing kpt #: 337 total cpu time spent up to now is 82.3 secs Computing kpt #: 338 total cpu time spent up to now is 82.6 secs Computing kpt #: 339 total cpu time spent up to now is 82.8 secs Computing kpt #: 340 total cpu time spent up to now is 83.1 secs Computing kpt #: 341 total cpu time spent up to now is 83.4 secs Computing kpt #: 342 total cpu time spent up to now is 83.6 secs Computing kpt #: 343 total cpu time spent up to now is 83.9 secs Computing kpt #: 344 total cpu time spent up to now is 84.1 secs Computing kpt #: 345 total cpu time spent up to now is 84.4 secs Computing kpt #: 346 total cpu time spent up to now is 84.7 secs Computing kpt #: 347 total cpu time spent up to now is 84.9 secs ethr = 4.17E-08, avg # of iterations = 14.8 total cpu time spent up to now is 84.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3631 PWs) bands (ev): -47.9100 -47.9100 -21.1049 -21.1049 -19.9590 -19.9590 -19.7915 -19.7915 -19.7580 -19.7580 -16.7365 -16.7365 -4.8649 -4.8649 -4.7134 -4.7134 -4.7007 -4.7007 -2.5363 -2.5363 1.6755 1.6755 1.6881 1.6881 6.5939 6.5939 8.2411 8.2411 8.2587 8.2587 10.8796 10.8796 k = 0.0098-0.0122-0.0076 ( 3620 PWs) bands (ev): -47.9099 -47.9099 -21.1048 -21.1048 -19.9589 -19.9589 -19.7915 -19.7915 -19.7579 -19.7579 -16.7365 -16.7365 -4.8655 -4.8655 -4.7132 -4.7132 -4.7006 -4.7006 -2.5364 -2.5364 1.6749 1.6749 1.6875 1.6875 6.5951 6.5951 8.2405 8.2405 8.2582 8.2582 10.8804 10.8804 k = 0.0196-0.0245-0.0153 ( 3615 PWs) bands (ev): -47.9099 -47.9099 -21.1046 -21.1046 -19.9589 -19.9589 -19.7914 -19.7914 -19.7580 -19.7580 -16.7364 -16.7364 -4.8674 -4.8674 -4.7127 -4.7127 -4.7001 -4.7001 -2.5365 -2.5365 1.6730 1.6730 1.6859 1.6859 6.5987 6.5987 8.2387 8.2387 8.2566 8.2566 10.8830 10.8830 k = 0.0294-0.0367-0.0229 ( 3619 PWs) bands (ev): -47.9099 -47.9099 -21.1043 -21.1043 -19.9589 -19.9589 -19.7914 -19.7914 -19.7581 -19.7581 -16.7363 -16.7363 -4.8705 -4.8705 -4.7124 -4.7124 -4.6990 -4.6990 -2.5368 -2.5368 1.6694 1.6694 1.6836 1.6836 6.6047 6.6047 8.2355 8.2355 8.2544 8.2544 10.8874 10.8874 k = 0.0392-0.0489-0.0306 ( 3621 PWs) bands (ev): -47.9099 -47.9099 -21.1039 -21.1039 -19.9589 -19.9589 -19.7914 -19.7914 -19.7583 -19.7583 -16.7362 -16.7362 -4.8749 -4.8749 -4.7123 -4.7123 -4.6969 -4.6969 -2.5372 -2.5372 1.6639 1.6639 1.6810 1.6810 6.6129 6.6129 8.2306 8.2306 8.2519 8.2519 10.8938 10.8938 k = 0.0490-0.0611-0.0382 ( 3623 PWs) bands (ev): -47.9099 -47.9099 -21.1033 -21.1033 -19.9589 -19.9589 -19.7914 -19.7914 -19.7584 -19.7584 -16.7360 -16.7360 -4.8806 -4.8806 -4.7128 -4.7128 -4.6937 -4.6937 -2.5377 -2.5377 1.6562 1.6562 1.6782 1.6782 6.6233 6.6233 8.2241 8.2241 8.2493 8.2493 10.9021 10.9021 k = 0.0588-0.0734-0.0459 ( 3625 PWs) bands (ev): -47.9099 -47.9099 -21.1027 -21.1027 -19.9589 -19.9589 -19.7914 -19.7914 -19.7587 -19.7587 -16.7358 -16.7358 -4.8875 -4.8875 -4.7139 -4.7139 -4.6892 -4.6892 -2.5383 -2.5383 1.6465 1.6465 1.6753 1.6753 6.6355 6.6355 8.2162 8.2162 8.2467 8.2467 10.9125 10.9125 k = 0.0686-0.0856-0.0535 ( 3623 PWs) bands (ev): -47.9099 -47.9099 -21.1019 -21.1019 -19.9589 -19.9589 -19.7913 -19.7913 -19.7589 -19.7589 -16.7355 -16.7355 -4.8956 -4.8956 -4.7155 -4.7155 -4.6836 -4.6836 -2.5390 -2.5390 1.6349 1.6349 1.6721 1.6721 6.6493 6.6493 8.2074 8.2074 8.2441 8.2441 10.9250 10.9250 k = 0.0784-0.0978-0.0611 ( 3626 PWs) bands (ev): -47.9098 -47.9098 -21.1010 -21.1010 -19.9588 -19.9588 -19.7913 -19.7913 -19.7592 -19.7592 -16.7352 -16.7352 -4.9049 -4.9049 -4.7175 -4.7175 -4.6769 -4.6769 -2.5398 -2.5398 1.6216 1.6216 1.6686 1.6686 6.6645 6.6645 8.1982 8.1982 8.2414 8.2414 10.9398 10.9398 k = 0.0882-0.1101-0.0688 ( 3635 PWs) bands (ev): -47.9098 -47.9098 -21.1000 -21.1000 -19.9588 -19.9588 -19.7913 -19.7913 -19.7596 -19.7596 -16.7348 -16.7348 -4.9153 -4.9153 -4.7199 -4.7199 -4.6692 -4.6692 -2.5408 -2.5408 1.6066 1.6066 1.6648 1.6648 6.6806 6.6806 8.1890 8.1890 8.2385 8.2385 10.9567 10.9567 k = 0.0980-0.1223-0.0764 ( 3635 PWs) bands (ev): -47.9098 -47.9098 -21.0989 -21.0989 -19.9588 -19.9588 -19.7912 -19.7912 -19.7599 -19.7599 -16.7345 -16.7345 -4.9269 -4.9269 -4.7226 -4.7226 -4.6606 -4.6606 -2.5419 -2.5419 1.5901 1.5901 1.6607 1.6607 6.6973 6.6973 8.1806 8.1806 8.2354 8.2354 10.9757 10.9757 k = 0.1078-0.1345-0.0841 ( 3631 PWs) bands (ev): -47.9097 -47.9097 -21.0977 -21.0977 -19.9588 -19.9588 -19.7911 -19.7911 -19.7603 -19.7603 -16.7341 -16.7341 -4.9395 -4.9395 -4.7256 -4.7256 -4.6510 -4.6510 -2.5431 -2.5431 1.5721 1.5721 1.6563 1.6563 6.7141 6.7141 8.1733 8.1733 8.2321 8.2321 10.9967 10.9967 k = 0.1176-0.1467-0.0917 ( 3628 PWs) bands (ev): -47.9097 -47.9097 -21.0964 -21.0964 -19.9587 -19.9587 -19.7911 -19.7911 -19.7607 -19.7607 -16.7336 -16.7336 -4.9531 -4.9531 -4.7288 -4.7288 -4.6406 -4.6406 -2.5444 -2.5444 1.5528 1.5528 1.6515 1.6515 6.7304 6.7304 8.1680 8.1680 8.2286 8.2286 11.0198 11.0198 k = 0.1275-0.1590-0.0993 ( 3628 PWs) bands (ev): -47.9097 -47.9097 -21.0950 -21.0950 -19.9587 -19.9587 -19.7910 -19.7910 -19.7611 -19.7611 -16.7331 -16.7331 -4.9676 -4.9676 -4.7323 -4.7323 -4.6293 -4.6293 -2.5459 -2.5459 1.5323 1.5323 1.6464 1.6464 6.7459 6.7459 8.1651 8.1651 8.2250 8.2250 11.0446 11.0446 k = 0.1373-0.1712-0.1070 ( 3628 PWs) bands (ev): -47.9096 -47.9096 -21.0936 -21.0936 -19.9587 -19.9587 -19.7909 -19.7909 -19.7615 -19.7615 -16.7326 -16.7326 -4.9830 -4.9830 -4.7360 -4.7360 -4.6171 -4.6171 -2.5475 -2.5475 1.5107 1.5107 1.6411 1.6411 6.7598 6.7598 8.1654 8.1654 8.2212 8.2212 11.0712 11.0712 k = 0.1471-0.1834-0.1146 ( 3630 PWs) bands (ev): -47.9096 -47.9096 -21.0920 -21.0920 -19.9586 -19.9586 -19.7908 -19.7908 -19.7620 -19.7620 -16.7321 -16.7321 -4.9991 -4.9991 -4.7399 -4.7399 -4.6043 -4.6043 -2.5493 -2.5493 1.4880 1.4880 1.6355 1.6355 6.7716 6.7716 8.1693 8.1693 8.2173 8.2173 11.0994 11.0994 k = 0.1569-0.1957-0.1223 ( 3628 PWs) bands (ev): -47.9095 -47.9095 -21.0904 -21.0904 -19.9586 -19.9586 -19.7907 -19.7907 -19.7625 -19.7625 -16.7316 -16.7316 -5.0160 -5.0160 -4.7441 -4.7441 -4.5906 -4.5906 -2.5512 -2.5512 1.4645 1.4645 1.6296 1.6296 6.7809 6.7809 8.1774 8.1774 8.2135 8.2135 11.1291 11.1291 k = 0.1667-0.2079-0.1299 ( 3630 PWs) bands (ev): -47.9095 -47.9095 -21.0887 -21.0887 -19.9586 -19.9586 -19.7906 -19.7906 -19.7630 -19.7630 -16.7310 -16.7310 -5.0335 -5.0335 -4.7484 -4.7484 -4.5763 -4.5763 -2.5533 -2.5533 1.4402 1.4402 1.6235 1.6235 6.7872 6.7872 8.1894 8.1894 8.2104 8.2104 11.1600 11.1600 k = 0.1765-0.2201-0.1376 ( 3622 PWs) bands (ev): -47.9094 -47.9094 -21.0870 -21.0870 -19.9585 -19.9585 -19.7905 -19.7905 -19.7635 -19.7635 -16.7304 -16.7304 -5.0516 -5.0516 -4.7528 -4.7528 -4.5613 -4.5613 -2.5555 -2.5555 1.4153 1.4153 1.6172 1.6172 6.7901 6.7901 8.1990 8.1990 8.2147 8.2147 11.1920 11.1920 k = 0.1863-0.2323-0.1452 ( 3617 PWs) bands (ev): -47.9093 -47.9093 -21.0851 -21.0851 -19.9585 -19.9585 -19.7904 -19.7904 -19.7640 -19.7640 -16.7298 -16.7298 -5.0702 -5.0702 -4.7574 -4.7574 -4.5458 -4.5458 -2.5580 -2.5580 1.3898 1.3898 1.6108 1.6108 6.7895 6.7895 8.1973 8.1973 8.2356 8.2356 11.2250 11.2250 k = 0.1961-0.2446-0.1528 ( 3619 PWs) bands (ev): -47.9093 -47.9093 -21.0833 -21.0833 -19.9585 -19.9585 -19.7903 -19.7903 -19.7645 -19.7645 -16.7292 -16.7292 -5.0892 -5.0892 -4.7621 -4.7621 -4.5297 -4.5297 -2.5605 -2.5605 1.3639 1.3639 1.6042 1.6042 6.7852 6.7852 8.1932 8.1932 8.2642 8.2642 11.2587 11.2587 k = 0.2059-0.2568-0.1605 ( 3616 PWs) bands (ev): -47.9092 -47.9092 -21.0814 -21.0814 -19.9585 -19.9585 -19.7902 -19.7902 -19.7651 -19.7651 -16.7285 -16.7285 -5.1085 -5.1085 -4.7669 -4.7669 -4.5130 -4.5130 -2.5633 -2.5633 1.3376 1.3376 1.5974 1.5974 6.7773 6.7773 8.1886 8.1886 8.2985 8.2985 11.2929 11.2929 k = 0.2157-0.2690-0.1681 ( 3616 PWs) bands (ev): -47.9091 -47.9091 -21.0795 -21.0795 -19.9585 -19.9585 -19.7901 -19.7901 -19.7656 -19.7656 -16.7278 -16.7278 -5.1281 -5.1281 -4.7718 -4.7718 -4.4959 -4.4959 -2.5662 -2.5662 1.3112 1.3112 1.5906 1.5906 6.7659 6.7659 8.1839 8.1839 8.3381 8.3381 11.3275 11.3275 k = 0.2255-0.2813-0.1758 ( 3612 PWs) bands (ev): -47.9091 -47.9091 -21.0775 -21.0775 -19.9585 -19.9585 -19.7900 -19.7900 -19.7661 -19.7661 -16.7272 -16.7272 -5.1478 -5.1478 -4.7767 -4.7767 -4.4784 -4.4784 -2.5693 -2.5693 1.2847 1.2847 1.5837 1.5837 6.7513 6.7513 8.1791 8.1791 8.3825 8.3825 11.3621 11.3621 k = 0.2353-0.2935-0.1834 ( 3616 PWs) bands (ev): -47.9090 -47.9090 -21.0755 -21.0755 -19.9585 -19.9585 -19.7899 -19.7899 -19.7667 -19.7667 -16.7265 -16.7265 -5.1677 -5.1677 -4.7817 -4.7817 -4.4606 -4.4606 -2.5726 -2.5726 1.2581 1.2581 1.5767 1.5767 6.7338 6.7338 8.1742 8.1742 8.4314 8.4314 11.3965 11.3965 k = 0.2451-0.3057-0.1911 ( 3614 PWs) bands (ev): -47.9090 -47.9090 -21.0735 -21.0735 -19.9585 -19.9585 -19.7898 -19.7898 -19.7672 -19.7672 -16.7258 -16.7258 -5.1875 -5.1875 -4.7867 -4.7867 -4.4425 -4.4425 -2.5761 -2.5761 1.2317 1.2317 1.5698 1.5698 6.7136 6.7136 8.1693 8.1693 8.4842 8.4842 11.4304 11.4304 k = 0.2549-0.3179-0.1987 ( 3608 PWs) bands (ev): -47.9089 -47.9089 -21.0716 -21.0716 -19.9585 -19.9585 -19.7896 -19.7896 -19.7677 -19.7677 -16.7251 -16.7251 -5.2073 -5.2073 -4.7916 -4.7916 -4.4242 -4.4242 -2.5797 -2.5797 1.2055 1.2055 1.5628 1.5628 6.6913 6.6913 8.1644 8.1644 8.5404 8.5404 11.4634 11.4634 k = 0.2647-0.3302-0.2063 ( 3606 PWs) bands (ev): -47.9088 -47.9088 -21.0696 -21.0696 -19.9585 -19.9585 -19.7895 -19.7895 -19.7682 -19.7682 -16.7244 -16.7244 -5.2270 -5.2270 -4.7966 -4.7966 -4.4057 -4.4057 -2.5835 -2.5835 1.1796 1.1796 1.5559 1.5559 6.6672 6.6672 8.1596 8.1596 8.5995 8.5995 11.4952 11.4952 k = 0.2745-0.3424-0.2140 ( 3606 PWs) bands (ev): -47.9088 -47.9088 -21.0676 -21.0676 -19.9586 -19.9586 -19.7894 -19.7894 -19.7687 -19.7687 -16.7238 -16.7238 -5.2464 -5.2464 -4.8016 -4.8016 -4.3871 -4.3871 -2.5875 -2.5875 1.1541 1.1541 1.5490 1.5490 6.6416 6.6416 8.1547 8.1547 8.6610 8.6610 11.5252 11.5252 k = 0.2843-0.3546-0.2216 ( 3606 PWs) bands (ev): -47.9087 -47.9087 -21.0656 -21.0656 -19.9586 -19.9586 -19.7893 -19.7893 -19.7691 -19.7691 -16.7231 -16.7231 -5.2656 -5.2656 -4.8065 -4.8065 -4.3684 -4.3684 -2.5916 -2.5916 1.1291 1.1291 1.5422 1.5422 6.6150 6.6150 8.1500 8.1500 8.7242 8.7242 11.5528 11.5528 k = 0.2941-0.3669-0.2293 ( 3609 PWs) bands (ev): -47.9086 -47.9086 -21.0637 -21.0637 -19.9587 -19.9587 -19.7893 -19.7893 -19.7696 -19.7696 -16.7224 -16.7224 -5.2845 -5.2845 -4.8113 -4.8113 -4.3499 -4.3499 -2.5958 -2.5958 1.1047 1.1047 1.5355 1.5355 6.5875 6.5875 8.1453 8.1453 8.7888 8.7888 11.5776 11.5776 k = 0.3039-0.3791-0.2369 ( 3611 PWs) bands (ev): -47.9086 -47.9086 -21.0618 -21.0618 -19.9587 -19.9587 -19.7892 -19.7892 -19.7701 -19.7701 -16.7218 -16.7218 -5.3029 -5.3029 -4.8160 -4.8160 -4.3314 -4.3314 -2.6002 -2.6002 1.0809 1.0809 1.5289 1.5289 6.5596 6.5596 8.1407 8.1407 8.8541 8.8541 11.5987 11.5987 k = 0.3137-0.3913-0.2446 ( 3607 PWs) bands (ev): -47.9085 -47.9085 -21.0599 -21.0599 -19.9587 -19.9587 -19.7891 -19.7891 -19.7704 -19.7704 -16.7211 -16.7211 -5.3208 -5.3208 -4.8206 -4.8206 -4.3131 -4.3131 -2.6046 -2.6046 1.0579 1.0579 1.5225 1.5225 6.5315 6.5315 8.1362 8.1362 8.9197 8.9197 11.6155 11.6155 k = 0.3235-0.4035-0.2522 ( 3609 PWs) bands (ev): -47.9085 -47.9085 -21.0581 -21.0581 -19.9588 -19.9588 -19.7891 -19.7891 -19.7708 -19.7708 -16.7205 -16.7205 -5.3382 -5.3382 -4.8251 -4.8251 -4.2951 -4.2951 -2.6091 -2.6091 1.0357 1.0357 1.5163 1.5163 6.5034 6.5034 8.1319 8.1319 8.9851 8.9851 11.6276 11.6276 k = 0.3333-0.4158-0.2598 ( 3609 PWs) bands (ev): -47.9084 -47.9084 -21.0564 -21.0564 -19.9589 -19.9589 -19.7891 -19.7891 -19.7712 -19.7712 -16.7199 -16.7199 -5.3551 -5.3551 -4.8295 -4.8295 -4.2774 -4.2774 -2.6137 -2.6137 1.0144 1.0144 1.5103 1.5103 6.4757 6.4757 8.1277 8.1277 9.0497 9.0497 11.6344 11.6344 k = 0.3431-0.4280-0.2675 ( 3613 PWs) bands (ev): -47.9084 -47.9084 -21.0547 -21.0547 -19.9589 -19.9589 -19.7890 -19.7890 -19.7716 -19.7716 -16.7193 -16.7193 -5.3712 -5.3712 -4.8337 -4.8337 -4.2601 -4.2601 -2.6183 -2.6183 0.9939 0.9939 1.5045 1.5045 6.4485 6.4485 8.1237 8.1237 9.1131 9.1131 11.6362 11.6362 k = 0.3529-0.4402-0.2751 ( 3617 PWs) bands (ev): -47.9083 -47.9083 -21.0531 -21.0531 -19.9590 -19.9590 -19.7890 -19.7890 -19.7719 -19.7719 -16.7187 -16.7187 -5.3867 -5.3867 -4.8377 -4.8377 -4.2434 -4.2434 -2.6230 -2.6230 0.9745 0.9745 1.4989 1.4989 6.4220 6.4220 8.1198 8.1198 9.1748 9.1748 11.6333 11.6333 k = 0.3627-0.4525-0.2828 ( 3620 PWs) bands (ev): -47.9083 -47.9083 -21.0515 -21.0515 -19.9591 -19.9591 -19.7890 -19.7890 -19.7722 -19.7722 -16.7182 -16.7182 -5.4014 -5.4014 -4.8415 -4.8415 -4.2272 -4.2272 -2.6275 -2.6275 0.9561 0.9561 1.4936 1.4936 6.3965 6.3965 8.1161 8.1161 9.2345 9.2345 11.6264 11.6264 k = 0.3725-0.4647-0.2904 ( 3624 PWs) bands (ev): -47.9082 -47.9082 -21.0500 -21.0500 -19.9592 -19.9592 -19.7890 -19.7890 -19.7724 -19.7724 -16.7177 -16.7177 -5.4153 -5.4153 -4.8452 -4.8452 -4.2117 -4.2117 -2.6320 -2.6320 0.9388 0.9388 1.4886 1.4886 6.3720 6.3720 8.1127 8.1127 9.2916 9.2916 11.6166 11.6166 k = 0.3824-0.4769-0.2980 ( 3626 PWs) bands (ev): -47.9082 -47.9082 -21.0487 -21.0487 -19.9592 -19.9592 -19.7891 -19.7891 -19.7727 -19.7727 -16.7172 -16.7172 -5.4284 -5.4284 -4.8486 -4.8486 -4.1969 -4.1969 -2.6364 -2.6364 0.9226 0.9226 1.4839 1.4839 6.3488 6.3488 8.1094 8.1094 9.3458 9.3458 11.6049 11.6049 k = 0.3922-0.4891-0.3057 ( 3626 PWs) bands (ev): -47.9082 -47.9082 -21.0474 -21.0474 -19.9593 -19.9593 -19.7891 -19.7891 -19.7729 -19.7729 -16.7167 -16.7167 -5.4406 -5.4406 -4.8518 -4.8518 -4.1830 -4.1830 -2.6407 -2.6407 0.9076 0.9076 1.4795 1.4795 6.3269 6.3269 8.1064 8.1064 9.3968 9.3968 11.5922 11.5922 k = 0.4020-0.5014-0.3133 ( 3620 PWs) bands (ev): -47.9081 -47.9081 -21.0462 -21.0462 -19.9593 -19.9593 -19.7891 -19.7891 -19.7730 -19.7730 -16.7163 -16.7163 -5.4518 -5.4518 -4.8547 -4.8547 -4.1699 -4.1699 -2.6447 -2.6447 0.8937 0.8937 1.4755 1.4755 6.3065 6.3065 8.1036 8.1036 9.4442 9.4442 11.5792 11.5792 k = 0.4118-0.5136-0.3210 ( 3623 PWs) bands (ev): -47.9081 -47.9081 -21.0451 -21.0451 -19.9594 -19.9594 -19.7891 -19.7891 -19.7732 -19.7732 -16.7159 -16.7159 -5.4620 -5.4620 -4.8574 -4.8574 -4.1578 -4.1578 -2.6485 -2.6485 0.8812 0.8812 1.4717 1.4717 6.2877 6.2877 8.1010 8.1010 9.4878 9.4878 11.5667 11.5667 k = 0.4216-0.5258-0.3286 ( 3628 PWs) bands (ev): -47.9081 -47.9081 -21.0441 -21.0441 -19.9595 -19.9595 -19.7891 -19.7891 -19.7734 -19.7734 -16.7156 -16.7156 -5.4713 -5.4713 -4.8599 -4.8599 -4.1468 -4.1468 -2.6521 -2.6521 0.8698 0.8698 1.4684 1.4684 6.2707 6.2707 8.0987 8.0987 9.5273 9.5273 11.5550 11.5550 k = 0.4314-0.5381-0.3363 ( 3628 PWs) bands (ev): -47.9080 -47.9080 -21.0432 -21.0432 -19.9595 -19.9595 -19.7892 -19.7892 -19.7735 -19.7735 -16.7153 -16.7153 -5.4796 -5.4796 -4.8621 -4.8621 -4.1369 -4.1369 -2.6554 -2.6554 0.8598 0.8598 1.4654 1.4654 6.2554 6.2554 8.0966 8.0966 9.5624 9.5624 11.5444 11.5444 k = 0.4412-0.5503-0.3439 ( 3624 PWs) bands (ev): -47.9080 -47.9080 -21.0424 -21.0424 -19.9595 -19.9595 -19.7892 -19.7892 -19.7736 -19.7736 -16.7150 -16.7150 -5.4868 -5.4868 -4.8640 -4.8640 -4.1282 -4.1282 -2.6583 -2.6583 0.8511 0.8511 1.4628 1.4628 6.2420 6.2420 8.0948 8.0948 9.5932 9.5932 11.5352 11.5352 k = 0.4510-0.5625-0.3515 ( 3622 PWs) bands (ev): -47.9080 -47.9080 -21.0417 -21.0417 -19.9595 -19.9595 -19.7892 -19.7892 -19.7736 -19.7736 -16.7147 -16.7147 -5.4929 -5.4929 -4.8656 -4.8656 -4.1207 -4.1207 -2.6608 -2.6608 0.8436 0.8436 1.4606 1.4606 6.2306 6.2306 8.0933 8.0933 9.6193 9.6193 11.5273 11.5273 k = 0.4608-0.5747-0.3592 ( 3628 PWs) bands (ev): -47.9080 -47.9080 -21.0412 -21.0412 -19.9596 -19.9596 -19.7892 -19.7892 -19.7737 -19.7737 -16.7145 -16.7145 -5.4980 -5.4980 -4.8670 -4.8670 -4.1145 -4.1145 -2.6629 -2.6629 0.8375 0.8375 1.4587 1.4587 6.2211 6.2211 8.0920 8.0920 9.6408 9.6408 11.5209 11.5209 k = 0.4706-0.5870-0.3668 ( 3628 PWs) bands (ev): -47.9080 -47.9080 -21.0408 -21.0408 -19.9596 -19.9596 -19.7893 -19.7893 -19.7738 -19.7738 -16.7144 -16.7144 -5.5019 -5.5019 -4.8680 -4.8680 -4.1096 -4.1096 -2.6646 -2.6646 0.8328 0.8328 1.4573 1.4573 6.2137 6.2137 8.0910 8.0910 9.6576 9.6576 11.5160 11.5160 k = 0.4804-0.5992-0.3745 ( 3620 PWs) bands (ev): -47.9079 -47.9079 -21.0404 -21.0404 -19.9596 -19.9596 -19.7892 -19.7892 -19.7738 -19.7738 -16.7143 -16.7143 -5.5047 -5.5047 -4.8687 -4.8687 -4.1061 -4.1061 -2.6658 -2.6658 0.8294 0.8294 1.4563 1.4563 6.2084 6.2084 8.0903 8.0903 9.6696 9.6696 11.5125 11.5125 k = 0.4902-0.6114-0.3821 ( 3620 PWs) bands (ev): -47.9079 -47.9079 -21.0403 -21.0403 -19.9596 -19.9596 -19.7892 -19.7892 -19.7738 -19.7738 -16.7142 -16.7142 -5.5064 -5.5064 -4.8692 -4.8692 -4.1040 -4.1040 -2.6665 -2.6665 0.8273 0.8273 1.4557 1.4557 6.2052 6.2052 8.0899 8.0899 9.6768 9.6768 11.5105 11.5105 k = 0.5000-0.6237-0.3898 ( 3616 PWs) bands (ev): -47.9079 -47.9079 -21.0402 -21.0402 -19.9596 -19.9596 -19.7892 -19.7892 -19.7738 -19.7738 -16.7142 -16.7142 -5.5070 -5.5070 -4.8693 -4.8693 -4.1033 -4.1033 -2.6668 -2.6668 0.8267 0.8267 1.4554 1.4554 6.2042 6.2042 8.0898 8.0898 9.6792 9.6792 11.5098 11.5098 k = 0.5000-0.6237-0.3898 ( 3616 PWs) bands (ev): -47.9079 -47.9079 -21.0402 -21.0402 -19.9596 -19.9596 -19.7892 -19.7892 -19.7738 -19.7738 -16.7142 -16.7142 -5.5070 -5.5070 -4.8693 -4.8693 -4.1033 -4.1033 -2.6668 -2.6668 0.8267 0.8267 1.4554 1.4554 6.2042 6.2042 8.0898 8.0898 9.6792 9.6792 11.5098 11.5098 k = 0.5000-0.6145-0.4044 ( 3616 PWs) bands (ev): -47.9079 -47.9079 -21.0402 -21.0402 -19.9596 -19.9596 -19.7892 -19.7892 -19.7738 -19.7738 -16.7142 -16.7142 -5.5067 -5.5067 -4.8700 -4.8700 -4.1030 -4.1030 -2.6668 -2.6668 0.8270 0.8270 1.4543 1.4543 6.2049 6.2049 8.0876 8.0876 9.6828 9.6828 11.5093 11.5093 k = 0.5000-0.6053-0.4191 ( 3622 PWs) bands (ev): -47.9079 -47.9079 -21.0400 -21.0400 -19.9597 -19.9597 -19.7892 -19.7892 -19.7739 -19.7739 -16.7141 -16.7141 -5.5057 -5.5057 -4.8721 -4.8721 -4.1022 -4.1022 -2.6669 -2.6669 0.8282 0.8282 1.4510 1.4510 6.2069 6.2069 8.0813 8.0813 9.6937 9.6937 11.5078 11.5078 k = 0.5000-0.5961-0.4338 ( 3626 PWs) bands (ev): -47.9079 -47.9079 -21.0398 -21.0398 -19.9598 -19.9598 -19.7893 -19.7893 -19.7741 -19.7741 -16.7140 -16.7140 -5.5040 -5.5040 -4.8756 -4.8756 -4.1008 -4.1008 -2.6670 -2.6670 0.8301 0.8301 1.4454 1.4454 6.2102 6.2102 8.0710 8.0710 9.7117 9.7117 11.5055 11.5055 k = 0.5000-0.5869-0.4485 ( 3630 PWs) bands (ev): -47.9079 -47.9079 -21.0395 -21.0395 -19.9599 -19.9599 -19.7893 -19.7893 -19.7744 -19.7744 -16.7138 -16.7138 -5.5016 -5.5016 -4.8804 -4.8804 -4.0989 -4.0989 -2.6671 -2.6671 0.8327 0.8327 1.4376 1.4376 6.2149 6.2149 8.0568 8.0568 9.7365 9.7365 11.5021 11.5021 k = 0.5000-0.5777-0.4632 ( 3628 PWs) bands (ev): -47.9079 -47.9079 -21.0392 -21.0392 -19.9599 -19.9599 -19.7892 -19.7892 -19.7746 -19.7746 -16.7135 -16.7135 -5.4986 -5.4986 -4.8866 -4.8866 -4.0964 -4.0964 -2.6673 -2.6673 0.8362 0.8362 1.4278 1.4278 6.2209 6.2209 8.0391 8.0391 9.7678 9.7678 11.4979 11.4979 k = 0.5000-0.5686-0.4779 ( 3636 PWs) bands (ev): -47.9079 -47.9079 -21.0387 -21.0387 -19.9601 -19.9601 -19.7892 -19.7892 -19.7750 -19.7750 -16.7132 -16.7132 -5.4950 -5.4950 -4.8940 -4.8940 -4.0935 -4.0935 -2.6676 -2.6676 0.8404 0.8404 1.4159 1.4159 6.2282 6.2282 8.0183 8.0183 9.8051 9.8051 11.4928 11.4928 k = 0.5000-0.5594-0.4926 ( 3634 PWs) bands (ev): -47.9079 -47.9079 -21.0382 -21.0382 -19.9602 -19.9602 -19.7892 -19.7892 -19.7754 -19.7754 -16.7129 -16.7129 -5.4907 -5.4907 -4.9026 -4.9026 -4.0900 -4.0900 -2.6680 -2.6680 0.8453 0.8453 1.4020 1.4020 6.2368 6.2368 7.9947 7.9947 9.8481 9.8481 11.4869 11.4869 k = 0.5000-0.5502-0.5073 ( 3632 PWs) bands (ev): -47.9079 -47.9079 -21.0376 -21.0376 -19.9604 -19.9604 -19.7892 -19.7892 -19.7759 -19.7759 -16.7125 -16.7125 -5.4857 -5.4857 -4.9124 -4.9124 -4.0861 -4.0861 -2.6685 -2.6685 0.8510 0.8510 1.3863 1.3863 6.2467 6.2467 7.9686 7.9686 9.8964 9.8964 11.4801 11.4801 k = 0.5000-0.5410-0.5220 ( 3630 PWs) bands (ev): -47.9079 -47.9079 -21.0369 -21.0369 -19.9606 -19.9606 -19.7891 -19.7891 -19.7764 -19.7764 -16.7121 -16.7121 -5.4802 -5.4802 -4.9232 -4.9232 -4.0818 -4.0818 -2.6691 -2.6691 0.8574 0.8574 1.3689 1.3689 6.2579 6.2579 7.9404 7.9404 9.9494 9.9494 11.4726 11.4726 k = 0.5000-0.5318-0.5367 ( 3626 PWs) bands (ev): -47.9079 -47.9079 -21.0362 -21.0362 -19.9608 -19.9608 -19.7891 -19.7891 -19.7769 -19.7769 -16.7116 -16.7116 -5.4740 -5.4740 -4.9350 -4.9350 -4.0771 -4.0771 -2.6699 -2.6699 0.8645 0.8645 1.3499 1.3499 6.2704 6.2704 7.9104 7.9104 10.0068 10.0068 11.4643 11.4643 k = 0.5000-0.5227-0.5514 ( 3624 PWs) bands (ev): -47.9079 -47.9079 -21.0354 -21.0354 -19.9610 -19.9610 -19.7890 -19.7890 -19.7775 -19.7775 -16.7111 -16.7111 -5.4672 -5.4672 -4.9477 -4.9477 -4.0719 -4.0719 -2.6708 -2.6708 0.8723 0.8723 1.3293 1.3293 6.2841 6.2841 7.8790 7.8790 10.0681 10.0681 11.4554 11.4554 k = 0.5000-0.5135-0.5661 ( 3630 PWs) bands (ev): -47.9078 -47.9078 -21.0346 -21.0346 -19.9613 -19.9613 -19.7890 -19.7890 -19.7782 -19.7782 -16.7106 -16.7106 -5.4598 -5.4598 -4.9613 -4.9613 -4.0664 -4.0664 -2.6720 -2.6720 0.8809 0.8809 1.3075 1.3075 6.2991 6.2991 7.8463 7.8463 10.1328 10.1328 11.4460 11.4460 k = 0.5000-0.5043-0.5808 ( 3632 PWs) bands (ev): -47.9078 -47.9078 -21.0337 -21.0337 -19.9616 -19.9616 -19.7890 -19.7890 -19.7789 -19.7789 -16.7101 -16.7101 -5.4519 -5.4519 -4.9757 -4.9757 -4.0606 -4.0606 -2.6734 -2.6734 0.8901 0.8901 1.2845 1.2845 6.3152 6.3152 7.8126 7.8126 10.2007 10.2007 11.4360 11.4360 k = 0.5000-0.4951-0.5954 ( 3630 PWs) bands (ev): -47.9078 -47.9078 -21.0328 -21.0328 -19.9618 -19.9618 -19.7889 -19.7889 -19.7795 -19.7795 -16.7095 -16.7095 -5.4434 -5.4434 -4.9906 -4.9906 -4.0545 -4.0545 -2.6751 -2.6751 0.9000 0.9000 1.2605 1.2605 6.3326 6.3326 7.7783 7.7783 10.2712 10.2712 11.4255 11.4255 k = 0.5000-0.4859-0.6101 ( 3636 PWs) bands (ev): -47.9078 -47.9078 -21.0319 -21.0319 -19.9621 -19.9621 -19.7889 -19.7889 -19.7803 -19.7803 -16.7089 -16.7089 -5.4343 -5.4343 -5.0061 -5.0061 -4.0481 -4.0481 -2.6771 -2.6771 0.9105 0.9105 1.2356 1.2356 6.3511 6.3511 7.7434 7.7434 10.3439 10.3439 11.4147 11.4147 k = 0.5000-0.4767-0.6248 ( 3638 PWs) bands (ev): -47.9078 -47.9078 -21.0310 -21.0310 -19.9625 -19.9625 -19.7889 -19.7889 -19.7810 -19.7810 -16.7083 -16.7083 -5.4248 -5.4248 -5.0221 -5.0221 -4.0414 -4.0414 -2.6795 -2.6795 0.9217 0.9217 1.2101 1.2101 6.3707 6.3707 7.7081 7.7081 10.4184 10.4184 11.4036 11.4036 k = 0.5000-0.4676-0.6395 ( 3640 PWs) bands (ev): -47.9078 -47.9078 -21.0300 -21.0300 -19.9628 -19.9628 -19.7889 -19.7889 -19.7817 -19.7817 -16.7077 -16.7077 -5.4147 -5.4147 -5.0384 -5.0384 -4.0345 -4.0345 -2.6822 -2.6822 0.9335 0.9335 1.1840 1.1840 6.3915 6.3915 7.6727 7.6727 10.4942 10.4942 11.3923 11.3923 k = 0.5000-0.4584-0.6542 ( 3640 PWs) bands (ev): -47.9078 -47.9078 -21.0290 -21.0290 -19.9631 -19.9631 -19.7889 -19.7889 -19.7824 -19.7824 -16.7072 -16.7072 -5.4041 -5.4041 -5.0550 -5.0550 -4.0274 -4.0274 -2.6855 -2.6855 0.9459 0.9459 1.1577 1.1577 6.4133 6.4133 7.6372 7.6372 10.5709 10.5709 11.3808 11.3808 k = 0.5000-0.4492-0.6689 ( 3636 PWs) bands (ev): -47.9078 -47.9078 -21.0281 -21.0281 -19.9634 -19.9634 -19.7890 -19.7890 -19.7831 -19.7831 -16.7066 -16.7066 -5.3931 -5.3931 -5.0718 -5.0718 -4.0201 -4.0201 -2.6891 -2.6891 0.9590 0.9590 1.1312 1.1312 6.4362 6.4362 7.6018 7.6018 10.6480 10.6480 11.3694 11.3694 k = 0.5000-0.4400-0.6836 ( 3632 PWs) bands (ev): -47.9077 -47.9077 -21.0271 -21.0271 -19.9637 -19.9637 -19.7890 -19.7890 -19.7836 -19.7836 -16.7060 -16.7060 -5.3817 -5.3817 -5.0886 -5.0886 -4.0126 -4.0126 -2.6933 -2.6933 0.9725 0.9725 1.1048 1.1048 6.4601 6.4601 7.5667 7.5667 10.7249 10.7249 11.3580 11.3580 k = 0.5000-0.4308-0.6983 ( 3634 PWs) bands (ev): -47.9077 -47.9077 -21.0262 -21.0262 -19.9641 -19.9641 -19.7892 -19.7892 -19.7842 -19.7842 -16.7054 -16.7054 -5.3698 -5.3698 -5.1055 -5.1055 -4.0049 -4.0049 -2.6980 -2.6980 0.9865 0.9865 1.0786 1.0786 6.4849 6.4849 7.5318 7.5318 10.8011 10.8011 11.3468 11.3468 k = 0.5000-0.4216-0.7130 ( 3628 PWs) bands (ev): -47.9077 -47.9077 -21.0253 -21.0253 -19.9644 -19.9644 -19.7894 -19.7894 -19.7845 -19.7845 -16.7049 -16.7049 -5.3576 -5.3576 -5.1222 -5.1222 -3.9972 -3.9972 -2.7034 -2.7034 1.0010 1.0010 1.0529 1.0529 6.5108 6.5108 7.4975 7.4975 10.8759 10.8759 11.3359 11.3359 k = 0.5000-0.4125-0.7277 ( 3628 PWs) bands (ev): -47.9077 -47.9077 -21.0244 -21.0244 -19.9647 -19.9647 -19.7898 -19.7898 -19.7848 -19.7848 -16.7044 -16.7044 -5.3450 -5.3450 -5.1387 -5.1387 -3.9893 -3.9893 -2.7094 -2.7094 1.0145 1.0145 1.0293 1.0293 6.5375 6.5375 7.4637 7.4637 10.9488 10.9488 11.3254 11.3254 k = 0.5000-0.4033-0.7424 ( 3632 PWs) bands (ev): -47.9077 -47.9077 -21.0236 -21.0236 -19.9651 -19.9651 -19.7903 -19.7903 -19.7850 -19.7850 -16.7040 -16.7040 -5.3320 -5.3320 -5.1550 -5.1550 -3.9814 -3.9814 -2.7161 -2.7161 1.0014 1.0014 1.0333 1.0333 6.5650 6.5650 7.4306 7.4306 11.0188 11.0188 11.3153 11.3153 k = 0.5000-0.3941-0.7571 ( 3632 PWs) bands (ev): -47.9077 -47.9077 -21.0229 -21.0229 -19.9654 -19.9654 -19.7908 -19.7908 -19.7851 -19.7851 -16.7036 -16.7036 -5.3188 -5.3188 -5.1709 -5.1709 -3.9733 -3.9733 -2.7235 -2.7235 0.9781 0.9781 1.0489 1.0489 6.5934 6.5934 7.3982 7.3982 11.0851 11.0851 11.3058 11.3058 k = 0.5000-0.3849-0.7718 ( 3632 PWs) bands (ev): -47.9077 -47.9077 -21.0222 -21.0222 -19.9657 -19.9657 -19.7913 -19.7913 -19.7851 -19.7851 -16.7032 -16.7032 -5.3053 -5.3053 -5.1863 -5.1863 -3.9652 -3.9652 -2.7317 -2.7317 0.9555 0.9555 1.0653 1.0653 6.6226 6.6226 7.3667 7.3667 11.1467 11.1467 11.2971 11.2971 k = 0.5000-0.3757-0.7865 ( 3628 PWs) bands (ev): -47.9077 -47.9077 -21.0216 -21.0216 -19.9660 -19.9660 -19.7919 -19.7919 -19.7849 -19.7849 -16.7029 -16.7029 -5.2915 -5.2915 -5.2012 -5.2012 -3.9571 -3.9571 -2.7407 -2.7407 0.9339 0.9339 1.0822 1.0822 6.6524 6.6524 7.3361 7.3361 11.2023 11.2023 11.2892 11.2892 k = 0.5000-0.3666-0.8011 ( 3620 PWs) bands (ev): -47.9077 -47.9077 -21.0210 -21.0210 -19.9662 -19.9662 -19.7924 -19.7924 -19.7848 -19.7848 -16.7027 -16.7027 -5.2776 -5.2776 -5.2154 -5.2154 -3.9490 -3.9490 -2.7505 -2.7505 0.9136 0.9136 1.0994 1.0994 6.6830 6.6830 7.3065 7.3065 11.2506 11.2506 11.2823 11.2823 k = 0.5000-0.3574-0.8158 ( 3620 PWs) bands (ev): -47.9077 -47.9077 -21.0206 -21.0206 -19.9665 -19.9665 -19.7930 -19.7930 -19.7846 -19.7846 -16.7025 -16.7025 -5.2638 -5.2638 -5.2286 -5.2286 -3.9409 -3.9409 -2.7612 -2.7612 0.8947 0.8947 1.1171 1.1171 6.7141 6.7141 7.2780 7.2780 11.2756 11.2756 11.2906 11.2906 k = 0.5000-0.3482-0.8305 ( 3624 PWs) bands (ev): -47.9077 -47.9077 -21.0203 -21.0203 -19.9667 -19.9667 -19.7936 -19.7936 -19.7844 -19.7844 -16.7024 -16.7024 -5.2519 -5.2519 -5.2391 -5.2391 -3.9328 -3.9328 -2.7728 -2.7728 0.8772 0.8772 1.1350 1.1350 6.7459 6.7459 7.2507 7.2507 11.2710 11.2710 11.3189 11.3189 k = 0.5000-0.3390-0.8452 ( 3628 PWs) bands (ev): -47.9077 -47.9077 -21.0200 -21.0200 -19.9669 -19.9669 -19.7941 -19.7941 -19.7842 -19.7842 -16.7023 -16.7023 -5.2561 -5.2561 -5.2325 -5.2325 -3.9247 -3.9247 -2.7852 -2.7852 0.8615 0.8615 1.1533 1.1533 6.7781 6.7781 7.2245 7.2245 11.2674 11.2674 11.3349 11.3349 k = 0.5000-0.3298-0.8599 ( 3638 PWs) bands (ev): -47.9077 -47.9077 -21.0199 -21.0199 -19.9671 -19.9671 -19.7947 -19.7947 -19.7839 -19.7839 -16.7024 -16.7024 -5.2667 -5.2667 -5.2185 -5.2185 -3.9167 -3.9167 -2.7986 -2.7986 0.8474 0.8474 1.1718 1.1718 6.8108 6.8108 7.1996 7.1996 11.2652 11.2652 11.3367 11.3367 k = 0.5000-0.3206-0.8746 ( 3634 PWs) bands (ev): -47.9077 -47.9077 -21.0199 -21.0199 -19.9673 -19.9673 -19.7951 -19.7951 -19.7836 -19.7836 -16.7025 -16.7025 -5.2769 -5.2769 -5.2039 -5.2039 -3.9088 -3.9088 -2.8129 -2.8129 0.8352 0.8352 1.1906 1.1906 6.8439 6.8439 7.1761 7.1761 11.2643 11.2643 11.3232 11.3232 k = 0.5000-0.3115-0.8893 ( 3634 PWs) bands (ev): -47.9077 -47.9077 -21.0200 -21.0200 -19.9674 -19.9674 -19.7955 -19.7955 -19.7833 -19.7833 -16.7027 -16.7027 -5.2862 -5.2862 -5.1892 -5.1892 -3.9010 -3.9010 -2.8281 -2.8281 0.8249 0.8249 1.2095 1.2095 6.8773 6.8773 7.1540 7.1540 11.2649 11.2649 11.2942 11.2942 k = 0.8047-0.2044-0.6697 ( 3634 PWs) bands (ev): -47.9077 -47.9077 -21.0200 -21.0200 -19.9674 -19.9674 -19.7955 -19.7955 -19.7833 -19.7833 -16.7027 -16.7027 -5.2862 -5.2862 -5.1892 -5.1892 -3.9010 -3.9010 -2.8281 -2.8281 0.8249 0.8249 1.2095 1.2095 6.8773 6.8773 7.1540 7.1540 11.2649 11.2649 11.2942 11.2942 k = 0.7990-0.1972-0.6550 ( 3632 PWs) bands (ev): -47.9077 -47.9077 -21.0203 -21.0203 -19.9674 -19.9674 -19.7958 -19.7958 -19.7829 -19.7829 -16.7030 -16.7030 -5.2945 -5.2945 -5.1743 -5.1743 -3.8932 -3.8932 -2.8443 -2.8443 0.8165 0.8165 1.2287 1.2287 6.9109 6.9109 7.1333 7.1333 11.2495 11.2495 11.2678 11.2678 k = 0.7932-0.1901-0.6403 ( 3630 PWs) bands (ev): -47.9077 -47.9077 -21.0207 -21.0207 -19.9675 -19.9675 -19.7961 -19.7961 -19.7826 -19.7826 -16.7034 -16.7034 -5.3018 -5.3018 -5.1594 -5.1594 -3.8856 -3.8856 -2.8613 -2.8613 0.8102 0.8102 1.2479 1.2479 6.9448 6.9448 7.1140 7.1140 11.1920 11.1920 11.2715 11.2715 k = 0.7875-0.1829-0.6256 ( 3630 PWs) bands (ev): -47.9078 -47.9078 -21.0212 -21.0212 -19.9675 -19.9675 -19.7963 -19.7963 -19.7822 -19.7822 -16.7039 -16.7039 -5.3080 -5.3080 -5.1444 -5.1444 -3.8782 -3.8782 -2.8793 -2.8793 0.8058 0.8058 1.2673 1.2673 6.9787 6.9787 7.0963 7.0963 11.1225 11.1225 11.2772 11.2772 k = 0.7817-0.1757-0.6109 ( 3632 PWs) bands (ev): -47.9078 -47.9078 -21.0219 -21.0219 -19.9674 -19.9674 -19.7965 -19.7965 -19.7818 -19.7818 -16.7045 -16.7045 -5.3131 -5.3131 -5.1295 -5.1295 -3.8709 -3.8709 -2.8981 -2.8981 0.8036 0.8036 1.2868 1.2868 7.0126 7.0126 7.0803 7.0803 11.0430 11.0430 11.2846 11.2846 k = 0.7760-0.1685-0.5962 ( 3630 PWs) bands (ev): -47.9078 -47.9078 -21.0227 -21.0227 -19.9673 -19.9673 -19.7966 -19.7966 -19.7814 -19.7814 -16.7053 -16.7053 -5.3170 -5.3170 -5.1147 -5.1147 -3.8637 -3.8637 -2.9177 -2.9177 0.8035 0.8035 1.3063 1.3063 7.0456 7.0456 7.0667 7.0667 10.9554 10.9554 11.2937 11.2937 k = 0.7702-0.1614-0.5815 ( 3636 PWs) bands (ev): -47.9078 -47.9078 -21.0236 -21.0236 -19.9672 -19.9672 -19.7967 -19.7967 -19.7810 -19.7810 -16.7061 -16.7061 -5.3198 -5.3198 -5.1000 -5.1000 -3.8567 -3.8567 -2.9381 -2.9381 0.8054 0.8054 1.3258 1.3258 7.0509 7.0509 7.0822 7.0822 10.8614 10.8614 11.3043 11.3043 k = 0.7645-0.1542-0.5668 ( 3634 PWs) bands (ev): -47.9079 -47.9079 -21.0247 -21.0247 -19.9670 -19.9670 -19.7966 -19.7966 -19.7805 -19.7805 -16.7070 -16.7070 -5.3213 -5.3213 -5.0853 -5.0853 -3.8500 -3.8500 -2.9593 -2.9593 0.8095 0.8095 1.3452 1.3452 7.0401 7.0401 7.1154 7.1154 10.7623 10.7623 11.3159 11.3159 k = 0.7587-0.1470-0.5520 ( 3640 PWs) bands (ev): -47.9079 -47.9079 -21.0259 -21.0259 -19.9668 -19.9668 -19.7966 -19.7966 -19.7801 -19.7801 -16.7080 -16.7080 -5.3217 -5.3217 -5.0708 -5.0708 -3.8434 -3.8434 -2.9812 -2.9812 0.8156 0.8156 1.3647 1.3647 7.0303 7.0303 7.1488 7.1488 10.6592 10.6592 11.3277 11.3277 k = 0.7530-0.1399-0.5373 ( 3634 PWs) bands (ev): -47.9079 -47.9079 -21.0273 -21.0273 -19.9665 -19.9665 -19.7964 -19.7964 -19.7796 -19.7796 -16.7091 -16.7091 -5.3207 -5.3207 -5.0564 -5.0564 -3.8370 -3.8370 -3.0038 -3.0038 0.8239 0.8239 1.3840 1.3840 7.0221 7.0221 7.1821 7.1821 10.5531 10.5531 11.3378 11.3378 k = 0.7472-0.1327-0.5226 ( 3630 PWs) bands (ev): -47.9080 -47.9080 -21.0288 -21.0288 -19.9662 -19.9662 -19.7962 -19.7962 -19.7791 -19.7791 -16.7103 -16.7103 -5.3186 -5.3186 -5.0422 -5.0422 -3.8309 -3.8309 -3.0269 -3.0269 0.8341 0.8341 1.4032 1.4032 7.0154 7.0154 7.2149 7.2149 10.4448 10.4448 11.3427 11.3427 k = 0.7415-0.1255-0.5079 ( 3630 PWs) bands (ev): -47.9080 -47.9080 -21.0305 -21.0305 -19.9658 -19.9658 -19.7959 -19.7959 -19.7786 -19.7786 -16.7116 -16.7116 -5.3152 -5.3152 -5.0282 -5.0282 -3.8250 -3.8250 -3.0506 -3.0506 0.8463 0.8463 1.4223 1.4223 7.0104 7.0104 7.2474 7.2474 10.3348 10.3348 11.3361 11.3361 k = 0.7357-0.1183-0.4932 ( 3624 PWs) bands (ev): -47.9080 -47.9080 -21.0323 -21.0323 -19.9654 -19.9654 -19.7955 -19.7955 -19.7781 -19.7781 -16.7130 -16.7130 -5.3106 -5.3106 -5.0144 -5.0144 -3.8194 -3.8194 -3.0748 -3.0748 0.8605 0.8605 1.4412 1.4412 7.0069 7.0069 7.2793 7.2793 10.2238 10.2238 11.3129 11.3129 k = 0.7300-0.1112-0.4785 ( 3626 PWs) bands (ev): -47.9081 -47.9081 -21.0342 -21.0342 -19.9650 -19.9650 -19.7951 -19.7951 -19.7776 -19.7776 -16.7145 -16.7145 -5.3048 -5.3048 -5.0008 -5.0008 -3.8140 -3.8140 -3.0995 -3.0995 0.8765 0.8765 1.4599 1.4599 7.0049 7.0049 7.3106 7.3106 10.1122 10.1122 11.2745 11.2745 k = 0.7242-0.1040-0.4638 ( 3626 PWs) bands (ev): -47.9081 -47.9081 -21.0363 -21.0363 -19.9645 -19.9645 -19.7946 -19.7946 -19.7771 -19.7771 -16.7161 -16.7161 -5.2978 -5.2978 -4.9875 -4.9875 -3.8088 -3.8088 -3.1245 -3.1245 0.8943 0.8943 1.4783 1.4783 7.0044 7.0044 7.3413 7.3413 10.0004 10.0004 11.2266 11.2266 k = 0.7185-0.0968-0.4491 ( 3614 PWs) bands (ev): -47.9082 -47.9082 -21.0385 -21.0385 -19.9639 -19.9639 -19.7940 -19.7940 -19.7765 -19.7765 -16.7178 -16.7178 -5.2895 -5.2895 -4.9745 -4.9745 -3.8040 -3.8040 -3.1497 -3.1497 0.9139 0.9139 1.4965 1.4965 7.0055 7.0055 7.3713 7.3713 9.8886 9.8886 11.1736 11.1736 k = 0.7127-0.0897-0.4344 ( 3618 PWs) bands (ev): -47.9082 -47.9082 -21.0408 -21.0408 -19.9633 -19.9633 -19.7934 -19.7934 -19.7760 -19.7760 -16.7196 -16.7196 -5.2802 -5.2802 -4.9617 -4.9617 -3.7994 -3.7994 -3.1753 -3.1753 0.9352 0.9352 1.5144 1.5144 7.0079 7.0079 7.4004 7.4004 9.7773 9.7773 11.1181 11.1181 k = 0.7070-0.0825-0.4197 ( 3624 PWs) bands (ev): -47.9083 -47.9083 -21.0432 -21.0432 -19.9627 -19.9627 -19.7928 -19.7928 -19.7755 -19.7755 -16.7215 -16.7215 -5.2697 -5.2697 -4.9492 -4.9492 -3.7950 -3.7950 -3.2010 -3.2010 0.9580 0.9580 1.5320 1.5320 7.0116 7.0116 7.4288 7.4288 9.6667 9.6667 11.0613 11.0613 k = 0.7012-0.0753-0.4050 ( 3616 PWs) bands (ev): -47.9083 -47.9083 -21.0457 -21.0457 -19.9620 -19.9620 -19.7920 -19.7920 -19.7750 -19.7750 -16.7234 -16.7234 -5.2581 -5.2581 -4.9370 -4.9370 -3.7910 -3.7910 -3.2268 -3.2268 0.9824 0.9824 1.5493 1.5493 7.0167 7.0167 7.4563 7.4563 9.5571 9.5571 11.0040 11.0040 k = 0.6955-0.0681-0.3903 ( 3616 PWs) bands (ev): -47.9084 -47.9084 -21.0483 -21.0483 -19.9613 -19.9613 -19.7912 -19.7912 -19.7744 -19.7744 -16.7254 -16.7254 -5.2455 -5.2455 -4.9252 -4.9252 -3.7872 -3.7872 -3.2526 -3.2526 1.0081 1.0081 1.5662 1.5662 7.0230 7.0230 7.4829 7.4829 9.4486 9.4486 10.9466 10.9466 k = 0.6897-0.0610-0.3756 ( 3612 PWs) bands (ev): -47.9084 -47.9084 -21.0510 -21.0510 -19.9606 -19.9606 -19.7904 -19.7904 -19.7739 -19.7739 -16.7275 -16.7275 -5.2318 -5.2318 -4.9137 -4.9137 -3.7837 -3.7837 -3.2784 -3.2784 1.0351 1.0351 1.5827 1.5827 7.0303 7.0303 7.5086 7.5086 9.3415 9.3415 10.8894 10.8894 k = 0.6840-0.0538-0.3609 ( 3612 PWs) bands (ev): -47.9085 -47.9085 -21.0538 -21.0538 -19.9598 -19.9598 -19.7895 -19.7895 -19.7733 -19.7733 -16.7296 -16.7296 -5.2173 -5.2173 -4.9025 -4.9025 -3.7805 -3.7805 -3.3041 -3.3041 1.0634 1.0634 1.5988 1.5988 7.0386 7.0386 7.5332 7.5332 9.2361 9.2361 10.8325 10.8325 k = 0.6782-0.0466-0.3461 ( 3604 PWs) bands (ev): -47.9085 -47.9085 -21.0566 -21.0566 -19.9590 -19.9590 -19.7886 -19.7886 -19.7728 -19.7728 -16.7318 -16.7318 -5.2018 -5.2018 -4.8916 -4.8916 -3.7776 -3.7776 -3.3296 -3.3296 1.0927 1.0927 1.6146 1.6146 7.0479 7.0479 7.5569 7.5569 9.1325 9.1325 10.7761 10.7761 k = 0.6725-0.0395-0.3314 ( 3610 PWs) bands (ev): -47.9086 -47.9086 -21.0595 -21.0595 -19.9582 -19.9582 -19.7877 -19.7877 -19.7722 -19.7722 -16.7340 -16.7340 -5.1855 -5.1855 -4.8811 -4.8811 -3.7749 -3.7749 -3.3550 -3.3550 1.1230 1.1230 1.6299 1.6299 7.0578 7.0578 7.5794 7.5794 9.0309 9.0309 10.7204 10.7204 k = 0.6667-0.0323-0.3167 ( 3614 PWs) bands (ev): -47.9087 -47.9087 -21.0625 -21.0625 -19.9574 -19.9574 -19.7867 -19.7867 -19.7717 -19.7717 -16.7363 -16.7363 -5.1684 -5.1684 -4.8709 -4.8709 -3.7726 -3.7726 -3.3800 -3.3800 1.1542 1.1542 1.6447 1.6447 7.0683 7.0683 7.6010 7.6010 8.9317 8.9317 10.6653 10.6653 k = 0.6610-0.0251-0.3020 ( 3616 PWs) bands (ev): -47.9087 -47.9087 -21.0655 -21.0655 -19.9566 -19.9566 -19.7857 -19.7857 -19.7711 -19.7711 -16.7386 -16.7386 -5.1506 -5.1506 -4.8611 -4.8611 -3.7705 -3.7705 -3.4047 -3.4047 1.1862 1.1862 1.6591 1.6591 7.0791 7.0791 7.6216 7.6216 8.8350 8.8350 10.6109 10.6109 k = 0.6552-0.0179-0.2873 ( 3608 PWs) bands (ev): -47.9088 -47.9088 -21.0685 -21.0685 -19.9557 -19.9557 -19.7847 -19.7847 -19.7706 -19.7706 -16.7409 -16.7409 -5.1321 -5.1321 -4.8517 -4.8517 -3.7686 -3.7686 -3.4291 -3.4291 1.2188 1.2188 1.6731 1.6731 7.0902 7.0902 7.6411 7.6411 8.7411 8.7411 10.5574 10.5574 k = 0.6495-0.0108-0.2726 ( 3608 PWs) bands (ev): -47.9089 -47.9089 -21.0715 -21.0715 -19.9549 -19.9549 -19.7837 -19.7837 -19.7700 -19.7700 -16.7432 -16.7432 -5.1131 -5.1131 -4.8426 -4.8426 -3.7670 -3.7670 -3.4530 -3.4530 1.2519 1.2519 1.6865 1.6865 7.1012 7.1012 7.6596 7.6596 8.6503 8.6503 10.5049 10.5049 k = 0.6437-0.0036-0.2579 ( 3604 PWs) bands (ev): -47.9089 -47.9089 -21.0745 -21.0745 -19.9540 -19.9540 -19.7826 -19.7826 -19.7694 -19.7694 -16.7455 -16.7455 -5.0937 -5.0937 -4.8339 -4.8339 -3.7657 -3.7657 -3.4764 -3.4764 1.2854 1.2854 1.6995 1.6995 7.1119 7.1119 7.6770 7.6770 8.5628 8.5628 10.4533 10.4533 k = 0.6380 0.0036-0.2432 ( 3604 PWs) bands (ev): -47.9090 -47.9090 -21.0776 -21.0776 -19.9532 -19.9532 -19.7816 -19.7816 -19.7689 -19.7689 -16.7479 -16.7479 -5.0738 -5.0738 -4.8256 -4.8256 -3.7646 -3.7646 -3.4992 -3.4992 1.3192 1.3192 1.7119 1.7119 7.1219 7.1219 7.6935 7.6935 8.4790 8.4790 10.4027 10.4027 k = 0.6322 0.0107-0.2285 ( 3604 PWs) bands (ev): -47.9090 -47.9090 -21.0806 -21.0806 -19.9523 -19.9523 -19.7805 -19.7805 -19.7683 -19.7683 -16.7502 -16.7502 -5.0537 -5.0537 -4.8176 -4.8176 -3.7638 -3.7638 -3.5215 -3.5215 1.3530 1.3530 1.7239 1.7239 7.1310 7.1310 7.7089 7.7089 8.3993 8.3993 10.3533 10.3533 k = 0.6265 0.0179-0.2138 ( 3606 PWs) bands (ev): -47.9091 -47.9091 -21.0836 -21.0836 -19.9515 -19.9515 -19.7795 -19.7795 -19.7677 -19.7677 -16.7525 -16.7525 -5.0333 -5.0333 -4.8101 -4.8101 -3.7632 -3.7632 -3.5432 -3.5432 1.3869 1.3869 1.7354 1.7354 7.1388 7.1388 7.7234 7.7234 8.3240 8.3240 10.3050 10.3050 k = 0.6207 0.0251-0.1991 ( 3604 PWs) bands (ev): -47.9092 -47.9092 -21.0865 -21.0865 -19.9506 -19.9506 -19.7785 -19.7785 -19.7672 -19.7672 -16.7548 -16.7548 -5.0128 -5.0128 -4.8028 -4.8028 -3.7628 -3.7628 -3.5641 -3.5641 1.4206 1.4206 1.7463 1.7463 7.1449 7.1449 7.7369 7.7369 8.2535 8.2535 10.2580 10.2580 k = 0.6150 0.0323-0.1844 ( 3606 PWs) bands (ev): -47.9092 -47.9092 -21.0894 -21.0894 -19.9498 -19.9498 -19.7775 -19.7775 -19.7666 -19.7666 -16.7570 -16.7570 -4.9923 -4.9923 -4.7960 -4.7960 -3.7626 -3.7626 -3.5844 -3.5844 1.4540 1.4540 1.7568 1.7568 7.1488 7.1488 7.7495 7.7495 8.1882 8.1882 10.2124 10.2124 k = 0.6092 0.0394-0.1697 ( 3606 PWs) bands (ev): -47.9093 -47.9093 -21.0922 -21.0922 -19.9490 -19.9490 -19.7766 -19.7766 -19.7660 -19.7660 -16.7592 -16.7592 -4.9719 -4.9719 -4.7895 -4.7895 -3.7626 -3.7626 -3.6039 -3.6039 1.4870 1.4870 1.7667 1.7667 7.1502 7.1502 7.7613 7.7613 8.1286 8.1286 10.1681 10.1681 k = 0.6035 0.0466-0.1549 ( 3600 PWs) bands (ev): -47.9093 -47.9093 -21.0950 -21.0950 -19.9482 -19.9482 -19.7757 -19.7757 -19.7654 -19.7654 -16.7613 -16.7613 -4.9517 -4.9517 -4.7833 -4.7833 -3.7628 -3.7628 -3.6226 -3.6226 1.5194 1.5194 1.7761 1.7761 7.1487 7.1487 7.7721 7.7721 8.0751 8.0751 10.1254 10.1254 k = 0.5977 0.0538-0.1402 ( 3602 PWs) bands (ev): -47.9094 -47.9094 -21.0976 -21.0976 -19.9475 -19.9475 -19.7748 -19.7748 -19.7648 -19.7648 -16.7634 -16.7634 -4.9317 -4.9317 -4.7776 -4.7776 -3.7631 -3.7631 -3.6405 -3.6405 1.5511 1.5511 1.7849 1.7849 7.1440 7.1440 7.7821 7.7821 8.0279 8.0279 10.0842 10.0842 k = 0.5920 0.0609-0.1255 ( 3602 PWs) bands (ev): -47.9095 -47.9095 -21.1002 -21.1002 -19.9468 -19.9468 -19.7740 -19.7740 -19.7642 -19.7642 -16.7654 -16.7654 -4.9122 -4.9122 -4.7721 -4.7721 -3.7636 -3.7636 -3.6575 -3.6575 1.5820 1.5820 1.7933 1.7933 7.1359 7.1359 7.7914 7.7914 7.9872 7.9872 10.0447 10.0447 k = 0.5862 0.0681-0.1108 ( 3604 PWs) bands (ev): -47.9095 -47.9095 -21.1027 -21.1027 -19.9461 -19.9461 -19.7732 -19.7732 -19.7637 -19.7637 -16.7673 -16.7673 -4.8932 -4.8932 -4.7670 -4.7670 -3.7642 -3.7642 -3.6736 -3.6736 1.6118 1.6118 1.8011 1.8011 7.1244 7.1244 7.7998 7.7998 7.9530 7.9530 10.0070 10.0070 k = 0.5805 0.0753-0.0961 ( 3596 PWs) bands (ev): -47.9096 -47.9096 -21.1050 -21.1050 -19.9454 -19.9454 -19.7725 -19.7725 -19.7630 -19.7630 -16.7692 -16.7692 -4.8747 -4.8747 -4.7623 -4.7623 -3.7649 -3.7649 -3.6889 -3.6889 1.6405 1.6405 1.8085 1.8085 7.1097 7.1097 7.8075 7.8075 7.9251 7.9251 9.9712 9.9712 k = 0.5747 0.0825-0.0814 ( 3592 PWs) bands (ev): -47.9096 -47.9096 -21.1073 -21.1073 -19.9447 -19.9447 -19.7718 -19.7718 -19.7624 -19.7624 -16.7709 -16.7709 -4.8570 -4.8570 -4.7579 -4.7579 -3.7657 -3.7657 -3.7031 -3.7031 1.6680 1.6680 1.8153 1.8153 7.0923 7.0923 7.8144 7.8144 7.9031 7.9031 9.9373 9.9373 k = 0.5690 0.0896-0.0667 ( 3592 PWs) bands (ev): -47.9096 -47.9096 -21.1094 -21.1094 -19.9442 -19.9442 -19.7712 -19.7712 -19.7619 -19.7619 -16.7726 -16.7726 -4.8401 -4.8401 -4.7538 -4.7538 -3.7666 -3.7666 -3.7165 -3.7165 1.6940 1.6940 1.8216 1.8216 7.0727 7.0727 7.8206 7.8206 7.8863 7.8863 9.9054 9.9054 k = 0.5632 0.0968-0.0520 ( 3590 PWs) bands (ev): -47.9097 -47.9097 -21.1114 -21.1114 -19.9436 -19.9436 -19.7706 -19.7706 -19.7613 -19.7613 -16.7741 -16.7741 -4.8241 -4.8241 -4.7500 -4.7500 -3.7675 -3.7675 -3.7288 -3.7288 1.7184 1.7184 1.8274 1.8274 7.0516 7.0516 7.8261 7.8261 7.8741 7.8741 9.8757 9.8757 k = 0.5575 0.1040-0.0373 ( 3588 PWs) bands (ev): -47.9097 -47.9097 -21.1132 -21.1132 -19.9431 -19.9431 -19.7701 -19.7701 -19.7608 -19.7608 -16.7756 -16.7756 -4.8092 -4.8092 -4.7466 -4.7466 -3.7685 -3.7685 -3.7402 -3.7402 1.7412 1.7412 1.8328 1.8328 7.0299 7.0299 7.8308 7.8308 7.8658 7.8658 9.8482 9.8482 k = 0.5517 0.1111-0.0226 ( 3582 PWs) bands (ev): -47.9097 -47.9097 -21.1149 -21.1149 -19.9426 -19.9426 -19.7697 -19.7697 -19.7602 -19.7602 -16.7769 -16.7769 -4.7954 -4.7954 -4.7434 -4.7434 -3.7694 -3.7694 -3.7505 -3.7505 1.7622 1.7622 1.8376 1.8376 7.0081 7.0081 7.8347 7.8347 7.8608 7.8608 9.8230 9.8230 k = 0.5460 0.1183-0.0079 ( 3576 PWs) bands (ev): -47.9098 -47.9098 -21.1164 -21.1164 -19.9421 -19.9421 -19.7692 -19.7692 -19.7597 -19.7597 -16.7781 -16.7781 -4.7828 -4.7828 -4.7406 -4.7406 -3.7703 -3.7703 -3.7597 -3.7597 1.7813 1.7813 1.8420 1.8420 6.9869 6.9869 7.8378 7.8378 7.8583 7.8583 9.8002 9.8002 k = 0.5402 0.1255 0.0068 ( 3574 PWs) bands (ev): -47.9098 -47.9098 -21.1177 -21.1177 -19.9418 -19.9418 -19.7689 -19.7689 -19.7593 -19.7593 -16.7791 -16.7791 -4.7716 -4.7716 -4.7379 -4.7379 -3.7712 -3.7712 -3.7679 -3.7679 1.7983 1.7983 1.8459 1.8459 6.9670 6.9670 7.8402 7.8402 7.8577 7.8577 9.7799 9.7799 k = 0.5345 0.1327 0.0215 ( 3570 PWs) bands (ev): -47.9098 -47.9098 -21.1189 -21.1189 -19.9414 -19.9414 -19.7686 -19.7686 -19.7589 -19.7589 -16.7801 -16.7801 -4.7619 -4.7619 -4.7355 -4.7355 -3.7751 -3.7751 -3.7720 -3.7720 1.8130 1.8130 1.8495 1.8495 6.9488 6.9488 7.8421 7.8421 7.8583 7.8583 9.7621 9.7621 k = 0.5287 0.1398 0.0363 ( 3572 PWs) bands (ev): -47.9098 -47.9098 -21.1199 -21.1199 -19.9411 -19.9411 -19.7684 -19.7684 -19.7586 -19.7586 -16.7809 -16.7809 -4.7537 -4.7537 -4.7333 -4.7333 -3.7811 -3.7811 -3.7727 -3.7727 1.8255 1.8255 1.8527 1.8527 6.9328 6.9328 7.8437 7.8437 7.8594 7.8594 9.7470 9.7470 k = 0.5230 0.1470 0.0510 ( 3578 PWs) bands (ev): -47.9099 -47.9099 -21.1207 -21.1207 -19.9409 -19.9409 -19.7682 -19.7682 -19.7583 -19.7583 -16.7815 -16.7815 -4.7474 -4.7474 -4.7311 -4.7311 -3.7861 -3.7861 -3.7733 -3.7733 1.8354 1.8354 1.8556 1.8556 6.9193 6.9193 7.8451 7.8451 7.8606 7.8606 9.7345 9.7345 k = 0.5172 0.1542 0.0657 ( 3578 PWs) bands (ev): -47.9099 -47.9099 -21.1214 -21.1214 -19.9408 -19.9408 -19.7680 -19.7680 -19.7581 -19.7581 -16.7820 -16.7820 -4.7428 -4.7428 -4.7289 -4.7289 -3.7900 -3.7900 -3.7738 -3.7738 1.8426 1.8426 1.8585 1.8585 6.9085 6.9085 7.8462 7.8462 7.8618 7.8618 9.7247 9.7247 k = 0.5115 0.1613 0.0804 ( 3580 PWs) bands (ev): -47.9099 -47.9099 -21.1218 -21.1218 -19.9406 -19.9406 -19.7679 -19.7679 -19.7580 -19.7580 -16.7824 -16.7824 -4.7398 -4.7398 -4.7270 -4.7270 -3.7928 -3.7928 -3.7742 -3.7742 1.8472 1.8472 1.8611 1.8611 6.9006 6.9006 7.8471 7.8471 7.8627 7.8627 9.7177 9.7177 k = 0.5057 0.1685 0.0951 ( 3576 PWs) bands (ev): -47.9099 -47.9099 -21.1221 -21.1221 -19.9406 -19.9406 -19.7678 -19.7678 -19.7579 -19.7579 -16.7826 -16.7826 -4.7382 -4.7382 -4.7257 -4.7257 -3.7944 -3.7944 -3.7744 -3.7744 1.8497 1.8497 1.8630 1.8630 6.8959 6.8959 7.8477 7.8477 7.8633 7.8633 9.7135 9.7135 k = 0.5000 0.1757 0.1098 ( 3576 PWs) bands (ev): -47.9099 -47.9099 -21.1222 -21.1222 -19.9405 -19.9405 -19.7678 -19.7678 -19.7578 -19.7578 -16.7827 -16.7827 -4.7377 -4.7377 -4.7252 -4.7252 -3.7950 -3.7950 -3.7745 -3.7745 1.8504 1.8504 1.8638 1.8638 6.8943 6.8943 7.8479 7.8479 7.8635 7.8635 9.7121 9.7121 k = 0.5000 0.1757 0.1098 ( 3576 PWs) bands (ev): -47.9099 -47.9099 -21.1222 -21.1222 -19.9405 -19.9405 -19.7678 -19.7678 -19.7578 -19.7578 -16.7827 -16.7827 -4.7377 -4.7377 -4.7252 -4.7252 -3.7950 -3.7950 -3.7745 -3.7745 1.8504 1.8504 1.8638 1.8638 6.8943 6.8943 7.8479 7.8479 7.8635 7.8635 9.7121 9.7121 k = 0.4844 0.1702 0.1064 ( 3582 PWs) bands (ev): -47.9099 -47.9099 -21.1222 -21.1222 -19.9406 -19.9406 -19.7679 -19.7679 -19.7579 -19.7579 -16.7826 -16.7826 -4.7377 -4.7377 -4.7252 -4.7252 -3.8417 -3.8417 -3.7274 -3.7274 1.8500 1.8500 1.8633 1.8633 6.8936 6.8936 7.8488 7.8488 7.8645 7.8645 9.7130 9.7130 k = 0.4688 0.1647 0.1029 ( 3582 PWs) bands (ev): -47.9099 -47.9099 -21.1221 -21.1221 -19.9407 -19.9407 -19.7681 -19.7681 -19.7579 -19.7579 -16.7823 -16.7823 -4.7375 -4.7375 -4.7250 -4.7250 -3.8968 -3.8968 -3.6711 -3.6711 1.8487 1.8487 1.8620 1.8620 6.8916 6.8916 7.8516 7.8516 7.8673 7.8673 9.7157 9.7157 k = 0.4531 0.1592 0.0995 ( 3583 PWs) bands (ev): -47.9099 -47.9099 -21.1219 -21.1219 -19.9409 -19.9409 -19.7684 -19.7684 -19.7579 -19.7579 -16.7817 -16.7817 -4.7372 -4.7372 -4.7247 -4.7247 -3.9516 -3.9516 -3.6144 -3.6144 1.8465 1.8465 1.8598 1.8598 6.8884 6.8884 7.8562 7.8562 7.8719 7.8719 9.7203 9.7203 k = 0.4375 0.1537 0.0961 ( 3589 PWs) bands (ev): -47.9099 -47.9099 -21.1216 -21.1216 -19.9412 -19.9412 -19.7689 -19.7689 -19.7579 -19.7579 -16.7809 -16.7809 -4.7368 -4.7368 -4.7243 -4.7243 -4.0057 -4.0057 -3.5577 -3.5577 1.8435 1.8435 1.8568 1.8568 6.8838 6.8838 7.8627 7.8627 7.8784 7.8784 9.7268 9.7268 k = 0.4219 0.1482 0.0926 ( 3589 PWs) bands (ev): -47.9099 -47.9099 -21.1212 -21.1212 -19.9415 -19.9415 -19.7694 -19.7694 -19.7579 -19.7579 -16.7800 -16.7800 -4.7363 -4.7363 -4.7238 -4.7238 -4.0590 -4.0590 -3.5010 -3.5010 1.8397 1.8397 1.8530 1.8530 6.8780 6.8780 7.8708 7.8708 7.8866 7.8866 9.7352 9.7352 k = 0.4062 0.1427 0.0892 ( 3583 PWs) bands (ev): -47.9099 -47.9099 -21.1208 -21.1208 -19.9419 -19.9419 -19.7700 -19.7700 -19.7578 -19.7578 -16.7788 -16.7788 -4.7357 -4.7357 -4.7232 -4.7232 -4.1113 -4.1113 -3.4446 -3.4446 1.8351 1.8351 1.8484 1.8484 6.8710 6.8710 7.8806 7.8806 7.8964 7.8964 9.7456 9.7456 k = 0.3906 0.1373 0.0858 ( 3583 PWs) bands (ev): -47.9099 -47.9099 -21.1203 -21.1203 -19.9424 -19.9424 -19.7708 -19.7708 -19.7578 -19.7578 -16.7774 -16.7774 -4.7350 -4.7350 -4.7225 -4.7225 -4.1626 -4.1626 -3.3885 -3.3885 1.8299 1.8299 1.8431 1.8431 6.8629 6.8629 7.8920 7.8920 7.9079 7.9079 9.7582 9.7582 k = 0.3750 0.1318 0.0823 ( 3610 PWs) bands (ev): -47.9099 -47.9099 -21.1197 -21.1197 -19.9430 -19.9430 -19.7718 -19.7718 -19.7579 -19.7579 -16.7759 -16.7759 -4.7342 -4.7342 -4.7217 -4.7217 -4.2127 -4.2127 -3.3332 -3.3332 1.8239 1.8239 1.8371 1.8371 6.8536 6.8536 7.9048 7.9048 7.9207 7.9207 9.7730 9.7730 k = 0.3594 0.1263 0.0789 ( 3610 PWs) bands (ev): -47.9099 -47.9099 -21.1191 -21.1191 -19.9436 -19.9436 -19.7727 -19.7727 -19.7579 -19.7579 -16.7742 -16.7742 -4.7333 -4.7333 -4.7208 -4.7208 -4.2615 -4.2615 -3.2784 -3.2784 1.8174 1.8174 1.8306 1.8306 6.8433 6.8433 7.9190 7.9190 7.9350 7.9350 9.7901 9.7901 k = 0.3438 0.1208 0.0755 ( 3610 PWs) bands (ev): -47.9099 -47.9099 -21.1184 -21.1184 -19.9443 -19.9443 -19.7736 -19.7736 -19.7579 -19.7579 -16.7724 -16.7724 -4.7324 -4.7324 -4.7198 -4.7198 -4.3090 -4.3090 -3.2244 -3.2244 1.8103 1.8103 1.8235 1.8235 6.8320 6.8320 7.9343 7.9343 7.9504 7.9504 9.8097 9.8097 k = 0.3281 0.1153 0.0721 ( 3619 PWs) bands (ev): -47.9099 -47.9099 -21.1177 -21.1177 -19.9450 -19.9450 -19.7747 -19.7747 -19.7580 -19.7580 -16.7705 -16.7705 -4.7314 -4.7314 -4.7188 -4.7188 -4.3551 -4.3551 -3.1715 -3.1715 1.8028 1.8028 1.8160 1.8160 6.8199 6.8199 7.9507 7.9507 7.9669 7.9669 9.8318 9.8318 k = 0.3125 0.1098 0.0686 ( 3610 PWs) bands (ev): -47.9099 -47.9099 -21.1170 -21.1170 -19.9458 -19.9458 -19.7758 -19.7758 -19.7579 -19.7579 -16.7684 -16.7684 -4.7303 -4.7303 -4.7177 -4.7177 -4.3995 -4.3995 -3.1197 -3.1197 1.7950 1.7950 1.8081 1.8081 6.8070 6.8070 7.9681 7.9681 7.9843 7.9843 9.8566 9.8566 k = 0.2969 0.1043 0.0652 ( 3607 PWs) bands (ev): -47.9099 -47.9099 -21.1162 -21.1162 -19.9465 -19.9465 -19.7769 -19.7769 -19.7579 -19.7579 -16.7662 -16.7662 -4.7292 -4.7292 -4.7166 -4.7166 -4.4424 -4.4424 -3.0691 -3.0691 1.7868 1.7868 1.7999 1.7999 6.7935 6.7935 7.9861 7.9861 8.0025 8.0025 9.8842 9.8842 k = 0.2812 0.0988 0.0618 ( 3604 PWs) bands (ev): -47.9099 -47.9099 -21.1153 -21.1153 -19.9474 -19.9474 -19.7780 -19.7780 -19.7579 -19.7579 -16.7640 -16.7640 -4.7280 -4.7280 -4.7154 -4.7154 -4.4836 -4.4836 -3.0200 -3.0200 1.7784 1.7784 1.7914 1.7914 6.7795 6.7795 8.0048 8.0048 8.0212 8.0212 9.9147 9.9147 k = 0.2656 0.0933 0.0583 ( 3604 PWs) bands (ev): -47.9099 -47.9099 -21.1145 -21.1145 -19.9482 -19.9482 -19.7791 -19.7791 -19.7579 -19.7579 -16.7618 -16.7618 -4.7268 -4.7268 -4.7142 -4.7142 -4.5229 -4.5229 -2.9725 -2.9725 1.7699 1.7699 1.7829 1.7829 6.7650 6.7650 8.0238 8.0238 8.0403 8.0403 9.9481 9.9481 k = 0.2500 0.0878 0.0549 ( 3604 PWs) bands (ev): -47.9099 -47.9099 -21.1136 -21.1136 -19.9491 -19.9491 -19.7803 -19.7803 -19.7579 -19.7579 -16.7595 -16.7595 -4.7256 -4.7256 -4.7130 -4.7130 -4.5605 -4.5605 -2.9268 -2.9268 1.7613 1.7613 1.7742 1.7742 6.7503 6.7503 8.0430 8.0430 8.0596 8.0596 9.9846 9.9846 k = 0.2344 0.0824 0.0515 ( 3610 PWs) bands (ev): -47.9099 -47.9099 -21.1128 -21.1128 -19.9500 -19.9500 -19.7815 -19.7815 -19.7580 -19.7580 -16.7572 -16.7572 -4.7244 -4.7244 -4.7118 -4.7118 -4.5961 -4.5961 -2.8829 -2.8829 1.7527 1.7527 1.7657 1.7657 6.7354 6.7354 8.0623 8.0623 8.0790 8.0790 10.0242 10.0242 k = 0.2188 0.0769 0.0480 ( 3610 PWs) bands (ev): -47.9099 -47.9099 -21.1119 -21.1119 -19.9509 -19.9509 -19.7826 -19.7826 -19.7580 -19.7580 -16.7550 -16.7550 -4.7233 -4.7233 -4.7107 -4.7107 -4.6297 -4.6297 -2.8410 -2.8410 1.7443 1.7443 1.7572 1.7572 6.7206 6.7206 8.0814 8.0814 8.0982 8.0982 10.0669 10.0669 k = 0.2031 0.0714 0.0446 ( 3610 PWs) bands (ev): -47.9099 -47.9099 -21.1111 -21.1111 -19.9518 -19.9518 -19.7837 -19.7837 -19.7580 -19.7580 -16.7528 -16.7528 -4.7221 -4.7221 -4.7095 -4.7095 -4.6612 -4.6612 -2.8014 -2.8014 1.7360 1.7360 1.7489 1.7489 6.7060 6.7060 8.1002 8.1002 8.1171 8.1171 10.1128 10.1128 k = 0.1875 0.0659 0.0412 ( 3601 PWs) bands (ev): -47.9099 -47.9099 -21.1103 -21.1103 -19.9527 -19.9527 -19.7847 -19.7847 -19.7579 -19.7579 -16.7507 -16.7507 -4.7210 -4.7210 -4.7084 -4.7084 -4.6907 -4.6907 -2.7640 -2.7640 1.7281 1.7281 1.7409 1.7409 6.6917 6.6917 8.1184 8.1184 8.1355 8.1355 10.1620 10.1620 k = 0.1719 0.0604 0.0377 ( 3601 PWs) bands (ev): -47.9099 -47.9099 -21.1095 -21.1095 -19.9535 -19.9535 -19.7857 -19.7857 -19.7579 -19.7579 -16.7486 -16.7486 -4.7199 -4.7199 -4.7180 -4.7180 -4.7073 -4.7073 -2.7291 -2.7291 1.7205 1.7205 1.7333 1.7333 6.6779 6.6779 8.1360 8.1360 8.1531 8.1531 10.2143 10.2143 k = 0.1562 0.0549 0.0343 ( 3601 PWs) bands (ev): -47.9099 -47.9099 -21.1088 -21.1088 -19.9543 -19.9543 -19.7866 -19.7866 -19.7579 -19.7579 -16.7467 -16.7467 -4.7431 -4.7431 -4.7188 -4.7188 -4.7062 -4.7062 -2.6967 -2.6967 1.7132 1.7132 1.7260 1.7260 6.6647 6.6647 8.1526 8.1526 8.1698 8.1698 10.2698 10.2698 k = 0.1406 0.0494 0.0309 ( 3610 PWs) bands (ev): -47.9099 -47.9099 -21.1081 -21.1081 -19.9552 -19.9552 -19.7875 -19.7875 -19.7579 -19.7579 -16.7449 -16.7449 -4.7660 -4.7660 -4.7179 -4.7179 -4.7053 -4.7053 -2.6671 -2.6671 1.7065 1.7065 1.7193 1.7193 6.6523 6.6523 8.1683 8.1683 8.1855 8.1855 10.3285 10.3285 k = 0.1250 0.0439 0.0274 ( 3610 PWs) bands (ev): -47.9099 -47.9099 -21.1074 -21.1074 -19.9559 -19.9559 -19.7883 -19.7883 -19.7579 -19.7579 -16.7432 -16.7432 -4.7865 -4.7865 -4.7170 -4.7170 -4.7044 -4.7044 -2.6403 -2.6403 1.7003 1.7003 1.7130 1.7130 6.6408 6.6408 8.1827 8.1827 8.2001 8.2001 10.3902 10.3902 k = 0.1094 0.0384 0.0240 ( 3604 PWs) bands (ev): -47.9099 -47.9099 -21.1069 -21.1069 -19.9565 -19.9565 -19.7890 -19.7890 -19.7579 -19.7579 -16.7417 -16.7417 -4.8047 -4.8047 -4.7161 -4.7161 -4.7035 -4.7035 -2.6163 -2.6163 1.6947 1.6947 1.7074 1.7074 6.6303 6.6303 8.1958 8.1958 8.2132 8.2132 10.4549 10.4549 k = 0.0938 0.0329 0.0206 ( 3598 PWs) bands (ev): -47.9099 -47.9099 -21.1063 -21.1063 -19.9571 -19.9571 -19.7896 -19.7896 -19.7579 -19.7579 -16.7403 -16.7403 -4.8206 -4.8206 -4.7154 -4.7154 -4.7028 -4.7028 -2.5953 -2.5953 1.6898 1.6898 1.7024 1.7024 6.6210 6.6210 8.2074 8.2074 8.2249 8.2249 10.5222 10.5222 k = 0.0781 0.0275 0.0172 ( 3598 PWs) bands (ev): -47.9099 -47.9099 -21.1059 -21.1059 -19.9576 -19.9576 -19.7901 -19.7901 -19.7579 -19.7579 -16.7392 -16.7392 -4.8340 -4.8340 -4.7148 -4.7148 -4.7021 -4.7021 -2.5775 -2.5775 1.6855 1.6855 1.6982 1.6982 6.6129 6.6129 8.2175 8.2175 8.2350 8.2350 10.5917 10.5917 k = 0.0625 0.0220 0.0137 ( 3598 PWs) bands (ev): -47.9099 -47.9099 -21.1055 -21.1055 -19.9580 -19.9580 -19.7906 -19.7906 -19.7579 -19.7579 -16.7382 -16.7382 -4.8451 -4.8451 -4.7143 -4.7143 -4.7016 -4.7016 -2.5627 -2.5627 1.6819 1.6819 1.6946 1.6946 6.6061 6.6061 8.2259 8.2259 8.2434 8.2434 10.6628 10.6628 k = 0.0469 0.0165 0.0103 ( 3622 PWs) bands (ev): -47.9100 -47.9100 -21.1052 -21.1052 -19.9585 -19.9585 -19.7910 -19.7910 -19.7579 -19.7579 -16.7375 -16.7375 -4.8538 -4.8538 -4.7139 -4.7139 -4.7012 -4.7012 -2.5512 -2.5512 1.6791 1.6791 1.6918 1.6918 6.6008 6.6008 8.2325 8.2325 8.2501 8.2501 10.7337 10.7337 k = 0.0312 0.0110 0.0069 ( 3622 PWs) bands (ev): -47.9100 -47.9100 -21.1050 -21.1050 -19.9588 -19.9588 -19.7913 -19.7913 -19.7579 -19.7579 -16.7370 -16.7370 -4.8599 -4.8599 -4.7136 -4.7136 -4.7009 -4.7009 -2.5430 -2.5430 1.6771 1.6771 1.6897 1.6897 6.5970 6.5970 8.2372 8.2372 8.2549 8.2549 10.8012 10.8012 k = 0.0156 0.0055 0.0034 ( 3613 PWs) bands (ev): -47.9099 -47.9099 -21.1049 -21.1049 -19.9589 -19.9589 -19.7914 -19.7914 -19.7579 -19.7579 -16.7366 -16.7366 -4.8636 -4.8636 -4.7134 -4.7134 -4.7007 -4.7007 -2.5380 -2.5380 1.6759 1.6759 1.6885 1.6885 6.5946 6.5946 8.2401 8.2401 8.2578 8.2578 10.8562 10.8562 k = 0.0000 0.0000 0.0000 ( 3631 PWs) bands (ev): -47.9100 -47.9100 -21.1049 -21.1049 -19.9590 -19.9590 -19.7915 -19.7915 -19.7580 -19.7580 -16.7365 -16.7365 -4.8649 -4.8649 -4.7134 -4.7134 -4.7007 -4.7007 -2.5363 -2.5363 1.6755 1.6755 1.6881 1.6881 6.5939 6.5939 8.2411 8.2411 8.2587 8.2587 10.8796 10.8796 k = 0.0000 0.0000 0.0000 ( 3631 PWs) bands (ev): -47.9100 -47.9100 -21.1049 -21.1049 -19.9590 -19.9590 -19.7915 -19.7915 -19.7580 -19.7580 -16.7365 -16.7365 -4.8649 -4.8649 -4.7134 -4.7134 -4.7007 -4.7007 -2.5363 -2.5363 1.6755 1.6755 1.6881 1.6881 6.5939 6.5939 8.2411 8.2411 8.2587 8.2587 10.8796 10.8796 k = 0.0057-0.0071-0.0146 ( 3617 PWs) bands (ev): -47.9099 -47.9099 -21.1048 -21.1048 -19.9589 -19.9589 -19.7915 -19.7915 -19.7579 -19.7579 -16.7365 -16.7365 -4.8655 -4.8655 -4.7132 -4.7132 -4.7006 -4.7006 -2.5363 -2.5363 1.6749 1.6749 1.6875 1.6875 6.5951 6.5951 8.2406 8.2406 8.2582 8.2582 10.8816 10.8816 k = 0.0114-0.0142-0.0292 ( 3619 PWs) bands (ev): -47.9099 -47.9099 -21.1046 -21.1046 -19.9589 -19.9589 -19.7915 -19.7915 -19.7580 -19.7580 -16.7364 -16.7364 -4.8676 -4.8676 -4.7127 -4.7127 -4.7000 -4.7000 -2.5363 -2.5363 1.6728 1.6728 1.6859 1.6859 6.5986 6.5986 8.2389 8.2389 8.2567 8.2567 10.8875 10.8875 k = 0.0171-0.0213-0.0437 ( 3621 PWs) bands (ev): -47.9099 -47.9099 -21.1043 -21.1043 -19.9590 -19.9590 -19.7915 -19.7915 -19.7581 -19.7581 -16.7363 -16.7363 -4.8711 -4.8711 -4.7124 -4.7124 -4.6989 -4.6989 -2.5362 -2.5362 1.6690 1.6690 1.6836 1.6836 6.6045 6.6045 8.2362 8.2362 8.2543 8.2543 10.8974 10.8974 k = 0.0228-0.0284-0.0583 ( 3631 PWs) bands (ev): -47.9099 -47.9099 -21.1038 -21.1038 -19.9590 -19.9590 -19.7915 -19.7915 -19.7583 -19.7583 -16.7361 -16.7361 -4.8759 -4.8759 -4.7124 -4.7124 -4.6968 -4.6968 -2.5360 -2.5360 1.6629 1.6629 1.6811 1.6811 6.6127 6.6127 8.2323 8.2323 8.2513 8.2513 10.9111 10.9111 k = 0.0285-0.0355-0.0729 ( 3627 PWs) bands (ev): -47.9099 -47.9099 -21.1033 -21.1033 -19.9590 -19.9590 -19.7915 -19.7915 -19.7585 -19.7585 -16.7359 -16.7359 -4.8820 -4.8820 -4.7129 -4.7129 -4.6935 -4.6935 -2.5359 -2.5359 1.6545 1.6545 1.6785 1.6785 6.6228 6.6228 8.2273 8.2273 8.2478 8.2478 10.9286 10.9286 k = 0.0342-0.0427-0.0875 ( 3621 PWs) bands (ev): -47.9099 -47.9099 -21.1026 -21.1026 -19.9590 -19.9590 -19.7914 -19.7914 -19.7587 -19.7587 -16.7356 -16.7356 -4.8894 -4.8894 -4.7141 -4.7141 -4.6890 -4.6890 -2.5357 -2.5357 1.6440 1.6440 1.6758 1.6758 6.6348 6.6348 8.2215 8.2215 8.2439 8.2439 10.9497 10.9497 k = 0.0399-0.0498-0.1021 ( 3627 PWs) bands (ev): -47.9099 -47.9099 -21.1018 -21.1018 -19.9590 -19.9590 -19.7915 -19.7915 -19.7589 -19.7589 -16.7352 -16.7352 -4.8980 -4.8980 -4.7158 -4.7158 -4.6835 -4.6835 -2.5355 -2.5355 1.6315 1.6315 1.6729 1.6729 6.6485 6.6485 8.2152 8.2152 8.2396 8.2396 10.9742 10.9742 k = 0.0456-0.0569-0.1166 ( 3627 PWs) bands (ev): -47.9098 -47.9098 -21.1008 -21.1008 -19.9590 -19.9590 -19.7915 -19.7915 -19.7592 -19.7592 -16.7349 -16.7349 -4.9078 -4.9078 -4.7180 -4.7180 -4.6769 -4.6769 -2.5353 -2.5353 1.6172 1.6172 1.6696 1.6696 6.6634 6.6634 8.2087 8.2087 8.2350 8.2350 11.0020 11.0020 k = 0.0513-0.0640-0.1312 ( 3627 PWs) bands (ev): -47.9098 -47.9098 -21.0998 -21.0998 -19.9590 -19.9590 -19.7914 -19.7914 -19.7595 -19.7595 -16.7344 -16.7344 -4.9187 -4.9187 -4.7205 -4.7205 -4.6694 -4.6694 -2.5350 -2.5350 1.6011 1.6011 1.6659 1.6659 6.6793 6.6793 8.2027 8.2027 8.2299 8.2299 11.0330 11.0330 k = 0.0570-0.0711-0.1458 ( 3627 PWs) bands (ev): -47.9098 -47.9098 -21.0986 -21.0986 -19.9590 -19.9590 -19.7914 -19.7914 -19.7599 -19.7599 -16.7340 -16.7340 -4.9307 -4.9307 -4.7235 -4.7235 -4.6609 -4.6609 -2.5348 -2.5348 1.5835 1.5835 1.6619 1.6619 6.6958 6.6958 8.1976 8.1976 8.2244 8.2244 11.0669 11.0669 k = 0.0627-0.0782-0.1604 ( 3627 PWs) bands (ev): -47.9097 -47.9097 -21.0974 -21.0974 -19.9590 -19.9590 -19.7914 -19.7914 -19.7603 -19.7603 -16.7335 -16.7335 -4.9437 -4.9437 -4.7269 -4.7269 -4.6516 -4.6516 -2.5346 -2.5346 1.5644 1.5644 1.6574 1.6574 6.7124 6.7124 8.1939 8.1939 8.2186 8.2186 11.1035 11.1035 k = 0.0684-0.0853-0.1749 ( 3631 PWs) bands (ev): -47.9097 -47.9097 -21.0960 -21.0960 -19.9591 -19.9591 -19.7914 -19.7914 -19.7607 -19.7607 -16.7329 -16.7329 -4.9575 -4.9575 -4.7306 -4.7306 -4.6415 -4.6415 -2.5344 -2.5344 1.5439 1.5439 1.6525 1.6525 6.7288 6.7288 8.1920 8.1920 8.2127 8.2127 11.1427 11.1427 k = 0.0741-0.0924-0.1895 ( 3627 PWs) bands (ev): -47.9096 -47.9096 -21.0946 -21.0946 -19.9591 -19.9591 -19.7914 -19.7914 -19.7611 -19.7611 -16.7323 -16.7323 -4.9722 -4.9722 -4.7347 -4.7347 -4.6306 -4.6306 -2.5342 -2.5342 1.5223 1.5223 1.6471 1.6471 6.7443 6.7443 8.1914 8.1914 8.2077 8.2077 11.1844 11.1844 k = 0.0798-0.0995-0.2041 ( 3633 PWs) bands (ev): -47.9096 -47.9096 -21.0930 -21.0930 -19.9591 -19.9591 -19.7914 -19.7914 -19.7616 -19.7616 -16.7317 -16.7317 -4.9877 -4.9877 -4.7391 -4.7391 -4.6190 -4.6190 -2.5340 -2.5340 1.4995 1.4995 1.6413 1.6413 6.7585 6.7585 8.1891 8.1891 8.2072 8.2072 11.2282 11.2282 k = 0.0855-0.1066-0.2187 ( 3629 PWs) bands (ev): -47.9096 -47.9096 -21.0914 -21.0914 -19.9591 -19.9591 -19.7913 -19.7913 -19.7621 -19.7621 -16.7310 -16.7310 -5.0038 -5.0038 -4.7439 -4.7439 -4.6066 -4.6066 -2.5339 -2.5339 1.4758 1.4758 1.6350 1.6350 6.7710 6.7710 8.1829 8.1829 8.2141 8.2141 11.2740 11.2740 k = 0.0912-0.1137-0.2333 ( 3629 PWs) bands (ev): -47.9095 -47.9095 -21.0897 -21.0897 -19.9591 -19.9591 -19.7913 -19.7913 -19.7626 -19.7626 -16.7304 -16.7304 -5.0205 -5.0205 -4.7490 -4.7490 -4.5935 -4.5935 -2.5339 -2.5339 1.4514 1.4514 1.6281 1.6281 6.7814 6.7814 8.1745 8.1745 8.2271 8.2271 11.3217 11.3217 k = 0.0969-0.1208-0.2478 ( 3631 PWs) bands (ev): -47.9094 -47.9094 -21.0879 -21.0879 -19.9592 -19.9592 -19.7913 -19.7913 -19.7632 -19.7632 -16.7296 -16.7296 -5.0376 -5.0376 -4.7545 -4.7545 -4.5797 -4.5797 -2.5340 -2.5340 1.4262 1.4262 1.6208 1.6208 6.7892 6.7892 8.1649 8.1649 8.2455 8.2455 11.3710 11.3710 k = 0.1026-0.1280-0.2624 ( 3627 PWs) bands (ev): -47.9094 -47.9094 -21.0860 -21.0860 -19.9592 -19.9592 -19.7913 -19.7913 -19.7637 -19.7637 -16.7289 -16.7289 -5.0552 -5.0552 -4.7603 -4.7603 -4.5653 -4.5653 -2.5342 -2.5342 1.4006 1.4006 1.6129 1.6129 6.7942 6.7942 8.1545 8.1545 8.2696 8.2696 11.4219 11.4219 k = 0.1083-0.1351-0.2770 ( 3621 PWs) bands (ev): -47.9093 -47.9093 -21.0841 -21.0841 -19.9593 -19.9593 -19.7912 -19.7912 -19.7643 -19.7643 -16.7281 -16.7281 -5.0730 -5.0730 -4.7665 -4.7665 -4.5504 -4.5504 -2.5344 -2.5344 1.3746 1.3746 1.6046 1.6046 6.7962 6.7962 8.1432 8.1432 8.2994 8.2994 11.4740 11.4740 k = 0.1140-0.1422-0.2916 ( 3619 PWs) bands (ev): -47.9093 -47.9093 -21.0821 -21.0821 -19.9593 -19.9593 -19.7912 -19.7912 -19.7648 -19.7648 -16.7273 -16.7273 -5.0910 -5.0910 -4.7730 -4.7730 -4.5349 -4.5349 -2.5349 -2.5349 1.3483 1.3483 1.5956 1.5956 6.7953 6.7953 8.1312 8.1312 8.3348 8.3348 11.5273 11.5273 k = 0.1197-0.1493-0.3062 ( 3615 PWs) bands (ev): -47.9092 -47.9092 -21.0801 -21.0801 -19.9594 -19.9594 -19.7911 -19.7911 -19.7654 -19.7654 -16.7264 -16.7264 -5.1092 -5.1092 -4.7799 -4.7799 -4.5188 -4.5188 -2.5354 -2.5354 1.3220 1.3220 1.5862 1.5862 6.7914 6.7914 8.1185 8.1185 8.3760 8.3760 11.5816 11.5816 k = 0.1254-0.1564-0.3207 ( 3603 PWs) bands (ev): -47.9091 -47.9091 -21.0780 -21.0780 -19.9594 -19.9594 -19.7910 -19.7910 -19.7660 -19.7660 -16.7256 -16.7256 -5.1273 -5.1273 -4.7871 -4.7871 -4.5023 -4.5023 -2.5362 -2.5362 1.2957 1.2957 1.5762 1.5762 6.7848 6.7848 8.1050 8.1050 8.4227 8.4227 11.6366 11.6366 k = 0.1311-0.1635-0.3353 ( 3609 PWs) bands (ev): -47.9091 -47.9091 -21.0759 -21.0759 -19.9595 -19.9595 -19.7910 -19.7910 -19.7666 -19.7666 -16.7247 -16.7247 -5.1454 -5.1454 -4.7947 -4.7947 -4.4854 -4.4854 -2.5371 -2.5371 1.2695 1.2695 1.5656 1.5656 6.7756 6.7756 8.0908 8.0908 8.4748 8.4748 11.6922 11.6922 k = 0.1368-0.1706-0.3499 ( 3607 PWs) bands (ev): -47.9090 -47.9090 -21.0738 -21.0738 -19.9596 -19.9596 -19.7910 -19.7910 -19.7673 -19.7673 -16.7239 -16.7239 -5.1633 -5.1633 -4.8026 -4.8026 -4.4681 -4.4681 -2.5382 -2.5382 1.2437 1.2437 1.5544 1.5544 6.7642 6.7642 8.0759 8.0759 8.5320 8.5320 11.7482 11.7482 k = 0.1425-0.1777-0.3645 ( 3611 PWs) bands (ev): -47.9089 -47.9089 -21.0716 -21.0716 -19.9597 -19.9597 -19.7910 -19.7910 -19.7680 -19.7680 -16.7230 -16.7230 -5.1809 -5.1809 -4.8109 -4.8109 -4.4504 -4.4504 -2.5395 -2.5395 1.2183 1.2183 1.5426 1.5426 6.7509 6.7509 8.0602 8.0602 8.5939 8.5939 11.8043 11.8043 k = 0.1482-0.1848-0.3790 ( 3611 PWs) bands (ev): -47.9089 -47.9089 -21.0694 -21.0694 -19.9598 -19.9598 -19.7909 -19.7909 -19.7686 -19.7686 -16.7221 -16.7221 -5.1982 -5.1982 -4.8195 -4.8195 -4.4325 -4.4325 -2.5411 -2.5411 1.1934 1.1934 1.5303 1.5303 6.7360 6.7360 8.0438 8.0438 8.6602 8.6602 11.8603 11.8603 k = 0.1539-0.1919-0.3936 ( 3611 PWs) bands (ev): -47.9088 -47.9088 -21.0672 -21.0672 -19.9599 -19.9599 -19.7909 -19.7909 -19.7693 -19.7693 -16.7212 -16.7212 -5.2151 -5.2151 -4.8285 -4.8285 -4.4143 -4.4143 -2.5429 -2.5429 1.1693 1.1693 1.5173 1.5173 6.7198 6.7198 8.0268 8.0268 8.7306 8.7306 11.9159 11.9159 k = 0.1596-0.1990-0.4082 ( 3607 PWs) bands (ev): -47.9087 -47.9087 -21.0650 -21.0650 -19.9600 -19.9600 -19.7908 -19.7908 -19.7699 -19.7699 -16.7203 -16.7203 -5.2315 -5.2315 -4.8378 -4.8378 -4.3958 -4.3958 -2.5450 -2.5450 1.1460 1.1460 1.5038 1.5038 6.7028 6.7028 8.0090 8.0090 8.8047 8.8047 11.9708 11.9708 k = 0.1653-0.2061-0.4228 ( 3611 PWs) bands (ev): -47.9087 -47.9087 -21.0628 -21.0628 -19.9602 -19.9602 -19.7908 -19.7908 -19.7706 -19.7706 -16.7194 -16.7194 -5.2473 -5.2473 -4.8475 -4.8475 -4.3772 -4.3772 -2.5474 -2.5474 1.1235 1.1235 1.4897 1.4897 6.6851 6.6851 7.9905 7.9905 8.8822 8.8822 12.0247 12.0247 k = 0.1710-0.2133-0.4374 ( 3617 PWs) bands (ev): -47.9086 -47.9086 -21.0606 -21.0606 -19.9604 -19.9604 -19.7908 -19.7908 -19.7714 -19.7714 -16.7185 -16.7185 -5.2624 -5.2624 -4.8574 -4.8574 -4.3585 -4.3585 -2.5501 -2.5501 1.1021 1.1021 1.4750 1.4750 6.6672 6.6672 7.9713 7.9713 8.9627 8.9627 12.0035 12.0035 k = 0.1767-0.2204-0.4519 ( 3617 PWs) bands (ev): -47.9086 -47.9086 -21.0585 -21.0585 -19.9605 -19.9605 -19.7907 -19.7907 -19.7720 -19.7720 -16.7176 -16.7176 -5.2769 -5.2769 -4.8677 -4.8677 -4.3397 -4.3397 -2.5532 -2.5532 1.0817 1.0817 1.4597 1.4597 6.6492 6.6492 7.9516 7.9516 9.0459 9.0459 11.9752 11.9752 k = 0.1824-0.2275-0.4665 ( 3619 PWs) bands (ev): -47.9085 -47.9085 -21.0563 -21.0563 -19.9607 -19.9607 -19.7907 -19.7907 -19.7727 -19.7727 -16.7168 -16.7168 -5.2906 -5.2906 -4.8784 -4.8784 -4.3209 -4.3209 -2.5565 -2.5565 1.0626 1.0626 1.4438 1.4438 6.6316 6.6316 7.9311 7.9311 9.1316 9.1316 11.9413 11.9413 k = 0.1881-0.2346-0.4811 ( 3629 PWs) bands (ev): -47.9085 -47.9085 -21.0542 -21.0542 -19.9609 -19.9609 -19.7907 -19.7907 -19.7735 -19.7735 -16.7159 -16.7159 -5.3034 -5.3034 -4.8893 -4.8893 -4.3022 -4.3022 -2.5602 -2.5602 1.0448 1.0448 1.4274 1.4274 6.6143 6.6143 7.9101 7.9101 9.2194 9.2194 11.9037 11.9037 k = 0.1938-0.2417-0.4957 ( 3631 PWs) bands (ev): -47.9084 -47.9084 -21.0521 -21.0521 -19.9611 -19.9611 -19.7906 -19.7906 -19.7742 -19.7742 -16.7151 -16.7151 -5.3153 -5.3153 -4.9005 -4.9005 -4.2834 -4.2834 -2.5642 -2.5642 1.0283 1.0283 1.4104 1.4104 6.5978 6.5978 7.8885 7.8885 9.3090 9.3090 11.8641 11.8641 k = 0.1995-0.2488-0.5103 ( 3629 PWs) bands (ev): -47.9083 -47.9083 -21.0500 -21.0500 -19.9612 -19.9612 -19.7905 -19.7905 -19.7749 -19.7749 -16.7142 -16.7142 -5.3263 -5.3263 -4.9120 -4.9120 -4.2648 -4.2648 -2.5686 -2.5686 1.0132 1.0132 1.3929 1.3929 6.5822 6.5822 7.8664 7.8664 9.4002 9.4002 11.8238 11.8238 k = 0.2052-0.2559-0.5248 ( 3631 PWs) bands (ev): -47.9083 -47.9083 -21.0480 -21.0480 -19.9614 -19.9614 -19.7905 -19.7905 -19.7755 -19.7755 -16.7134 -16.7134 -5.3362 -5.3362 -4.9238 -4.9238 -4.2463 -4.2463 -2.5734 -2.5734 0.9997 0.9997 1.3748 1.3748 6.5675 6.5675 7.8438 7.8438 9.4928 9.4928 11.7838 11.7838 k = 0.2109-0.2630-0.5394 ( 3631 PWs) bands (ev): -47.9082 -47.9082 -21.0461 -21.0461 -19.9616 -19.9616 -19.7904 -19.7904 -19.7762 -19.7762 -16.7126 -16.7126 -5.3452 -5.3452 -4.9359 -4.9359 -4.2281 -4.2281 -2.5786 -2.5786 0.9877 0.9877 1.3563 1.3563 6.5541 6.5541 7.8208 7.8208 9.5864 9.5864 11.7446 11.7446 k = 0.2166-0.2701-0.5540 ( 3631 PWs) bands (ev): -47.9082 -47.9082 -21.0441 -21.0441 -19.9618 -19.9618 -19.7903 -19.7903 -19.7769 -19.7769 -16.7118 -16.7118 -5.3530 -5.3530 -4.9482 -4.9482 -4.2100 -4.2100 -2.5841 -2.5841 0.9774 0.9774 1.3372 1.3372 6.5421 6.5421 7.7973 7.7973 9.6808 9.6808 11.7069 11.7069 k = 0.2223-0.2772-0.5686 ( 3631 PWs) bands (ev): -47.9081 -47.9081 -21.0423 -21.0423 -19.9620 -19.9620 -19.7903 -19.7903 -19.7776 -19.7776 -16.7111 -16.7111 -5.3598 -5.3598 -4.9608 -4.9608 -4.1922 -4.1922 -2.5900 -2.5900 0.9687 0.9687 1.3177 1.3177 6.5314 6.5314 7.7735 7.7735 9.7758 9.7758 11.6710 11.6710 k = 0.2280-0.2843-0.5831 ( 3631 PWs) bands (ev): -47.9081 -47.9081 -21.0405 -21.0405 -19.9622 -19.9622 -19.7902 -19.7902 -19.7783 -19.7783 -16.7103 -16.7103 -5.3654 -5.3654 -4.9736 -4.9736 -4.1748 -4.1748 -2.5963 -2.5963 0.9616 0.9616 1.2977 1.2977 6.5224 6.5224 7.7493 7.7493 9.8710 9.8710 11.6370 11.6370 k = 0.2337-0.2914-0.5977 ( 3631 PWs) bands (ev): -47.9081 -47.9081 -21.0388 -21.0388 -19.9624 -19.9624 -19.7901 -19.7901 -19.7789 -19.7789 -16.7097 -16.7097 -5.3699 -5.3699 -4.9866 -4.9866 -4.1577 -4.1577 -2.6029 -2.6029 0.9563 0.9563 1.2773 1.2773 6.5150 6.5150 7.7249 7.7249 9.9663 9.9663 11.6051 11.6051 k = 0.2394-0.2986-0.6123 ( 3629 PWs) bands (ev): -47.9080 -47.9080 -21.0371 -21.0371 -19.9627 -19.9627 -19.7900 -19.7900 -19.7796 -19.7796 -16.7090 -16.7090 -5.3732 -5.3732 -4.9998 -4.9998 -4.1409 -4.1409 -2.6099 -2.6099 0.9527 0.9527 1.2566 1.2566 6.5094 6.5094 7.7002 7.7002 10.0613 10.0613 11.5755 11.5755 k = 0.2451-0.3057-0.6269 ( 3623 PWs) bands (ev): -47.9080 -47.9080 -21.0355 -21.0355 -19.9628 -19.9628 -19.7900 -19.7900 -19.7802 -19.7802 -16.7083 -16.7083 -5.3752 -5.3752 -5.0132 -5.0132 -4.1246 -4.1246 -2.6173 -2.6173 0.9508 0.9508 1.2354 1.2354 6.5055 6.5055 7.6754 7.6754 10.1558 10.1558 11.5481 11.5481 k = 0.2508-0.3128-0.6415 ( 3625 PWs) bands (ev): -47.9079 -47.9079 -21.0340 -21.0340 -19.9631 -19.9631 -19.7899 -19.7899 -19.7809 -19.7809 -16.7077 -16.7077 -5.3762 -5.3762 -5.0267 -5.0267 -4.1088 -4.1088 -2.6250 -2.6250 0.9506 0.9506 1.2139 1.2139 6.5036 6.5036 7.6504 7.6504 10.2493 10.2493 11.5230 11.5230 k = 0.2565-0.3199-0.6560 ( 3627 PWs) bands (ev): -47.9079 -47.9079 -21.0325 -21.0325 -19.9633 -19.9633 -19.7898 -19.7898 -19.7815 -19.7815 -16.7071 -16.7071 -5.3759 -5.3759 -5.0404 -5.0404 -4.0934 -4.0934 -2.6330 -2.6330 0.9522 0.9522 1.1922 1.1922 6.5035 6.5035 7.6253 7.6253 10.3417 10.3417 11.5003 11.5003 k = 0.2622-0.3270-0.6706 ( 3635 PWs) bands (ev): -47.9079 -47.9079 -21.0312 -21.0312 -19.9636 -19.9636 -19.7898 -19.7898 -19.7821 -19.7821 -16.7066 -16.7066 -5.3744 -5.3744 -5.0542 -5.0542 -4.0785 -4.0785 -2.6413 -2.6413 0.9554 0.9554 1.1701 1.1701 6.5054 6.5054 7.6002 7.6002 10.4325 10.4325 11.4798 11.4798 k = 0.2679-0.3341-0.6852 ( 3637 PWs) bands (ev): -47.9078 -47.9078 -21.0299 -21.0299 -19.9638 -19.9638 -19.7898 -19.7898 -19.7827 -19.7827 -16.7061 -16.7061 -5.3717 -5.3717 -5.0681 -5.0681 -4.0642 -4.0642 -2.6499 -2.6499 0.9604 0.9604 1.1479 1.1479 6.5093 6.5093 7.5751 7.5751 10.5214 10.5214 11.4615 11.4615 k = 0.2736-0.3412-0.6998 ( 3635 PWs) bands (ev): -47.9078 -47.9078 -21.0287 -21.0287 -19.9640 -19.9640 -19.7898 -19.7898 -19.7832 -19.7832 -16.7056 -16.7056 -5.3679 -5.3679 -5.0821 -5.0821 -4.0504 -4.0504 -2.6587 -2.6587 0.9670 0.9670 1.1254 1.1254 6.5152 6.5152 7.5501 7.5501 10.6078 10.6078 11.4454 11.4454 k = 0.2793-0.3483-0.7144 ( 3633 PWs) bands (ev): -47.9078 -47.9078 -21.0275 -21.0275 -19.9643 -19.9643 -19.7898 -19.7898 -19.7837 -19.7837 -16.7051 -16.7051 -5.3629 -5.3629 -5.0962 -5.0962 -4.0371 -4.0371 -2.6678 -2.6678 0.9752 0.9752 1.1029 1.1029 6.5231 6.5231 7.5252 7.5252 10.6915 10.6915 11.4315 11.4315 k = 0.2850-0.3554-0.7289 ( 3631 PWs) bands (ev): -47.9078 -47.9078 -21.0265 -21.0265 -19.9645 -19.9645 -19.7899 -19.7899 -19.7841 -19.7841 -16.7047 -16.7047 -5.3567 -5.3567 -5.1103 -5.1103 -4.0244 -4.0244 -2.6772 -2.6772 0.9849 0.9849 1.0802 1.0802 6.5331 6.5331 7.5004 7.5004 10.7717 10.7717 11.4195 11.4195 k = 0.2906-0.3625-0.7435 ( 3635 PWs) bands (ev): -47.9077 -47.9077 -21.0255 -21.0255 -19.9647 -19.9647 -19.7900 -19.7900 -19.7845 -19.7845 -16.7043 -16.7043 -5.3495 -5.3495 -5.1244 -5.1244 -4.0124 -4.0124 -2.6867 -2.6867 0.9961 0.9961 1.0576 1.0576 6.5451 6.5451 7.4759 7.4759 10.8480 10.8480 11.4095 11.4095 k = 0.2963-0.3696-0.7581 ( 3637 PWs) bands (ev): -47.9077 -47.9077 -21.0246 -21.0246 -19.9650 -19.9650 -19.7902 -19.7902 -19.7848 -19.7848 -16.7040 -16.7040 -5.3412 -5.3412 -5.1385 -5.1385 -4.0009 -4.0009 -2.6963 -2.6963 1.0083 1.0083 1.0354 1.0354 6.5590 6.5590 7.4516 7.4516 10.9197 10.9197 11.4014 11.4014 k = 0.3020-0.3767-0.7727 ( 3639 PWs) bands (ev): -47.9077 -47.9077 -21.0238 -21.0238 -19.9652 -19.9652 -19.7905 -19.7905 -19.7850 -19.7850 -16.7037 -16.7037 -5.3319 -5.3319 -5.1526 -5.1526 -3.9900 -3.9900 -2.7062 -2.7062 1.0095 1.0095 1.0256 1.0256 6.5749 6.5749 7.4275 7.4275 10.9862 10.9862 11.3951 11.3951 k = 0.3077-0.3839-0.7872 ( 3635 PWs) bands (ev): -47.9077 -47.9077 -21.0230 -21.0230 -19.9654 -19.9654 -19.7909 -19.7909 -19.7851 -19.7851 -16.7034 -16.7034 -5.3215 -5.3215 -5.1666 -5.1666 -3.9797 -3.9797 -2.7161 -2.7161 0.9882 0.9882 1.0398 1.0398 6.5927 6.5927 7.4038 7.4038 11.0466 11.0466 11.3905 11.3905 k = 0.3134-0.3910-0.8018 ( 3631 PWs) bands (ev): -47.9077 -47.9077 -21.0224 -21.0224 -19.9657 -19.9657 -19.7913 -19.7913 -19.7851 -19.7851 -16.7031 -16.7031 -5.3103 -5.3103 -5.1805 -5.1805 -3.9700 -3.9700 -2.7260 -2.7260 0.9658 0.9658 1.0564 1.0564 6.6125 6.6125 7.3805 7.3805 11.1001 11.1001 11.3875 11.3875 k = 0.3191-0.3981-0.8164 ( 3631 PWs) bands (ev): -47.9077 -47.9077 -21.0218 -21.0218 -19.9659 -19.9659 -19.7917 -19.7917 -19.7850 -19.7850 -16.7029 -16.7029 -5.2981 -5.2981 -5.1943 -5.1943 -3.9610 -3.9610 -2.7361 -2.7361 0.9434 0.9434 1.0743 1.0743 6.6341 6.6341 7.3575 7.3575 11.1457 11.1457 11.3860 11.3860 k = 0.3248-0.4052-0.8310 ( 3631 PWs) bands (ev): -47.9077 -47.9077 -21.0212 -21.0212 -19.9661 -19.9661 -19.7923 -19.7923 -19.7849 -19.7849 -16.7027 -16.7027 -5.2852 -5.2852 -5.2079 -5.2079 -3.9525 -3.9525 -2.7462 -2.7462 0.9211 0.9211 1.0934 1.0934 6.6575 6.6575 7.3349 7.3349 11.1824 11.1824 11.3859 11.3859 k = 0.3305-0.4123-0.8456 ( 3635 PWs) bands (ev): -47.9077 -47.9077 -21.0208 -21.0208 -19.9664 -19.9664 -19.7928 -19.7928 -19.7848 -19.7848 -16.7025 -16.7025 -5.2715 -5.2715 -5.2213 -5.2213 -3.9446 -3.9446 -2.7562 -2.7562 0.8991 0.8991 1.1135 1.1135 6.6826 6.6826 7.3128 7.3128 11.2091 11.2091 11.3871 11.3871 k = 0.3362-0.4194-0.8601 ( 3637 PWs) bands (ev): -47.9077 -47.9077 -21.0204 -21.0204 -19.9667 -19.9667 -19.7934 -19.7934 -19.7846 -19.7846 -16.7024 -16.7024 -5.2578 -5.2578 -5.2339 -5.2339 -3.9374 -3.9374 -2.7662 -2.7662 0.8773 0.8773 1.1346 1.1346 6.7093 6.7093 7.2912 7.2912 11.2246 11.2246 11.3895 11.3895 k = 0.3419-0.4265-0.8747 ( 3633 PWs) bands (ev): -47.9077 -47.9077 -21.0201 -21.0201 -19.9669 -19.9669 -19.7940 -19.7940 -19.7843 -19.7843 -16.7023 -16.7023 -5.2516 -5.2516 -5.2381 -5.2381 -3.9307 -3.9307 -2.7762 -2.7762 0.8558 0.8558 1.1564 1.1564 6.7377 6.7377 7.2701 7.2701 11.2281 11.2281 11.3930 11.3930 k = 0.3476-0.4336-0.8893 ( 3631 PWs) bands (ev): -47.9077 -47.9077 -21.0198 -21.0198 -19.9671 -19.9671 -19.7945 -19.7945 -19.7840 -19.7840 -16.7022 -16.7022 -5.2624 -5.2624 -5.2245 -5.2245 -3.9245 -3.9245 -2.7860 -2.7860 0.8346 0.8346 1.1790 1.1790 6.7675 6.7675 7.2495 7.2495 11.2188 11.2188 11.3975 11.3975 k = 0.6524-0.2579-0.7795 ( 3631 PWs) bands (ev): -47.9077 -47.9077 -21.0198 -21.0198 -19.9671 -19.9671 -19.7945 -19.7945 -19.7840 -19.7840 -16.7022 -16.7022 -5.2624 -5.2624 -5.2245 -5.2245 -3.9245 -3.9245 -2.7860 -2.7860 0.8346 0.8346 1.1790 1.1790 6.7675 6.7675 7.2495 7.2495 11.2188 11.2188 11.3975 11.3975 k = 0.6467-0.2419-0.7795 ( 3639 PWs) bands (ev): -47.9077 -47.9077 -21.0196 -21.0196 -19.9674 -19.9674 -19.7951 -19.7951 -19.7838 -19.7838 -16.7021 -16.7021 -5.2747 -5.2747 -5.2088 -5.2088 -3.9189 -3.9189 -2.7956 -2.7956 0.8141 0.8141 1.2020 1.2020 6.7983 6.7983 7.2297 7.2297 11.1969 11.1969 11.4028 11.4028 k = 0.6411-0.2258-0.7795 ( 3639 PWs) bands (ev): -47.9077 -47.9077 -21.0195 -21.0195 -19.9676 -19.9676 -19.7957 -19.7957 -19.7835 -19.7835 -16.7021 -16.7021 -5.2869 -5.2869 -5.1924 -5.1924 -3.9139 -3.9139 -2.8051 -2.8051 0.7940 0.7940 1.2254 1.2254 6.8305 6.8305 7.2105 7.2105 11.1630 11.1630 11.4090 11.4090 k = 0.6354-0.2098-0.7795 ( 3635 PWs) bands (ev): -47.9077 -47.9077 -21.0194 -21.0194 -19.9678 -19.9678 -19.7962 -19.7962 -19.7832 -19.7832 -16.7020 -16.7020 -5.2989 -5.2989 -5.1756 -5.1756 -3.9093 -3.9093 -2.8144 -2.8144 0.7743 0.7743 1.2493 1.2493 6.8637 6.8637 7.1919 7.1919 11.1182 11.1182 11.4158 11.4158 k = 0.6298-0.1937-0.7795 ( 3635 PWs) bands (ev): -47.9077 -47.9077 -21.0193 -21.0193 -19.9680 -19.9680 -19.7968 -19.7968 -19.7829 -19.7829 -16.7020 -16.7020 -5.3106 -5.3106 -5.1584 -5.1584 -3.9053 -3.9053 -2.8235 -2.8235 0.7551 0.7551 1.2734 1.2734 6.8980 6.8980 7.1738 7.1738 11.0640 11.0640 11.4231 11.4231 k = 0.6241-0.1776-0.7795 ( 3633 PWs) bands (ev): -47.9077 -47.9077 -21.0193 -21.0193 -19.9683 -19.9683 -19.7973 -19.7973 -19.7826 -19.7826 -16.7021 -16.7021 -5.3220 -5.3220 -5.1411 -5.1411 -3.9016 -3.9016 -2.8324 -2.8324 0.7365 0.7365 1.2977 1.2977 6.9332 6.9332 7.1565 7.1565 11.0021 11.0021 11.4310 11.4310 k = 0.6185-0.1616-0.7795 ( 3637 PWs) bands (ev): -47.9077 -47.9077 -21.0194 -21.0194 -19.9685 -19.9685 -19.7979 -19.7979 -19.7823 -19.7823 -16.7021 -16.7021 -5.3331 -5.3331 -5.1237 -5.1237 -3.8984 -3.8984 -2.8411 -2.8411 0.7185 0.7185 1.3220 1.3220 6.9691 6.9691 7.1398 7.1398 10.9342 10.9342 11.4393 11.4393 k = 0.6129-0.1455-0.7795 ( 3641 PWs) bands (ev): -47.9078 -47.9078 -21.0194 -21.0194 -19.9687 -19.9687 -19.7984 -19.7984 -19.7820 -19.7820 -16.7021 -16.7021 -5.3438 -5.3438 -5.1063 -5.1063 -3.8956 -3.8956 -2.8495 -2.8495 0.7010 0.7010 1.3462 1.3462 7.0056 7.0056 7.1237 7.1237 10.8618 10.8618 11.4478 11.4478 k = 0.6072-0.1295-0.7795 ( 3637 PWs) bands (ev): -47.9078 -47.9078 -21.0195 -21.0195 -19.9689 -19.9689 -19.7989 -19.7989 -19.7816 -19.7816 -16.7022 -16.7022 -5.3541 -5.3541 -5.0889 -5.0889 -3.8932 -3.8932 -2.8576 -2.8576 0.6842 0.6842 1.3702 1.3702 7.0425 7.0425 7.1085 7.1085 10.7864 10.7864 11.4565 11.4565 k = 0.6016-0.1134-0.7795 ( 3631 PWs) bands (ev): -47.9078 -47.9078 -21.0196 -21.0196 -19.9691 -19.9691 -19.7994 -19.7994 -19.7813 -19.7813 -16.7022 -16.7022 -5.3640 -5.3640 -5.0718 -5.0718 -3.8911 -3.8911 -2.8654 -2.8654 0.6680 0.6680 1.3940 1.3940 7.0783 7.0783 7.0955 7.0955 10.7090 10.7090 11.4654 11.4654 k = 0.5959-0.0973-0.7795 ( 3633 PWs) bands (ev): -47.9078 -47.9078 -21.0198 -21.0198 -19.9693 -19.9693 -19.7999 -19.7999 -19.7809 -19.7809 -16.7023 -16.7023 -5.3735 -5.3735 -5.0549 -5.0549 -3.8894 -3.8894 -2.8728 -2.8728 0.6526 0.6526 1.4172 1.4172 7.0785 7.0785 7.1188 7.1188 10.6309 10.6309 11.4743 11.4743 k = 0.5903-0.0813-0.7795 ( 3633 PWs) bands (ev): -47.9078 -47.9078 -21.0199 -21.0199 -19.9695 -19.9695 -19.8003 -19.8003 -19.7806 -19.7806 -16.7023 -16.7023 -5.3826 -5.3826 -5.0383 -5.0383 -3.8879 -3.8879 -2.8800 -2.8800 0.6379 0.6379 1.4400 1.4400 7.0657 7.0657 7.1558 7.1558 10.5527 10.5527 11.4831 11.4831 k = 0.5846-0.0652-0.7795 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0201 -21.0201 -19.9697 -19.9697 -19.8007 -19.8007 -19.7802 -19.7802 -16.7024 -16.7024 -5.3911 -5.3911 -5.0222 -5.0222 -3.8867 -3.8867 -2.8867 -2.8867 0.6239 0.6239 1.4620 1.4620 7.0533 7.0533 7.1930 7.1930 10.4754 10.4754 11.4918 11.4918 k = 0.5790-0.0492-0.7795 ( 3619 PWs) bands (ev): -47.9078 -47.9078 -21.0203 -21.0203 -19.9698 -19.9698 -19.8011 -19.8011 -19.7799 -19.7799 -16.7025 -16.7025 -5.3992 -5.3992 -5.0067 -5.0067 -3.8858 -3.8858 -2.8931 -2.8931 0.6107 0.6107 1.4833 1.4833 7.0416 7.0416 7.2298 7.2298 10.3996 10.3996 11.5003 11.5003 k = 0.5734-0.0331-0.7795 ( 3621 PWs) bands (ev): -47.9078 -47.9078 -21.0204 -21.0204 -19.9700 -19.9700 -19.8015 -19.8015 -19.7796 -19.7796 -16.7026 -16.7026 -5.4069 -5.4069 -4.9917 -4.9917 -3.8850 -3.8850 -2.8991 -2.8991 0.5984 0.5984 1.5037 1.5037 7.0306 7.0306 7.2659 7.2659 10.3260 10.3260 11.5085 11.5085 k = 0.5677-0.0170-0.7795 ( 3617 PWs) bands (ev): -47.9078 -47.9078 -21.0206 -21.0206 -19.9701 -19.9701 -19.8019 -19.8019 -19.7793 -19.7793 -16.7026 -16.7026 -5.4140 -5.4140 -4.9775 -4.9775 -3.8845 -3.8845 -2.9048 -2.9048 0.5868 0.5868 1.5230 1.5230 7.0203 7.0203 7.3011 7.3011 10.2551 10.2551 11.5163 11.5163 k = 0.5621-0.0010-0.7795 ( 3615 PWs) bands (ev): -47.9078 -47.9078 -21.0208 -21.0208 -19.9703 -19.9703 -19.8022 -19.8022 -19.7790 -19.7790 -16.7027 -16.7027 -5.4206 -5.4206 -4.9640 -4.9640 -3.8841 -3.8841 -2.9100 -2.9100 0.5761 0.5761 1.5413 1.5413 7.0109 7.0109 7.3352 7.3352 10.1875 10.1875 11.5237 11.5237 k = 0.5564 0.0151-0.7795 ( 3611 PWs) bands (ev): -47.9079 -47.9079 -21.0210 -21.0210 -19.9704 -19.9704 -19.8025 -19.8025 -19.7787 -19.7787 -16.7028 -16.7028 -5.4266 -5.4266 -4.9515 -4.9515 -3.8838 -3.8838 -2.9148 -2.9148 0.5662 0.5662 1.5583 1.5583 7.0022 7.0022 7.3678 7.3678 10.1237 10.1237 11.5307 11.5307 k = 0.5508 0.0311-0.7795 ( 3609 PWs) bands (ev): -47.9079 -47.9079 -21.0212 -21.0212 -19.9705 -19.9705 -19.8028 -19.8028 -19.7785 -19.7785 -16.7029 -16.7029 -5.4321 -5.4321 -4.9398 -4.9398 -3.8836 -3.8836 -2.9192 -2.9192 0.5573 0.5573 1.5740 1.5740 6.9943 6.9943 7.3987 7.3987 10.0642 10.0642 11.5371 11.5371 k = 0.5451 0.0472-0.7795 ( 3611 PWs) bands (ev): -47.9079 -47.9079 -21.0213 -21.0213 -19.9706 -19.9706 -19.8031 -19.8031 -19.7783 -19.7783 -16.7029 -16.7029 -5.4371 -5.4371 -4.9292 -4.9292 -3.8836 -3.8836 -2.9231 -2.9231 0.5492 0.5492 1.5883 1.5883 6.9873 6.9873 7.4275 7.4275 10.0093 10.0093 11.5429 11.5429 k = 0.5395 0.0633-0.7795 ( 3611 PWs) bands (ev): -47.9079 -47.9079 -21.0215 -21.0215 -19.9707 -19.9707 -19.8033 -19.8033 -19.7781 -19.7781 -16.7030 -16.7030 -5.4415 -5.4415 -4.9197 -4.9197 -3.8836 -3.8836 -2.9266 -2.9266 0.5421 0.5421 1.6012 1.6012 6.9810 6.9810 7.4540 7.4540 9.9597 9.9597 11.5482 11.5482 k = 0.5339 0.0793-0.7795 ( 3607 PWs) bands (ev): -47.9079 -47.9079 -21.0216 -21.0216 -19.9708 -19.9708 -19.8035 -19.8035 -19.7779 -19.7779 -16.7031 -16.7031 -5.4454 -5.4454 -4.9113 -4.9113 -3.8836 -3.8836 -2.9296 -2.9296 0.5359 0.5359 1.6125 1.6125 6.9756 6.9756 7.4778 7.4778 9.9156 9.9156 11.5528 11.5528 k = 0.5282 0.0954-0.7795 ( 3605 PWs) bands (ev): -47.9079 -47.9079 -21.0217 -21.0217 -19.9709 -19.9709 -19.8036 -19.8036 -19.7777 -19.7777 -16.7031 -16.7031 -5.4486 -5.4486 -4.9041 -4.9041 -3.8837 -3.8837 -2.9322 -2.9322 0.5306 0.5306 1.6221 1.6221 6.9710 6.9710 7.4985 7.4985 9.8775 9.8775 11.5568 11.5568 k = 0.5226 0.1114-0.7795 ( 3602 PWs) bands (ev): -47.9079 -47.9079 -21.0218 -21.0218 -19.9709 -19.9709 -19.8038 -19.8038 -19.7776 -19.7776 -16.7031 -16.7031 -5.4513 -5.4513 -4.8982 -4.8982 -3.8838 -3.8838 -2.9343 -2.9343 0.5262 0.5262 1.6301 1.6301 6.9672 6.9672 7.5160 7.5160 9.8458 9.8458 11.5600 11.5600 k = 0.5169 0.1275-0.7795 ( 3604 PWs) bands (ev): -47.9079 -47.9079 -21.0219 -21.0219 -19.9710 -19.9710 -19.8039 -19.8039 -19.7775 -19.7775 -16.7032 -16.7032 -5.4534 -5.4534 -4.8935 -4.8935 -3.8838 -3.8838 -2.9360 -2.9360 0.5229 0.5229 1.6363 1.6363 6.9642 6.9642 7.5299 7.5299 9.8208 9.8208 11.5626 11.5626 k = 0.5113 0.1436-0.7795 ( 3602 PWs) bands (ev): -47.9079 -47.9079 -21.0219 -21.0219 -19.9710 -19.9710 -19.8040 -19.8040 -19.7774 -19.7774 -16.7032 -16.7032 -5.4549 -5.4549 -4.8902 -4.8902 -3.8839 -3.8839 -2.9372 -2.9372 0.5205 0.5205 1.6409 1.6409 6.9621 6.9621 7.5401 7.5401 9.8027 9.8027 11.5644 11.5644 k = 0.5056 0.1596-0.7795 ( 3598 PWs) bands (ev): -47.9079 -47.9079 -21.0220 -21.0220 -19.9710 -19.9710 -19.8040 -19.8040 -19.7774 -19.7774 -16.7032 -16.7032 -5.4558 -5.4558 -4.8881 -4.8881 -3.8839 -3.8839 -2.9379 -2.9379 0.5190 0.5190 1.6436 1.6436 6.9609 6.9609 7.5462 7.5462 9.7918 9.7918 11.5656 11.5656 k = 0.5000 0.1757-0.7795 ( 3604 PWs) bands (ev): -47.9079 -47.9079 -21.0220 -21.0220 -19.9711 -19.9711 -19.8040 -19.8040 -19.7774 -19.7774 -16.7032 -16.7032 -5.4561 -5.4561 -4.8875 -4.8875 -3.8839 -3.8839 -2.9381 -2.9381 0.5185 0.5185 1.6445 1.6445 6.9604 6.9604 7.5483 7.5483 9.7881 9.7881 11.5659 11.5659 k = 0.5000 0.1757-0.7795 ( 3604 PWs) bands (ev): -47.9079 -47.9079 -21.0220 -21.0220 -19.9711 -19.9711 -19.8040 -19.8040 -19.7774 -19.7774 -16.7032 -16.7032 -5.4561 -5.4561 -4.8875 -4.8875 -3.8839 -3.8839 -2.9381 -2.9381 0.5185 0.5185 1.6445 1.6445 6.9604 6.9604 7.5483 7.5483 9.7881 9.7881 11.5659 11.5659 k = 0.5127 0.1801-0.7704 ( 3606 PWs) bands (ev): -47.9079 -47.9079 -21.0220 -21.0220 -19.9710 -19.9710 -19.8040 -19.8040 -19.7774 -19.7774 -16.7033 -16.7033 -5.4561 -5.4561 -4.8874 -4.8874 -3.8839 -3.8839 -2.9384 -2.9384 0.5195 0.5195 1.6441 1.6441 6.9587 6.9587 7.5492 7.5492 9.7884 9.7884 11.5656 11.5656 k = 0.5254 0.1846-0.7612 ( 3604 PWs) bands (ev): -47.9079 -47.9079 -21.0222 -21.0222 -19.9709 -19.9709 -19.8039 -19.8039 -19.7774 -19.7774 -16.7034 -16.7034 -5.4561 -5.4561 -4.8873 -4.8873 -3.8836 -3.8836 -2.9394 -2.9394 0.5224 0.5224 1.6432 1.6432 6.9534 6.9534 7.5520 7.5520 9.7891 9.7891 11.5645 11.5645 k = 0.5381 0.1891-0.7521 ( 3604 PWs) bands (ev): -47.9079 -47.9079 -21.0224 -21.0224 -19.9708 -19.9708 -19.8037 -19.8037 -19.7773 -19.7773 -16.7036 -16.7036 -5.4561 -5.4561 -4.8871 -4.8871 -3.8831 -3.8831 -2.9410 -2.9410 0.5272 0.5272 1.6417 1.6417 6.9447 6.9447 7.5567 7.5567 9.7904 9.7904 11.5628 11.5628 k = 0.5508 0.1935-0.7429 ( 3607 PWs) bands (ev): -47.9079 -47.9079 -21.0228 -21.0228 -19.9706 -19.9706 -19.8035 -19.8035 -19.7773 -19.7773 -16.7039 -16.7039 -5.4561 -5.4561 -4.8867 -4.8867 -3.8826 -3.8826 -2.9430 -2.9430 0.5338 0.5338 1.6397 1.6397 6.9328 6.9328 7.5633 7.5633 9.7920 9.7920 11.5605 11.5605 k = 0.5635 0.1980-0.7338 ( 3605 PWs) bands (ev): -47.9079 -47.9079 -21.0232 -21.0232 -19.9704 -19.9704 -19.8032 -19.8032 -19.7772 -19.7772 -16.7042 -16.7042 -5.4561 -5.4561 -4.8863 -4.8863 -3.8820 -3.8820 -2.9455 -2.9455 0.5422 0.5422 1.6370 1.6370 6.9178 6.9178 7.5716 7.5716 9.7938 9.7938 11.5577 11.5577 k = 0.5762 0.2025-0.7246 ( 3604 PWs) bands (ev): -47.9079 -47.9079 -21.0237 -21.0237 -19.9700 -19.9700 -19.8028 -19.8028 -19.7772 -19.7772 -16.7046 -16.7046 -5.4560 -5.4560 -4.8858 -4.8858 -3.8814 -3.8814 -2.9483 -2.9483 0.5523 0.5523 1.6338 1.6338 6.9000 6.9000 7.5817 7.5817 9.7957 9.7957 11.5545 11.5545 k = 0.5889 0.2069-0.7155 ( 3608 PWs) bands (ev): -47.9079 -47.9079 -21.0243 -21.0243 -19.9697 -19.9697 -19.8024 -19.8024 -19.7771 -19.7771 -16.7051 -16.7051 -5.4560 -5.4560 -4.8853 -4.8853 -3.8811 -3.8811 -2.9512 -2.9512 0.5639 0.5639 1.6301 1.6301 6.8796 6.8796 7.5935 7.5935 9.7976 9.7976 11.5509 11.5509 k = 0.6016 0.2114-0.7063 ( 3613 PWs) bands (ev): -47.9079 -47.9079 -21.0250 -21.0250 -19.9693 -19.9693 -19.8019 -19.8019 -19.7770 -19.7770 -16.7057 -16.7057 -5.4559 -5.4559 -4.8846 -4.8846 -3.8810 -3.8810 -2.9540 -2.9540 0.5770 0.5770 1.6259 1.6259 6.8569 6.8569 7.6068 7.6068 9.7991 9.7991 11.5470 11.5470 k = 0.6143 0.2158-0.6972 ( 3608 PWs) bands (ev): -47.9079 -47.9079 -21.0257 -21.0257 -19.9689 -19.9689 -19.8013 -19.8013 -19.7769 -19.7769 -16.7063 -16.7063 -5.4557 -5.4557 -4.8838 -4.8838 -3.8813 -3.8813 -2.9566 -2.9566 0.5914 0.5914 1.6212 1.6212 6.8324 6.8324 7.6217 7.6217 9.8001 9.8001 11.5427 11.5427 k = 0.6270 0.2203-0.6880 ( 3610 PWs) bands (ev): -47.9079 -47.9079 -21.0265 -21.0265 -19.9684 -19.9684 -19.8007 -19.8007 -19.7768 -19.7768 -16.7069 -16.7069 -5.4555 -5.4555 -4.8830 -4.8830 -3.8822 -3.8822 -2.9588 -2.9588 0.6069 0.6069 1.6161 1.6161 6.8062 6.8062 7.6380 7.6380 9.8003 9.8003 11.5383 11.5383 k = 0.6397 0.2248-0.6789 ( 3612 PWs) bands (ev): -47.9079 -47.9079 -21.0274 -21.0274 -19.9679 -19.9679 -19.8001 -19.8001 -19.7766 -19.7766 -16.7076 -16.7076 -5.4553 -5.4553 -4.8821 -4.8821 -3.8838 -3.8838 -2.9604 -2.9604 0.6233 0.6233 1.6107 1.6107 6.7788 6.7788 7.6556 7.6556 9.7995 9.7995 11.5335 11.5335 k = 0.6524 0.2292-0.6697 ( 3615 PWs) bands (ev): -47.9080 -47.9080 -21.0283 -21.0283 -19.9674 -19.9674 -19.7995 -19.7995 -19.7765 -19.7765 -16.7084 -16.7084 -5.4549 -5.4549 -4.8811 -4.8811 -3.8863 -3.8863 -2.9612 -2.9612 0.6406 0.6406 1.6049 1.6049 6.7506 6.7506 7.6744 7.6744 9.7973 9.7973 11.5286 11.5286 k = 0.6524 0.2292-0.6697 ( 3615 PWs) bands (ev): -47.9080 -47.9080 -21.0283 -21.0283 -19.9674 -19.9674 -19.7995 -19.7995 -19.7765 -19.7765 -16.7084 -16.7084 -5.4549 -5.4549 -4.8811 -4.8811 -3.8863 -3.8863 -2.9612 -2.9612 0.6406 0.6406 1.6049 1.6049 6.7506 6.7506 7.6744 7.6744 9.7973 9.7973 11.5286 11.5286 k = 0.6490 0.2281-0.6528 ( 3616 PWs) bands (ev): -47.9080 -47.9080 -21.0292 -21.0292 -19.9672 -19.9672 -19.7992 -19.7992 -19.7764 -19.7764 -16.7092 -16.7092 -5.4480 -5.4480 -4.8799 -4.8799 -3.8760 -3.8760 -2.9831 -2.9831 0.6553 0.6553 1.6081 1.6081 6.7586 6.7586 7.6743 7.6743 9.7777 9.7777 11.5228 11.5228 k = 0.6457 0.2269-0.6358 ( 3622 PWs) bands (ev): -47.9080 -47.9080 -21.0302 -21.0302 -19.9669 -19.9669 -19.7988 -19.7988 -19.7762 -19.7762 -16.7102 -16.7102 -5.4399 -5.4399 -4.8784 -4.8784 -3.8663 -3.8663 -3.0056 -3.0056 0.6721 0.6721 1.6117 1.6117 6.7679 6.7679 7.6747 7.6747 9.7526 9.7526 11.5027 11.5027 k = 0.6424 0.2257-0.6189 ( 3631 PWs) bands (ev): -47.9080 -47.9080 -21.0314 -21.0314 -19.9666 -19.9666 -19.7985 -19.7985 -19.7760 -19.7760 -16.7114 -16.7114 -5.4307 -5.4307 -4.8766 -4.8766 -3.8570 -3.8570 -3.0287 -3.0287 0.6908 0.6908 1.6157 1.6157 6.7782 6.7782 7.6755 7.6755 9.7219 9.7219 11.4620 11.4620 k = 0.6391 0.2246-0.6019 ( 3631 PWs) bands (ev): -47.9081 -47.9081 -21.0328 -21.0328 -19.9662 -19.9662 -19.7980 -19.7980 -19.7758 -19.7758 -16.7126 -16.7126 -5.4204 -5.4204 -4.8746 -4.8746 -3.8483 -3.8483 -3.0524 -3.0524 0.7115 0.7115 1.6200 1.6200 6.7897 6.7897 7.6768 7.6768 9.6856 9.6856 11.4085 11.4085 k = 0.6358 0.2234-0.5850 ( 3627 PWs) bands (ev): -47.9081 -47.9081 -21.0344 -21.0344 -19.9657 -19.9657 -19.7974 -19.7974 -19.7755 -19.7755 -16.7139 -16.7139 -5.4090 -5.4090 -4.8722 -4.8722 -3.8400 -3.8400 -3.0766 -3.0766 0.7340 0.7340 1.6247 1.6247 6.8022 6.8022 7.6785 7.6785 9.6437 9.6437 11.3503 11.3503 k = 0.6325 0.2222-0.5680 ( 3631 PWs) bands (ev): -47.9081 -47.9081 -21.0361 -21.0361 -19.9653 -19.9653 -19.7969 -19.7969 -19.7752 -19.7752 -16.7153 -16.7153 -5.3965 -5.3965 -4.8697 -4.8697 -3.8322 -3.8322 -3.1012 -3.1012 0.7582 0.7582 1.6297 1.6297 6.8157 6.8157 7.6806 7.6806 9.5963 9.5963 11.2906 11.2906 k = 0.6292 0.2211-0.5511 ( 3631 PWs) bands (ev): -47.9082 -47.9082 -21.0379 -21.0379 -19.9647 -19.9647 -19.7962 -19.7962 -19.7749 -19.7749 -16.7168 -16.7168 -5.3830 -5.3830 -4.8668 -4.8668 -3.8249 -3.8249 -3.1262 -3.1262 0.7841 0.7841 1.6351 1.6351 6.8302 6.8302 7.6832 7.6832 9.5436 9.5436 11.2306 11.2306 k = 0.6259 0.2199-0.5341 ( 3635 PWs) bands (ev): -47.9082 -47.9082 -21.0399 -21.0399 -19.9642 -19.9642 -19.7956 -19.7956 -19.7746 -19.7746 -16.7185 -16.7185 -5.3685 -5.3685 -4.8637 -4.8637 -3.8181 -3.8181 -3.1515 -3.1515 0.8115 0.8115 1.6407 1.6407 6.8455 6.8455 7.6861 7.6861 9.4858 9.4858 11.1706 11.1706 k = 0.6226 0.2187-0.5172 ( 3623 PWs) bands (ev): -47.9083 -47.9083 -21.0421 -21.0421 -19.9635 -19.9635 -19.7948 -19.7948 -19.7742 -19.7742 -16.7202 -16.7202 -5.3531 -5.3531 -4.8605 -4.8605 -3.8117 -3.8117 -3.1770 -3.1770 0.8404 0.8404 1.6467 1.6467 6.8616 6.8616 7.6894 7.6894 9.4235 9.4235 11.1111 11.1111 k = 0.6192 0.2176-0.5003 ( 3625 PWs) bands (ev): -47.9083 -47.9083 -21.0443 -21.0443 -19.9629 -19.9629 -19.7940 -19.7940 -19.7739 -19.7739 -16.7219 -16.7219 -5.3368 -5.3368 -4.8569 -4.8569 -3.8058 -3.8058 -3.2027 -3.2027 0.8706 0.8706 1.6529 1.6529 6.8785 6.8785 7.6931 7.6931 9.3569 9.3569 11.0520 11.0520 k = 0.6159 0.2164-0.4833 ( 3623 PWs) bands (ev): -47.9084 -47.9084 -21.0467 -21.0467 -19.9622 -19.9622 -19.7931 -19.7931 -19.7735 -19.7735 -16.7238 -16.7238 -5.3196 -5.3196 -4.8532 -4.8532 -3.8003 -3.8003 -3.2284 -3.2284 0.9021 0.9021 1.6594 1.6594 6.8960 6.8960 7.6970 7.6970 9.2866 9.2866 10.9935 10.9935 k = 0.6126 0.2153-0.4664 ( 3631 PWs) bands (ev): -47.9084 -47.9084 -21.0492 -21.0492 -19.9615 -19.9615 -19.7923 -19.7923 -19.7731 -19.7731 -16.7258 -16.7258 -5.3016 -5.3016 -4.8494 -4.8494 -3.7953 -3.7953 -3.2542 -3.2542 0.9346 0.9346 1.6661 1.6661 6.9141 6.9141 7.7013 7.7013 9.2132 9.2132 10.9356 10.9356 k = 0.6093 0.2141-0.4494 ( 3624 PWs) bands (ev): -47.9085 -47.9085 -21.0518 -21.0518 -19.9607 -19.9607 -19.7913 -19.7913 -19.7727 -19.7727 -16.7278 -16.7278 -5.2829 -5.2829 -4.8453 -4.8453 -3.7906 -3.7906 -3.2800 -3.2800 0.9682 0.9682 1.6730 1.6730 6.9326 6.9326 7.7059 7.7059 9.1372 9.1372 10.8783 10.8783 k = 0.6060 0.2129-0.4325 ( 3618 PWs) bands (ev): -47.9085 -47.9085 -21.0545 -21.0545 -19.9599 -19.9599 -19.7903 -19.7903 -19.7723 -19.7723 -16.7299 -16.7299 -5.2634 -5.2634 -4.8411 -4.8411 -3.7864 -3.7864 -3.3057 -3.3057 1.0027 1.0027 1.6801 1.6801 6.9515 6.9515 7.7108 7.7108 9.0591 9.0591 10.8217 10.8217 k = 0.6027 0.2118-0.4155 ( 3625 PWs) bands (ev): -47.9086 -47.9086 -21.0572 -21.0572 -19.9592 -19.9592 -19.7893 -19.7893 -19.7719 -19.7719 -16.7321 -16.7321 -5.2433 -5.2433 -4.8368 -4.8368 -3.7826 -3.7826 -3.3312 -3.3312 1.0379 1.0379 1.6874 1.6874 6.9706 6.9706 7.7159 7.7159 8.9796 8.9796 10.7658 10.7658 k = 0.5994 0.2106-0.3986 ( 3622 PWs) bands (ev): -47.9086 -47.9086 -21.0601 -21.0601 -19.9583 -19.9583 -19.7883 -19.7883 -19.7714 -19.7714 -16.7343 -16.7343 -5.2227 -5.2227 -4.8323 -4.8323 -3.7792 -3.7792 -3.3565 -3.3565 1.0739 1.0739 1.6949 1.6949 6.9897 6.9897 7.7212 7.7212 8.8991 8.8991 10.7107 10.7107 k = 0.5961 0.2094-0.3816 ( 3624 PWs) bands (ev): -47.9087 -47.9087 -21.0630 -21.0630 -19.9575 -19.9575 -19.7873 -19.7873 -19.7710 -19.7710 -16.7365 -16.7365 -5.2016 -5.2016 -4.8277 -4.8277 -3.7761 -3.7761 -3.3815 -3.3815 1.1103 1.1103 1.7025 1.7025 7.0087 7.0087 7.7268 7.7268 8.8182 8.8182 10.6563 10.6563 k = 0.5927 0.2083-0.3647 ( 3623 PWs) bands (ev): -47.9088 -47.9088 -21.0659 -21.0659 -19.9567 -19.9567 -19.7862 -19.7862 -19.7705 -19.7705 -16.7388 -16.7388 -5.1800 -5.1800 -4.8231 -4.8231 -3.7735 -3.7735 -3.4061 -3.4061 1.1472 1.1472 1.7101 1.7101 7.0275 7.0275 7.7325 7.7325 8.7375 8.7375 10.6027 10.6027 k = 0.5894 0.2071-0.3477 ( 3624 PWs) bands (ev): -47.9088 -47.9088 -21.0689 -21.0689 -19.9558 -19.9558 -19.7852 -19.7852 -19.7701 -19.7701 -16.7411 -16.7411 -5.1580 -5.1580 -4.8184 -4.8184 -3.7711 -3.7711 -3.4304 -3.4304 1.1844 1.1844 1.7178 1.7178 7.0458 7.0458 7.7384 7.7384 8.6574 8.6574 10.5500 10.5500 k = 0.5861 0.2059-0.3308 ( 3613 PWs) bands (ev): -47.9089 -47.9089 -21.0718 -21.0718 -19.9549 -19.9549 -19.7840 -19.7840 -19.7695 -19.7695 -16.7434 -16.7434 -5.1358 -5.1358 -4.8136 -4.8136 -3.7691 -3.7691 -3.4543 -3.4543 1.2218 1.2218 1.7256 1.7256 7.0634 7.0634 7.7444 7.7444 8.5786 8.5786 10.4981 10.4981 k = 0.5828 0.2048-0.3138 ( 3607 PWs) bands (ev): -47.9089 -47.9089 -21.0748 -21.0748 -19.9540 -19.9540 -19.7829 -19.7829 -19.7690 -19.7690 -16.7457 -16.7457 -5.1133 -5.1133 -4.8088 -4.8088 -3.7674 -3.7674 -3.4776 -3.4776 1.2592 1.2592 1.7334 1.7334 7.0801 7.0801 7.7505 7.7505 8.5015 8.5015 10.4472 10.4472 k = 0.5795 0.2036-0.2969 ( 3603 PWs) bands (ev): -47.9090 -47.9090 -21.0778 -21.0778 -19.9531 -19.9531 -19.7818 -19.7818 -19.7685 -19.7685 -16.7480 -16.7480 -5.0908 -5.0908 -4.8039 -4.8039 -3.7660 -3.7660 -3.5004 -3.5004 1.2965 1.2965 1.7412 1.7412 7.0955 7.0955 7.7566 7.7566 8.4267 8.4267 10.3974 10.3974 k = 0.5762 0.2025-0.2800 ( 3610 PWs) bands (ev): -47.9091 -47.9091 -21.0808 -21.0808 -19.9523 -19.9523 -19.7808 -19.7808 -19.7680 -19.7680 -16.7503 -16.7503 -5.0681 -5.0681 -4.7992 -4.7992 -3.7649 -3.7649 -3.5226 -3.5226 1.3336 1.3336 1.7490 1.7490 7.1094 7.1094 7.7628 7.7628 8.3546 8.3546 10.3485 10.3485 k = 0.5729 0.2013-0.2630 ( 3606 PWs) bands (ev): -47.9091 -47.9091 -21.0838 -21.0838 -19.9515 -19.9515 -19.7797 -19.7797 -19.7675 -19.7675 -16.7526 -16.7526 -5.0455 -5.0455 -4.7944 -4.7944 -3.7641 -3.7641 -3.5442 -3.5442 1.3705 1.3705 1.7566 1.7566 7.1214 7.1214 7.7690 7.7690 8.2860 8.2860 10.3009 10.3009 k = 0.5696 0.2001-0.2461 ( 3598 PWs) bands (ev): -47.9092 -47.9092 -21.0867 -21.0867 -19.9506 -19.9506 -19.7786 -19.7786 -19.7669 -19.7669 -16.7549 -16.7549 -5.0231 -5.0231 -4.7897 -4.7897 -3.7635 -3.7635 -3.5650 -3.5650 1.4068 1.4068 1.7642 1.7642 7.1311 7.1311 7.7753 7.7753 8.2213 8.2213 10.2544 10.2544 k = 0.5662 0.1990-0.2291 ( 3592 PWs) bands (ev): -47.9092 -47.9092 -21.0895 -21.0895 -19.9497 -19.9497 -19.7776 -19.7776 -19.7664 -19.7664 -16.7571 -16.7571 -5.0008 -5.0008 -4.7850 -4.7850 -3.7631 -3.7631 -3.5852 -3.5852 1.4426 1.4426 1.7717 1.7717 7.1381 7.1381 7.7814 7.7814 8.1611 8.1611 10.2092 10.2092 k = 0.5629 0.1978-0.2122 ( 3590 PWs) bands (ev): -47.9093 -47.9093 -21.0923 -21.0923 -19.9489 -19.9489 -19.7766 -19.7766 -19.7658 -19.7658 -16.7593 -16.7593 -4.9788 -4.9788 -4.7804 -4.7804 -3.7630 -3.7630 -3.6046 -3.6046 1.4777 1.4777 1.7790 1.7790 7.1421 7.1421 7.7875 7.7875 8.1058 8.1058 10.1654 10.1654 k = 0.5596 0.1966-0.1952 ( 3596 PWs) bands (ev): -47.9093 -47.9093 -21.0951 -21.0951 -19.9482 -19.9482 -19.7757 -19.7757 -19.7653 -19.7653 -16.7614 -16.7614 -4.9573 -4.9573 -4.7760 -4.7760 -3.7631 -3.7631 -3.6233 -3.6233 1.5119 1.5119 1.7861 1.7861 7.1427 7.1427 7.7935 7.7935 8.0561 8.0561 10.1230 10.1230 k = 0.5563 0.1955-0.1783 ( 3596 PWs) bands (ev): -47.9094 -47.9094 -21.0977 -21.0977 -19.9474 -19.9474 -19.7748 -19.7748 -19.7647 -19.7647 -16.7635 -16.7635 -4.9362 -4.9362 -4.7716 -4.7716 -3.7633 -3.7633 -3.6411 -3.6411 1.5452 1.5452 1.7931 1.7931 7.1396 7.1396 7.7993 7.7993 8.0123 8.0123 10.0822 10.0822 k = 0.5530 0.1943-0.1613 ( 3587 PWs) bands (ev): -47.9094 -47.9094 -21.1003 -21.1003 -19.9467 -19.9467 -19.7739 -19.7739 -19.7641 -19.7641 -16.7655 -16.7655 -4.9156 -4.9156 -4.7674 -4.7674 -3.7638 -3.7638 -3.6581 -3.6581 1.5774 1.5774 1.7998 1.7998 7.1327 7.1327 7.8049 7.8049 7.9746 7.9746 10.0430 10.0430 k = 0.5497 0.1931-0.1444 ( 3590 PWs) bands (ev): -47.9095 -47.9095 -21.1028 -21.1028 -19.9460 -19.9460 -19.7732 -19.7732 -19.7635 -19.7635 -16.7674 -16.7674 -4.8958 -4.8958 -4.7634 -4.7634 -3.7643 -3.7643 -3.6741 -3.6741 1.6083 1.6083 1.8062 1.8062 7.1221 7.1221 7.8104 7.8104 7.9430 7.9430 10.0056 10.0056 k = 0.5464 0.1920-0.1274 ( 3595 PWs) bands (ev): -47.9096 -47.9096 -21.1051 -21.1051 -19.9454 -19.9454 -19.7725 -19.7725 -19.7630 -19.7630 -16.7692 -16.7692 -4.8767 -4.8767 -4.7595 -4.7595 -3.7650 -3.7650 -3.6893 -3.6893 1.6379 1.6379 1.8124 1.8124 7.1080 7.1080 7.8156 7.8156 7.9173 7.9173 9.9699 9.9699 k = 0.5431 0.1908-0.1105 ( 3599 PWs) bands (ev): -47.9096 -47.9096 -21.1073 -21.1073 -19.9448 -19.9448 -19.7718 -19.7718 -19.7624 -19.7624 -16.7710 -16.7710 -4.8584 -4.8584 -4.7558 -4.7558 -3.7658 -3.7658 -3.7036 -3.7036 1.6661 1.6661 1.8182 1.8182 7.0910 7.0910 7.8205 7.8205 7.8972 7.8972 9.9362 9.9362 k = 0.5397 0.1897-0.0936 ( 3597 PWs) bands (ev): -47.9096 -47.9096 -21.1094 -21.1094 -19.9442 -19.9442 -19.7712 -19.7712 -19.7619 -19.7619 -16.7726 -16.7726 -4.8411 -4.8411 -4.7522 -4.7522 -3.7667 -3.7667 -3.7168 -3.7168 1.6927 1.6927 1.8238 1.8238 7.0717 7.0717 7.8250 7.8250 7.8820 7.8820 9.9045 9.9045 k = 0.5364 0.1885-0.0766 ( 3591 PWs) bands (ev): -47.9097 -47.9097 -21.1114 -21.1114 -19.9436 -19.9436 -19.7706 -19.7706 -19.7613 -19.7613 -16.7742 -16.7742 -4.8247 -4.8247 -4.7489 -4.7489 -3.7676 -3.7676 -3.7291 -3.7291 1.7176 1.7176 1.8290 1.8290 7.0509 7.0509 7.8292 7.8292 7.8711 7.8711 9.8749 9.8749 k = 0.5331 0.1873-0.0597 ( 3591 PWs) bands (ev): -47.9097 -47.9097 -21.1132 -21.1132 -19.9431 -19.9431 -19.7701 -19.7701 -19.7608 -19.7608 -16.7756 -16.7756 -4.8095 -4.8095 -4.7458 -4.7458 -3.7685 -3.7685 -3.7404 -3.7404 1.7408 1.7408 1.8338 1.8338 7.0293 7.0293 7.8328 7.8328 7.8639 7.8639 9.8476 9.8476 k = 0.5298 0.1862-0.0427 ( 3591 PWs) bands (ev): -47.9098 -47.9098 -21.1149 -21.1149 -19.9426 -19.9426 -19.7697 -19.7697 -19.7603 -19.7603 -16.7769 -16.7769 -4.7956 -4.7956 -4.7429 -4.7429 -3.7694 -3.7694 -3.7507 -3.7507 1.7620 1.7620 1.8383 1.8383 7.0076 7.0076 7.8359 7.8359 7.8596 7.8596 9.8225 9.8225 k = 0.5265 0.1850-0.0258 ( 3589 PWs) bands (ev): -47.9098 -47.9098 -21.1164 -21.1164 -19.9422 -19.9422 -19.7693 -19.7693 -19.7598 -19.7598 -16.7781 -16.7781 -4.7829 -4.7829 -4.7403 -4.7403 -3.7703 -3.7703 -3.7599 -3.7599 1.7812 1.7812 1.8424 1.8424 6.9865 6.9865 7.8384 7.8384 7.8577 7.8577 9.7998 9.7998 k = 0.5232 0.1838-0.0088 ( 3577 PWs) bands (ev): -47.9098 -47.9098 -21.1177 -21.1177 -19.9418 -19.9418 -19.7689 -19.7689 -19.7593 -19.7593 -16.7792 -16.7792 -4.7716 -4.7716 -4.7377 -4.7377 -3.7712 -3.7712 -3.7681 -3.7681 1.7983 1.7983 1.8462 1.8462 6.9667 6.9667 7.8405 7.8405 7.8575 7.8575 9.7796 9.7796 k = 0.5199 0.1827 0.0081 ( 3579 PWs) bands (ev): -47.9098 -47.9098 -21.1189 -21.1189 -19.9415 -19.9415 -19.7686 -19.7686 -19.7589 -19.7589 -16.7801 -16.7801 -4.7618 -4.7618 -4.7354 -4.7354 -3.7752 -3.7752 -3.7720 -3.7720 1.8131 1.8131 1.8496 1.8496 6.9486 6.9486 7.8422 7.8422 7.8582 7.8582 9.7619 9.7619 k = 0.5166 0.1815 0.0251 ( 3576 PWs) bands (ev): -47.9098 -47.9098 -21.1199 -21.1199 -19.9412 -19.9412 -19.7684 -19.7684 -19.7586 -19.7586 -16.7809 -16.7809 -4.7537 -4.7537 -4.7332 -4.7332 -3.7812 -3.7812 -3.7727 -3.7727 1.8256 1.8256 1.8527 1.8527 6.9326 6.9326 7.8437 7.8437 7.8594 7.8594 9.7468 9.7468 k = 0.5132 0.1803 0.0420 ( 3578 PWs) bands (ev): -47.9099 -47.9099 -21.1207 -21.1207 -19.9409 -19.9409 -19.7682 -19.7682 -19.7583 -19.7583 -16.7815 -16.7815 -4.7473 -4.7473 -4.7310 -4.7310 -3.7862 -3.7862 -3.7733 -3.7733 1.8354 1.8354 1.8557 1.8557 6.9192 6.9192 7.8451 7.8451 7.8606 7.8606 9.7344 9.7344 k = 0.5099 0.1792 0.0590 ( 3578 PWs) bands (ev): -47.9099 -47.9099 -21.1214 -21.1214 -19.9408 -19.9408 -19.7680 -19.7680 -19.7581 -19.7581 -16.7820 -16.7820 -4.7427 -4.7427 -4.7289 -4.7289 -3.7900 -3.7900 -3.7738 -3.7738 1.8427 1.8427 1.8585 1.8585 6.9084 6.9084 7.8462 7.8462 7.8618 7.8618 9.7247 9.7247 k = 0.5066 0.1780 0.0759 ( 3578 PWs) bands (ev): -47.9099 -47.9099 -21.1218 -21.1218 -19.9406 -19.9406 -19.7679 -19.7679 -19.7580 -19.7580 -16.7824 -16.7824 -4.7398 -4.7398 -4.7270 -4.7270 -3.7928 -3.7928 -3.7742 -3.7742 1.8472 1.8472 1.8611 1.8611 6.9006 6.9006 7.8471 7.8471 7.8627 7.8627 9.7177 9.7177 k = 0.5033 0.1768 0.0928 ( 3576 PWs) bands (ev): -47.9099 -47.9099 -21.1221 -21.1221 -19.9406 -19.9406 -19.7678 -19.7678 -19.7579 -19.7579 -16.7826 -16.7826 -4.7382 -4.7382 -4.7257 -4.7257 -3.7944 -3.7944 -3.7744 -3.7744 1.8497 1.8497 1.8631 1.8631 6.8958 6.8958 7.8477 7.8477 7.8633 7.8633 9.7135 9.7135 k = 0.5000 0.1757 0.1098 ( 3576 PWs) bands (ev): -47.9099 -47.9099 -21.1222 -21.1222 -19.9405 -19.9405 -19.7678 -19.7678 -19.7578 -19.7578 -16.7827 -16.7827 -4.7377 -4.7377 -4.7252 -4.7252 -3.7950 -3.7950 -3.7745 -3.7745 1.8504 1.8504 1.8638 1.8638 6.8943 6.8943 7.8479 7.8479 7.8635 7.8635 9.7121 9.7121 k = 0.5000-0.6237-0.3898 ( 3616 PWs) bands (ev): -47.9079 -47.9079 -21.0402 -21.0402 -19.9596 -19.9596 -19.7892 -19.7892 -19.7738 -19.7738 -16.7142 -16.7142 -5.5070 -5.5070 -4.8693 -4.8693 -4.1033 -4.1033 -2.6668 -2.6668 0.8267 0.8267 1.4554 1.4554 6.2042 6.2042 8.0898 8.0898 9.6792 9.6792 11.5098 11.5098 k = 0.5139-0.6157-0.3848 ( 3622 PWs) bands (ev): -47.9079 -47.9079 -21.0402 -21.0402 -19.9596 -19.9596 -19.7893 -19.7893 -19.7738 -19.7738 -16.7142 -16.7142 -5.5069 -5.5069 -4.8694 -4.8694 -4.1026 -4.1026 -2.6677 -2.6677 0.8261 0.8261 1.4559 1.4559 6.2056 6.2056 8.0884 8.0884 9.6801 9.6801 11.5097 11.5097 k = 0.5277-0.6077-0.3798 ( 3622 PWs) bands (ev): -47.9079 -47.9079 -21.0401 -21.0401 -19.9597 -19.9597 -19.7894 -19.7894 -19.7739 -19.7739 -16.7141 -16.7141 -5.5064 -5.5064 -4.8695 -4.8695 -4.1006 -4.1006 -2.6706 -2.6706 0.8246 0.8246 1.4572 1.4572 6.2097 6.2097 8.0845 8.0845 9.6831 9.6831 11.5096 11.5096 k = 0.5416-0.5997-0.3748 ( 3622 PWs) bands (ev): -47.9079 -47.9079 -21.0399 -21.0399 -19.9598 -19.9598 -19.7895 -19.7895 -19.7739 -19.7739 -16.7140 -16.7140 -5.5058 -5.5058 -4.8697 -4.8697 -4.0973 -4.0973 -2.6754 -2.6754 0.8221 0.8221 1.4594 1.4594 6.2166 6.2166 8.0779 8.0779 9.6879 9.6879 11.5093 11.5093 k = 0.5554-0.5917-0.3698 ( 3627 PWs) bands (ev): -47.9079 -47.9079 -21.0396 -21.0396 -19.9600 -19.9600 -19.7897 -19.7897 -19.7740 -19.7740 -16.7139 -16.7139 -5.5048 -5.5048 -4.8700 -4.8700 -4.0927 -4.0927 -2.6820 -2.6820 0.8186 0.8186 1.4625 1.4625 6.2263 6.2263 8.0689 8.0689 9.6945 9.6945 11.5089 11.5089 k = 0.5693-0.5837-0.3648 ( 3632 PWs) bands (ev): -47.9079 -47.9079 -21.0393 -21.0393 -19.9602 -19.9602 -19.7900 -19.7900 -19.7741 -19.7741 -16.7138 -16.7138 -5.5036 -5.5036 -4.8703 -4.8703 -4.0868 -4.0868 -2.6903 -2.6903 0.8142 0.8142 1.4664 1.4664 6.2386 6.2386 8.0574 8.0574 9.7026 9.7026 11.5085 11.5085 k = 0.5831-0.5757-0.3598 ( 3634 PWs) bands (ev): -47.9079 -47.9079 -21.0389 -21.0389 -19.9605 -19.9605 -19.7903 -19.7903 -19.7743 -19.7743 -16.7136 -16.7136 -5.5021 -5.5021 -4.8707 -4.8707 -4.0797 -4.0797 -2.7004 -2.7004 0.8087 0.8087 1.4710 1.4710 6.2536 6.2536 8.0436 8.0436 9.7121 9.7121 11.5079 11.5079 k = 0.5970-0.5678-0.3548 ( 3634 PWs) bands (ev): -47.9079 -47.9079 -21.0384 -21.0384 -19.9608 -19.9608 -19.7907 -19.7907 -19.7744 -19.7744 -16.7134 -16.7134 -5.5003 -5.5003 -4.8712 -4.8712 -4.0715 -4.0715 -2.7120 -2.7120 0.8024 0.8024 1.4765 1.4765 6.2712 6.2712 8.0277 8.0277 9.7226 9.7226 11.5072 11.5072 k = 0.6108-0.5598-0.3498 ( 3636 PWs) bands (ev): -47.9079 -47.9079 -21.0379 -21.0379 -19.9611 -19.9611 -19.7911 -19.7911 -19.7746 -19.7746 -16.7132 -16.7132 -5.4983 -5.4983 -4.8718 -4.8718 -4.0621 -4.0621 -2.7251 -2.7251 0.7952 0.7952 1.4826 1.4826 6.2913 6.2913 8.0097 8.0097 9.7338 9.7338 11.5065 11.5065 k = 0.6247-0.5518-0.3448 ( 3628 PWs) bands (ev): -47.9079 -47.9079 -21.0373 -21.0373 -19.9614 -19.9614 -19.7915 -19.7915 -19.7747 -19.7747 -16.7129 -16.7129 -5.4961 -5.4961 -4.8723 -4.8723 -4.0518 -4.0518 -2.7395 -2.7395 0.7872 0.7872 1.4894 1.4894 6.3139 6.3139 7.9900 7.9900 9.7455 9.7455 11.5057 11.5057 k = 0.6385-0.5438-0.3398 ( 3624 PWs) bands (ev): -47.9079 -47.9079 -21.0367 -21.0367 -19.9618 -19.9618 -19.7920 -19.7920 -19.7749 -19.7749 -16.7126 -16.7126 -5.4936 -5.4936 -4.8730 -4.8730 -4.0405 -4.0405 -2.7551 -2.7551 0.7784 0.7784 1.4968 1.4968 6.3388 6.3388 7.9687 7.9687 9.7571 9.7571 11.5049 11.5049 k = 0.6524-0.5358-0.3349 ( 3626 PWs) bands (ev): -47.9079 -47.9079 -21.0361 -21.0361 -19.9622 -19.9622 -19.7925 -19.7925 -19.7751 -19.7751 -16.7123 -16.7123 -5.4910 -5.4910 -4.8737 -4.8737 -4.0285 -4.0285 -2.7717 -2.7717 0.7688 0.7688 1.5048 1.5048 6.3660 6.3660 7.9460 7.9460 9.7685 9.7685 11.5042 11.5042 k = 0.6662-0.5278-0.3299 ( 3626 PWs) bands (ev): -47.9079 -47.9079 -21.0354 -21.0354 -19.9626 -19.9626 -19.7931 -19.7931 -19.7752 -19.7752 -16.7120 -16.7120 -5.4882 -5.4882 -4.8744 -4.8744 -4.0157 -4.0157 -2.7892 -2.7892 0.7586 0.7586 1.5132 1.5132 6.3952 6.3952 7.9222 7.9222 9.7791 9.7791 11.5036 11.5036 k = 0.6801-0.5198-0.3249 ( 3626 PWs) bands (ev): -47.9079 -47.9079 -21.0347 -21.0347 -19.9631 -19.9631 -19.7937 -19.7937 -19.7754 -19.7754 -16.7117 -16.7117 -5.4852 -5.4852 -4.8751 -4.8751 -4.0024 -4.0024 -2.8073 -2.8073 0.7478 0.7478 1.5220 1.5220 6.4263 6.4263 7.8975 7.8975 9.7887 9.7887 11.5033 11.5033 k = 0.6939-0.5119-0.3199 ( 3621 PWs) bands (ev): -47.9079 -47.9079 -21.0339 -21.0339 -19.9635 -19.9635 -19.7944 -19.7944 -19.7755 -19.7755 -16.7113 -16.7113 -5.4820 -5.4820 -4.8758 -4.8758 -3.9887 -3.9887 -2.8259 -2.8259 0.7365 0.7365 1.5311 1.5311 6.4591 6.4591 7.8721 7.8721 9.7970 9.7970 11.5035 11.5035 k = 0.7078-0.5039-0.3149 ( 3617 PWs) bands (ev): -47.9079 -47.9079 -21.0332 -21.0332 -19.9640 -19.9640 -19.7950 -19.7950 -19.7757 -19.7757 -16.7109 -16.7109 -5.4788 -5.4788 -4.8766 -4.8766 -3.9747 -3.9747 -2.8446 -2.8446 0.7248 0.7248 1.5405 1.5405 6.4933 6.4933 7.8463 7.8463 9.8036 9.8036 11.5042 11.5042 k = 0.7216-0.4959-0.3099 ( 3619 PWs) bands (ev): -47.9079 -47.9079 -21.0324 -21.0324 -19.9645 -19.9645 -19.7957 -19.7957 -19.7758 -19.7758 -16.7105 -16.7105 -5.4754 -5.4754 -4.8773 -4.8773 -3.9606 -3.9606 -2.8634 -2.8634 0.7128 0.7128 1.5499 1.5499 6.5289 6.5289 7.8203 7.8203 9.8084 9.8084 11.5057 11.5057 k = 0.7355-0.4879-0.3049 ( 3621 PWs) bands (ev): -47.9079 -47.9079 -21.0317 -21.0317 -19.9650 -19.9650 -19.7963 -19.7963 -19.7760 -19.7760 -16.7102 -16.7102 -5.4720 -5.4720 -4.8781 -4.8781 -3.9466 -3.9466 -2.8819 -2.8819 0.7006 0.7006 1.5595 1.5595 6.5653 6.5653 7.7944 7.7944 9.8113 9.8113 11.5078 11.5078 k = 0.7493-0.4799-0.2999 ( 3615 PWs) bands (ev): -47.9079 -47.9079 -21.0309 -21.0309 -19.9655 -19.9655 -19.7970 -19.7970 -19.7761 -19.7761 -16.7098 -16.7098 -5.4686 -5.4686 -4.8788 -4.8788 -3.9330 -3.9330 -2.8999 -2.8999 0.6883 0.6883 1.5690 1.5690 6.6025 6.6025 7.7688 7.7688 9.8122 9.8122 11.5109 11.5109 k = 0.7632-0.4719-0.2949 ( 3611 PWs) bands (ev): -47.9079 -47.9079 -21.0302 -21.0302 -19.9660 -19.9660 -19.7976 -19.7976 -19.7762 -19.7762 -16.7094 -16.7094 -5.4651 -5.4651 -4.8794 -4.8794 -3.9199 -3.9199 -2.9171 -2.9171 0.6760 0.6760 1.5784 1.5784 6.6399 6.6399 7.7438 7.7438 9.8111 9.8111 11.5146 11.5146 k = 0.7770-0.4639-0.2899 ( 3615 PWs) bands (ev): -47.9079 -47.9079 -21.0296 -21.0296 -19.9665 -19.9665 -19.7983 -19.7983 -19.7763 -19.7763 -16.7091 -16.7091 -5.4616 -5.4616 -4.8800 -4.8800 -3.9076 -3.9076 -2.9333 -2.9333 0.6639 0.6639 1.5875 1.5875 6.6773 6.6773 7.7196 7.7196 9.8082 9.8082 11.5190 11.5190 k = 0.7909-0.4560-0.2849 ( 3612 PWs) bands (ev): -47.9079 -47.9079 -21.0289 -21.0289 -19.9670 -19.9670 -19.7989 -19.7989 -19.7764 -19.7764 -16.7087 -16.7087 -5.4582 -5.4582 -4.8806 -4.8806 -3.8963 -3.8963 -2.9481 -2.9481 0.6521 0.6521 1.5964 1.5964 6.7144 6.7144 7.6963 7.6963 9.8035 9.8035 11.5238 11.5238 k = 0.8047-0.4480-0.2800 ( 3615 PWs) bands (ev): -47.9080 -47.9080 -21.0283 -21.0283 -19.9674 -19.9674 -19.7995 -19.7995 -19.7765 -19.7765 -16.7084 -16.7084 -5.4549 -5.4549 -4.8811 -4.8811 -3.8863 -3.8863 -2.9612 -2.9612 0.6406 0.6406 1.6049 1.6049 6.7506 6.7506 7.6744 7.6744 9.7973 9.7973 11.5286 11.5286 Writing output data file NaN3.save init_run : 0.11s CPU 0.24s WALL ( 1 calls) electrons : 82.06s CPU 83.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 82.06s CPU 83.32s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 347 calls) cegterg : 73.77s CPU 74.64s WALL ( 361 calls) Called by sum_band: Called by *egterg: h_psi : 56.94s CPU 58.03s WALL ( 5836 calls) s_psi : 0.63s CPU 0.59s WALL ( 5836 calls) g_psi : 0.06s CPU 0.10s WALL ( 5128 calls) cdiaghg : 19.33s CPU 18.96s WALL ( 5475 calls) cegterg:over : 1.57s CPU 1.72s WALL ( 5128 calls) cegterg:upda : 1.20s CPU 1.33s WALL ( 5128 calls) cegterg:last : 0.71s CPU 0.82s WALL ( 956 calls) cdiaghg:chol : 0.82s CPU 0.99s WALL ( 5475 calls) cdiaghg:inve : 0.37s CPU 0.46s WALL ( 5475 calls) cdiaghg:para : 1.15s CPU 1.13s WALL ( 10950 calls) Called by h_psi: h_psi:vloc : 55.24s CPU 56.36s WALL ( 5836 calls) h_psi:vnl : 1.63s CPU 1.62s WALL ( 5836 calls) add_vuspsi : 0.69s CPU 0.68s WALL ( 5836 calls) General routines calbec : 0.94s CPU 0.92s WALL ( 5836 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 52.35s CPU 53.37s WALL ( 385900 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.14s WALL ( 694 calls) Parallel routines fft_scatter : 13.98s CPU 14.18s WALL ( 385923 calls) PWSCF : 1m32.75s CPU 1m55.88s WALL This run was terminated on: 20:59:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=