Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:22:41 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: ./Zr2Sb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 87 72 21 1593 1189 190 Max 88 73 22 1595 1207 191 Sum 3159 2603 765 57393 43123 6861 bravais-lattice index = 14 lattice parameter (alat) = 15.8865 a.u. unit-cell volume = 901.5185 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.886499 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.880167 celldm(5)= -0.880167 celldm(6)= 0.760333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.760333 0.649533 0.000000 ) a(3) = ( -0.880167 -0.324767 0.346169 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.170585 1.444379 ) b(2) = ( 0.000000 1.539568 1.444379 ) b(3) = ( 0.000000 0.000000 2.888758 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 324 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.0267478), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.0534955), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.0802433), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 0.1069911), wk = 0.0030864 k( 6) = ( 0.0000000 0.0000000 0.1337388), wk = 0.0030864 k( 7) = ( 0.0000000 0.0000000 0.1604866), wk = 0.0030864 k( 8) = ( 0.0000000 0.0000000 0.1872343), wk = 0.0030864 k( 9) = ( 0.0000000 0.0000000 0.2139821), wk = 0.0030864 k( 10) = ( 0.0000000 0.0000000 0.2407299), wk = 0.0030864 k( 11) = ( 0.0000000 0.0000000 0.2674776), wk = 0.0030864 k( 12) = ( 0.0000000 0.0000000 0.2942254), wk = 0.0030864 k( 13) = ( 0.0000000 0.0000000 0.3209731), wk = 0.0030864 k( 14) = ( 0.0000000 0.0000000 0.3477209), wk = 0.0030864 k( 15) = ( 0.0000000 0.0000000 0.3744687), wk = 0.0030864 k( 16) = ( 0.0000000 0.0000000 0.4012164), wk = 0.0030864 k( 17) = ( 0.0000000 0.0000000 0.4279642), wk = 0.0030864 k( 18) = ( 0.0000000 0.0000000 0.4547120), wk = 0.0030864 k( 19) = ( 0.0000000 0.0000000 0.4814597), wk = 0.0030864 k( 20) = ( 0.0000000 0.0000000 0.5082075), wk = 0.0030864 k( 21) = ( 0.0000000 0.0000000 0.5349553), wk = 0.0030864 k( 22) = ( 0.0000000 0.0000000 0.5617030), wk = 0.0030864 k( 23) = ( 0.0000000 0.0000000 0.5884508), wk = 0.0030864 k( 24) = ( 0.0000000 0.0000000 0.6151985), wk = 0.0030864 k( 25) = ( 0.0000000 0.0000000 0.6419463), wk = 0.0030864 k( 26) = ( 0.0000000 0.0000000 0.6686941), wk = 0.0030864 k( 27) = ( 0.0000000 0.0000000 0.6954418), wk = 0.0030864 k( 28) = ( 0.0000000 0.0000000 0.7221896), wk = 0.0030864 k( 29) = ( 0.0000000 0.0000000 0.7489374), wk = 0.0030864 k( 30) = ( 0.0000000 0.0000000 0.7756851), wk = 0.0030864 k( 31) = ( 0.0000000 0.0000000 0.8024329), wk = 0.0030864 k( 32) = ( 0.0000000 0.0000000 0.8291807), wk = 0.0030864 k( 33) = ( 0.0000000 0.0000000 0.8559284), wk = 0.0030864 k( 34) = ( 0.0000000 0.0000000 0.8826762), wk = 0.0030864 k( 35) = ( 0.0000000 0.0000000 0.9094239), wk = 0.0030864 k( 36) = ( 0.0000000 0.0000000 0.9361717), wk = 0.0030864 k( 37) = ( 0.0000000 0.0000000 0.9629194), wk = 0.0030864 k( 38) = ( 0.0000000 0.0000000 0.9896672), wk = 0.0030864 k( 39) = ( 0.0000000 0.0000000 1.0164150), wk = 0.0030864 k( 40) = ( 0.0000000 0.0000000 1.0431627), wk = 0.0030864 k( 41) = ( 0.0000000 0.0000000 1.0699105), wk = 0.0030864 k( 42) = ( 0.0000000 0.0000000 1.0966583), wk = 0.0030864 k( 43) = ( 0.0000000 0.0000000 1.1234060), wk = 0.0030864 k( 44) = ( 0.0000000 0.0000000 1.1501538), wk = 0.0030864 k( 45) = ( 0.0000000 0.0000000 1.1769016), wk = 0.0030864 k( 46) = ( 0.0000000 0.0000000 1.2036493), wk = 0.0030864 k( 47) = ( 0.0000000 0.0000000 1.2303971), wk = 0.0030864 k( 48) = ( 0.0000000 0.0000000 1.2571449), wk = 0.0030864 k( 49) = ( 0.0000000 0.0000000 1.2838926), wk = 0.0030864 k( 50) = ( 0.0000000 0.0000000 1.3106404), wk = 0.0030864 k( 51) = ( 0.0000000 0.0000000 1.3373881), wk = 0.0030864 k( 52) = ( 0.0000000 0.0000000 1.3641359), wk = 0.0030864 k( 53) = ( 0.0000000 0.0000000 1.3908837), wk = 0.0030864 k( 54) = ( 0.0000000 0.0000000 1.4176314), wk = 0.0030864 k( 55) = ( 0.0000000 0.0000000 1.4443792), wk = 0.0030864 k( 56) = ( 0.0000000 0.0000000 1.4443792), wk = 0.0030864 k( 57) = ( -0.0085093 0.0230614 1.4443792), wk = 0.0030864 k( 58) = ( -0.0170186 0.0461229 1.4443792), wk = 0.0030864 k( 59) = ( -0.0255278 0.0691843 1.4443792), wk = 0.0030864 k( 60) = ( -0.0340371 0.0922457 1.4443792), wk = 0.0030864 k( 61) = ( -0.0340371 0.0922457 1.4443792), wk = 0.0030864 k( 62) = ( -0.0405088 0.1097850 1.4256840), wk = 0.0030864 k( 63) = ( -0.0469805 0.1273244 1.4069888), wk = 0.0030864 k( 64) = ( -0.0534522 0.1448637 1.3882936), wk = 0.0030864 k( 65) = ( -0.0599239 0.1624030 1.3695984), wk = 0.0030864 k( 66) = ( -0.0663956 0.1799423 1.3509032), wk = 0.0030864 k( 67) = ( -0.0728673 0.1974816 1.3322080), wk = 0.0030864 k( 68) = ( -0.0793391 0.2150209 1.3135128), wk = 0.0030864 k( 69) = ( -0.0858108 0.2325602 1.2948176), wk = 0.0030864 k( 70) = ( -0.0922825 0.2500995 1.2761224), wk = 0.0030864 k( 71) = ( -0.0987542 0.2676389 1.2574272), wk = 0.0030864 k( 72) = ( -0.1052259 0.2851781 1.2387320), wk = 0.0030864 k( 73) = ( -0.1116976 0.3027175 1.2200368), wk = 0.0030864 k( 74) = ( -0.1181693 0.3202568 1.2013416), wk = 0.0030864 k( 75) = ( -0.1246410 0.3377961 1.1826464), wk = 0.0030864 k( 76) = ( -0.1311127 0.3553354 1.1639512), wk = 0.0030864 k( 77) = ( -0.1375844 0.3728747 1.1452560), wk = 0.0030864 k( 78) = ( -0.1440561 0.3904140 1.1265608), wk = 0.0030864 k( 79) = ( -0.1505278 0.4079533 1.1078656), wk = 0.0030864 k( 80) = ( -0.1569995 0.4254926 1.0891704), wk = 0.0030864 k( 81) = ( -0.1634712 0.4430319 1.0704752), wk = 0.0030864 k( 82) = ( -0.1699430 0.4605713 1.0517801), wk = 0.0030864 k( 83) = ( -0.1764147 0.4781106 1.0330848), wk = 0.0030864 k( 84) = ( -0.1828864 0.4956499 1.0143896), wk = 0.0030864 k( 85) = ( -0.1893581 0.5131892 0.9956945), wk = 0.0030864 k( 86) = ( -0.1958298 0.5307285 0.9769993), wk = 0.0030864 k( 87) = ( -0.2023015 0.5482678 0.9583040), wk = 0.0030864 k( 88) = ( -0.2087732 0.5658071 0.9396089), wk = 0.0030864 k( 89) = ( -0.2152449 0.5833464 0.9209137), wk = 0.0030864 k( 90) = ( -0.2217166 0.6008858 0.9022185), wk = 0.0030864 k( 91) = ( -0.2281883 0.6184250 0.8835233), wk = 0.0030864 k( 92) = ( -0.2346600 0.6359644 0.8648281), wk = 0.0030864 k( 93) = ( -0.2411317 0.6535037 0.8461329), wk = 0.0030864 k( 94) = ( -0.2476034 0.6710430 0.8274377), wk = 0.0030864 k( 95) = ( -0.2540751 0.6885823 0.8087425), wk = 0.0030864 k( 96) = ( -0.2605468 0.7061216 0.7900473), wk = 0.0030864 k( 97) = ( -0.2670186 0.7236609 0.7713521), wk = 0.0030864 k( 98) = ( -0.2670186 0.7236609 0.7713521), wk = 0.0030864 k( 99) = ( -0.2605059 0.7060107 0.7525386), wk = 0.0030864 k( 100) = ( -0.2539933 0.6883604 0.7337252), wk = 0.0030864 k( 101) = ( -0.2474806 0.6707101 0.7149117), wk = 0.0030864 k( 102) = ( -0.2409680 0.6530598 0.6960982), wk = 0.0030864 k( 103) = ( -0.2344553 0.6354096 0.6772848), wk = 0.0030864 k( 104) = ( -0.2279427 0.6177593 0.6584713), wk = 0.0030864 k( 105) = ( -0.2214300 0.6001091 0.6396578), wk = 0.0030864 k( 106) = ( -0.2149174 0.5824588 0.6208444), wk = 0.0030864 k( 107) = ( -0.2084047 0.5648085 0.6020309), wk = 0.0030864 k( 108) = ( -0.2018921 0.5471583 0.5832174), wk = 0.0030864 k( 109) = ( -0.1953794 0.5295080 0.5644040), wk = 0.0030864 k( 110) = ( -0.1888668 0.5118577 0.5455905), wk = 0.0030864 k( 111) = ( -0.1823541 0.4942074 0.5267770), wk = 0.0030864 k( 112) = ( -0.1758415 0.4765572 0.5079636), wk = 0.0030864 k( 113) = ( -0.1693288 0.4589069 0.4891501), wk = 0.0030864 k( 114) = ( -0.1628162 0.4412567 0.4703366), wk = 0.0030864 k( 115) = ( -0.1563035 0.4236064 0.4515232), wk = 0.0030864 k( 116) = ( -0.1497909 0.4059561 0.4327097), wk = 0.0030864 k( 117) = ( -0.1432782 0.3883059 0.4138962), wk = 0.0030864 k( 118) = ( -0.1367656 0.3706556 0.3950828), wk = 0.0030864 k( 119) = ( -0.1302530 0.3530053 0.3762693), wk = 0.0030864 k( 120) = ( -0.1237403 0.3353551 0.3574559), wk = 0.0030864 k( 121) = ( -0.1172277 0.3177048 0.3386424), wk = 0.0030864 k( 122) = ( -0.1107150 0.3000545 0.3198289), wk = 0.0030864 k( 123) = ( -0.1042024 0.2824043 0.3010154), wk = 0.0030864 k( 124) = ( -0.0976897 0.2647540 0.2822020), wk = 0.0030864 k( 125) = ( -0.0911771 0.2471037 0.2633885), wk = 0.0030864 k( 126) = ( -0.0846644 0.2294535 0.2445751), wk = 0.0030864 k( 127) = ( -0.0781518 0.2118032 0.2257616), wk = 0.0030864 k( 128) = ( -0.0716391 0.1941529 0.2069481), wk = 0.0030864 k( 129) = ( -0.0651265 0.1765027 0.1881347), wk = 0.0030864 k( 130) = ( -0.0586138 0.1588524 0.1693212), wk = 0.0030864 k( 131) = ( -0.0521012 0.1412021 0.1505077), wk = 0.0030864 k( 132) = ( -0.0455885 0.1235519 0.1316942), wk = 0.0030864 k( 133) = ( -0.0390759 0.1059016 0.1128808), wk = 0.0030864 k( 134) = ( -0.0325632 0.0882513 0.0940673), wk = 0.0030864 k( 135) = ( -0.0260506 0.0706011 0.0752539), wk = 0.0030864 k( 136) = ( -0.0195379 0.0529508 0.0564404), wk = 0.0030864 k( 137) = ( -0.0130253 0.0353005 0.0376269), wk = 0.0030864 k( 138) = ( -0.0065127 0.0176503 0.0188135), wk = 0.0030864 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 141) = ( 0.0250000 0.0092246 0.0000000), wk = 0.0030864 k( 142) = ( 0.0500000 0.0184491 0.0000000), wk = 0.0030864 k( 143) = ( 0.0750000 0.0276737 0.0000000), wk = 0.0030864 k( 144) = ( 0.1000000 0.0368983 0.0000000), wk = 0.0030864 k( 145) = ( 0.1250000 0.0461229 0.0000000), wk = 0.0030864 k( 146) = ( 0.1500000 0.0553474 0.0000000), wk = 0.0030864 k( 147) = ( 0.1750000 0.0645720 0.0000000), wk = 0.0030864 k( 148) = ( 0.2000000 0.0737966 0.0000000), wk = 0.0030864 k( 149) = ( 0.2250000 0.0830212 0.0000000), wk = 0.0030864 k( 150) = ( 0.2500000 0.0922457 0.0000000), wk = 0.0030864 k( 151) = ( 0.2750000 0.1014703 0.0000000), wk = 0.0030864 k( 152) = ( 0.3000000 0.1106949 0.0000000), wk = 0.0030864 k( 153) = ( 0.3250000 0.1199195 0.0000000), wk = 0.0030864 k( 154) = ( 0.3500000 0.1291440 0.0000000), wk = 0.0030864 k( 155) = ( 0.3750000 0.1383686 0.0000000), wk = 0.0030864 k( 156) = ( 0.4000000 0.1475932 0.0000000), wk = 0.0030864 k( 157) = ( 0.4250000 0.1568178 0.0000000), wk = 0.0030864 k( 158) = ( 0.4500000 0.1660423 0.0000000), wk = 0.0030864 k( 159) = ( 0.4750000 0.1752669 0.0000000), wk = 0.0030864 k( 160) = ( 0.5000000 0.1844915 0.0000000), wk = 0.0030864 k( 161) = ( 0.5000000 0.1844915 0.0000000), wk = 0.0030864 k( 162) = ( 0.4935283 0.2020308 0.0186952), wk = 0.0030864 k( 163) = ( 0.4870566 0.2195701 0.0373904), wk = 0.0030864 k( 164) = ( 0.4805849 0.2371094 0.0560856), wk = 0.0030864 k( 165) = ( 0.4741132 0.2546487 0.0747808), wk = 0.0030864 k( 166) = ( 0.4676415 0.2721880 0.0934760), wk = 0.0030864 k( 167) = ( 0.4611698 0.2897273 0.1121712), wk = 0.0030864 k( 168) = ( 0.4546981 0.3072667 0.1308664), wk = 0.0030864 k( 169) = ( 0.4482263 0.3248060 0.1495616), wk = 0.0030864 k( 170) = ( 0.4417546 0.3423453 0.1682568), wk = 0.0030864 k( 171) = ( 0.4352829 0.3598846 0.1869520), wk = 0.0030864 k( 172) = ( 0.4288112 0.3774239 0.2056472), wk = 0.0030864 k( 173) = ( 0.4223395 0.3949632 0.2243424), wk = 0.0030864 k( 174) = ( 0.4158678 0.4125025 0.2430376), wk = 0.0030864 k( 175) = ( 0.4093961 0.4300418 0.2617328), wk = 0.0030864 k( 176) = ( 0.4029244 0.4475811 0.2804280), wk = 0.0030864 k( 177) = ( 0.3964527 0.4651205 0.2991232), wk = 0.0030864 k( 178) = ( 0.3899810 0.4826598 0.3178184), wk = 0.0030864 k( 179) = ( 0.3835093 0.5001991 0.3365135), wk = 0.0030864 k( 180) = ( 0.3770376 0.5177384 0.3552087), wk = 0.0030864 k( 181) = ( 0.3705659 0.5352777 0.3739040), wk = 0.0030864 k( 182) = ( 0.3640942 0.5528170 0.3925991), wk = 0.0030864 k( 183) = ( 0.3576224 0.5703563 0.4112943), wk = 0.0030864 k( 184) = ( 0.3511507 0.5878956 0.4299895), wk = 0.0030864 k( 185) = ( 0.3446790 0.6054349 0.4486847), wk = 0.0030864 k( 186) = ( 0.3382073 0.6229742 0.4673799), wk = 0.0030864 k( 187) = ( 0.3317356 0.6405136 0.4860751), wk = 0.0030864 k( 188) = ( 0.3252639 0.6580529 0.5047703), wk = 0.0030864 k( 189) = ( 0.3187922 0.6755922 0.5234655), wk = 0.0030864 k( 190) = ( 0.3123205 0.6931315 0.5421607), wk = 0.0030864 k( 191) = ( 0.3058488 0.7106708 0.5608559), wk = 0.0030864 k( 192) = ( 0.2993771 0.7282101 0.5795511), wk = 0.0030864 k( 193) = ( 0.2929054 0.7457494 0.5982463), wk = 0.0030864 k( 194) = ( 0.2864337 0.7632887 0.6169415), wk = 0.0030864 k( 195) = ( 0.2799620 0.7808280 0.6356367), wk = 0.0030864 k( 196) = ( 0.2734903 0.7983674 0.6543319), wk = 0.0030864 k( 197) = ( 0.2670186 0.8159067 0.6730271), wk = 0.0030864 k( 198) = ( 0.2670186 0.8159067 0.6730271), wk = 0.0030864 k( 199) = ( 0.2427441 0.8117137 0.6774964), wk = 0.0030864 k( 200) = ( 0.2184697 0.8075207 0.6819657), wk = 0.0030864 k( 201) = ( 0.1941953 0.8033277 0.6864351), wk = 0.0030864 k( 202) = ( 0.1699209 0.7991347 0.6909044), wk = 0.0030864 k( 203) = ( 0.1456465 0.7949417 0.6953737), wk = 0.0030864 k( 204) = ( 0.1213721 0.7907487 0.6998430), wk = 0.0030864 k( 205) = ( 0.0970977 0.7865557 0.7043123), wk = 0.0030864 k( 206) = ( 0.0728232 0.7823628 0.7087816), wk = 0.0030864 k( 207) = ( 0.0485488 0.7781698 0.7132510), wk = 0.0030864 k( 208) = ( 0.0242744 0.7739768 0.7177203), wk = 0.0030864 k( 209) = ( 0.0000000 0.7697838 0.7221896), wk = 0.0030864 k( 210) = ( 0.0000000 0.7697838 0.7221896), wk = 0.0030864 k( 211) = ( 0.0064103 0.7524110 0.7407073), wk = 0.0030864 k( 212) = ( 0.0128205 0.7350383 0.7592249), wk = 0.0030864 k( 213) = ( 0.0192308 0.7176655 0.7777426), wk = 0.0030864 k( 214) = ( 0.0256410 0.7002927 0.7962603), wk = 0.0030864 k( 215) = ( 0.0320513 0.6829199 0.8147780), wk = 0.0030864 k( 216) = ( 0.0384615 0.6655472 0.8332957), wk = 0.0030864 k( 217) = ( 0.0448718 0.6481744 0.8518134), wk = 0.0030864 k( 218) = ( 0.0512821 0.6308016 0.8703310), wk = 0.0030864 k( 219) = ( 0.0576923 0.6134288 0.8888487), wk = 0.0030864 k( 220) = ( 0.0641026 0.5960561 0.9073664), wk = 0.0030864 k( 221) = ( 0.0705128 0.5786833 0.9258841), wk = 0.0030864 k( 222) = ( 0.0769231 0.5613105 0.9444018), wk = 0.0030864 k( 223) = ( 0.0833333 0.5439378 0.9629194), wk = 0.0030864 k( 224) = ( 0.0897436 0.5265650 0.9814371), wk = 0.0030864 k( 225) = ( 0.0961538 0.5091922 0.9999548), wk = 0.0030864 k( 226) = ( 0.1025641 0.4918195 1.0184725), wk = 0.0030864 k( 227) = ( 0.1089744 0.4744467 1.0369902), wk = 0.0030864 k( 228) = ( 0.1153846 0.4570739 1.0555079), wk = 0.0030864 k( 229) = ( 0.1217949 0.4397012 1.0740255), wk = 0.0030864 k( 230) = ( 0.1282051 0.4223284 1.0925432), wk = 0.0030864 k( 231) = ( 0.1346154 0.4049556 1.1110609), wk = 0.0030864 k( 232) = ( 0.1410256 0.3875828 1.1295786), wk = 0.0030864 k( 233) = ( 0.1474359 0.3702101 1.1480963), wk = 0.0030864 k( 234) = ( 0.1538461 0.3528373 1.1666139), wk = 0.0030864 k( 235) = ( 0.1602564 0.3354645 1.1851316), wk = 0.0030864 k( 236) = ( 0.1666667 0.3180917 1.2036493), wk = 0.0030864 k( 237) = ( 0.1730769 0.3007190 1.2221670), wk = 0.0030864 k( 238) = ( 0.1794872 0.2833462 1.2406847), wk = 0.0030864 k( 239) = ( 0.1858974 0.2659734 1.2592024), wk = 0.0030864 k( 240) = ( 0.1923077 0.2486007 1.2777200), wk = 0.0030864 k( 241) = ( 0.1987180 0.2312279 1.2962377), wk = 0.0030864 k( 242) = ( 0.2051282 0.2138551 1.3147554), wk = 0.0030864 k( 243) = ( 0.2115385 0.1964824 1.3332731), wk = 0.0030864 k( 244) = ( 0.2179487 0.1791096 1.3517908), wk = 0.0030864 k( 245) = ( 0.2243590 0.1617368 1.3703084), wk = 0.0030864 k( 246) = ( 0.2307692 0.1443641 1.3888261), wk = 0.0030864 k( 247) = ( 0.2371795 0.1269913 1.4073438), wk = 0.0030864 k( 248) = ( 0.2435897 0.1096185 1.4258615), wk = 0.0030864 k( 249) = ( 0.2500000 0.0922457 1.4443792), wk = 0.0030864 k( 250) = ( 0.2500000 0.0922457 1.4443792), wk = 0.0030864 k( 251) = ( 0.2727273 0.1006317 1.4354405), wk = 0.0030864 k( 252) = ( 0.2954545 0.1090177 1.4265019), wk = 0.0030864 k( 253) = ( 0.3181818 0.1174037 1.4175633), wk = 0.0030864 k( 254) = ( 0.3409091 0.1257896 1.4086246), wk = 0.0030864 k( 255) = ( 0.3636364 0.1341756 1.3996860), wk = 0.0030864 k( 256) = ( 0.3863636 0.1425616 1.3907474), wk = 0.0030864 k( 257) = ( 0.4090909 0.1509476 1.3818087), wk = 0.0030864 k( 258) = ( 0.4318182 0.1593336 1.3728701), wk = 0.0030864 k( 259) = ( 0.4545455 0.1677195 1.3639315), wk = 0.0030864 k( 260) = ( 0.4772727 0.1761055 1.3549929), wk = 0.0030864 k( 261) = ( 0.5000000 0.1844915 1.3460542), wk = 0.0030864 k( 262) = ( 0.5000000 0.1844915 1.3460542), wk = 0.0030864 k( 263) = ( 0.5000000 0.1844915 1.3196610), wk = 0.0030864 k( 264) = ( 0.5000000 0.1844915 1.2932678), wk = 0.0030864 k( 265) = ( 0.5000000 0.1844915 1.2668745), wk = 0.0030864 k( 266) = ( 0.5000000 0.1844915 1.2404813), wk = 0.0030864 k( 267) = ( 0.5000000 0.1844915 1.2140881), wk = 0.0030864 k( 268) = ( 0.5000000 0.1844915 1.1876949), wk = 0.0030864 k( 269) = ( 0.5000000 0.1844915 1.1613017), wk = 0.0030864 k( 270) = ( 0.5000000 0.1844915 1.1349084), wk = 0.0030864 k( 271) = ( 0.5000000 0.1844915 1.1085152), wk = 0.0030864 k( 272) = ( 0.5000000 0.1844915 1.0821220), wk = 0.0030864 k( 273) = ( 0.5000000 0.1844915 1.0557288), wk = 0.0030864 k( 274) = ( 0.5000000 0.1844915 1.0293356), wk = 0.0030864 k( 275) = ( 0.5000000 0.1844915 1.0029424), wk = 0.0030864 k( 276) = ( 0.5000000 0.1844915 0.9765491), wk = 0.0030864 k( 277) = ( 0.5000000 0.1844915 0.9501559), wk = 0.0030864 k( 278) = ( 0.5000000 0.1844915 0.9237627), wk = 0.0030864 k( 279) = ( 0.5000000 0.1844915 0.8973695), wk = 0.0030864 k( 280) = ( 0.5000000 0.1844915 0.8709762), wk = 0.0030864 k( 281) = ( 0.5000000 0.1844915 0.8445830), wk = 0.0030864 k( 282) = ( 0.5000000 0.1844915 0.8181898), wk = 0.0030864 k( 283) = ( 0.5000000 0.1844915 0.7917966), wk = 0.0030864 k( 284) = ( 0.5000000 0.1844915 0.7654034), wk = 0.0030864 k( 285) = ( 0.5000000 0.1844915 0.7390101), wk = 0.0030864 k( 286) = ( 0.5000000 0.1844915 0.7126169), wk = 0.0030864 k( 287) = ( 0.5000000 0.1844915 0.6862237), wk = 0.0030864 k( 288) = ( 0.5000000 0.1844915 0.6598305), wk = 0.0030864 k( 289) = ( 0.5000000 0.1844915 0.6334373), wk = 0.0030864 k( 290) = ( 0.5000000 0.1844915 0.6070441), wk = 0.0030864 k( 291) = ( 0.5000000 0.1844915 0.5806508), wk = 0.0030864 k( 292) = ( 0.5000000 0.1844915 0.5542576), wk = 0.0030864 k( 293) = ( 0.5000000 0.1844915 0.5278644), wk = 0.0030864 k( 294) = ( 0.5000000 0.1844915 0.5014712), wk = 0.0030864 k( 295) = ( 0.5000000 0.1844915 0.4750780), wk = 0.0030864 k( 296) = ( 0.5000000 0.1844915 0.4486847), wk = 0.0030864 k( 297) = ( 0.5000000 0.1844915 0.4222915), wk = 0.0030864 k( 298) = ( 0.5000000 0.1844915 0.3958983), wk = 0.0030864 k( 299) = ( 0.5000000 0.1844915 0.3695051), wk = 0.0030864 k( 300) = ( 0.5000000 0.1844915 0.3431118), wk = 0.0030864 k( 301) = ( 0.5000000 0.1844915 0.3167186), wk = 0.0030864 k( 302) = ( 0.5000000 0.1844915 0.2903254), wk = 0.0030864 k( 303) = ( 0.5000000 0.1844915 0.2639322), wk = 0.0030864 k( 304) = ( 0.5000000 0.1844915 0.2375390), wk = 0.0030864 k( 305) = ( 0.5000000 0.1844915 0.2111458), wk = 0.0030864 k( 306) = ( 0.5000000 0.1844915 0.1847525), wk = 0.0030864 k( 307) = ( 0.5000000 0.1844915 0.1583593), wk = 0.0030864 k( 308) = ( 0.5000000 0.1844915 0.1319661), wk = 0.0030864 k( 309) = ( 0.5000000 0.1844915 0.1055729), wk = 0.0030864 k( 310) = ( 0.5000000 0.1844915 0.0791797), wk = 0.0030864 k( 311) = ( 0.5000000 0.1844915 0.0527864), wk = 0.0030864 k( 312) = ( 0.5000000 0.1844915 0.0263932), wk = 0.0030864 k( 313) = ( 0.5000000 0.1844915 0.0000000), wk = 0.0030864 k( 314) = ( 0.0000000 0.0000000 1.4443792), wk = 0.0030864 k( 315) = ( 0.0250000 0.0092246 1.4443792), wk = 0.0030864 k( 316) = ( 0.0500000 0.0184491 1.4443792), wk = 0.0030864 k( 317) = ( 0.0750000 0.0276737 1.4443792), wk = 0.0030864 k( 318) = ( 0.1000000 0.0368983 1.4443792), wk = 0.0030864 k( 319) = ( 0.1250000 0.0461229 1.4443792), wk = 0.0030864 k( 320) = ( 0.1500000 0.0553474 1.4443792), wk = 0.0030864 k( 321) = ( 0.1750000 0.0645720 1.4443792), wk = 0.0030864 k( 322) = ( 0.2000000 0.0737966 1.4443792), wk = 0.0030864 k( 323) = ( 0.2250000 0.0830212 1.4443792), wk = 0.0030864 k( 324) = ( 0.2500000 0.0922457 1.4443792), wk = 0.0030864 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.0092593), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0030864 k( 6) = ( 0.0000000 0.0000000 0.0462963), wk = 0.0030864 k( 7) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0030864 k( 8) = ( 0.0000000 0.0000000 0.0648148), wk = 0.0030864 k( 9) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0030864 k( 10) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030864 k( 11) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0030864 k( 12) = ( 0.0000000 0.0000000 0.1018518), wk = 0.0030864 k( 13) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0030864 k( 14) = ( 0.0000000 0.0000000 0.1203704), wk = 0.0030864 k( 15) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0030864 k( 16) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0030864 k( 17) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0030864 k( 18) = ( 0.0000000 0.0000000 0.1574074), wk = 0.0030864 k( 19) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030864 k( 20) = ( 0.0000000 0.0000000 0.1759259), wk = 0.0030864 k( 21) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0030864 k( 22) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0030864 k( 23) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0030864 k( 24) = ( 0.0000000 0.0000000 0.2129630), wk = 0.0030864 k( 25) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0030864 k( 26) = ( 0.0000000 0.0000000 0.2314815), wk = 0.0030864 k( 27) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0030864 k( 28) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030864 k( 29) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0030864 k( 30) = ( 0.0000000 0.0000000 0.2685185), wk = 0.0030864 k( 31) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0030864 k( 32) = ( 0.0000000 0.0000000 0.2870370), wk = 0.0030864 k( 33) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0030864 k( 34) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0030864 k( 35) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0030864 k( 36) = ( 0.0000000 0.0000000 0.3240741), wk = 0.0030864 k( 37) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030864 k( 38) = ( 0.0000000 0.0000000 0.3425926), wk = 0.0030864 k( 39) = ( 0.0000000 0.0000000 0.3518519), wk = 0.0030864 k( 40) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0030864 k( 41) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0030864 k( 42) = ( 0.0000000 0.0000000 0.3796296), wk = 0.0030864 k( 43) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0030864 k( 44) = ( 0.0000000 0.0000000 0.3981481), wk = 0.0030864 k( 45) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0030864 k( 46) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030864 k( 47) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0030864 k( 48) = ( 0.0000000 0.0000000 0.4351852), wk = 0.0030864 k( 49) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0030864 k( 50) = ( 0.0000000 0.0000000 0.4537037), wk = 0.0030864 k( 51) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0030864 k( 52) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0030864 k( 53) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0030864 k( 54) = ( 0.0000000 0.0000000 0.4907407), wk = 0.0030864 k( 55) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030864 k( 56) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030864 k( 57) = ( -0.0085093 0.0085093 0.5000000), wk = 0.0030864 k( 58) = ( -0.0170186 0.0170185 0.5000000), wk = 0.0030864 k( 59) = ( -0.0255278 0.0255278 0.5000000), wk = 0.0030864 k( 60) = ( -0.0340371 0.0340371 0.5000000), wk = 0.0030864 k( 61) = ( -0.0340371 0.0340371 0.5000000), wk = 0.0030864 k( 62) = ( -0.0405088 0.0405088 0.4935283), wk = 0.0030864 k( 63) = ( -0.0469805 0.0469805 0.4870566), wk = 0.0030864 k( 64) = ( -0.0534522 0.0534522 0.4805849), wk = 0.0030864 k( 65) = ( -0.0599239 0.0599239 0.4741132), wk = 0.0030864 k( 66) = ( -0.0663956 0.0663956 0.4676415), wk = 0.0030864 k( 67) = ( -0.0728673 0.0728674 0.4611698), wk = 0.0030864 k( 68) = ( -0.0793391 0.0793391 0.4546980), wk = 0.0030864 k( 69) = ( -0.0858108 0.0858108 0.4482263), wk = 0.0030864 k( 70) = ( -0.0922825 0.0922825 0.4417546), wk = 0.0030864 k( 71) = ( -0.0987542 0.0987542 0.4352829), wk = 0.0030864 k( 72) = ( -0.1052259 0.1052259 0.4288112), wk = 0.0030864 k( 73) = ( -0.1116976 0.1116976 0.4223395), wk = 0.0030864 k( 74) = ( -0.1181693 0.1181693 0.4158678), wk = 0.0030864 k( 75) = ( -0.1246410 0.1246410 0.4093961), wk = 0.0030864 k( 76) = ( -0.1311127 0.1311127 0.4029244), wk = 0.0030864 k( 77) = ( -0.1375844 0.1375844 0.3964527), wk = 0.0030864 k( 78) = ( -0.1440561 0.1440561 0.3899810), wk = 0.0030864 k( 79) = ( -0.1505278 0.1505278 0.3835093), wk = 0.0030864 k( 80) = ( -0.1569995 0.1569995 0.3770376), wk = 0.0030864 k( 81) = ( -0.1634712 0.1634712 0.3705659), wk = 0.0030864 k( 82) = ( -0.1699430 0.1699430 0.3640942), wk = 0.0030864 k( 83) = ( -0.1764147 0.1764147 0.3576224), wk = 0.0030864 k( 84) = ( -0.1828864 0.1828864 0.3511507), wk = 0.0030864 k( 85) = ( -0.1893581 0.1893581 0.3446790), wk = 0.0030864 k( 86) = ( -0.1958298 0.1958298 0.3382073), wk = 0.0030864 k( 87) = ( -0.2023015 0.2023015 0.3317356), wk = 0.0030864 k( 88) = ( -0.2087732 0.2087732 0.3252639), wk = 0.0030864 k( 89) = ( -0.2152449 0.2152449 0.3187922), wk = 0.0030864 k( 90) = ( -0.2217166 0.2217166 0.3123205), wk = 0.0030864 k( 91) = ( -0.2281883 0.2281883 0.3058488), wk = 0.0030864 k( 92) = ( -0.2346600 0.2346600 0.2993771), wk = 0.0030864 k( 93) = ( -0.2411317 0.2411317 0.2929054), wk = 0.0030864 k( 94) = ( -0.2476034 0.2476034 0.2864337), wk = 0.0030864 k( 95) = ( -0.2540751 0.2540751 0.2799620), wk = 0.0030864 k( 96) = ( -0.2605468 0.2605468 0.2734903), wk = 0.0030864 k( 97) = ( -0.2670186 0.2670186 0.2670185), wk = 0.0030864 k( 98) = ( -0.2670186 0.2670186 0.2670185), wk = 0.0030864 k( 99) = ( -0.2605059 0.2605059 0.2605059), wk = 0.0030864 k( 100) = ( -0.2539933 0.2539933 0.2539933), wk = 0.0030864 k( 101) = ( -0.2474806 0.2474806 0.2474806), wk = 0.0030864 k( 102) = ( -0.2409680 0.2409680 0.2409680), wk = 0.0030864 k( 103) = ( -0.2344553 0.2344553 0.2344553), wk = 0.0030864 k( 104) = ( -0.2279427 0.2279427 0.2279427), wk = 0.0030864 k( 105) = ( -0.2214300 0.2214300 0.2214300), wk = 0.0030864 k( 106) = ( -0.2149174 0.2149174 0.2149174), wk = 0.0030864 k( 107) = ( -0.2084047 0.2084047 0.2084047), wk = 0.0030864 k( 108) = ( -0.2018921 0.2018921 0.2018921), wk = 0.0030864 k( 109) = ( -0.1953794 0.1953794 0.1953794), wk = 0.0030864 k( 110) = ( -0.1888668 0.1888668 0.1888668), wk = 0.0030864 k( 111) = ( -0.1823541 0.1823541 0.1823541), wk = 0.0030864 k( 112) = ( -0.1758415 0.1758415 0.1758415), wk = 0.0030864 k( 113) = ( -0.1693288 0.1693288 0.1693288), wk = 0.0030864 k( 114) = ( -0.1628162 0.1628162 0.1628162), wk = 0.0030864 k( 115) = ( -0.1563035 0.1563035 0.1563035), wk = 0.0030864 k( 116) = ( -0.1497909 0.1497909 0.1497909), wk = 0.0030864 k( 117) = ( -0.1432782 0.1432783 0.1432782), wk = 0.0030864 k( 118) = ( -0.1367656 0.1367656 0.1367656), wk = 0.0030864 k( 119) = ( -0.1302530 0.1302530 0.1302529), wk = 0.0030864 k( 120) = ( -0.1237403 0.1237403 0.1237403), wk = 0.0030864 k( 121) = ( -0.1172277 0.1172277 0.1172277), wk = 0.0030864 k( 122) = ( -0.1107150 0.1107150 0.1107150), wk = 0.0030864 k( 123) = ( -0.1042024 0.1042024 0.1042024), wk = 0.0030864 k( 124) = ( -0.0976897 0.0976897 0.0976897), wk = 0.0030864 k( 125) = ( -0.0911771 0.0911771 0.0911771), wk = 0.0030864 k( 126) = ( -0.0846644 0.0846644 0.0846644), wk = 0.0030864 k( 127) = ( -0.0781518 0.0781518 0.0781518), wk = 0.0030864 k( 128) = ( -0.0716391 0.0716391 0.0716391), wk = 0.0030864 k( 129) = ( -0.0651265 0.0651265 0.0651265), wk = 0.0030864 k( 130) = ( -0.0586138 0.0586138 0.0586138), wk = 0.0030864 k( 131) = ( -0.0521012 0.0521012 0.0521012), wk = 0.0030864 k( 132) = ( -0.0455885 0.0455885 0.0455885), wk = 0.0030864 k( 133) = ( -0.0390759 0.0390759 0.0390759), wk = 0.0030864 k( 134) = ( -0.0325632 0.0325632 0.0325632), wk = 0.0030864 k( 135) = ( -0.0260506 0.0260506 0.0260506), wk = 0.0030864 k( 136) = ( -0.0195379 0.0195379 0.0195379), wk = 0.0030864 k( 137) = ( -0.0130253 0.0130253 0.0130253), wk = 0.0030864 k( 138) = ( -0.0065127 0.0065126 0.0065126), wk = 0.0030864 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 141) = ( 0.0250000 0.0250000 -0.0250000), wk = 0.0030864 k( 142) = ( 0.0500000 0.0500000 -0.0500000), wk = 0.0030864 k( 143) = ( 0.0750000 0.0750000 -0.0750000), wk = 0.0030864 k( 144) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0030864 k( 145) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0030864 k( 146) = ( 0.1500000 0.1500000 -0.1500000), wk = 0.0030864 k( 147) = ( 0.1750000 0.1750000 -0.1750000), wk = 0.0030864 k( 148) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0030864 k( 149) = ( 0.2250000 0.2250000 -0.2250000), wk = 0.0030864 k( 150) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0030864 k( 151) = ( 0.2750000 0.2750000 -0.2750000), wk = 0.0030864 k( 152) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0030864 k( 153) = ( 0.3250000 0.3250000 -0.3250000), wk = 0.0030864 k( 154) = ( 0.3500000 0.3500000 -0.3500000), wk = 0.0030864 k( 155) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0030864 k( 156) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0030864 k( 157) = ( 0.4250000 0.4250000 -0.4250000), wk = 0.0030864 k( 158) = ( 0.4500000 0.4500000 -0.4500000), wk = 0.0030864 k( 159) = ( 0.4750000 0.4750000 -0.4750000), wk = 0.0030864 k( 160) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030864 k( 161) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030864 k( 162) = ( 0.4935283 0.5064717 -0.4935283), wk = 0.0030864 k( 163) = ( 0.4870566 0.5129434 -0.4870566), wk = 0.0030864 k( 164) = ( 0.4805849 0.5194151 -0.4805849), wk = 0.0030864 k( 165) = ( 0.4741132 0.5258868 -0.4741132), wk = 0.0030864 k( 166) = ( 0.4676415 0.5323585 -0.4676415), wk = 0.0030864 k( 167) = ( 0.4611698 0.5388302 -0.4611698), wk = 0.0030864 k( 168) = ( 0.4546981 0.5453020 -0.4546980), wk = 0.0030864 k( 169) = ( 0.4482263 0.5517737 -0.4482263), wk = 0.0030864 k( 170) = ( 0.4417546 0.5582454 -0.4417546), wk = 0.0030864 k( 171) = ( 0.4352829 0.5647171 -0.4352829), wk = 0.0030864 k( 172) = ( 0.4288112 0.5711888 -0.4288112), wk = 0.0030864 k( 173) = ( 0.4223395 0.5776605 -0.4223395), wk = 0.0030864 k( 174) = ( 0.4158678 0.5841322 -0.4158678), wk = 0.0030864 k( 175) = ( 0.4093961 0.5906039 -0.4093961), wk = 0.0030864 k( 176) = ( 0.4029244 0.5970756 -0.4029244), wk = 0.0030864 k( 177) = ( 0.3964527 0.6035473 -0.3964527), wk = 0.0030864 k( 178) = ( 0.3899810 0.6100190 -0.3899810), wk = 0.0030864 k( 179) = ( 0.3835093 0.6164907 -0.3835093), wk = 0.0030864 k( 180) = ( 0.3770376 0.6229624 -0.3770376), wk = 0.0030864 k( 181) = ( 0.3705659 0.6294341 -0.3705659), wk = 0.0030864 k( 182) = ( 0.3640942 0.6359058 -0.3640942), wk = 0.0030864 k( 183) = ( 0.3576224 0.6423775 -0.3576224), wk = 0.0030864 k( 184) = ( 0.3511507 0.6488493 -0.3511507), wk = 0.0030864 k( 185) = ( 0.3446790 0.6553210 -0.3446790), wk = 0.0030864 k( 186) = ( 0.3382073 0.6617927 -0.3382073), wk = 0.0030864 k( 187) = ( 0.3317356 0.6682644 -0.3317356), wk = 0.0030864 k( 188) = ( 0.3252639 0.6747361 -0.3252639), wk = 0.0030864 k( 189) = ( 0.3187922 0.6812078 -0.3187922), wk = 0.0030864 k( 190) = ( 0.3123205 0.6876795 -0.3123205), wk = 0.0030864 k( 191) = ( 0.3058488 0.6941512 -0.3058488), wk = 0.0030864 k( 192) = ( 0.2993771 0.7006229 -0.2993771), wk = 0.0030864 k( 193) = ( 0.2929054 0.7070946 -0.2929054), wk = 0.0030864 k( 194) = ( 0.2864337 0.7135663 -0.2864337), wk = 0.0030864 k( 195) = ( 0.2799620 0.7200380 -0.2799620), wk = 0.0030864 k( 196) = ( 0.2734903 0.7265097 -0.2734903), wk = 0.0030864 k( 197) = ( 0.2670186 0.7329815 -0.2670185), wk = 0.0030864 k( 198) = ( 0.2670186 0.7329815 -0.2670185), wk = 0.0030864 k( 199) = ( 0.2427441 0.7118013 -0.2427441), wk = 0.0030864 k( 200) = ( 0.2184697 0.6906212 -0.2184697), wk = 0.0030864 k( 201) = ( 0.1941953 0.6694410 -0.1941953), wk = 0.0030864 k( 202) = ( 0.1699209 0.6482609 -0.1699209), wk = 0.0030864 k( 203) = ( 0.1456465 0.6270808 -0.1456465), wk = 0.0030864 k( 204) = ( 0.1213721 0.6059007 -0.1213721), wk = 0.0030864 k( 205) = ( 0.0970977 0.5847205 -0.0970977), wk = 0.0030864 k( 206) = ( 0.0728232 0.5635404 -0.0728232), wk = 0.0030864 k( 207) = ( 0.0485488 0.5423603 -0.0485488), wk = 0.0030864 k( 208) = ( 0.0242744 0.5211801 -0.0242744), wk = 0.0030864 k( 209) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030864 k( 210) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030864 k( 211) = ( 0.0064103 0.4935897 0.0064103), wk = 0.0030864 k( 212) = ( 0.0128205 0.4871795 0.0128205), wk = 0.0030864 k( 213) = ( 0.0192308 0.4807692 0.0192308), wk = 0.0030864 k( 214) = ( 0.0256410 0.4743590 0.0256410), wk = 0.0030864 k( 215) = ( 0.0320513 0.4679487 0.0320513), wk = 0.0030864 k( 216) = ( 0.0384615 0.4615385 0.0384615), wk = 0.0030864 k( 217) = ( 0.0448718 0.4551282 0.0448718), wk = 0.0030864 k( 218) = ( 0.0512821 0.4487179 0.0512820), wk = 0.0030864 k( 219) = ( 0.0576923 0.4423077 0.0576923), wk = 0.0030864 k( 220) = ( 0.0641026 0.4358974 0.0641026), wk = 0.0030864 k( 221) = ( 0.0705128 0.4294872 0.0705128), wk = 0.0030864 k( 222) = ( 0.0769231 0.4230769 0.0769231), wk = 0.0030864 k( 223) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0030864 k( 224) = ( 0.0897436 0.4102564 0.0897436), wk = 0.0030864 k( 225) = ( 0.0961538 0.4038461 0.0961538), wk = 0.0030864 k( 226) = ( 0.1025641 0.3974359 0.1025641), wk = 0.0030864 k( 227) = ( 0.1089744 0.3910256 0.1089744), wk = 0.0030864 k( 228) = ( 0.1153846 0.3846154 0.1153846), wk = 0.0030864 k( 229) = ( 0.1217949 0.3782051 0.1217949), wk = 0.0030864 k( 230) = ( 0.1282051 0.3717949 0.1282051), wk = 0.0030864 k( 231) = ( 0.1346154 0.3653846 0.1346154), wk = 0.0030864 k( 232) = ( 0.1410256 0.3589744 0.1410256), wk = 0.0030864 k( 233) = ( 0.1474359 0.3525641 0.1474359), wk = 0.0030864 k( 234) = ( 0.1538461 0.3461538 0.1538461), wk = 0.0030864 k( 235) = ( 0.1602564 0.3397436 0.1602564), wk = 0.0030864 k( 236) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0030864 k( 237) = ( 0.1730769 0.3269231 0.1730769), wk = 0.0030864 k( 238) = ( 0.1794872 0.3205128 0.1794872), wk = 0.0030864 k( 239) = ( 0.1858974 0.3141026 0.1858974), wk = 0.0030864 k( 240) = ( 0.1923077 0.3076923 0.1923077), wk = 0.0030864 k( 241) = ( 0.1987180 0.3012821 0.1987179), wk = 0.0030864 k( 242) = ( 0.2051282 0.2948718 0.2051282), wk = 0.0030864 k( 243) = ( 0.2115385 0.2884615 0.2115385), wk = 0.0030864 k( 244) = ( 0.2179487 0.2820513 0.2179487), wk = 0.0030864 k( 245) = ( 0.2243590 0.2756410 0.2243590), wk = 0.0030864 k( 246) = ( 0.2307692 0.2692308 0.2307692), wk = 0.0030864 k( 247) = ( 0.2371795 0.2628205 0.2371795), wk = 0.0030864 k( 248) = ( 0.2435897 0.2564103 0.2435897), wk = 0.0030864 k( 249) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030864 k( 250) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030864 k( 251) = ( 0.2727273 0.2727273 0.2241784), wk = 0.0030864 k( 252) = ( 0.2954545 0.2954545 0.1983569), wk = 0.0030864 k( 253) = ( 0.3181818 0.3181818 0.1725353), wk = 0.0030864 k( 254) = ( 0.3409091 0.3409091 0.1467138), wk = 0.0030864 k( 255) = ( 0.3636364 0.3636364 0.1208922), wk = 0.0030864 k( 256) = ( 0.3863636 0.3863636 0.0950707), wk = 0.0030864 k( 257) = ( 0.4090909 0.4090909 0.0692491), wk = 0.0030864 k( 258) = ( 0.4318182 0.4318182 0.0434276), wk = 0.0030864 k( 259) = ( 0.4545455 0.4545454 0.0176060), wk = 0.0030864 k( 260) = ( 0.4772727 0.4772727 -0.0082156), wk = 0.0030864 k( 261) = ( 0.5000000 0.5000000 -0.0340371), wk = 0.0030864 k( 262) = ( 0.5000000 0.5000000 -0.0340371), wk = 0.0030864 k( 263) = ( 0.5000000 0.5000000 -0.0431736), wk = 0.0030864 k( 264) = ( 0.5000000 0.5000000 -0.0523102), wk = 0.0030864 k( 265) = ( 0.5000000 0.5000000 -0.0614467), wk = 0.0030864 k( 266) = ( 0.5000000 0.5000000 -0.0705832), wk = 0.0030864 k( 267) = ( 0.5000000 0.5000000 -0.0797197), wk = 0.0030864 k( 268) = ( 0.5000000 0.5000000 -0.0888563), wk = 0.0030864 k( 269) = ( 0.5000000 0.5000000 -0.0979928), wk = 0.0030864 k( 270) = ( 0.5000000 0.5000000 -0.1071293), wk = 0.0030864 k( 271) = ( 0.5000000 0.5000000 -0.1162658), wk = 0.0030864 k( 272) = ( 0.5000000 0.5000000 -0.1254024), wk = 0.0030864 k( 273) = ( 0.5000000 0.5000000 -0.1345389), wk = 0.0030864 k( 274) = ( 0.5000000 0.5000000 -0.1436754), wk = 0.0030864 k( 275) = ( 0.5000000 0.5000000 -0.1528120), wk = 0.0030864 k( 276) = ( 0.5000000 0.5000000 -0.1619485), wk = 0.0030864 k( 277) = ( 0.5000000 0.5000000 -0.1710850), wk = 0.0030864 k( 278) = ( 0.5000000 0.5000000 -0.1802215), wk = 0.0030864 k( 279) = ( 0.5000000 0.5000000 -0.1893581), wk = 0.0030864 k( 280) = ( 0.5000000 0.5000000 -0.1984946), wk = 0.0030864 k( 281) = ( 0.5000000 0.5000000 -0.2076311), wk = 0.0030864 k( 282) = ( 0.5000000 0.5000000 -0.2167676), wk = 0.0030864 k( 283) = ( 0.5000000 0.5000000 -0.2259042), wk = 0.0030864 k( 284) = ( 0.5000000 0.5000000 -0.2350407), wk = 0.0030864 k( 285) = ( 0.5000000 0.5000000 -0.2441772), wk = 0.0030864 k( 286) = ( 0.5000000 0.5000000 -0.2533138), wk = 0.0030864 k( 287) = ( 0.5000000 0.5000000 -0.2624503), wk = 0.0030864 k( 288) = ( 0.5000000 0.5000000 -0.2715868), wk = 0.0030864 k( 289) = ( 0.5000000 0.5000000 -0.2807233), wk = 0.0030864 k( 290) = ( 0.5000000 0.5000000 -0.2898599), wk = 0.0030864 k( 291) = ( 0.5000000 0.5000000 -0.2989964), wk = 0.0030864 k( 292) = ( 0.5000000 0.5000000 -0.3081329), wk = 0.0030864 k( 293) = ( 0.5000000 0.5000000 -0.3172694), wk = 0.0030864 k( 294) = ( 0.5000000 0.5000000 -0.3264060), wk = 0.0030864 k( 295) = ( 0.5000000 0.5000000 -0.3355425), wk = 0.0030864 k( 296) = ( 0.5000000 0.5000000 -0.3446790), wk = 0.0030864 k( 297) = ( 0.5000000 0.5000000 -0.3538156), wk = 0.0030864 k( 298) = ( 0.5000000 0.5000000 -0.3629521), wk = 0.0030864 k( 299) = ( 0.5000000 0.5000000 -0.3720886), wk = 0.0030864 k( 300) = ( 0.5000000 0.5000000 -0.3812251), wk = 0.0030864 k( 301) = ( 0.5000000 0.5000000 -0.3903617), wk = 0.0030864 k( 302) = ( 0.5000000 0.5000000 -0.3994982), wk = 0.0030864 k( 303) = ( 0.5000000 0.5000000 -0.4086347), wk = 0.0030864 k( 304) = ( 0.5000000 0.5000000 -0.4177712), wk = 0.0030864 k( 305) = ( 0.5000000 0.5000000 -0.4269078), wk = 0.0030864 k( 306) = ( 0.5000000 0.5000000 -0.4360443), wk = 0.0030864 k( 307) = ( 0.5000000 0.5000000 -0.4451808), wk = 0.0030864 k( 308) = ( 0.5000000 0.5000000 -0.4543174), wk = 0.0030864 k( 309) = ( 0.5000000 0.5000000 -0.4634539), wk = 0.0030864 k( 310) = ( 0.5000000 0.5000000 -0.4725904), wk = 0.0030864 k( 311) = ( 0.5000000 0.5000000 -0.4817269), wk = 0.0030864 k( 312) = ( 0.5000000 0.5000000 -0.4908635), wk = 0.0030864 k( 313) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030864 k( 314) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030864 k( 315) = ( 0.0250000 0.0250000 0.4750000), wk = 0.0030864 k( 316) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0030864 k( 317) = ( 0.0750000 0.0750000 0.4250000), wk = 0.0030864 k( 318) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0030864 k( 319) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0030864 k( 320) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0030864 k( 321) = ( 0.1750000 0.1750000 0.3250000), wk = 0.0030864 k( 322) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0030864 k( 323) = ( 0.2250000 0.2250000 0.2750000), wk = 0.0030864 k( 324) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030864 Dense grid: 57393 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 43123 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 314, 34) NL pseudopotentials 0.32 Mb ( 157, 132) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.01 Mb ( 1595) G-vector shells 0.01 Mb ( 759) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 314, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.14 Mb ( 132, 2, 34) The potential is recalculated from file : ./Zr2Sb.save/charge-density.dat Starting wfc are 88 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.9 secs Computing kpt #: 2 total cpu time spent up to now is 3.9 secs Computing kpt #: 3 total cpu time spent up to now is 4.8 secs Computing kpt #: 4 total cpu time spent up to now is 5.8 secs Computing kpt #: 5 total cpu time spent up to now is 6.9 secs Computing kpt #: 6 total cpu time spent up to now is 7.9 secs Computing kpt #: 7 total cpu time spent up to now is 9.1 secs Computing kpt #: 8 total cpu time spent up to now is 10.2 secs Computing kpt #: 9 total cpu time spent up to now is 11.3 secs Computing kpt #: 10 total cpu time spent up to now is 12.3 secs Computing kpt #: 11 total cpu time spent up to now is 13.4 secs Computing kpt #: 12 total cpu time spent up to now is 14.5 secs Computing kpt #: 13 total cpu time spent up to now is 15.5 secs Computing kpt #: 14 total cpu time spent up to now is 16.6 secs Computing kpt #: 15 total cpu time spent up to now is 17.6 secs Computing kpt #: 16 total cpu time spent up to now is 18.7 secs Computing kpt #: 17 total cpu time spent up to now is 19.7 secs Computing kpt #: 18 total cpu time spent up to now is 20.8 secs Computing kpt #: 19 total cpu time spent up to now is 21.8 secs Computing kpt #: 20 total cpu time spent up to now is 23.0 secs Computing kpt #: 21 total cpu time spent up to now is 24.1 secs Computing kpt #: 22 total cpu time spent up to now is 25.4 secs Computing kpt #: 23 total cpu time spent up to now is 26.6 secs Computing kpt #: 24 total cpu time spent up to now is 28.2 secs Computing kpt #: 25 total cpu time spent up to now is 30.0 secs Computing kpt #: 26 total cpu time spent up to now is 31.8 secs Computing kpt #: 27 total cpu time spent up to now is 33.2 secs Computing kpt #: 28 total cpu time spent up to now is 34.5 secs Computing kpt #: 29 total cpu time spent up to now is 35.7 secs Computing kpt #: 30 total cpu time spent up to now is 36.8 secs Computing kpt #: 31 total cpu time spent up to now is 38.0 secs Computing kpt #: 32 total cpu time spent up to now is 39.2 secs Computing kpt #: 33 total cpu time spent up to now is 40.3 secs Computing kpt #: 34 total cpu time spent up to now is 41.4 secs Computing kpt #: 35 total cpu time spent up to now is 42.6 secs Computing kpt #: 36 total cpu time spent up to now is 43.7 secs Computing kpt #: 37 total cpu time spent up to now is 44.9 secs Computing kpt #: 38 total cpu time spent up to now is 46.0 secs Computing kpt #: 39 total cpu time spent up to now is 47.2 secs Computing kpt #: 40 total cpu time spent up to now is 48.3 secs Computing kpt #: 41 total cpu time spent up to now is 49.4 secs Computing kpt #: 42 total cpu time spent up to now is 50.5 secs Computing kpt #: 43 total cpu time spent up to now is 51.6 secs Computing kpt #: 44 total cpu time spent up to now is 52.7 secs Computing kpt #: 45 total cpu time spent up to now is 53.7 secs Computing kpt #: 46 total cpu time spent up to now is 54.7 secs Computing kpt #: 47 total cpu time spent up to now is 55.9 secs Computing kpt #: 48 total cpu time spent up to now is 57.0 secs Computing kpt #: 49 total cpu time spent up to now is 58.0 secs Computing kpt #: 50 total cpu time spent up to now is 59.0 secs Computing kpt #: 51 total cpu time spent up to now is 60.0 secs Computing kpt #: 52 total cpu time spent up to now is 61.0 secs Computing kpt #: 53 total cpu time spent up to now is 62.0 secs Computing kpt #: 54 total cpu time spent up to now is 63.0 secs Computing kpt #: 55 total cpu time spent up to now is 64.0 secs Computing kpt #: 56 total cpu time spent up to now is 65.0 secs Computing kpt #: 57 total cpu time spent up to now is 66.0 secs Computing kpt #: 58 total cpu time spent up to now is 67.1 secs Computing kpt #: 59 total cpu time spent up to now is 68.2 secs Computing kpt #: 60 total cpu time spent up to now is 69.2 secs Computing kpt #: 61 total cpu time spent up to now is 70.2 secs Computing kpt #: 62 total cpu time spent up to now is 71.3 secs Computing kpt #: 63 total cpu time spent up to now is 72.3 secs Computing kpt #: 64 total cpu time spent up to now is 73.4 secs Computing kpt #: 65 total cpu time spent up to now is 74.5 secs Computing kpt #: 66 total cpu time spent up to now is 75.5 secs Computing kpt #: 67 total cpu time spent up to now is 76.6 secs Computing kpt #: 68 total cpu time spent up to now is 77.7 secs Computing kpt #: 69 total cpu time spent up to now is 78.7 secs Computing kpt #: 70 total cpu time spent up to now is 79.7 secs Computing kpt #: 71 total cpu time spent up to now is 80.8 secs Computing kpt #: 72 total cpu time spent up to now is 81.9 secs Computing kpt #: 73 total cpu time spent up to now is 83.0 secs Computing kpt #: 74 total cpu time spent up to now is 84.4 secs Computing kpt #: 75 total cpu time spent up to now is 85.8 secs Computing kpt #: 76 total cpu time spent up to now is 87.1 secs Computing kpt #: 77 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 89.1 secs Computing kpt #: 78 total cpu time spent up to now is 90.9 secs Computing kpt #: 79 total cpu time spent up to now is 92.3 secs Computing kpt #: 80 total cpu time spent up to now is 93.6 secs Computing kpt #: 81 total cpu time spent up to now is 94.9 secs Computing kpt #: 82 total cpu time spent up to now is 96.2 secs Computing kpt #: 83 total cpu time spent up to now is 97.4 secs Computing kpt #: 84 total cpu time spent up to now is 98.5 secs Computing kpt #: 85 total cpu time spent up to now is 99.7 secs Computing kpt #: 86 total cpu time spent up to now is 100.8 secs Computing kpt #: 87 total cpu time spent up to now is 101.9 secs Computing kpt #: 88 total cpu time spent up to now is 103.0 secs Computing kpt #: 89 total cpu time spent up to now is 104.2 secs Computing kpt #: 90 total cpu time spent up to now is 105.6 secs Computing kpt #: 91 total cpu time spent up to now is 107.5 secs Computing kpt #: 92 total cpu time spent up to now is 109.2 secs Computing kpt #: 93 total cpu time spent up to now is 110.5 secs Computing kpt #: 94 total cpu time spent up to now is 111.8 secs Computing kpt #: 95 total cpu time spent up to now is 112.9 secs Computing kpt #: 96 total cpu time spent up to now is 114.0 secs Computing kpt #: 97 total cpu time spent up to now is 115.1 secs Computing kpt #: 98 total cpu time spent up to now is 116.2 secs Computing kpt #: 99 total cpu time spent up to now is 117.2 secs Computing kpt #: 100 total cpu time spent up to now is 118.3 secs Computing kpt #: 101 total cpu time spent up to now is 119.3 secs Computing kpt #: 102 total cpu time spent up to now is 120.6 secs Computing kpt #: 103 total cpu time spent up to now is 122.0 secs Computing kpt #: 104 total cpu time spent up to now is 123.5 secs Computing kpt #: 105 total cpu time spent up to now is 125.2 secs Computing kpt #: 106 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 127.2 secs Computing kpt #: 107 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 129.2 secs Computing kpt #: 108 total cpu time spent up to now is 130.5 secs Computing kpt #: 109 total cpu time spent up to now is 131.9 secs Computing kpt #: 110 total cpu time spent up to now is 133.3 secs Computing kpt #: 111 total cpu time spent up to now is 134.4 secs Computing kpt #: 112 total cpu time spent up to now is 135.4 secs Computing kpt #: 113 total cpu time spent up to now is 136.5 secs Computing kpt #: 114 total cpu time spent up to now is 137.5 secs Computing kpt #: 115 total cpu time spent up to now is 138.4 secs Computing kpt #: 116 total cpu time spent up to now is 139.4 secs Computing kpt #: 117 total cpu time spent up to now is 140.3 secs Computing kpt #: 118 total cpu time spent up to now is 141.4 secs Computing kpt #: 119 total cpu time spent up to now is 142.7 secs Computing kpt #: 120 total cpu time spent up to now is 143.6 secs Computing kpt #: 121 total cpu time spent up to now is 144.5 secs Computing kpt #: 122 total cpu time spent up to now is 145.3 secs Computing kpt #: 123 total cpu time spent up to now is 146.2 secs Computing kpt #: 124 total cpu time spent up to now is 147.0 secs Computing kpt #: 125 total cpu time spent up to now is 147.9 secs Computing kpt #: 126 total cpu time spent up to now is 148.9 secs Computing kpt #: 127 total cpu time spent up to now is 149.8 secs Computing kpt #: 128 total cpu time spent up to now is 150.8 secs Computing kpt #: 129 total cpu time spent up to now is 151.8 secs Computing kpt #: 130 total cpu time spent up to now is 152.9 secs Computing kpt #: 131 total cpu time spent up to now is 153.9 secs Computing kpt #: 132 total cpu time spent up to now is 155.0 secs Computing kpt #: 133 total cpu time spent up to now is 156.1 secs Computing kpt #: 134 total cpu time spent up to now is 157.2 secs Computing kpt #: 135 total cpu time spent up to now is 158.2 secs Computing kpt #: 136 total cpu time spent up to now is 159.2 secs Computing kpt #: 137 total cpu time spent up to now is 160.1 secs Computing kpt #: 138 total cpu time spent up to now is 161.0 secs Computing kpt #: 139 total cpu time spent up to now is 161.8 secs Computing kpt #: 140 total cpu time spent up to now is 162.7 secs Computing kpt #: 141 total cpu time spent up to now is 163.6 secs Computing kpt #: 142 total cpu time spent up to now is 164.4 secs Computing kpt #: 143 total cpu time spent up to now is 165.3 secs Computing kpt #: 144 total cpu time spent up to now is 166.4 secs Computing kpt #: 145 total cpu time spent up to now is 167.3 secs Computing kpt #: 146 total cpu time spent up to now is 168.4 secs Computing kpt #: 147 total cpu time spent up to now is 169.5 secs Computing kpt #: 148 total cpu time spent up to now is 170.4 secs Computing kpt #: 149 total cpu time spent up to now is 171.5 secs Computing kpt #: 150 total cpu time spent up to now is 172.5 secs Computing kpt #: 151 total cpu time spent up to now is 173.6 secs Computing kpt #: 152 total cpu time spent up to now is 174.6 secs Computing kpt #: 153 total cpu time spent up to now is 175.6 secs Computing kpt #: 154 total cpu time spent up to now is 176.7 secs Computing kpt #: 155 total cpu time spent up to now is 177.5 secs Computing kpt #: 156 total cpu time spent up to now is 178.5 secs Computing kpt #: 157 total cpu time spent up to now is 179.4 secs Computing kpt #: 158 total cpu time spent up to now is 180.2 secs Computing kpt #: 159 total cpu time spent up to now is 181.1 secs Computing kpt #: 160 total cpu time spent up to now is 181.9 secs Computing kpt #: 161 total cpu time spent up to now is 182.8 secs Computing kpt #: 162 total cpu time spent up to now is 183.7 secs Computing kpt #: 163 total cpu time spent up to now is 184.6 secs Computing kpt #: 164 total cpu time spent up to now is 185.4 secs Computing kpt #: 165 total cpu time spent up to now is 186.2 secs Computing kpt #: 166 total cpu time spent up to now is 186.9 secs Computing kpt #: 167 total cpu time spent up to now is 187.8 secs Computing kpt #: 168 total cpu time spent up to now is 188.6 secs Computing kpt #: 169 total cpu time spent up to now is 189.5 secs Computing kpt #: 170 total cpu time spent up to now is 190.3 secs Computing kpt #: 171 total cpu time spent up to now is 191.2 secs Computing kpt #: 172 total cpu time spent up to now is 192.0 secs Computing kpt #: 173 total cpu time spent up to now is 192.9 secs Computing kpt #: 174 total cpu time spent up to now is 193.8 secs Computing kpt #: 175 total cpu time spent up to now is 194.7 secs Computing kpt #: 176 total cpu time spent up to now is 195.5 secs Computing kpt #: 177 total cpu time spent up to now is 196.4 secs Computing kpt #: 178 total cpu time spent up to now is 197.3 secs Computing kpt #: 179 total cpu time spent up to now is 198.2 secs Computing kpt #: 180 total cpu time spent up to now is 199.2 secs Computing kpt #: 181 total cpu time spent up to now is 200.2 secs Computing kpt #: 182 total cpu time spent up to now is 201.1 secs Computing kpt #: 183 total cpu time spent up to now is 202.2 secs Computing kpt #: 184 total cpu time spent up to now is 203.2 secs Computing kpt #: 185 total cpu time spent up to now is 204.2 secs Computing kpt #: 186 total cpu time spent up to now is 205.4 secs Computing kpt #: 187 total cpu time spent up to now is 206.7 secs Computing kpt #: 188 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 208.6 secs Computing kpt #: 189 total cpu time spent up to now is 209.8 secs Computing kpt #: 190 total cpu time spent up to now is 211.3 secs Computing kpt #: 191 total cpu time spent up to now is 212.7 secs Computing kpt #: 192 total cpu time spent up to now is 214.2 secs Computing kpt #: 193 total cpu time spent up to now is 215.4 secs Computing kpt #: 194 total cpu time spent up to now is 216.6 secs Computing kpt #: 195 total cpu time spent up to now is 217.6 secs Computing kpt #: 196 total cpu time spent up to now is 218.7 secs Computing kpt #: 197 total cpu time spent up to now is 219.8 secs Computing kpt #: 198 total cpu time spent up to now is 220.8 secs Computing kpt #: 199 total cpu time spent up to now is 221.9 secs Computing kpt #: 200 total cpu time spent up to now is 223.0 secs Computing kpt #: 201 total cpu time spent up to now is 224.1 secs Computing kpt #: 202 total cpu time spent up to now is 225.3 secs Computing kpt #: 203 total cpu time spent up to now is 226.5 secs Computing kpt #: 204 total cpu time spent up to now is 227.8 secs Computing kpt #: 205 total cpu time spent up to now is 229.0 secs Computing kpt #: 206 total cpu time spent up to now is 230.3 secs Computing kpt #: 207 total cpu time spent up to now is 231.7 secs Computing kpt #: 208 total cpu time spent up to now is 232.9 secs Computing kpt #: 209 total cpu time spent up to now is 234.2 secs Computing kpt #: 210 total cpu time spent up to now is 235.5 secs Computing kpt #: 211 total cpu time spent up to now is 236.9 secs Computing kpt #: 212 total cpu time spent up to now is 238.2 secs Computing kpt #: 213 total cpu time spent up to now is 239.6 secs Computing kpt #: 214 total cpu time spent up to now is 241.0 secs Computing kpt #: 215 total cpu time spent up to now is 242.5 secs Computing kpt #: 216 total cpu time spent up to now is 243.9 secs Computing kpt #: 217 total cpu time spent up to now is 245.4 secs Computing kpt #: 218 total cpu time spent up to now is 247.0 secs Computing kpt #: 219 total cpu time spent up to now is 248.6 secs Computing kpt #: 220 total cpu time spent up to now is 250.0 secs Computing kpt #: 221 total cpu time spent up to now is 251.5 secs Computing kpt #: 222 total cpu time spent up to now is 252.9 secs Computing kpt #: 223 total cpu time spent up to now is 254.5 secs Computing kpt #: 224 total cpu time spent up to now is 255.8 secs Computing kpt #: 225 total cpu time spent up to now is 257.5 secs Computing kpt #: 226 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 259.5 secs Computing kpt #: 227 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 261.4 secs Computing kpt #: 228 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 263.4 secs Computing kpt #: 229 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 265.3 secs Computing kpt #: 230 total cpu time spent up to now is 267.0 secs Computing kpt #: 231 total cpu time spent up to now is 268.1 secs Computing kpt #: 232 total cpu time spent up to now is 269.5 secs Computing kpt #: 233 total cpu time spent up to now is 270.6 secs Computing kpt #: 234 total cpu time spent up to now is 271.9 secs Computing kpt #: 235 total cpu time spent up to now is 273.3 secs Computing kpt #: 236 total cpu time spent up to now is 274.4 secs Computing kpt #: 237 total cpu time spent up to now is 275.5 secs Computing kpt #: 238 total cpu time spent up to now is 276.7 secs Computing kpt #: 239 total cpu time spent up to now is 277.8 secs Computing kpt #: 240 total cpu time spent up to now is 279.0 secs Computing kpt #: 241 total cpu time spent up to now is 280.1 secs Computing kpt #: 242 total cpu time spent up to now is 281.2 secs Computing kpt #: 243 total cpu time spent up to now is 282.2 secs Computing kpt #: 244 total cpu time spent up to now is 283.4 secs Computing kpt #: 245 total cpu time spent up to now is 284.4 secs Computing kpt #: 246 total cpu time spent up to now is 285.5 secs Computing kpt #: 247 total cpu time spent up to now is 286.6 secs Computing kpt #: 248 total cpu time spent up to now is 287.8 secs Computing kpt #: 249 total cpu time spent up to now is 288.8 secs Computing kpt #: 250 total cpu time spent up to now is 289.8 secs Computing kpt #: 251 total cpu time spent up to now is 291.0 secs Computing kpt #: 252 total cpu time spent up to now is 292.0 secs Computing kpt #: 253 total cpu time spent up to now is 293.0 secs Computing kpt #: 254 total cpu time spent up to now is 294.1 secs Computing kpt #: 255 total cpu time spent up to now is 295.2 secs Computing kpt #: 256 total cpu time spent up to now is 296.3 secs Computing kpt #: 257 total cpu time spent up to now is 297.3 secs Computing kpt #: 258 total cpu time spent up to now is 298.3 secs Computing kpt #: 259 total cpu time spent up to now is 299.3 secs Computing kpt #: 260 total cpu time spent up to now is 300.4 secs Computing kpt #: 261 total cpu time spent up to now is 301.4 secs Computing kpt #: 262 total cpu time spent up to now is 302.4 secs Computing kpt #: 263 total cpu time spent up to now is 303.4 secs Computing kpt #: 264 total cpu time spent up to now is 304.4 secs Computing kpt #: 265 total cpu time spent up to now is 305.5 secs Computing kpt #: 266 total cpu time spent up to now is 306.5 secs Computing kpt #: 267 total cpu time spent up to now is 307.7 secs Computing kpt #: 268 total cpu time spent up to now is 308.7 secs Computing kpt #: 269 total cpu time spent up to now is 309.7 secs Computing kpt #: 270 total cpu time spent up to now is 310.7 secs Computing kpt #: 271 total cpu time spent up to now is 311.8 secs Computing kpt #: 272 total cpu time spent up to now is 312.8 secs Computing kpt #: 273 total cpu time spent up to now is 313.8 secs Computing kpt #: 274 total cpu time spent up to now is 314.8 secs Computing kpt #: 275 total cpu time spent up to now is 315.8 secs Computing kpt #: 276 total cpu time spent up to now is 316.8 secs Computing kpt #: 277 total cpu time spent up to now is 317.9 secs Computing kpt #: 278 total cpu time spent up to now is 318.9 secs Computing kpt #: 279 total cpu time spent up to now is 319.9 secs Computing kpt #: 280 total cpu time spent up to now is 321.0 secs Computing kpt #: 281 total cpu time spent up to now is 322.0 secs Computing kpt #: 282 total cpu time spent up to now is 323.0 secs Computing kpt #: 283 total cpu time spent up to now is 324.1 secs Computing kpt #: 284 total cpu time spent up to now is 325.2 secs Computing kpt #: 285 total cpu time spent up to now is 326.3 secs Computing kpt #: 286 total cpu time spent up to now is 327.6 secs Computing kpt #: 287 total cpu time spent up to now is 328.8 secs Computing kpt #: 288 total cpu time spent up to now is 329.9 secs Computing kpt #: 289 total cpu time spent up to now is 331.0 secs Computing kpt #: 290 total cpu time spent up to now is 332.0 secs Computing kpt #: 291 total cpu time spent up to now is 333.0 secs Computing kpt #: 292 total cpu time spent up to now is 334.1 secs Computing kpt #: 293 total cpu time spent up to now is 335.1 secs Computing kpt #: 294 total cpu time spent up to now is 336.2 secs Computing kpt #: 295 total cpu time spent up to now is 337.3 secs Computing kpt #: 296 total cpu time spent up to now is 338.4 secs Computing kpt #: 297 total cpu time spent up to now is 339.4 secs Computing kpt #: 298 total cpu time spent up to now is 340.4 secs Computing kpt #: 299 total cpu time spent up to now is 341.3 secs Computing kpt #: 300 total cpu time spent up to now is 342.2 secs Computing kpt #: 301 total cpu time spent up to now is 343.1 secs Computing kpt #: 302 total cpu time spent up to now is 343.9 secs Computing kpt #: 303 total cpu time spent up to now is 344.8 secs Computing kpt #: 304 total cpu time spent up to now is 345.7 secs Computing kpt #: 305 total cpu time spent up to now is 346.5 secs Computing kpt #: 306 total cpu time spent up to now is 347.4 secs Computing kpt #: 307 total cpu time spent up to now is 348.2 secs Computing kpt #: 308 total cpu time spent up to now is 349.1 secs Computing kpt #: 309 total cpu time spent up to now is 349.9 secs Computing kpt #: 310 total cpu time spent up to now is 350.8 secs Computing kpt #: 311 total cpu time spent up to now is 351.7 secs Computing kpt #: 312 total cpu time spent up to now is 352.6 secs Computing kpt #: 313 total cpu time spent up to now is 353.9 secs Computing kpt #: 314 total cpu time spent up to now is 354.9 secs Computing kpt #: 315 total cpu time spent up to now is 355.9 secs Computing kpt #: 316 total cpu time spent up to now is 357.0 secs Computing kpt #: 317 total cpu time spent up to now is 358.0 secs Computing kpt #: 318 total cpu time spent up to now is 359.1 secs Computing kpt #: 319 total cpu time spent up to now is 360.1 secs Computing kpt #: 320 total cpu time spent up to now is 361.1 secs Computing kpt #: 321 total cpu time spent up to now is 362.1 secs Computing kpt #: 322 total cpu time spent up to now is 363.3 secs Computing kpt #: 323 total cpu time spent up to now is 364.4 secs Computing kpt #: 324 total cpu time spent up to now is 365.5 secs ethr = 3.85E-08, avg # of iterations = 45.4 total cpu time spent up to now is 365.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5409 PWs) bands (ev): -1.8795 -1.8795 -0.8951 -0.8951 3.7152 3.7152 6.4262 6.4262 6.4533 6.4533 6.5517 6.5517 6.8078 6.8078 7.5589 7.5589 7.6962 7.6962 7.9186 7.9186 8.0193 8.0193 8.1203 8.1203 8.3569 8.3569 9.2173 9.2173 9.3465 9.3465 9.7543 9.7543 10.7358 10.7358 k = 0.0000 0.0000 0.0267 ( 5393 PWs) bands (ev): -1.8781 -1.8781 -0.8944 -0.8944 3.7168 3.7168 6.4265 6.4265 6.4515 6.4515 6.5500 6.5500 6.8050 6.8050 7.5622 7.5622 7.6828 7.6828 7.9169 7.9169 8.0039 8.0039 8.1222 8.1222 8.3818 8.3818 9.2150 9.2150 9.3435 9.3435 9.7590 9.7590 10.7414 10.7414 k = 0.0000 0.0000 0.0535 ( 5379 PWs) bands (ev): -1.8740 -1.8740 -0.8922 -0.8922 3.7217 3.7217 6.4258 6.4258 6.4478 6.4478 6.5450 6.5450 6.7968 6.7968 7.5717 7.5717 7.6455 7.6455 7.8971 7.8971 7.9833 7.9833 8.1266 8.1266 8.4440 8.4440 9.2065 9.2065 9.3366 9.3366 9.7730 9.7730 10.7577 10.7577 k = 0.0000 0.0000 0.0802 ( 5379 PWs) bands (ev): -1.8672 -1.8672 -0.8885 -0.8885 3.7297 3.7297 6.4185 6.4185 6.4479 6.4479 6.5367 6.5367 6.7834 6.7834 7.5871 7.5871 7.5902 7.5902 7.8448 7.8448 7.9857 7.9857 8.1326 8.1326 8.5259 8.5259 9.1888 9.1888 9.3309 9.3309 9.7956 9.7956 10.7825 10.7825 k = 0.0000 0.0000 0.1070 ( 5381 PWs) bands (ev): -1.8577 -1.8577 -0.8834 -0.8834 3.7410 3.7410 6.4029 6.4029 6.4535 6.4535 6.5250 6.5250 6.7652 6.7652 7.5224 7.5224 7.6076 7.6076 7.7766 7.7766 8.0007 8.0007 8.1394 8.1394 8.6178 8.6178 9.1597 9.1597 9.3307 9.3307 9.8258 9.8258 10.8130 10.8130 k = 0.0000 0.0000 0.1337 ( 5385 PWs) bands (ev): -1.8456 -1.8456 -0.8770 -0.8770 3.7554 3.7554 6.3813 6.3813 6.4622 6.4622 6.5101 6.5101 6.7424 6.7424 7.4466 7.4466 7.6325 7.6325 7.7021 7.7021 8.0207 8.0207 8.1468 8.1468 8.7152 8.7152 9.1209 9.1209 9.3374 9.3374 9.8622 9.8622 10.8460 10.8461 k = 0.0000 0.0000 0.1605 ( 5393 PWs) bands (ev): -1.8308 -1.8308 -0.8691 -0.8691 3.7729 3.7729 6.3548 6.3548 6.4718 6.4718 6.4928 6.4928 6.7155 6.7155 7.3660 7.3660 7.6242 7.6242 7.6611 7.6611 8.0439 8.0439 8.1547 8.1547 8.8156 8.8156 9.0757 9.0757 9.3501 9.3501 9.9038 9.9038 10.8787 10.8787 k = 0.0000 0.0000 0.1872 ( 5389 PWs) bands (ev): -1.8134 -1.8134 -0.8600 -0.8600 3.7935 3.7935 6.3242 6.3242 6.4677 6.4677 6.4869 6.4869 6.6848 6.6848 7.2830 7.2830 7.5448 7.5448 7.6924 7.6924 8.0696 8.0696 8.1635 8.1635 8.9172 8.9172 9.0277 9.0277 9.3676 9.3676 9.9491 9.9491 10.9068 10.9068 k = 0.0000 0.0000 0.2140 ( 5393 PWs) bands (ev): -1.7935 -1.7935 -0.8497 -0.8497 3.8170 3.8170 6.2897 6.2897 6.4449 6.4449 6.4961 6.4961 6.6509 6.6509 7.1994 7.1994 7.4652 7.4652 7.7257 7.7257 8.0965 8.0965 8.1740 8.1740 8.9742 8.9742 9.0244 9.0244 9.3893 9.3893 9.9973 9.9973 10.9196 10.9196 k = 0.0000 0.0000 0.2407 ( 5393 PWs) bands (ev): -1.7712 -1.7712 -0.8382 -0.8382 3.8436 3.8436 6.2515 6.2515 6.4183 6.4183 6.5036 6.5036 6.6147 6.6147 7.1165 7.1165 7.3876 7.3876 7.7606 7.7606 8.1225 8.1225 8.1886 8.1886 8.9274 8.9274 9.1256 9.1256 9.4145 9.4145 10.0473 10.0473 10.9192 10.9192 k = 0.0000 0.0000 0.2675 ( 5391 PWs) bands (ev): -1.7464 -1.7464 -0.8256 -0.8256 3.8729 3.8729 6.2097 6.2097 6.3888 6.3888 6.5048 6.5048 6.5785 6.5785 7.0352 7.0352 7.3146 7.3146 7.7964 7.7964 8.1441 8.1441 8.2108 8.2108 8.8804 8.8804 9.2281 9.2281 9.4432 9.4432 10.0983 10.0983 10.9168 10.9168 k = 0.0000 0.0000 0.2942 ( 5395 PWs) bands (ev): -1.7192 -1.7192 -0.8121 -0.8121 3.9051 3.9051 6.1646 6.1646 6.3562 6.3562 6.4919 6.4919 6.5483 6.5483 6.9559 6.9559 7.2499 7.2499 7.8326 7.8326 8.1597 8.1597 8.2422 8.2422 8.8353 8.8353 9.3296 9.3296 9.4752 9.4752 10.1498 10.1498 10.9148 10.9148 k = 0.0000 0.0000 0.3210 ( 5393 PWs) bands (ev): -1.6899 -1.6899 -0.7977 -0.7977 3.9399 3.9399 6.1162 6.1162 6.3198 6.3198 6.4606 6.4606 6.5268 6.5268 6.8786 6.8786 7.1974 7.1974 7.8687 7.8687 8.1712 8.1712 8.2807 8.2807 8.7925 8.7925 9.4288 9.4288 9.5109 9.5109 10.2012 10.2012 10.9141 10.9141 k = 0.0000 0.0000 0.3477 ( 5389 PWs) bands (ev): -1.6583 -1.6583 -0.7826 -0.7826 3.9774 3.9774 6.0650 6.0650 6.2785 6.2785 6.4201 6.4201 6.5045 6.5045 6.8026 6.8026 7.1609 7.1609 7.9044 7.9044 8.1808 8.1808 8.3240 8.3240 8.7519 8.7519 9.5209 9.5209 9.5546 9.5546 10.2522 10.2522 10.9150 10.9150 k = 0.0000 0.0000 0.3745 ( 5381 PWs) bands (ev): -1.6247 -1.6247 -0.7668 -0.7668 4.0173 4.0173 6.0110 6.0110 6.2313 6.2313 6.3776 6.3776 6.4754 6.4754 6.7273 6.7273 7.1422 7.1422 7.9394 7.9394 8.1898 8.1898 8.3707 8.3707 8.7131 8.7131 9.5803 9.5803 9.6314 9.6314 10.3023 10.3023 10.9180 10.9180 k = 0.0000 0.0000 0.4012 ( 5377 PWs) bands (ev): -1.5892 -1.5892 -0.7505 -0.7505 4.0597 4.0597 5.9549 5.9549 6.1771 6.1771 6.3361 6.3361 6.4392 6.4392 6.6530 6.6530 7.1406 7.1406 7.9731 7.9731 8.1988 8.1988 8.4201 8.4201 8.6759 8.6759 9.6255 9.6255 9.7221 9.7221 10.3512 10.3512 10.9231 10.9231 k = 0.0000 0.0000 0.4280 ( 5375 PWs) bands (ev): -1.5518 -1.5518 -0.7338 -0.7338 4.1043 4.1043 5.8971 5.8971 6.1160 6.1160 6.2968 6.2968 6.3969 6.3969 6.5806 6.5806 7.1537 7.1537 8.0055 8.0055 8.2080 8.2080 8.4714 8.4714 8.6399 8.6399 9.6717 9.6717 9.8110 9.8110 10.3987 10.3987 10.9305 10.9305 k = 0.0000 0.0000 0.4547 ( 5375 PWs) bands (ev): -1.5127 -1.5127 -0.7169 -0.7169 4.1512 4.1512 5.8383 5.8383 6.0490 6.0490 6.2598 6.2598 6.3494 6.3494 6.5124 6.5124 7.1782 7.1782 8.0362 8.0362 8.2176 8.2176 8.5241 8.5241 8.6047 8.6047 9.7201 9.7201 9.8961 9.8961 10.4445 10.4445 10.9402 10.9402 k = 0.0000 0.0000 0.4815 ( 5375 PWs) bands (ev): -1.4720 -1.4720 -0.6999 -0.6999 4.2001 4.2001 5.7789 5.7789 5.9776 5.9776 6.2247 6.2247 6.2963 6.2963 6.4506 6.4506 7.2115 7.2115 8.0650 8.0650 8.2279 8.2279 8.5659 8.5659 8.5817 8.5817 9.7710 9.7710 9.9768 9.9768 10.4885 10.4885 10.9520 10.9520 k = 0.0000 0.0000 0.5082 ( 5379 PWs) bands (ev): -1.4299 -1.4299 -0.6829 -0.6829 4.2510 4.2510 5.7198 5.7198 5.9033 5.9033 6.1912 6.1912 6.2374 6.2374 6.3969 6.3969 7.2512 7.2512 8.0916 8.0916 8.2389 8.2389 8.5334 8.5334 8.6333 8.6333 9.8244 9.8244 10.0521 10.0521 10.5305 10.5305 10.9656 10.9656 k = 0.0000 0.0000 0.5350 ( 5373 PWs) bands (ev): -1.3866 -1.3866 -0.6662 -0.6662 4.3038 4.3038 5.6615 5.6615 5.8276 5.8276 6.1588 6.1588 6.1740 6.1740 6.3511 6.3511 7.2959 7.2959 8.1160 8.1160 8.2506 8.2506 8.4980 8.4980 8.6874 8.6874 9.8803 9.8803 10.1214 10.1214 10.5705 10.5705 10.9802 10.9802 k = 0.0000 0.0000 0.5617 ( 5380 PWs) bands (ev): -1.3421 -1.3421 -0.6498 -0.6498 4.3583 4.3583 5.6046 5.6046 5.7516 5.7516 6.1059 6.1059 6.1294 6.1294 6.3116 6.3116 7.3443 7.3443 8.1381 8.1381 8.2631 8.2631 8.4618 8.4618 8.7409 8.7409 9.9387 9.9387 10.1839 10.1839 10.6085 10.6085 10.9947 10.9947 k = 0.0000 0.0000 0.5885 ( 5384 PWs) bands (ev): -1.2966 -1.2966 -0.6338 -0.6338 4.4144 4.4144 5.5494 5.5494 5.6766 5.6766 6.0380 6.0380 6.0998 6.0998 6.2769 6.2769 7.3952 7.3952 8.1577 8.1577 8.2764 8.2764 8.4248 8.4248 8.7934 8.7934 9.9993 9.9993 10.2386 10.2386 10.6447 10.6447 11.0077 11.0077 k = 0.0000 0.0000 0.6152 ( 5376 PWs) bands (ev): -1.2504 -1.2504 -0.6185 -0.6185 4.4719 4.4719 5.4961 5.4961 5.6037 5.6037 5.9699 5.9699 6.0718 6.0718 6.2456 6.2456 7.4480 7.4480 8.1749 8.1749 8.2905 8.2905 8.3868 8.3868 8.8440 8.8440 10.0623 10.0623 10.2845 10.2845 10.6792 10.6792 11.0168 11.0168 k = 0.0000 0.0000 0.6419 ( 5386 PWs) bands (ev): -1.2036 -1.2036 -0.6040 -0.6040 4.5308 4.5308 5.4443 5.4443 5.5347 5.5347 5.9025 5.9025 6.0451 6.0451 6.2168 6.2168 7.5018 7.5018 8.1896 8.1896 8.3053 8.3053 8.3480 8.3480 8.8925 8.8925 10.1272 10.1272 10.3203 10.3203 10.7123 10.7123 11.0195 11.0195 k = 0.0000 0.0000 0.6687 ( 5378 PWs) bands (ev): -1.1564 -1.1564 -0.5903 -0.5903 4.5907 4.5907 5.3928 5.3928 5.4716 5.4716 5.8364 5.8364 6.0197 6.0197 6.1902 6.1902 7.5561 7.5561 8.2018 8.2018 8.3075 8.3075 8.3215 8.3215 8.9382 8.9382 10.1938 10.1938 10.3445 10.3445 10.7440 10.7440 11.0151 11.0151 k = 0.0000 0.0000 0.6954 ( 5378 PWs) bands (ev): -1.1089 -1.1089 -0.5776 -0.5776 4.6515 4.6515 5.3395 5.3395 5.4175 5.4175 5.7718 5.7718 5.9956 5.9956 6.1652 6.1652 7.6101 7.6101 8.2115 8.2115 8.2672 8.2672 8.3372 8.3372 8.9808 8.9808 10.2613 10.2613 10.3559 10.3559 10.7745 10.7745 11.0056 11.0056 k = 0.0000 0.0000 0.7222 ( 5378 PWs) bands (ev): -1.0615 -1.0615 -0.5660 -0.5660 4.7128 4.7128 5.2837 5.2837 5.3739 5.3739 5.7089 5.7089 5.9729 5.9729 6.1417 6.1417 7.6632 7.6632 8.2153 8.2153 8.2293 8.2293 8.3538 8.3538 9.0201 9.0201 10.3223 10.3223 10.3596 10.3596 10.8036 10.8036 10.9935 10.9935 k = 0.0000 0.0000 0.7489 ( 5378 PWs) bands (ev): -1.0142 -1.0142 -0.5555 -0.5555 4.7744 4.7744 5.2271 5.2271 5.3400 5.3400 5.6480 5.6480 5.9515 5.9515 6.1194 6.1194 7.7148 7.7148 8.1807 8.1807 8.2267 8.2267 8.3705 8.3705 9.0560 9.0560 10.3205 10.3205 10.4100 10.4100 10.8311 10.8311 10.9804 10.9804 k = 0.0000 0.0000 0.7757 ( 5378 PWs) bands (ev): -0.9673 -0.9673 -0.5463 -0.5463 4.8354 4.8354 5.1717 5.1717 5.3147 5.3147 5.5890 5.5890 5.9314 5.9314 6.0982 6.0982 7.7643 7.7643 8.1376 8.1376 8.2299 8.2299 8.3872 8.3872 9.0886 9.0886 10.2819 10.2819 10.4800 10.4800 10.8566 10.8566 10.9675 10.9675 k = 0.0000 0.0000 0.8024 ( 5376 PWs) bands (ev): -0.9210 -0.9210 -0.5383 -0.5383 4.8949 4.8949 5.1191 5.1191 5.2975 5.2975 5.5320 5.5320 5.9126 5.9126 6.0781 6.0781 7.8109 7.8109 8.0935 8.0935 8.2317 8.2317 8.4035 8.4035 9.1182 9.1182 10.2247 10.2247 10.5517 10.5517 10.8796 10.8796 10.9557 10.9557 k = 0.0000 0.0000 0.8292 ( 5376 PWs) bands (ev): -0.8754 -0.8754 -0.5316 -0.5316 4.9504 4.9504 5.0714 5.0714 5.2889 5.2889 5.4771 5.4771 5.8951 5.8951 6.0590 6.0590 7.8540 7.8540 8.0489 8.0489 8.2319 8.2319 8.4192 8.4192 9.1453 9.1453 10.1520 10.1520 10.6234 10.6234 10.8989 10.8989 10.9466 10.9466 k = 0.0000 0.0000 0.8559 ( 5384 PWs) bands (ev): -0.8308 -0.8308 -0.5262 -0.5262 4.9887 4.9887 5.0404 5.0404 5.2901 5.2901 5.4244 5.4244 5.8790 5.8790 6.0409 6.0409 7.8929 7.8929 8.0038 8.0038 8.2307 8.2307 8.4342 8.4342 9.1704 9.1704 10.0674 10.0674 10.6945 10.6945 10.9117 10.9117 10.9435 10.9435 k = 0.0000 0.0000 0.8827 ( 5376 PWs) bands (ev): -0.7874 -0.7874 -0.5220 -0.5220 4.9683 4.9683 5.0654 5.0654 5.3030 5.3030 5.3741 5.3741 5.8641 5.8641 6.0237 6.0237 7.9262 7.9262 7.9591 7.9591 8.2282 8.2282 8.4483 8.4483 9.1941 9.1941 9.9742 9.9742 10.7640 10.7640 10.9144 10.9144 10.9510 10.9510 k = 0.0000 0.0000 0.9094 ( 5388 PWs) bands (ev): -0.7452 -0.7452 -0.5191 -0.5191 4.9323 4.9323 5.1016 5.1016 5.3217 5.3217 5.3333 5.3333 5.8507 5.8507 6.0076 6.0076 7.9119 7.9119 7.9562 7.9562 8.2247 8.2247 8.4617 8.4617 9.2171 9.2171 9.8757 9.8757 10.8301 10.8301 10.9136 10.9136 10.9644 10.9645 k = 0.0000 0.0000 0.9362 ( 5388 PWs) bands (ev): -0.7045 -0.7045 -0.5173 -0.5173 4.8980 4.8980 5.1318 5.1318 5.2792 5.2792 5.3686 5.3686 5.8387 5.8387 5.9924 5.9924 7.8668 7.8668 7.9775 7.9775 8.2202 8.2202 8.4749 8.4749 9.2397 9.2397 9.7745 9.7745 10.8827 10.8827 10.9237 10.9237 10.9796 10.9797 k = 0.0000 0.0000 0.9629 ( 5372 PWs) bands (ev): -0.6655 -0.6655 -0.5167 -0.5167 4.8669 4.8669 5.1564 5.1564 5.2362 5.2362 5.4163 5.4163 5.8285 5.8285 5.9784 5.9784 7.8215 7.8215 7.9921 7.9921 8.2151 8.2151 8.4883 8.4883 9.2622 9.2622 9.6728 9.6728 10.8964 10.8964 10.9705 10.9705 10.9959 10.9959 k = 0.0000 0.0000 0.9897 ( 5372 PWs) bands (ev): -0.6282 -0.6282 -0.5170 -0.5170 4.8393 4.8393 5.1748 5.1748 5.1993 5.1993 5.4692 5.4692 5.8204 5.8204 5.9655 5.9655 7.7766 7.7766 7.9991 7.9991 8.2093 8.2093 8.5026 8.5026 9.2845 9.2845 9.5721 9.5721 10.8985 10.8985 11.0092 11.0092 11.0300 11.0300 k = 0.0000 0.0000 1.0164 ( 5356 PWs) bands (ev): -0.5928 -0.5928 -0.5182 -0.5182 4.8152 4.8152 5.1526 5.1526 5.2050 5.2050 5.5235 5.5235 5.8151 5.8151 5.9539 5.9539 7.7322 7.7322 7.9986 7.9986 8.2032 8.2032 8.5182 8.5182 9.3063 9.3063 9.4739 9.4739 10.9004 10.9004 11.0255 11.0255 11.0840 11.0840 k = 0.0000 0.0000 1.0432 ( 5358 PWs) bands (ev): -0.5594 -0.5594 -0.5201 -0.5201 4.7943 4.7943 5.1174 5.1174 5.2268 5.2268 5.5756 5.5756 5.8143 5.8143 5.9440 5.9440 7.6884 7.6884 7.9909 7.9909 8.1967 8.1967 8.5354 8.5354 9.3273 9.3273 9.3790 9.3790 10.9032 10.9032 11.0401 11.0401 11.1347 11.1347 k = 0.0000 0.0000 1.0699 ( 5346 PWs) bands (ev): -0.5285 -0.5285 -0.5223 -0.5223 4.7766 4.7766 5.0841 5.0841 5.2507 5.2507 5.6209 5.6209 5.8205 5.8205 5.9363 5.9363 7.6455 7.6455 7.9767 7.9767 8.1901 8.1901 8.5543 8.5543 9.2882 9.2882 9.3471 9.3471 10.9071 10.9071 11.0529 11.0529 11.1811 11.1811 k = 0.0000 0.0000 1.0967 ( 5356 PWs) bands (ev): -0.5262 -0.5262 -0.4984 -0.4984 4.7616 4.7616 5.0534 5.0534 5.2760 5.2760 5.6546 5.6546 5.8362 5.8362 5.9323 5.9323 7.6037 7.6037 7.9571 7.9571 8.1835 8.1835 8.5745 8.5745 9.2021 9.2021 9.3650 9.3650 10.9119 10.9119 11.0632 11.0632 11.2226 11.2226 k = 0.0000 0.0000 1.1234 ( 5368 PWs) bands (ev): -0.5298 -0.5298 -0.4714 -0.4714 4.7490 4.7490 5.0255 5.0255 5.3026 5.3026 5.6741 5.6741 5.8587 5.8587 5.9363 5.9363 7.5632 7.5632 7.9333 7.9333 8.1770 8.1770 8.5957 8.5957 9.1212 9.1212 9.3805 9.3805 10.9174 10.9174 11.0704 11.0704 11.2592 11.2592 k = 0.0000 0.0000 1.1502 ( 5368 PWs) bands (ev): -0.5337 -0.5337 -0.4465 -0.4465 4.7384 4.7384 5.0006 5.0006 5.3300 5.3300 5.6822 5.6822 5.8757 5.8757 5.9572 5.9572 7.5241 7.5241 7.9065 7.9065 8.1706 8.1706 8.6174 8.6174 9.0458 9.0458 9.3934 9.3934 10.9234 10.9234 11.0742 11.0742 11.2910 11.2910 k = 0.0000 0.0000 1.1769 ( 5376 PWs) bands (ev): -0.5377 -0.5377 -0.4239 -0.4239 4.7295 4.7295 4.9786 4.9786 5.3580 5.3580 5.6832 5.6832 5.8816 5.8816 5.9955 5.9955 7.4868 7.4868 7.8780 7.8780 8.1645 8.1645 8.6391 8.6391 8.9763 8.9763 9.4034 9.4034 10.9296 10.9296 11.0745 11.0745 11.3181 11.3181 k = 0.0000 0.0000 1.2036 ( 5368 PWs) bands (ev): -0.5418 -0.5418 -0.4034 -0.4034 4.7219 4.7219 4.9597 4.9597 5.3860 5.3860 5.6803 5.6803 5.8824 5.8824 6.0412 6.0412 7.4515 7.4515 7.8488 7.8488 8.1588 8.1588 8.6606 8.6606 8.9129 8.9129 9.4104 9.4104 10.9358 10.9358 11.0715 11.0715 11.3410 11.3410 k = 0.0000 0.0000 1.2304 ( 5384 PWs) bands (ev): -0.5457 -0.5457 -0.3852 -0.3852 4.7153 4.7153 4.9439 4.9439 5.4138 5.4138 5.6751 5.6751 5.8820 5.8820 6.0883 6.0883 7.4186 7.4186 7.8199 7.8199 8.1535 8.1535 8.6812 8.6812 8.8557 8.8557 9.4146 9.4146 10.9417 10.9417 11.0658 11.0658 11.3600 11.3600 k = 0.0000 0.0000 1.2571 ( 5392 PWs) bands (ev): -0.5495 -0.5495 -0.3692 -0.3692 4.7095 4.7095 4.9310 4.9310 5.4407 5.4407 5.6683 5.6683 5.8817 5.8817 6.1337 6.1337 7.3883 7.3883 7.7922 7.7922 8.1487 8.1487 8.7006 8.7006 8.8050 8.8050 9.4161 9.4161 10.9471 10.9471 11.0581 11.0581 11.3755 11.3755 k = 0.0000 0.0000 1.2839 ( 5386 PWs) bands (ev): -0.5530 -0.5530 -0.3554 -0.3554 4.7043 4.7043 4.9208 4.9208 5.4666 5.4666 5.6604 5.6604 5.8818 5.8818 6.1757 6.1757 7.3609 7.3609 7.7666 7.7666 8.1444 8.1444 8.7184 8.7184 8.7610 8.7610 9.4155 9.4155 10.9519 10.9519 11.0492 11.0492 11.3879 11.3879 k = 0.0000 0.0000 1.3106 ( 5394 PWs) bands (ev): -0.5561 -0.5561 -0.3438 -0.3438 4.6997 4.6997 4.9131 4.9131 5.4910 5.4910 5.6515 5.6515 5.8823 5.8823 6.2132 6.2132 7.3369 7.3369 7.7437 7.7437 8.1407 8.1407 8.7224 8.7224 8.7354 8.7354 9.4133 9.4133 10.9560 10.9560 11.0400 11.0400 11.3977 11.3977 k = 0.0000 0.0000 1.3374 ( 5398 PWs) bands (ev): -0.5588 -0.5588 -0.3343 -0.3343 4.6957 4.6957 4.9075 4.9075 5.5137 5.5137 5.6418 5.6418 5.8832 5.8832 6.2452 6.2452 7.3167 7.3167 7.7241 7.7241 8.1376 8.1376 8.6922 8.6922 8.7485 8.7485 9.4102 9.4102 10.9594 10.9594 11.0314 11.0314 11.4051 11.4051 k = 0.0000 0.0000 1.3641 ( 5406 PWs) bands (ev): -0.5609 -0.5609 -0.3270 -0.3270 4.6924 4.6924 4.9036 4.9036 5.5345 5.5345 5.6313 5.6313 5.8842 5.8842 6.2710 6.2710 7.3005 7.3005 7.7083 7.7083 8.1352 8.1352 8.6683 8.6683 8.7596 8.7596 9.4069 9.4069 10.9620 10.9620 11.0238 11.0238 11.4106 11.4106 k = 0.0000 0.0000 1.3909 ( 5402 PWs) bands (ev): -0.5625 -0.5625 -0.3217 -0.3217 4.6899 4.6899 4.9010 4.9010 5.5531 5.5531 5.6202 5.6202 5.8851 5.8851 6.2898 6.2898 7.2887 7.2887 7.6968 7.6968 8.1334 8.1334 8.6511 8.6511 8.7677 8.7677 9.4040 9.4040 10.9638 10.9638 11.0181 11.0181 11.4143 11.4143 k = 0.0000 0.0000 1.4176 ( 5396 PWs) bands (ev): -0.5634 -0.5634 -0.3186 -0.3186 4.6884 4.6884 4.8996 4.8996 5.5686 5.5686 5.6092 5.6092 5.8857 5.8857 6.3013 6.3013 7.2815 7.2815 7.6897 7.6897 8.1324 8.1324 8.6408 8.6408 8.7727 8.7727 9.4020 9.4020 10.9649 10.9649 11.0145 11.0145 11.4165 11.4165 k = 0.0000 0.0000 1.4444 ( 5404 PWs) bands (ev): -0.5637 -0.5637 -0.3176 -0.3176 4.6879 4.6879 4.8992 4.8992 5.5763 5.5763 5.6029 5.6029 5.8860 5.8860 6.3052 6.3052 7.2790 7.2790 7.6874 7.6874 8.1320 8.1320 8.6373 8.6373 8.7744 8.7744 9.4013 9.4013 10.9653 10.9653 11.0132 11.0132 11.4172 11.4172 k = 0.0000 0.0000 1.4444 ( 5404 PWs) bands (ev): -0.5637 -0.5637 -0.3176 -0.3176 4.6879 4.6879 4.8992 4.8992 5.5763 5.5763 5.6029 5.6029 5.8860 5.8860 6.3052 6.3052 7.2790 7.2790 7.6874 7.6874 8.1320 8.1320 8.6373 8.6373 8.7744 8.7744 9.4013 9.4013 10.9653 10.9653 11.0132 11.0132 11.4172 11.4172 k =-0.0085 0.0231 1.4444 ( 5396 PWs) bands (ev): -0.5639 -0.5639 -0.3179 -0.3179 4.6870 4.6870 4.8984 4.8984 5.5585 5.5585 5.6185 5.6185 5.8863 5.8863 6.3071 6.3071 7.2816 7.2816 7.6881 7.6881 8.1334 8.1334 8.6362 8.6362 8.7771 8.7771 9.3993 9.3993 10.9656 10.9656 11.0101 11.0101 11.4160 11.4160 k =-0.0170 0.0461 1.4444 ( 5408 PWs) bands (ev): -0.5642 -0.5642 -0.3190 -0.3190 4.6844 4.6844 4.8962 4.8962 5.5297 5.5297 5.6407 5.6407 5.8873 5.8873 6.3125 6.3125 7.2893 7.2893 7.6905 7.6905 8.1374 8.1374 8.6327 8.6327 8.7850 8.7850 9.3932 9.3932 10.9666 10.9666 11.0010 11.0010 11.4124 11.4124 k =-0.0255 0.0692 1.4444 ( 5412 PWs) bands (ev): -0.5648 -0.5648 -0.3208 -0.3208 4.6795 4.6795 4.8934 4.8934 5.4975 5.4975 5.6619 5.6619 5.8891 5.8891 6.3213 6.3213 7.3019 7.3019 7.6945 7.6945 8.1441 8.1441 8.6270 8.6270 8.7982 8.7982 9.3832 9.3832 10.9679 10.9679 10.9865 10.9865 11.4063 11.4063 k =-0.0340 0.0922 1.4444 ( 5404 PWs) bands (ev): -0.5657 -0.5657 -0.3233 -0.3233 4.6721 4.6721 4.8909 4.8909 5.4627 5.4627 5.6817 5.6817 5.8917 5.8917 6.3327 6.3327 7.3192 7.3192 7.7000 7.7000 8.1536 8.1536 8.6193 8.6193 8.8168 8.8168 9.3692 9.3692 10.9637 10.9637 10.9728 10.9728 11.3977 11.3977 k =-0.0340 0.0922 1.4444 ( 5404 PWs) bands (ev): -0.5657 -0.5657 -0.3233 -0.3233 4.6721 4.6721 4.8909 4.8909 5.4627 5.4627 5.6817 5.6817 5.8917 5.8917 6.3327 6.3327 7.3192 7.3192 7.7000 7.7000 8.1536 8.1536 8.6193 8.6193 8.8168 8.8168 9.3692 9.3692 10.9637 10.9637 10.9728 10.9728 11.3977 11.3977 k =-0.0405 0.1098 1.4257 ( 5396 PWs) bands (ev): -0.5665 -0.5665 -0.3263 -0.3263 4.6643 4.6643 4.8904 4.8904 5.4335 5.4335 5.6961 5.6961 5.8943 5.8943 6.3410 6.3410 7.3363 7.3363 7.7062 7.7062 8.1629 8.1629 8.6141 8.6141 8.8334 8.8334 9.3563 9.3563 10.9474 10.9474 10.9729 10.9729 11.3892 11.3892 k =-0.0470 0.1273 1.4070 ( 5400 PWs) bands (ev): -0.5671 -0.5671 -0.3307 -0.3307 4.6540 4.6540 4.8923 4.8923 5.4010 5.4010 5.7104 5.7104 5.8976 5.8976 6.3470 6.3470 7.3578 7.3578 7.7151 7.7151 8.1741 8.1741 8.6118 8.6118 8.8510 8.8510 9.3422 9.3422 10.9289 10.9289 10.9734 10.9734 11.3785 11.3785 k =-0.0535 0.1449 1.3883 ( 5394 PWs) bands (ev): -0.5675 -0.5675 -0.3364 -0.3364 4.6405 4.6405 4.8972 4.8972 5.3655 5.3655 5.7247 5.7247 5.9016 5.9016 6.3509 6.3509 7.3832 7.3832 7.7262 7.7262 8.1875 8.1875 8.6128 8.6128 8.8690 8.8690 9.3275 9.3275 10.9092 10.9092 10.9731 10.9731 11.3660 11.3660 k =-0.0599 0.1624 1.3696 ( 5398 PWs) bands (ev): -0.5679 -0.5679 -0.3434 -0.3434 4.6236 4.6236 4.9055 4.9055 5.3273 5.3273 5.7388 5.7388 5.9067 5.9067 6.3528 6.3528 7.4121 7.4121 7.7389 7.7389 8.2029 8.2029 8.6173 8.6173 8.8867 8.8867 9.3129 9.3129 10.8886 10.8886 10.9715 10.9715 11.3517 11.3517 k =-0.0664 0.1799 1.3509 ( 5396 PWs) bands (ev): -0.5680 -0.5680 -0.3516 -0.3516 4.6031 4.6031 4.9171 4.9171 5.2868 5.2868 5.7531 5.7531 5.9130 5.9130 6.3530 6.3530 7.4440 7.4440 7.7529 7.7529 8.2206 8.2206 8.6260 8.6260 8.9030 8.9030 9.2995 9.2995 10.8670 10.8670 10.9679 10.9679 11.3361 11.3361 k =-0.0729 0.1975 1.3322 ( 5386 PWs) bands (ev): -0.5681 -0.5681 -0.3610 -0.3610 4.5792 4.5792 4.9315 4.9315 5.2447 5.2447 5.7675 5.7675 5.9205 5.9205 6.3518 6.3518 7.4786 7.4786 7.7676 7.7676 8.2404 8.2404 8.6389 8.6389 8.9166 8.9166 9.2887 9.2887 10.8444 10.8444 10.9621 10.9621 11.3194 11.3194 k =-0.0793 0.2150 1.3135 ( 5388 PWs) bands (ev): -0.5681 -0.5681 -0.3715 -0.3715 4.5522 4.5522 4.9477 4.9477 5.2020 5.2020 5.7822 5.7822 5.9294 5.9294 6.3495 6.3495 7.5155 7.5155 7.7825 7.7825 8.2625 8.2625 8.6565 8.6565 8.9257 8.9257 9.2825 9.2825 10.8207 10.8207 10.9534 10.9534 11.3022 11.3022 k =-0.0858 0.2326 1.2948 ( 5390 PWs) bands (ev): -0.5679 -0.5679 -0.3829 -0.3829 4.5226 4.5226 4.9636 4.9636 5.1608 5.1608 5.7972 5.7972 5.9395 5.9395 6.3465 6.3465 7.5542 7.5542 7.7972 7.7972 8.2870 8.2870 8.6786 8.6786 8.9287 8.9287 9.2827 9.2827 10.7957 10.7957 10.9415 10.9415 11.2850 11.2850 k =-0.0923 0.2501 1.2761 ( 5394 PWs) bands (ev): -0.5677 -0.5677 -0.3952 -0.3952 4.4907 4.4907 4.9744 4.9744 5.1258 5.1258 5.8125 5.8125 5.9510 5.9510 6.3431 6.3431 7.5946 7.5946 7.8114 7.8114 8.3138 8.3138 8.7052 8.7052 8.9247 8.9247 9.2907 9.2907 10.7694 10.7694 10.9259 10.9259 11.2682 11.2682 k =-0.0988 0.2676 1.2574 ( 5400 PWs) bands (ev): -0.5674 -0.5674 -0.4082 -0.4082 4.4569 4.4569 4.9703 4.9703 5.1068 5.1068 5.8282 5.8282 5.9636 5.9636 6.3397 6.3397 7.6362 7.6362 7.8250 7.8250 8.3431 8.3431 8.7352 8.7352 8.9145 8.9145 9.3068 9.3068 10.7418 10.7418 10.9064 10.9064 11.2524 11.2524 k =-0.1052 0.2852 1.2387 ( 5392 PWs) bands (ev): -0.5669 -0.5669 -0.4219 -0.4219 4.4216 4.4216 4.9448 4.9448 5.1103 5.1103 5.8443 5.8443 5.9774 5.9774 6.3365 6.3365 7.6789 7.6789 7.8379 7.8379 8.3748 8.3748 8.7665 8.7665 8.9012 8.9012 9.3302 9.3302 10.7132 10.7132 10.8830 10.8830 11.2378 11.2378 k =-0.1117 0.3027 1.2200 ( 5392 PWs) bands (ev): -0.5665 -0.5665 -0.4361 -0.4361 4.3852 4.3852 4.9050 4.9050 5.1291 5.1291 5.8608 5.8608 5.9921 5.9921 6.3340 6.3340 7.7224 7.7224 7.8500 7.8500 8.4091 8.4091 8.7912 8.7912 8.8937 8.8937 9.3595 9.3595 10.6837 10.6837 10.8558 10.8558 11.2245 11.2246 k =-0.1182 0.3203 1.2013 ( 5390 PWs) bands (ev): -0.5659 -0.5659 -0.4507 -0.4507 4.3478 4.3478 4.8590 4.8590 5.1548 5.1548 5.8777 5.8777 6.0077 6.0077 6.3325 6.3325 7.7663 7.7663 7.8613 7.8613 8.4458 8.4458 8.7940 8.7940 8.9088 8.9088 9.3932 9.3932 10.6539 10.6539 10.8250 10.8250 11.2127 11.2127 k =-0.1246 0.3378 1.1826 ( 5394 PWs) bands (ev): -0.5653 -0.5653 -0.4657 -0.4657 4.3100 4.3100 4.8106 4.8106 5.1837 5.1837 5.8949 5.8949 6.0240 6.0240 6.3323 6.3323 7.8105 7.8105 7.8719 7.8719 8.4850 8.4850 8.7752 8.7752 8.9469 8.9469 9.4300 9.4300 10.6244 10.6244 10.7913 10.7913 11.2020 11.2020 k =-0.1311 0.3553 1.1640 ( 5396 PWs) bands (ev): -0.5647 -0.5647 -0.4809 -0.4809 4.2718 4.2718 4.7615 4.7615 5.2139 5.2139 5.9125 5.9125 6.0408 6.0408 6.3337 6.3337 7.8541 7.8541 7.8825 7.8825 8.5267 8.5267 8.7474 8.7474 8.9964 8.9964 9.4687 9.4687 10.5960 10.5960 10.7550 10.7550 11.1922 11.1923 k =-0.1376 0.3729 1.1453 ( 5397 PWs) bands (ev): -0.5640 -0.5640 -0.4961 -0.4961 4.2337 4.2337 4.7124 4.7124 5.2445 5.2445 5.9304 5.9304 6.0581 6.0581 6.3370 6.3370 7.8853 7.8853 7.9046 7.9046 8.5708 8.5708 8.7165 8.7165 9.0519 9.0519 9.5083 9.5083 10.5695 10.5695 10.7167 10.7167 11.1777 11.1781 k =-0.1441 0.3904 1.1266 ( 5393 PWs) bands (ev): -0.5633 -0.5633 -0.5113 -0.5113 4.1959 4.1959 4.6640 4.6640 5.2745 5.2745 5.9486 5.9486 6.0756 6.0756 6.3425 6.3425 7.8953 7.8953 7.9469 7.9469 8.6171 8.6171 8.6849 8.6849 9.1114 9.1114 9.5474 9.5474 10.5459 10.5459 10.6770 10.6770 11.1392 11.1393 k =-0.1505 0.4080 1.1079 ( 5385 PWs) bands (ev): -0.5626 -0.5626 -0.5264 -0.5264 4.1586 4.1586 4.6167 4.6167 5.3035 5.3035 5.9670 5.9670 6.0933 6.0933 6.3503 6.3503 7.9021 7.9021 7.9909 7.9909 8.6508 8.6508 8.6686 8.6686 9.1740 9.1740 9.5853 9.5853 10.5263 10.5263 10.6364 10.6364 11.0979 11.0979 k =-0.1570 0.4255 1.0892 ( 5389 PWs) bands (ev): -0.5620 -0.5620 -0.5412 -0.5412 4.1220 4.1220 4.5707 4.5707 5.3310 5.3310 5.9857 5.9857 6.1111 6.1111 6.3606 6.3606 7.9073 7.9073 8.0347 8.0347 8.6222 8.6222 8.7178 8.7178 9.2389 9.2389 9.6206 9.6206 10.5114 10.5114 10.5957 10.5957 11.0552 11.0552 k =-0.1635 0.4430 1.0705 ( 5386 PWs) bands (ev): -0.5620 -0.5620 -0.5550 -0.5550 4.0864 4.0864 4.5263 4.5263 5.3565 5.3565 6.0045 6.0045 6.1287 6.1287 6.3734 6.3734 7.9110 7.9110 8.0781 8.0781 8.5937 8.5937 8.7707 8.7707 9.3056 9.3056 9.6527 9.6527 10.5012 10.5012 10.5559 10.5559 11.0117 11.0117 k =-0.1699 0.4606 1.0518 ( 5382 PWs) bands (ev): -0.5708 -0.5708 -0.5596 -0.5596 4.0520 4.0520 4.4837 4.4837 5.3798 5.3798 6.0234 6.0234 6.1462 6.1462 6.3887 6.3887 7.9130 7.9130 8.1209 8.1209 8.5673 8.5673 8.8255 8.8255 9.3734 9.3734 9.6808 9.6808 10.4916 10.4916 10.5223 10.5223 10.9683 10.9683 k =-0.1764 0.4781 1.0331 ( 5380 PWs) bands (ev): -0.5841 -0.5841 -0.5592 -0.5592 4.0189 4.0189 4.4431 4.4431 5.4007 5.4007 6.0423 6.0423 6.1635 6.1635 6.4063 6.4063 7.9132 7.9132 8.1628 8.1628 8.5432 8.5432 8.8819 8.8819 9.4417 9.4417 9.7048 9.7048 10.4649 10.4649 10.5125 10.5125 10.9259 10.9259 k =-0.1829 0.4956 1.0144 ( 5377 PWs) bands (ev): -0.5971 -0.5971 -0.5586 -0.5586 3.9874 3.9874 4.4047 4.4047 5.4190 5.4190 6.0609 6.0609 6.1804 6.1804 6.4261 6.4261 7.9116 7.9116 8.2037 8.2037 8.5216 8.5216 8.9396 8.9396 9.5093 9.5093 9.7254 9.7254 10.4287 10.4287 10.5179 10.5179 10.8860 10.8860 k =-0.1894 0.5132 0.9957 ( 5377 PWs) bands (ev): -0.6095 -0.6095 -0.5580 -0.5580 3.9576 3.9576 4.3686 4.3686 5.4348 5.4348 6.0792 6.0792 6.1969 6.1969 6.4477 6.4477 7.9082 7.9082 8.2433 8.2433 8.5025 8.5025 8.9983 8.9983 9.5745 9.5745 9.7445 9.7445 10.3925 10.3925 10.5266 10.5266 10.8508 10.8508 k =-0.1958 0.5307 0.9770 ( 5369 PWs) bands (ev): -0.6212 -0.6212 -0.5574 -0.5574 3.9296 3.9296 4.3350 4.3350 5.4482 5.4482 6.0969 6.0969 6.2127 6.2127 6.4707 6.4707 7.9032 7.9032 8.2815 8.2815 8.4858 8.4858 9.0575 9.0575 9.6333 9.6333 9.7662 9.7662 10.3584 10.3584 10.5330 10.5330 10.8234 10.8234 k =-0.2023 0.5483 0.9583 ( 5367 PWs) bands (ev): -0.6321 -0.6321 -0.5568 -0.5568 3.9037 3.9037 4.3039 4.3039 5.4593 5.4593 6.1138 6.1138 6.2278 6.2278 6.4947 6.4947 7.8968 7.8968 8.3179 8.3179 8.4714 8.4714 9.1167 9.1167 9.6791 9.6791 9.7980 9.7980 10.3271 10.3271 10.5317 10.5317 10.8070 10.8070 k =-0.2088 0.5658 0.9396 ( 5365 PWs) bands (ev): -0.6422 -0.6422 -0.5562 -0.5562 3.8798 3.8798 4.2755 4.2755 5.4684 5.4684 6.1297 6.1297 6.2421 6.2421 6.5191 6.5191 7.8894 7.8894 8.3521 8.3521 8.4591 8.4591 9.1753 9.1753 9.7077 9.7077 9.8442 9.8442 10.2995 10.2995 10.5197 10.5197 10.8024 10.8024 k =-0.2152 0.5833 0.9209 ( 5367 PWs) bands (ev): -0.6513 -0.6513 -0.5557 -0.5557 3.8582 3.8582 4.2499 4.2499 5.4757 5.4757 6.1444 6.1444 6.2553 6.2553 6.5434 6.5434 7.8812 7.8812 8.3835 8.3835 8.4490 8.4490 9.2325 9.2325 9.7244 9.7244 9.8996 9.8996 10.2766 10.2766 10.4978 10.4978 10.8059 10.8059 k =-0.2217 0.6009 0.9022 ( 5373 PWs) bands (ev): -0.6595 -0.6595 -0.5553 -0.5553 3.8389 3.8389 4.2271 4.2271 5.4814 5.4814 6.1577 6.1577 6.2674 6.2674 6.5670 6.5670 7.8728 7.8728 8.4097 8.4097 8.4430 8.4430 9.2873 9.2873 9.7359 9.7359 9.9572 9.9572 10.2595 10.2595 10.4697 10.4697 10.8095 10.8095 k =-0.2282 0.6184 0.8835 ( 5373 PWs) bands (ev): -0.6667 -0.6667 -0.5549 -0.5549 3.8219 3.8219 4.2072 4.2072 5.4859 5.4859 6.1696 6.1696 6.2782 6.2782 6.5891 6.5891 7.8645 7.8645 8.4205 8.4205 8.4507 8.4507 9.3385 9.3385 9.7454 9.7454 10.0131 10.0131 10.2492 10.2492 10.4392 10.4392 10.7911 10.7911 k =-0.2347 0.6360 0.8648 ( 5377 PWs) bands (ev): -0.6729 -0.6729 -0.5546 -0.5546 3.8075 3.8075 4.1903 4.1903 5.4892 5.4892 6.1798 6.1798 6.2875 6.2875 6.6092 6.6092 7.8567 7.8567 8.4174 8.4174 8.4702 8.4702 9.3850 9.3850 9.7541 9.7541 10.0646 10.0646 10.2469 10.2469 10.4094 10.4094 10.7276 10.7276 k =-0.2411 0.6535 0.8461 ( 5390 PWs) bands (ev): -0.6779 -0.6779 -0.5543 -0.5543 3.7956 3.7956 4.1764 4.1764 5.4917 5.4917 6.1883 6.1883 6.2953 6.2953 6.6267 6.6267 7.8497 7.8497 8.4125 8.4125 8.4889 8.4889 9.4253 9.4253 9.7623 9.7623 10.1097 10.1097 10.2533 10.2533 10.3827 10.3827 10.6528 10.6528 k =-0.2476 0.6710 0.8274 ( 5390 PWs) bands (ev): -0.6819 -0.6819 -0.5541 -0.5541 3.7863 3.7863 4.1655 4.1655 5.4934 5.4934 6.1950 6.1950 6.3015 6.3015 6.6409 6.6409 7.8440 7.8440 8.4082 8.4082 8.5044 8.5044 9.4581 9.4581 9.7697 9.7697 10.1468 10.1468 10.2683 10.2683 10.3614 10.3614 10.5798 10.5798 k =-0.2541 0.6886 0.8087 ( 5385 PWs) bands (ev): -0.6848 -0.6848 -0.5539 -0.5539 3.7796 3.7796 4.1577 4.1577 5.4946 5.4946 6.1998 6.1998 6.3060 6.3060 6.6514 6.6514 7.8397 7.8397 8.4048 8.4048 8.5157 8.5157 9.4823 9.4823 9.7758 9.7758 10.1741 10.1741 10.2903 10.2903 10.3484 10.3484 10.5121 10.5121 k =-0.2605 0.7061 0.7900 ( 5387 PWs) bands (ev): -0.6865 -0.6865 -0.5538 -0.5538 3.7756 3.7756 4.1530 4.1530 5.4952 5.4952 6.2027 6.2027 6.3087 6.3087 6.6579 6.6579 7.8371 7.8371 8.4026 8.4026 8.5226 8.5226 9.4974 9.4974 9.7799 9.7799 10.1900 10.1900 10.3112 10.3112 10.3507 10.3507 10.4532 10.4532 k =-0.2670 0.7237 0.7714 ( 5387 PWs) bands (ev): -0.6871 -0.6871 -0.5538 -0.5538 3.7743 3.7743 4.1515 4.1515 5.4955 5.4955 6.2037 6.2037 6.3096 6.3096 6.6601 6.6601 7.8362 7.8362 8.4018 8.4018 8.5249 8.5249 9.5027 9.5027 9.7817 9.7817 10.1937 10.1937 10.3176 10.3176 10.3654 10.3654 10.4207 10.4207 k =-0.2670 0.7237 0.7714 ( 5387 PWs) bands (ev): -0.6871 -0.6871 -0.5538 -0.5538 3.7743 3.7743 4.1515 4.1515 5.4955 5.4955 6.2037 6.2037 6.3096 6.3096 6.6601 6.6601 7.8362 7.8362 8.4018 8.4018 8.5249 8.5249 9.5027 9.5027 9.7817 9.7817 10.1937 10.1937 10.3176 10.3176 10.3654 10.3654 10.4207 10.4207 k =-0.2605 0.7060 0.7525 ( 5389 PWs) bands (ev): -0.6897 -0.6897 -0.5360 -0.5360 3.7564 3.7564 4.1548 4.1548 5.4962 5.4962 6.1927 6.1927 6.3050 6.3050 6.6474 6.6474 7.8425 7.8425 8.4292 8.4292 8.5050 8.5050 9.4502 9.4502 9.7874 9.7874 10.2386 10.2386 10.3241 10.3241 10.4236 10.4236 10.4636 10.4636 k =-0.2540 0.6884 0.7337 ( 5381 PWs) bands (ev): -0.6969 -0.6969 -0.5207 -0.5207 3.7468 3.7468 4.1636 4.1636 5.4918 5.4918 6.1808 6.1808 6.3045 6.3045 6.6374 6.6374 7.8463 7.8463 8.4498 8.4498 8.4896 8.4896 9.3957 9.3957 9.7827 9.7827 10.2754 10.2754 10.3101 10.3101 10.5038 10.5038 10.5119 10.5119 k =-0.2475 0.6707 0.7149 ( 5387 PWs) bands (ev): -0.7086 -0.7086 -0.5080 -0.5080 3.7457 3.7457 4.1781 4.1781 5.4825 5.4825 6.1690 6.1690 6.3074 6.3074 6.6303 6.6303 7.8473 7.8473 8.4510 8.4510 8.4904 8.4904 9.3403 9.3403 9.7680 9.7680 10.2854 10.2854 10.3135 10.3135 10.5646 10.5646 10.5844 10.5844 k =-0.2410 0.6531 0.6961 ( 5379 PWs) bands (ev): -0.7246 -0.7246 -0.4981 -0.4981 3.7526 3.7526 4.1982 4.1982 5.4685 5.4685 6.1579 6.1579 6.3129 6.3129 6.6261 6.6261 7.8454 7.8454 8.4364 8.4364 8.5035 8.5035 9.2847 9.2847 9.7439 9.7439 10.2676 10.2676 10.3368 10.3368 10.6207 10.6207 10.6612 10.6612 k =-0.2345 0.6354 0.6773 ( 5369 PWs) bands (ev): -0.7449 -0.7449 -0.4908 -0.4908 3.7674 3.7674 4.2240 4.2240 5.4503 5.4503 6.1480 6.1480 6.3206 6.3206 6.6247 6.6247 7.8399 7.8399 8.4188 8.4188 8.5156 8.5156 9.2296 9.2296 9.7108 9.7108 10.2461 10.2461 10.3564 10.3564 10.6795 10.6795 10.7308 10.7308 k =-0.2279 0.6178 0.6585 ( 5373 PWs) bands (ev): -0.7692 -0.7692 -0.4861 -0.4861 3.7895 3.7895 4.2553 4.2553 5.4284 5.4284 6.1396 6.1396 6.3303 6.3303 6.6262 6.6262 7.8305 7.8305 8.4009 8.4009 8.5242 8.5242 9.1756 9.1756 9.6697 9.6697 10.2221 10.2221 10.3717 10.3717 10.7405 10.7405 10.7892 10.7892 k =-0.2214 0.6001 0.6397 ( 5363 PWs) bands (ev): -0.7972 -0.7972 -0.4841 -0.4841 3.8183 3.8183 4.2921 4.2921 5.4035 5.4035 6.1330 6.1330 6.3417 6.3417 6.6305 6.6305 7.8166 7.8166 8.3830 8.3830 8.5291 8.5291 9.1231 9.1231 9.6215 9.6215 10.1951 10.1951 10.3832 10.3832 10.8030 10.8030 10.8288 10.8288 k =-0.2149 0.5825 0.6208 ( 5365 PWs) bands (ev): -0.8287 -0.8287 -0.4847 -0.4847 3.8532 3.8532 4.3343 4.3343 5.3764 5.3764 6.1283 6.1283 6.3546 6.3546 6.6378 6.6378 7.7980 7.7980 8.3651 8.3651 8.5305 8.5305 9.0725 9.0725 9.5671 9.5671 10.1648 10.1648 10.3914 10.3914 10.8354 10.8354 10.8667 10.8667 k =-0.2084 0.5648 0.6020 ( 5365 PWs) bands (ev): -0.8632 -0.8632 -0.4877 -0.4877 3.8932 3.8932 4.3818 4.3818 5.3481 5.3481 6.1256 6.1256 6.3690 6.3690 6.6479 6.6479 7.7744 7.7744 8.3472 8.3472 8.5286 8.5286 9.0242 9.0242 9.5077 9.5077 10.1307 10.1307 10.3963 10.3963 10.8128 10.8128 10.9308 10.9342 k =-0.2019 0.5472 0.5832 ( 5369 PWs) bands (ev): -0.9005 -0.9005 -0.4930 -0.4930 3.9372 3.9372 4.4342 4.4342 5.3198 5.3198 6.1248 6.1248 6.3846 6.3846 6.6608 6.6608 7.7459 7.7459 8.3292 8.3292 8.5239 8.5239 8.9783 8.9783 9.4443 9.4443 10.0928 10.0928 10.3973 10.3973 10.7784 10.7784 10.9621 10.9621 k =-0.1954 0.5295 0.5644 ( 5377 PWs) bands (ev): -0.9402 -0.9402 -0.5004 -0.5004 3.9838 3.9838 4.4915 4.4915 5.2929 5.2929 6.1261 6.1261 6.4012 6.4012 6.6765 6.6765 7.7124 7.7124 8.3111 8.3111 8.5167 8.5167 8.9353 8.9353 9.3779 9.3779 10.0510 10.0510 10.3929 10.3929 10.7409 10.7409 10.9732 10.9733 k =-0.1889 0.5119 0.5456 ( 5373 PWs) bands (ev): -0.9818 -0.9818 -0.5099 -0.5099 4.0314 4.0314 4.5534 4.5534 5.2689 5.2689 6.1295 6.1295 6.4187 6.4187 6.6950 6.6950 7.6744 7.6744 8.2927 8.2927 8.5075 8.5075 8.8954 8.8954 9.3093 9.3093 10.0058 10.0058 10.3805 10.3805 10.7061 10.7061 10.9783 10.9783 k =-0.1824 0.4942 0.5268 ( 5379 PWs) bands (ev): -1.0250 -1.0250 -0.5211 -0.5211 4.0781 4.0781 4.6197 4.6197 5.2499 5.2499 6.1348 6.1348 6.4370 6.4370 6.7162 6.7162 7.6323 7.6323 8.2739 8.2739 8.4964 8.4964 8.8588 8.8588 9.2394 9.2394 9.9576 9.9576 10.3572 10.3572 10.6786 10.6786 10.9775 10.9775 k =-0.1758 0.4766 0.5080 ( 5377 PWs) bands (ev): -1.0695 -1.0695 -0.5340 -0.5340 4.1215 4.1215 4.6901 4.6901 5.2380 5.2380 6.1421 6.1421 6.4558 6.4558 6.7401 6.7401 7.5866 7.5866 8.2545 8.2545 8.4838 8.4838 8.8258 8.8258 9.1687 9.1687 9.9071 9.9071 10.3214 10.3214 10.6614 10.6614 10.9708 10.9708 k =-0.1693 0.4589 0.4892 ( 5373 PWs) bands (ev): -1.1148 -1.1148 -0.5483 -0.5483 4.1592 4.1592 4.7644 4.7644 5.2355 5.2355 6.1513 6.1513 6.4749 6.4749 6.7667 6.7667 7.5378 7.5378 8.2346 8.2346 8.4698 8.4698 8.7967 8.7967 9.0979 9.0979 9.8552 9.8552 10.2737 10.2737 10.6546 10.6546 10.9583 10.9583 k =-0.1628 0.4413 0.4703 ( 5377 PWs) bands (ev): -1.1607 -1.1607 -0.5639 -0.5639 4.1889 4.1889 4.8424 4.8424 5.2449 5.2449 6.1624 6.1624 6.4942 6.4942 6.7958 6.7958 7.4867 7.4867 8.2139 8.2139 8.4548 8.4548 8.7717 8.7717 9.0275 9.0275 9.8025 9.8025 10.2168 10.2168 10.6562 10.6562 10.9401 10.9401 k =-0.1563 0.4236 0.4515 ( 5373 PWs) bands (ev): -1.2068 -1.2068 -0.5805 -0.5805 4.2087 4.2087 4.9237 4.9237 5.2676 5.2676 6.1753 6.1753 6.5134 6.5134 6.8273 6.8273 7.4339 7.4339 8.1922 8.1922 8.4388 8.4388 8.7510 8.7510 8.9579 8.9579 9.7499 9.7499 10.1535 10.1535 10.6638 10.6638 10.9161 10.9161 k =-0.1498 0.4060 0.4327 ( 5369 PWs) bands (ev): -1.2529 -1.2529 -0.5979 -0.5979 4.2177 4.2177 5.0079 5.0079 5.3046 5.3046 6.1899 6.1899 6.5323 6.5323 6.8612 6.8612 7.3802 7.3802 8.1697 8.1697 8.4220 8.4220 8.7348 8.7348 8.8894 8.8894 9.6982 9.6982 10.0859 10.0859 10.6754 10.6754 10.8863 10.8863 k =-0.1433 0.3883 0.4139 ( 5369 PWs) bands (ev): -1.2986 -1.2986 -0.6160 -0.6160 4.2162 4.2162 5.0947 5.0947 5.3556 5.3556 6.2061 6.2061 6.5507 6.5507 6.8973 6.8973 7.3261 7.3261 8.1460 8.1460 8.4046 8.4046 8.7233 8.7233 8.8223 8.8223 9.6479 9.6479 10.0156 10.0156 10.6897 10.6897 10.8510 10.8510 k =-0.1368 0.3707 0.3951 ( 5371 PWs) bands (ev): -1.3438 -1.3438 -0.6346 -0.6346 4.2052 4.2052 5.1835 5.1835 5.4193 5.4193 6.2240 6.2240 6.5685 6.5685 6.9354 6.9354 7.2725 7.2725 8.1212 8.1212 8.3867 8.3867 8.7166 8.7166 8.7570 8.7570 9.5997 9.5997 9.9436 9.9436 10.7054 10.7054 10.8106 10.8106 k =-0.1303 0.3530 0.3763 ( 5371 PWs) bands (ev): -1.3881 -1.3881 -0.6535 -0.6535 4.1864 4.1864 5.2735 5.2735 5.4942 5.4942 6.2433 6.2433 6.5854 6.5854 6.9749 6.9749 7.2204 7.2204 8.0952 8.0952 8.3685 8.3685 8.6933 8.6933 8.7151 8.7151 9.5540 9.5540 9.8704 9.8704 10.7207 10.7207 10.7667 10.7667 k =-0.1237 0.3354 0.3575 ( 5363 PWs) bands (ev): -1.4314 -1.4314 -0.6725 -0.6725 4.1615 4.1615 5.3641 5.3641 5.5783 5.5783 6.2641 6.2641 6.6014 6.6014 7.0147 7.0147 7.1715 7.1715 8.0681 8.0681 8.3501 8.3501 8.6321 8.6321 8.7183 8.7183 9.5114 9.5114 9.7967 9.7967 10.7078 10.7078 10.7468 10.7468 k =-0.1172 0.3177 0.3386 ( 5367 PWs) bands (ev): -1.4734 -1.4734 -0.6914 -0.6914 4.1323 4.1323 5.4548 5.4548 5.6695 5.6695 6.2864 6.2864 6.6163 6.6163 7.0486 7.0486 7.1328 7.1328 8.0397 8.0397 8.3317 8.3317 8.5730 8.5730 8.7267 8.7267 9.4720 9.4720 9.7225 9.7225 10.6558 10.6558 10.7622 10.7622 k =-0.1107 0.3001 0.3198 ( 5363 PWs) bands (ev): -1.5141 -1.5141 -0.7102 -0.7102 4.1001 4.1001 5.5450 5.5450 5.7658 5.7658 6.3100 6.3100 6.6301 6.6301 7.0473 7.0473 7.1339 7.1339 8.0101 8.0101 8.3133 8.3133 8.5163 8.5163 8.7400 8.7400 9.4362 9.4362 9.6480 9.6480 10.5978 10.5978 10.7799 10.7799 k =-0.1042 0.2824 0.3010 ( 5367 PWs) bands (ev): -1.5532 -1.5532 -0.7286 -0.7286 4.0661 4.0661 5.6342 5.6342 5.8649 5.8649 6.3351 6.3351 6.6428 6.6428 7.0147 7.0147 7.1720 7.1720 7.9796 7.9796 8.2950 8.2950 8.4621 8.4621 8.7582 8.7582 9.4040 9.4040 9.5734 9.5734 10.5363 10.5363 10.7978 10.7978 k =-0.0977 0.2648 0.2822 ( 5367 PWs) bands (ev): -1.5906 -1.5906 -0.7466 -0.7466 4.0313 4.0313 5.7220 5.7220 5.9642 5.9642 6.3616 6.3616 6.6544 6.6544 6.9805 6.9805 7.2186 7.2186 7.9480 7.9480 8.2771 8.2771 8.4105 8.4105 8.7811 8.7811 9.3754 9.3754 9.4988 9.4988 10.4724 10.4724 10.8154 10.8154 k =-0.0912 0.2471 0.2634 ( 5375 PWs) bands (ev): -1.6261 -1.6261 -0.7639 -0.7639 3.9964 3.9964 5.8078 5.8078 6.0605 6.0605 6.3896 6.3896 6.6651 6.6651 6.9522 6.9522 7.2682 7.2682 7.9157 7.9157 8.2596 8.2596 8.3616 8.3616 8.8083 8.8083 9.3497 9.3497 9.4247 9.4247 10.4068 10.4068 10.8325 10.8325 k =-0.0847 0.2295 0.2446 ( 5371 PWs) bands (ev): -1.6596 -1.6596 -0.7806 -0.7806 3.9622 3.9622 5.8911 5.8911 6.1503 6.1503 6.4186 6.4186 6.6751 6.6751 6.9340 6.9340 7.3193 7.3193 7.8827 7.8827 8.2426 8.2426 8.3154 8.3154 8.8396 8.8396 9.3210 9.3210 9.3569 9.3569 10.3402 10.3402 10.8489 10.8489 k =-0.0782 0.2118 0.2258 ( 5375 PWs) bands (ev): -1.6911 -1.6911 -0.7964 -0.7964 3.9290 3.9290 5.9712 5.9712 6.2297 6.2297 6.4472 6.4472 6.6845 6.6845 6.9309 6.9309 7.3716 7.3716 7.8493 7.8493 8.2259 8.2259 8.2722 8.2722 8.8743 8.8743 9.2616 9.2616 9.3228 9.3228 10.2733 10.2733 10.8643 10.8643 k =-0.0716 0.1942 0.2069 ( 5379 PWs) bands (ev): -1.7204 -1.7204 -0.8113 -0.8113 3.8973 3.8973 6.0473 6.0473 6.2959 6.2959 6.4719 6.4719 6.6936 6.6936 6.9485 6.9485 7.4244 7.4244 7.8158 7.8158 8.2088 8.2088 8.2329 8.2329 8.9119 8.9119 9.1862 9.1862 9.3076 9.3076 10.2069 10.2069 10.8788 10.8788 k =-0.0651 0.1765 0.1881 ( 5383 PWs) bands (ev): -1.7474 -1.7474 -0.8252 -0.8252 3.8675 3.8675 6.1186 6.1186 6.3488 6.3488 6.4884 6.4884 6.7025 6.7025 6.9902 6.9902 7.4777 7.4777 7.7823 7.7823 8.1853 8.1853 8.2036 8.2036 8.9516 8.9516 9.1079 9.1079 9.2979 9.2979 10.1419 10.1419 10.8921 10.8922 k =-0.0586 0.1589 0.1693 ( 5379 PWs) bands (ev): -1.7720 -1.7720 -0.8380 -0.8380 3.8399 3.8399 6.1843 6.1843 6.3911 6.3911 6.4952 6.4952 6.7116 6.7116 7.0547 7.0547 7.5310 7.5310 7.7493 7.7493 8.1528 8.1528 8.1868 8.1868 8.9904 8.9904 9.0299 9.0299 9.2920 9.2920 10.0789 10.0789 10.9042 10.9042 k =-0.0521 0.1412 0.1505 ( 5389 PWs) bands (ev): -1.7943 -1.7943 -0.8497 -0.8497 3.8146 3.8146 6.2433 6.2433 6.4252 6.4252 6.4940 6.4940 6.7213 6.7213 7.1363 7.1363 7.5842 7.5842 7.7171 7.7171 8.1202 8.1202 8.1737 8.1737 8.9432 8.9432 9.0365 9.0365 9.2897 9.2897 10.0190 10.0190 10.9146 10.9146 k =-0.0456 0.1236 0.1317 ( 5389 PWs) bands (ev): -1.8140 -1.8140 -0.8601 -0.8601 3.7919 3.7919 6.2948 6.2948 6.4521 6.4521 6.4895 6.4895 6.7321 6.7321 7.2280 7.2280 7.6372 7.6372 7.6862 7.6862 8.0895 8.0895 8.1623 8.1623 8.8601 8.8601 9.0763 9.0763 9.2907 9.2907 9.9629 9.9629 10.9218 10.9218 k =-0.0391 0.1059 0.1129 ( 5391 PWs) bands (ev): -1.8313 -1.8313 -0.8693 -0.8693 3.7719 3.7719 6.3381 6.3381 6.4648 6.4648 6.4923 6.4923 6.7443 6.7443 7.3239 7.3239 7.6566 7.6566 7.6905 7.6905 8.0610 8.0610 8.1524 8.1524 8.7751 8.7751 9.1138 9.1138 9.2950 9.2950 9.9116 9.9116 10.9045 10.9045 k =-0.0326 0.0883 0.0941 ( 5383 PWs) bands (ev): -1.8459 -1.8459 -0.8771 -0.8771 3.7548 3.7548 6.3730 6.3730 6.4604 6.4604 6.5079 6.5079 6.7580 6.7580 7.4188 7.4188 7.6299 7.6299 7.7437 7.7437 8.0348 8.0348 8.1438 8.1438 8.6890 8.6890 9.1470 9.1470 9.3024 9.3024 9.8661 9.8661 10.8608 10.8608 k =-0.0261 0.0706 0.0753 ( 5379 PWs) bands (ev): -1.8579 -1.8579 -0.8835 -0.8835 3.7406 3.7406 6.3997 6.3997 6.4530 6.4530 6.5237 6.5237 6.7722 6.7722 7.5074 7.5074 7.6062 7.6062 7.7979 7.7979 8.0115 8.0115 8.1366 8.1366 8.6029 8.6029 9.1741 9.1741 9.3126 9.3126 9.8273 9.8273 10.8195 10.8195 k =-0.0195 0.0530 0.0564 ( 5373 PWs) bands (ev): -1.8673 -1.8673 -0.8886 -0.8886 3.7296 3.7296 6.4177 6.4177 6.4477 6.4477 6.5362 6.5362 6.7859 6.7859 7.5828 7.5828 7.5880 7.5880 7.8519 7.8519 7.9930 7.9930 8.1307 8.1307 8.5190 8.5190 9.1942 9.1942 9.3244 9.3244 9.7960 9.7960 10.7846 10.7846 k =-0.0130 0.0353 0.0376 ( 5377 PWs) bands (ev): -1.8741 -1.8741 -0.8922 -0.8922 3.7216 3.7216 6.4257 6.4257 6.4478 6.4478 6.5449 6.5449 6.7974 6.7974 7.5714 7.5714 7.6444 7.6444 7.8978 7.8978 7.9866 7.9866 8.1259 8.1259 8.4417 8.4417 9.2075 9.2075 9.3356 9.3356 9.7730 9.7730 10.7581 10.7581 k =-0.0065 0.0177 0.0188 ( 5393 PWs) bands (ev): -1.8781 -1.8781 -0.8944 -0.8944 3.7168 3.7168 6.4265 6.4265 6.4515 6.4515 6.5500 6.5500 6.8051 6.8051 7.5621 7.5621 7.6828 7.6828 7.9170 7.9170 8.0042 8.0042 8.1222 8.1222 8.3814 8.3814 9.2150 9.2150 9.3436 9.3436 9.7590 9.7590 10.7414 10.7414 k = 0.0000 0.0000 0.0000 ( 5409 PWs) bands (ev): -1.8795 -1.8795 -0.8951 -0.8951 3.7152 3.7152 6.4262 6.4262 6.4533 6.4533 6.5517 6.5517 6.8078 6.8078 7.5589 7.5589 7.6962 7.6962 7.9186 7.9186 8.0193 8.0193 8.1203 8.1203 8.3569 8.3569 9.2173 9.2173 9.3465 9.3465 9.7543 9.7543 10.7358 10.7358 k = 0.0000 0.0000 0.0000 ( 5409 PWs) bands (ev): -1.8795 -1.8795 -0.8951 -0.8951 3.7152 3.7152 6.4262 6.4262 6.4533 6.4533 6.5517 6.5517 6.8078 6.8078 7.5589 7.5589 7.6962 7.6962 7.9186 7.9186 8.0193 8.0193 8.1203 8.1203 8.3569 8.3569 9.2173 9.2173 9.3465 9.3465 9.7543 9.7543 10.7358 10.7358 k = 0.0250 0.0092 0.0000 ( 5409 PWs) bands (ev): -1.8782 -1.8782 -0.8971 -0.8971 3.7180 3.7180 6.3954 6.3954 6.4798 6.4798 6.5520 6.5520 6.8062 6.8062 7.5561 7.5561 7.6983 7.6983 7.9187 7.9187 8.0221 8.0221 8.1202 8.1202 8.3615 8.3615 9.2186 9.2186 9.3474 9.3474 9.7536 9.7536 10.7364 10.7364 k = 0.0500 0.0184 0.0000 ( 5393 PWs) bands (ev): -1.8746 -1.8746 -0.9030 -0.9030 3.7262 3.7262 6.3519 6.3519 6.5074 6.5074 6.5558 6.5558 6.8016 6.8016 7.5477 7.5477 7.7045 7.7045 7.9190 7.9190 8.0305 8.0305 8.1201 8.1201 8.3751 8.3751 9.2222 9.2222 9.3500 9.3500 9.7517 9.7517 10.7383 10.7383 k = 0.0750 0.0277 0.0000 ( 5393 PWs) bands (ev): -1.8685 -1.8685 -0.9126 -0.9126 3.7399 3.7399 6.3066 6.3066 6.5180 6.5180 6.5704 6.5704 6.7942 6.7942 7.5344 7.5344 7.7145 7.7145 7.9195 7.9195 8.0442 8.0442 8.1205 8.1205 8.3970 8.3970 9.2283 9.2283 9.3543 9.3543 9.7487 9.7487 10.7414 10.7414 k = 0.1000 0.0369 0.0000 ( 5389 PWs) bands (ev): -1.8599 -1.8599 -0.9260 -0.9260 3.7586 3.7586 6.2608 6.2608 6.5149 6.5149 6.5911 6.5911 6.7843 6.7843 7.5172 7.5172 7.7280 7.7280 7.9202 7.9202 8.0627 8.0627 8.1219 8.1219 8.4261 8.4261 9.2367 9.2367 9.3603 9.3603 9.7445 9.7445 10.7456 10.7456 k = 0.1250 0.0461 0.0000 ( 5397 PWs) bands (ev): -1.8490 -1.8490 -0.9429 -0.9429 3.7822 3.7822 6.2153 6.2153 6.5063 6.5063 6.6088 6.6088 6.7723 6.7723 7.4972 7.4972 7.7446 7.7446 7.9211 7.9211 8.0854 8.0854 8.1251 8.1251 8.4611 8.4611 9.2474 9.2474 9.3679 9.3679 9.7394 9.7394 10.7508 10.7508 k = 0.1500 0.0553 0.0000 ( 5393 PWs) bands (ev): -1.8358 -1.8358 -0.9632 -0.9632 3.8102 3.8102 6.1709 6.1709 6.4951 6.4951 6.6203 6.6203 6.7587 6.7587 7.4752 7.4752 7.7636 7.7636 7.9221 7.9221 8.1117 8.1117 8.1309 8.1309 8.5010 8.5010 9.2601 9.2601 9.3769 9.3769 9.7335 9.7335 10.7569 10.7569 k = 0.1750 0.0646 0.0000 ( 5389 PWs) bands (ev): -1.8202 -1.8202 -0.9865 -0.9865 3.8420 3.8420 6.1281 6.1281 6.4824 6.4824 6.6244 6.6244 6.7440 6.7440 7.4523 7.4523 7.7845 7.7845 7.9232 7.9232 8.1398 8.1398 8.1408 8.1408 8.5444 8.5444 9.2748 9.2748 9.3873 9.3873 9.7270 9.7270 10.7635 10.7635 k = 0.2000 0.0738 0.0000 ( 5401 PWs) bands (ev): -1.8024 -1.8024 -1.0127 -1.0127 3.8772 3.8772 6.0873 6.0873 6.4687 6.4687 6.6205 6.6205 6.7285 6.7285 7.4290 7.4290 7.8068 7.8068 7.9245 7.9245 8.1522 8.1522 8.1719 8.1719 8.5903 8.5903 9.2911 9.2911 9.3989 9.3989 9.7200 9.7200 10.7694 10.7697 k = 0.2250 0.0830 0.0000 ( 5409 PWs) bands (ev): -1.7824 -1.7824 -1.0415 -1.0415 3.9150 3.9150 6.0490 6.0490 6.4546 6.4546 6.6090 6.6090 6.7129 6.7129 7.4061 7.4061 7.8298 7.8298 7.9258 7.9258 8.1680 8.1680 8.2044 8.2044 8.6378 8.6378 9.3089 9.3089 9.4115 9.4115 9.7127 9.7127 10.7305 10.7306 k = 0.2500 0.0922 0.0000 ( 5410 PWs) bands (ev): -1.7603 -1.7603 -1.0725 -1.0725 3.9547 3.9547 6.0135 6.0135 6.4404 6.4404 6.5905 6.5905 6.6974 6.6974 7.3840 7.3840 7.8532 7.8532 7.9271 7.9271 8.1870 8.1870 8.2373 8.2373 8.6857 8.6857 9.3277 9.3277 9.4247 9.4247 9.7054 9.7054 10.6914 10.6914 k = 0.2750 0.1015 0.0000 ( 5378 PWs) bands (ev): -1.7361 -1.7361 -1.1054 -1.1054 3.9955 3.9955 5.9812 5.9812 6.4265 6.4265 6.5661 6.5661 6.6825 6.6825 7.3632 7.3632 7.8762 7.8762 7.9285 7.9285 8.2085 8.2085 8.2699 8.2699 8.7332 8.7332 9.3473 9.3473 9.4385 9.4385 9.6982 9.6982 10.6529 10.6530 k = 0.3000 0.1107 0.0000 ( 5386 PWs) bands (ev): -1.7100 -1.7100 -1.1400 -1.1400 4.0363 4.0363 5.9522 5.9522 6.4130 6.4130 6.5372 6.5372 6.6683 6.6683 7.3439 7.3439 7.8985 7.8985 7.9298 7.9298 8.2316 8.2316 8.3015 8.3015 8.7792 8.7792 9.3671 9.3671 9.4524 9.4524 9.6914 9.6914 10.6160 10.6160 k = 0.3250 0.1199 0.0000 ( 5386 PWs) bands (ev): -1.6820 -1.6820 -1.1760 -1.1760 4.0762 4.0762 5.9268 5.9268 6.4002 6.4002 6.5058 6.5058 6.6553 6.6553 7.3264 7.3264 7.9195 7.9195 7.9311 7.9311 8.2554 8.2554 8.3313 8.3313 8.8230 8.8230 9.3866 9.3866 9.4660 9.4660 9.6850 9.6850 10.5813 10.5813 k = 0.3500 0.1291 0.0000 ( 5386 PWs) bands (ev): -1.6524 -1.6524 -1.2130 -1.2130 4.1140 4.1140 5.9050 5.9050 6.3879 6.3879 6.4737 6.4737 6.6436 6.6436 7.3109 7.3109 7.9322 7.9322 7.9389 7.9389 8.2786 8.2786 8.3588 8.3588 8.8634 8.8634 9.4052 9.4052 9.4790 9.4790 9.6792 9.6792 10.5494 10.5494 k = 0.3750 0.1384 0.0000 ( 5402 PWs) bands (ev): -1.6211 -1.6211 -1.2507 -1.2507 4.1487 4.1487 5.8870 5.8870 6.3760 6.3760 6.4435 6.4435 6.6334 6.6334 7.2976 7.2976 7.9333 7.9333 7.9559 7.9559 8.3005 8.3005 8.3831 8.3831 8.8997 8.8997 9.4224 9.4224 9.4910 9.4910 9.6742 9.6742 10.5212 10.5212 k = 0.4000 0.1476 0.0000 ( 5410 PWs) bands (ev): -1.5885 -1.5885 -1.2889 -1.2889 4.1791 4.1791 5.8726 5.8726 6.3636 6.3636 6.4176 6.4176 6.6248 6.6248 7.2865 7.2865 7.9342 7.9342 7.9705 7.9705 8.3198 8.3198 8.4039 8.4039 8.9308 8.9308 9.4376 9.4376 9.5015 9.5015 9.6700 9.6700 10.4972 10.4972 k = 0.4250 0.1568 0.0000 ( 5410 PWs) bands (ev): -1.5546 -1.5546 -1.3272 -1.3272 4.2041 4.2041 5.8618 5.8618 6.3506 6.3506 6.3986 6.3986 6.6181 6.6181 7.2778 7.2778 7.9349 7.9349 7.9821 7.9821 8.3359 8.3359 8.4205 8.4205 8.9560 8.9560 9.4501 9.4501 9.5102 9.5102 9.6668 9.6668 10.4779 10.4779 k = 0.4500 0.1660 0.0000 ( 5426 PWs) bands (ev): -1.5198 -1.5198 -1.3652 -1.3652 4.2227 4.2227 5.8543 5.8543 6.3381 6.3381 6.3867 6.3867 6.6132 6.6132 7.2715 7.2715 7.9354 7.9354 7.9906 7.9906 8.3479 8.3479 8.4327 8.4327 8.9746 8.9746 9.4594 9.4594 9.5166 9.5166 9.6644 9.6644 10.4638 10.4638 k = 0.4750 0.1753 0.0000 ( 5426 PWs) bands (ev): -1.4854 -1.4854 -1.4016 -1.4016 4.2342 4.2342 5.8499 5.8499 6.3291 6.3291 6.3805 6.3805 6.6102 6.6102 7.2677 7.2677 7.9357 7.9357 7.9958 7.9958 8.3553 8.3553 8.4402 8.4402 8.9860 8.9860 9.4652 9.4652 9.5206 9.5206 9.6630 9.6630 10.4552 10.4552 k = 0.5000 0.1845 0.0000 ( 5442 PWs) bands (ev): -1.4622 -1.4622 -1.4255 -1.4255 4.2381 4.2381 5.8485 5.8485 6.3258 6.3258 6.3786 6.3786 6.6092 6.6092 7.2665 7.2665 7.9359 7.9359 7.9975 7.9975 8.3578 8.3578 8.4427 8.4427 8.9898 8.9898 9.4672 9.4672 9.5219 9.5219 9.6625 9.6625 10.4523 10.4523 k = 0.5000 0.1845 0.0000 ( 5442 PWs) bands (ev): -1.4622 -1.4622 -1.4255 -1.4255 4.2381 4.2381 5.8485 5.8485 6.3258 6.3258 6.3786 6.3786 6.6092 6.6092 7.2665 7.2665 7.9359 7.9359 7.9975 7.9975 8.3578 8.3578 8.4427 8.4427 8.9898 8.9898 9.4672 9.4672 9.5219 9.5219 9.6625 9.6625 10.4523 10.4523 k = 0.4935 0.2020 0.0187 ( 5426 PWs) bands (ev): -1.4610 -1.4610 -1.4244 -1.4244 4.2398 4.2398 5.8411 5.8411 6.3272 6.3272 6.3806 6.3806 6.6107 6.6107 7.2572 7.2572 7.9304 7.9304 8.0059 8.0059 8.3555 8.3555 8.4470 8.4470 8.9915 8.9915 9.4663 9.4663 9.5208 9.5208 9.6612 9.6612 10.4477 10.4477 k = 0.4871 0.2196 0.0374 ( 5422 PWs) bands (ev): -1.4576 -1.4576 -1.4212 -1.4212 4.2446 4.2446 5.8199 5.8199 6.3310 6.3310 6.3860 6.3860 6.6152 6.6152 7.2303 7.2303 7.9185 7.9185 8.0259 8.0259 8.3496 8.3496 8.4589 8.4589 8.9964 8.9964 9.4640 9.4640 9.5175 9.5175 9.6574 9.6574 10.4343 10.4343 k = 0.4806 0.2371 0.0561 ( 5416 PWs) bands (ev): -1.4519 -1.4519 -1.4158 -1.4158 4.2526 4.2526 5.7867 5.7867 6.3358 6.3358 6.3936 6.3936 6.6228 6.6228 7.1882 7.1882 7.9044 7.9044 8.0515 8.0515 8.3424 8.3424 8.4762 8.4762 9.0045 9.0045 9.4604 9.4604 9.5126 9.5126 9.6511 9.6511 10.4127 10.4127 k = 0.4741 0.2546 0.0748 ( 5416 PWs) bands (ev): -1.4440 -1.4440 -1.4083 -1.4083 4.2639 4.2639 5.7441 5.7441 6.3405 6.3405 6.4016 6.4016 6.6333 6.6333 7.1345 7.1345 7.8884 7.8884 8.0799 8.0799 8.3356 8.3356 8.4975 8.4975 9.0154 9.0154 9.4562 9.4562 9.5067 9.5067 9.6429 9.6429 10.3841 10.3841 k = 0.4676 0.2722 0.0935 ( 5416 PWs) bands (ev): -1.4338 -1.4338 -1.3988 -1.3988 4.2782 4.2782 5.6941 5.6941 6.3434 6.3434 6.4085 6.4085 6.6463 6.6463 7.0734 7.0734 7.8697 7.8697 8.1100 8.1100 8.3305 8.3305 8.5214 8.5214 9.0288 9.0288 9.4520 9.4520 9.5007 9.5008 9.6331 9.6331 10.3498 10.3498 k = 0.4612 0.2897 0.1122 ( 5422 PWs) bands (ev): -1.4215 -1.4215 -1.3872 -1.3872 4.2955 4.2955 5.6386 5.6386 6.3422 6.3422 6.4132 6.4132 6.6607 6.6607 7.0096 7.0096 7.8472 7.8472 8.1412 8.1412 8.3281 8.3281 8.5471 8.5471 9.0441 9.0441 9.4486 9.4486 9.4954 9.4954 9.6221 9.6221 10.3116 10.3116 k = 0.4547 0.3073 0.1309 ( 5422 PWs) bands (ev): -1.4070 -1.4070 -1.3735 -1.3735 4.3157 4.3157 5.5789 5.5789 6.3333 6.3333 6.4156 6.4156 6.6756 6.6756 6.9487 6.9487 7.8200 7.8200 8.1734 8.1734 8.3291 8.3291 8.5737 8.5737 9.0608 9.0608 9.4467 9.4467 9.4914 9.4914 9.6106 9.6106 10.2711 10.2711 k = 0.4482 0.3248 0.1496 ( 5414 PWs) bands (ev): -1.3905 -1.3905 -1.3579 -1.3579 4.3388 4.3388 5.5162 5.5162 6.3119 6.3119 6.4159 6.4159 6.6895 6.6895 6.8973 6.8973 7.7878 7.7878 8.2067 8.2067 8.3337 8.3337 8.6007 8.6007 9.0779 9.0779 9.4467 9.4467 9.4896 9.4896 9.5990 9.5990 10.2301 10.2301 k = 0.4418 0.3423 0.1683 ( 5410 PWs) bands (ev): -1.3719 -1.3719 -1.3403 -1.3403 4.3645 4.3645 5.4513 5.4513 6.2734 6.2734 6.4144 6.4144 6.7019 6.7019 6.8610 6.8610 7.7507 7.7507 8.2412 8.2412 8.3416 8.3416 8.6278 8.6278 9.0944 9.0944 9.4492 9.4492 9.4907 9.4907 9.5880 9.5880 10.1905 10.1905 k = 0.4353 0.3599 0.1870 ( 5414 PWs) bands (ev): -1.3514 -1.3514 -1.3208 -1.3208 4.3926 4.3926 5.3848 5.3848 6.2155 6.2155 6.4111 6.4111 6.7130 6.7130 6.8424 6.8424 7.7091 7.7091 8.2768 8.2768 8.3522 8.3522 8.6551 8.6551 9.1093 9.1093 9.4541 9.4541 9.4952 9.4952 9.5783 9.5783 10.1542 10.1542 k = 0.4288 0.3774 0.2056 ( 5410 PWs) bands (ev): -1.3290 -1.3290 -1.2996 -1.2996 4.4229 4.4229 5.3173 5.3173 6.1399 6.1399 6.4064 6.4064 6.7239 6.7239 6.8392 6.8392 7.6638 7.6638 8.3126 8.3126 8.3655 8.3655 8.6829 8.6829 9.1211 9.1211 9.4614 9.4614 9.5034 9.5034 9.5707 9.5707 10.1232 10.1232 k = 0.4223 0.3950 0.2243 ( 5406 PWs) bands (ev): -1.3048 -1.3048 -1.2766 -1.2766 4.4551 4.4551 5.2493 5.2493 6.0504 6.0504 6.4003 6.4003 6.7348 6.7348 6.8481 6.8481 7.6154 7.6154 8.3444 8.3444 8.3845 8.3845 8.7120 8.7120 9.1287 9.1287 9.4708 9.4708 9.5145 9.5145 9.5673 9.5673 10.0990 10.0990 k = 0.4159 0.4125 0.2430 ( 5404 PWs) bands (ev): -1.2790 -1.2790 -1.2520 -1.2520 4.4888 4.4888 5.1812 5.1812 5.9514 5.9514 6.3929 6.3929 6.7441 6.7441 6.8666 6.8666 7.5648 7.5648 8.3637 8.3637 8.4165 8.4165 8.7434 8.7434 9.1309 9.1309 9.4821 9.4821 9.5250 9.5250 9.5722 9.5722 10.0833 10.0833 k = 0.4094 0.4300 0.2617 ( 5404 PWs) bands (ev): -1.2515 -1.2515 -1.2258 -1.2258 4.5234 4.5234 5.1134 5.1134 5.8465 5.8465 6.3846 6.3846 6.7499 6.7499 6.8940 6.8940 7.5128 7.5128 8.3721 8.3721 8.4590 8.4590 8.7780 8.7780 9.1270 9.1270 9.4948 9.4948 9.5312 9.5312 9.5899 9.5899 10.0771 10.0771 k = 0.4029 0.4476 0.2804 ( 5396 PWs) bands (ev): -1.2227 -1.2227 -1.1982 -1.1982 4.5582 4.5582 5.0463 5.0463 5.7387 5.7387 6.3755 6.3755 6.7512 6.7512 6.9289 6.9289 7.4599 7.4599 8.3741 8.3741 8.5068 8.5068 8.8167 8.8167 9.1166 9.1166 9.5080 9.5080 9.5358 9.5358 9.6186 9.6186 10.0806 10.0806 k = 0.3965 0.4651 0.2991 ( 5388 PWs) bands (ev): -1.1926 -1.1926 -1.1692 -1.1692 4.5919 4.5919 4.9805 4.9805 5.6306 5.6306 6.3658 6.3658 6.7479 6.7479 6.9699 6.9699 7.4068 7.4068 8.3710 8.3710 8.5584 8.5584 8.8598 8.8598 9.1002 9.1002 9.5197 9.5197 9.5440 9.5440 9.6548 9.6548 10.0938 10.0938 k = 0.3900 0.4827 0.3178 ( 5388 PWs) bands (ev): -1.1613 -1.1613 -1.1389 -1.1389 4.6227 4.6227 4.9165 4.9165 5.5249 5.5249 6.3556 6.3556 6.7404 6.7404 7.0158 7.0158 7.3541 7.3541 8.3636 8.3636 8.6131 8.6131 8.9075 8.9075 9.0784 9.0784 9.5283 9.5283 9.5587 9.5587 9.6968 9.6968 10.1156 10.1156 k = 0.3835 0.5002 0.3365 ( 5390 PWs) bands (ev): -1.1291 -1.1291 -1.1076 -1.1076 4.6475 4.6475 4.8553 4.8553 5.4246 5.4246 6.3452 6.3452 6.7290 6.7290 7.0651 7.0651 7.3026 7.3026 8.3526 8.3526 8.6708 8.6708 8.9593 8.9593 9.0526 9.0526 9.5361 9.5361 9.5782 9.5782 9.7437 9.7437 10.1451 10.1451 k = 0.3770 0.5177 0.3552 ( 5386 PWs) bands (ev): -1.0962 -1.0962 -1.0753 -1.0753 4.6608 4.6608 4.7991 4.7991 5.3343 5.3343 6.3346 6.3346 6.7139 6.7139 7.1157 7.1157 7.2538 7.2538 8.3387 8.3387 8.7313 8.7313 9.0089 9.0089 9.0301 9.0301 9.5450 9.5450 9.6005 9.6005 9.7947 9.7947 10.1807 10.1807 k = 0.3706 0.5353 0.3739 ( 5387 PWs) bands (ev): -1.0627 -1.0627 -1.0422 -1.0422 4.6538 4.6538 4.7509 4.7509 5.2599 5.2599 6.3239 6.3239 6.6957 6.6957 7.1562 7.1562 7.2190 7.2190 8.3229 8.3229 8.7943 8.7943 8.9893 8.9893 9.0787 9.0787 9.5559 9.5559 9.6250 9.6250 9.8494 9.8494 10.2211 10.2212 k = 0.3641 0.5528 0.3926 ( 5387 PWs) bands (ev): -1.0288 -1.0288 -1.0084 -1.0084 4.6226 4.6226 4.7085 4.7085 5.2084 5.2084 6.3134 6.3134 6.6746 6.6746 7.1380 7.1380 7.2462 7.2462 8.3060 8.3060 8.8589 8.8589 8.9582 8.9582 9.1419 9.1419 9.5687 9.5687 9.6512 9.6512 9.9072 9.9072 10.2648 10.2648 k = 0.3576 0.5704 0.4113 ( 5387 PWs) bands (ev): -0.9949 -0.9949 -0.9742 -0.9742 4.5773 4.5773 4.6586 4.6586 5.1836 5.1836 6.3032 6.3032 6.6510 6.6510 7.0952 7.0952 7.3009 7.3009 8.2887 8.2887 8.9076 8.9076 8.9444 8.9444 9.2087 9.2087 9.5834 9.5834 9.6789 9.6789 9.9676 9.9676 10.3103 10.3103 k = 0.3512 0.5879 0.4300 ( 5383 PWs) bands (ev): -0.9612 -0.9612 -0.9396 -0.9396 4.5278 4.5278 4.5944 4.5944 5.1827 5.1827 6.2933 6.2933 6.6253 6.6253 7.0511 7.0511 7.3593 7.3593 8.2719 8.2719 8.8845 8.8845 9.0044 9.0044 9.2781 9.2781 9.5999 9.5999 9.7080 9.7080 10.0302 10.0302 10.3557 10.3557 k = 0.3447 0.6054 0.4487 ( 5401 PWs) bands (ev): -0.9280 -0.9280 -0.9049 -0.9049 4.4779 4.4779 4.5194 4.5194 5.1986 5.1986 6.2839 6.2839 6.5980 6.5980 7.0081 7.0081 7.4184 7.4184 8.2565 8.2565 8.8521 8.8521 9.0760 9.0760 9.3498 9.3498 9.6176 9.6176 9.7385 9.7385 10.0944 10.0944 10.3989 10.3989 k = 0.3382 0.6230 0.4674 ( 5393 PWs) bands (ev): -0.8955 -0.8955 -0.8703 -0.8703 4.4265 4.4265 4.4417 4.4417 5.2247 5.2247 6.2751 6.2751 6.5695 6.5695 6.9668 6.9668 7.4768 7.4768 8.2433 8.2433 8.8196 8.8196 9.1501 9.1501 9.4230 9.4230 9.6362 9.6362 9.7703 9.7703 10.1596 10.1596 10.4372 10.4373 k = 0.3317 0.6405 0.4861 ( 5389 PWs) bands (ev): -0.8641 -0.8641 -0.8359 -0.8359 4.3521 4.3521 4.3878 4.3878 5.2562 5.2562 6.2669 6.2669 6.5403 6.5403 6.9274 6.9274 7.5335 7.5335 8.2331 8.2331 8.7876 8.7876 9.2256 9.2256 9.4970 9.4970 9.6551 9.6551 9.8034 9.8034 10.2249 10.2249 10.4676 10.4676 k = 0.3253 0.6581 0.5048 ( 5393 PWs) bands (ev): -0.8342 -0.8342 -0.8020 -0.8020 4.2708 4.2708 4.3450 4.3450 5.2902 5.2902 6.2594 6.2594 6.5106 6.5106 6.8901 6.8901 7.5874 7.5874 8.2271 8.2271 8.7565 8.7565 9.3017 9.3017 9.5703 9.5703 9.6742 9.6742 9.8380 9.8380 10.2888 10.2888 10.4850 10.4854 k = 0.3188 0.6756 0.5235 ( 5389 PWs) bands (ev): -0.8061 -0.8061 -0.7688 -0.7688 4.1919 4.1919 4.3060 4.3060 5.3246 5.3246 6.2527 6.2527 6.4811 6.4811 6.8549 6.8549 7.6373 7.6373 8.2261 8.2261 8.7264 8.7264 9.3775 9.3775 9.6365 9.6365 9.6976 9.6976 9.8745 9.8745 10.3475 10.3475 10.4413 10.4413 k = 0.3123 0.6931 0.5422 ( 5385 PWs) bands (ev): -0.7801 -0.7801 -0.7365 -0.7365 4.1170 4.1170 4.2710 4.2710 5.3580 5.3580 6.2467 6.2467 6.4521 6.4521 6.8220 6.8220 7.6820 7.6820 8.2309 8.2309 8.6974 8.6974 9.4520 9.4520 9.6734 9.6734 9.7453 9.7453 9.9133 9.9133 10.3800 10.3800 10.4156 10.4156 k = 0.3058 0.7107 0.5609 ( 5383 PWs) bands (ev): -0.7566 -0.7566 -0.7054 -0.7054 4.0474 4.0474 4.2399 4.2399 5.3893 5.3893 6.2413 6.2413 6.4241 6.4241 6.7914 6.7914 7.7208 7.7208 8.2421 8.2421 8.6696 8.6696 9.5234 9.5234 9.6818 9.6818 9.8135 9.8135 9.9554 9.9554 10.3582 10.3582 10.4291 10.4291 k = 0.2994 0.7282 0.5796 ( 5381 PWs) bands (ev): -0.7360 -0.7360 -0.6756 -0.6756 3.9838 3.9838 4.2132 4.2132 5.4176 5.4176 6.2363 6.2363 6.3975 6.3975 6.7632 6.7632 7.7531 7.7531 8.2597 8.2597 8.6428 8.6428 9.5897 9.5897 9.6763 9.6763 9.8847 9.8847 10.0021 10.0021 10.3389 10.3389 10.4281 10.4281 k = 0.2929 0.7457 0.5982 ( 5381 PWs) bands (ev): -0.7186 -0.7186 -0.6473 -0.6473 3.9268 3.9268 4.1910 4.1910 5.4422 5.4422 6.2315 6.2315 6.3730 6.3730 6.7374 6.7374 7.7791 7.7791 8.2829 8.2829 8.6171 8.6171 9.6480 9.6480 9.6602 9.6602 9.9547 9.9547 10.0546 10.0546 10.3318 10.3318 10.4172 10.4172 k = 0.2864 0.7633 0.6169 ( 5383 PWs) bands (ev): -0.7048 -0.7048 -0.6208 -0.6208 3.8770 3.8770 4.1735 4.1735 5.4627 5.4627 6.2265 6.2265 6.3511 6.3511 6.7142 6.7142 7.7995 7.7995 8.3105 8.3105 8.5924 8.5924 9.6316 9.6316 9.6988 9.6988 10.0217 10.0217 10.1141 10.1141 10.3375 10.3375 10.4026 10.4026 k = 0.2800 0.7808 0.6356 ( 5389 PWs) bands (ev): -0.6947 -0.6947 -0.5963 -0.5963 3.8347 3.8347 4.1610 4.1610 5.4786 5.4786 6.2205 6.2205 6.3328 6.3328 6.6935 6.6935 7.8153 7.8153 8.3407 8.3407 8.5688 8.5688 9.5951 9.5951 9.7377 9.7377 10.0845 10.0845 10.1804 10.1804 10.3547 10.3547 10.3872 10.3872 k = 0.2735 0.7984 0.6543 ( 5385 PWs) bands (ev): -0.6888 -0.6888 -0.5739 -0.5739 3.8004 3.8004 4.1536 4.1536 5.4896 5.4896 6.2130 6.2130 6.3188 6.3188 6.6754 6.6754 7.8272 7.8272 8.3718 8.3718 8.5463 8.5463 9.5514 9.5514 9.7652 9.7652 10.1422 10.1422 10.2521 10.2521 10.3680 10.3680 10.3864 10.3864 k = 0.2670 0.8159 0.6730 ( 5387 PWs) bands (ev): -0.6871 -0.6871 -0.5538 -0.5538 3.7743 3.7743 4.1515 4.1515 5.4955 5.4955 6.2037 6.2037 6.3096 6.3096 6.6601 6.6601 7.8362 7.8362 8.4018 8.4018 8.5249 8.5249 9.5027 9.5027 9.7817 9.7817 10.1937 10.1937 10.3176 10.3176 10.3654 10.3654 10.4207 10.4207 k = 0.2670 0.8159 0.6730 ( 5387 PWs) bands (ev): -0.6871 -0.6871 -0.5538 -0.5538 3.7743 3.7743 4.1515 4.1515 5.4955 5.4955 6.2037 6.2037 6.3096 6.3096 6.6601 6.6601 7.8362 7.8362 8.4018 8.4018 8.5249 8.5249 9.5027 9.5027 9.7817 9.7817 10.1937 10.1937 10.3176 10.3176 10.3654 10.3654 10.4207 10.4207 k = 0.2427 0.8117 0.6775 ( 5392 PWs) bands (ev): -0.6877 -0.6877 -0.5489 -0.5489 3.7700 3.7700 4.1509 4.1509 5.4976 5.4976 6.2003 6.2003 6.3074 6.3074 6.6564 6.6564 7.8382 7.8382 8.4072 8.4072 8.5227 8.5227 9.4905 9.4905 9.7813 9.7813 10.1842 10.1842 10.3373 10.3373 10.3810 10.3810 10.4350 10.4350 k = 0.2185 0.8075 0.6820 ( 5388 PWs) bands (ev): -0.6892 -0.6892 -0.5436 -0.5436 3.7674 3.7674 4.1487 4.1487 5.5025 5.5025 6.1948 6.1948 6.3044 6.3044 6.6523 6.6523 7.8405 7.8405 8.4087 8.4087 8.5267 8.5267 9.4788 9.4788 9.7753 9.7753 10.1474 10.1474 10.3642 10.3642 10.4157 10.4157 10.4570 10.4570 k = 0.1942 0.8033 0.6864 ( 5384 PWs) bands (ev): -0.6911 -0.6911 -0.5382 -0.5382 3.7665 3.7665 4.1452 4.1452 5.5100 5.5100 6.1868 6.1868 6.3013 6.3013 6.6479 6.6479 7.8431 7.8431 8.4062 8.4062 8.5368 8.5368 9.4680 9.4680 9.7651 9.7651 10.1020 10.1020 10.3860 10.3860 10.4628 10.4628 10.4848 10.4848 k = 0.1699 0.7991 0.6909 ( 5386 PWs) bands (ev): -0.6934 -0.6934 -0.5329 -0.5329 3.7670 3.7670 4.1404 4.1404 5.5197 5.5197 6.1764 6.1764 6.2985 6.2985 6.6433 6.6433 7.8459 7.8459 8.4010 8.4010 8.5512 8.5512 9.4587 9.4587 9.7522 9.7522 10.0554 10.0554 10.4057 10.4057 10.4998 10.4998 10.5277 10.5277 k = 0.1456 0.7949 0.6954 ( 5382 PWs) bands (ev): -0.6956 -0.6956 -0.5280 -0.5280 3.7686 3.7686 4.1348 4.1348 5.5313 5.5313 6.1638 6.1638 6.2965 6.2965 6.6387 6.6387 7.8487 7.8487 8.3944 8.3944 8.5682 8.5682 9.4510 9.4510 9.7378 9.7378 10.0107 10.0107 10.4250 10.4250 10.5239 10.5239 10.5808 10.5808 k = 0.1214 0.7907 0.6998 ( 5383 PWs) bands (ev): -0.6977 -0.6977 -0.5236 -0.5236 3.7710 3.7710 4.1287 4.1287 5.5438 5.5438 6.1499 6.1499 6.2952 6.2952 6.6345 6.6345 7.8515 7.8515 8.3875 8.3875 8.5858 8.5858 9.4449 9.4449 9.7233 9.7233 9.9697 9.9697 10.4439 10.4439 10.5429 10.5429 10.6319 10.6319 k = 0.0971 0.7866 0.7043 ( 5382 PWs) bands (ev): -0.6996 -0.6996 -0.5199 -0.5199 3.7738 3.7738 4.1226 4.1226 5.5563 5.5563 6.1358 6.1358 6.2946 6.2946 6.6307 6.6307 7.8540 7.8540 8.3811 8.3811 8.6026 8.6026 9.4403 9.4403 9.7098 9.7098 9.9340 9.9340 10.4618 10.4618 10.5571 10.5571 10.6774 10.6774 k = 0.0728 0.7824 0.7088 ( 5380 PWs) bands (ev): -0.7012 -0.7012 -0.5169 -0.5169 3.7765 3.7765 4.1171 4.1171 5.5679 5.5679 6.1227 6.1227 6.2945 6.2945 6.6276 6.6276 7.8562 7.8562 8.3757 8.3757 8.6173 8.6173 9.4371 9.4371 9.6982 9.6982 9.9047 9.9047 10.4778 10.4778 10.5668 10.5668 10.7148 10.7148 k = 0.0485 0.7782 0.7133 ( 5380 PWs) bands (ev): -0.7023 -0.7023 -0.5147 -0.5147 3.7789 3.7789 4.1127 4.1127 5.5773 5.5773 6.1121 6.1121 6.2945 6.2945 6.6252 6.6252 7.8578 7.8578 8.3716 8.3716 8.6287 8.6287 9.4351 9.4351 9.6893 9.6893 9.8830 9.8830 10.4908 10.4908 10.5725 10.5725 10.7424 10.7424 k = 0.0243 0.7740 0.7177 ( 5367 PWs) bands (ev): -0.7030 -0.7030 -0.5134 -0.5134 3.7804 3.7804 4.1099 4.1099 5.5834 5.5834 6.1052 6.1052 6.2946 6.2946 6.6238 6.6238 7.8588 7.8588 8.3691 8.3691 8.6359 8.6359 9.4339 9.4339 9.6837 9.6837 9.8695 9.8695 10.4994 10.4994 10.5752 10.5752 10.7593 10.7593 k = 0.0000 0.7698 0.7222 ( 5366 PWs) bands (ev): -0.7032 -0.7032 -0.5130 -0.5130 3.7810 3.7810 4.1089 4.1089 5.5855 5.5855 6.1028 6.1028 6.2947 6.2947 6.6233 6.6233 7.8592 7.8592 8.3682 8.3682 8.6384 8.6384 9.4336 9.4336 9.6818 9.6818 9.8650 9.8650 10.5024 10.5024 10.5760 10.5760 10.7649 10.7649 k = 0.0000 0.7698 0.7222 ( 5366 PWs) bands (ev): -0.7032 -0.7032 -0.5130 -0.5130 3.7810 3.7810 4.1089 4.1089 5.5855 5.5855 6.1028 6.1028 6.2947 6.2947 6.6233 6.6233 7.8592 7.8592 8.3682 8.3682 8.6384 8.6384 9.4336 9.4336 9.6818 9.6818 9.8650 9.8650 10.5024 10.5024 10.5760 10.5760 10.7649 10.7649 k = 0.0064 0.7524 0.7407 ( 5372 PWs) bands (ev): -0.7027 -0.7027 -0.5131 -0.5131 3.7823 3.7823 4.1106 4.1106 5.5853 5.5853 6.1018 6.1018 6.2937 6.2937 6.6213 6.6213 7.8601 7.8601 8.3677 8.3677 8.6368 8.6368 9.4346 9.4346 9.6597 9.6597 9.8838 9.8838 10.5026 10.5026 10.5710 10.5710 10.7687 10.7687 k = 0.0128 0.7350 0.7592 ( 5376 PWs) bands (ev): -0.7010 -0.7010 -0.5133 -0.5133 3.7864 3.7864 4.1155 4.1155 5.5844 5.5844 6.0991 6.0991 6.2907 6.2907 6.6156 6.6156 7.8629 7.8629 8.3663 8.3663 8.6321 8.6321 9.4372 9.4372 9.6102 9.6102 9.9229 9.9229 10.5038 10.5038 10.5564 10.5564 10.7797 10.7797 k = 0.0192 0.7177 0.7777 ( 5376 PWs) bands (ev): -0.6982 -0.6982 -0.5137 -0.5137 3.7932 3.7932 4.1236 4.1236 5.5830 5.5830 6.0945 6.0945 6.2858 6.2858 6.6062 6.6062 7.8674 7.8674 8.3636 8.3636 8.6247 8.6247 9.4405 9.4405 9.5520 9.5520 9.9629 9.9629 10.5078 10.5078 10.5338 10.5338 10.7972 10.7972 k = 0.0256 0.7003 0.7963 ( 5378 PWs) bands (ev): -0.6943 -0.6943 -0.5142 -0.5142 3.8026 3.8026 4.1350 4.1350 5.5808 5.5808 6.0882 6.0882 6.2790 6.2790 6.5935 6.5935 7.8736 7.8736 8.3592 8.3592 8.6147 8.6147 9.4385 9.4385 9.4976 9.4976 9.9945 9.9945 10.4976 10.4976 10.5244 10.5244 10.8203 10.8203 k = 0.0321 0.6829 0.8148 ( 5380 PWs) bands (ev): -0.6893 -0.6893 -0.5149 -0.5149 3.8147 3.8147 4.1496 4.1496 5.5779 5.5779 6.0802 6.0802 6.2704 6.2704 6.5780 6.5780 7.8813 7.8813 8.3526 8.3526 8.6028 8.6028 9.4045 9.4045 9.4759 9.4759 10.0127 10.0127 10.4619 10.4619 10.5440 10.5440 10.8478 10.8478 k = 0.0385 0.6655 0.8333 ( 5382 PWs) bands (ev): -0.6832 -0.6832 -0.5158 -0.5158 3.8294 3.8294 4.1674 4.1674 5.5739 5.5739 6.0706 6.0706 6.2599 6.2599 6.5600 6.5600 7.8905 7.8905 8.3431 8.3431 8.5895 8.5895 9.3469 9.3469 9.4797 9.4797 10.0159 10.0159 10.4210 10.4210 10.5742 10.5742 10.8785 10.8785 k = 0.0449 0.6482 0.8518 ( 5376 PWs) bands (ev): -0.6761 -0.6761 -0.5168 -0.5168 3.8466 3.8466 4.1883 4.1883 5.5687 5.5687 6.0596 6.0596 6.2478 6.2478 6.5402 6.5402 7.9007 7.9007 8.3302 8.3302 8.5754 8.5754 9.2867 9.2867 9.4877 9.4877 10.0046 10.0046 10.3784 10.3784 10.6119 10.6119 10.9103 10.9104 k = 0.0513 0.6308 0.8703 ( 5378 PWs) bands (ev): -0.6680 -0.6680 -0.5179 -0.5179 3.8662 3.8662 4.2122 4.2122 5.5622 5.5622 6.0472 6.0472 6.2340 6.2340 6.5192 6.5192 7.9119 7.9119 8.3134 8.3134 8.5610 8.5610 9.2280 9.2280 9.4955 9.4955 9.9814 9.9814 10.3364 10.3364 10.6532 10.6532 10.9384 10.9385 k = 0.0577 0.6134 0.8888 ( 5372 PWs) bands (ev): -0.6590 -0.6590 -0.5192 -0.5192 3.8882 3.8882 4.2391 4.2391 5.5540 5.5540 6.0337 6.0337 6.2187 6.2187 6.4975 6.4975 7.9236 7.9236 8.2924 8.2924 8.5466 8.5466 9.1720 9.1720 9.5010 9.5010 9.9488 9.9488 10.2975 10.2975 10.6940 10.6940 10.9575 10.9575 k = 0.0641 0.5961 0.9074 ( 5378 PWs) bands (ev): -0.6490 -0.6490 -0.5205 -0.5205 3.9125 3.9125 4.2689 4.2689 5.5439 5.5439 6.0192 6.0192 6.2019 6.2019 6.4759 6.4759 7.9355 7.9355 8.2672 8.2672 8.5323 8.5323 9.1194 9.1194 9.5021 9.5021 9.9092 9.9092 10.2643 10.2643 10.7310 10.7310 10.9722 10.9722 k = 0.0705 0.5787 0.9259 ( 5384 PWs) bands (ev): -0.6382 -0.6382 -0.5220 -0.5220 3.9390 3.9390 4.3015 4.3015 5.5318 5.5318 6.0039 6.0039 6.1839 6.1839 6.4547 6.4547 7.9472 7.9472 8.2382 8.2382 8.5182 8.5182 9.0708 9.0708 9.4970 9.4970 9.8646 9.8646 10.2393 10.2393 10.7621 10.7621 10.9891 10.9891 k = 0.0769 0.5613 0.9444 ( 5384 PWs) bands (ev): -0.6266 -0.6266 -0.5236 -0.5236 3.9675 3.9675 4.3368 4.3368 5.5173 5.5173 5.9879 5.9879 6.1646 6.1646 6.4347 6.4347 7.9583 7.9583 8.2056 8.2056 8.5038 8.5038 9.0266 9.0266 9.4841 9.4841 9.8165 9.8165 10.2244 10.2244 10.7874 10.7874 11.0102 11.0102 k = 0.0833 0.5439 0.9629 ( 5384 PWs) bands (ev): -0.6142 -0.6142 -0.5253 -0.5253 3.9979 3.9979 4.3747 4.3747 5.5005 5.5005 5.9714 5.9714 6.1444 6.1444 6.4161 6.4161 7.9682 7.9682 8.1700 8.1700 8.4891 8.4891 8.9874 8.9874 9.4627 9.4627 9.7662 9.7662 10.2209 10.2209 10.8079 10.8079 11.0348 11.0348 k = 0.0897 0.5266 0.9814 ( 5384 PWs) bands (ev): -0.6012 -0.6012 -0.5271 -0.5271 4.0301 4.0301 4.4150 4.4150 5.4813 5.4813 5.9546 5.9546 6.1234 6.1234 6.3994 6.3994 7.9766 7.9766 8.1320 8.1320 8.4735 8.4735 8.9535 8.9535 9.4330 9.4330 9.7148 9.7148 10.2285 10.2285 10.8253 10.8253 11.0617 11.0617 k = 0.0962 0.5092 1.0000 ( 5382 PWs) bands (ev): -0.5876 -0.5876 -0.5289 -0.5289 4.0639 4.0639 4.4575 4.4575 5.4597 5.4597 5.9375 5.9375 6.1018 6.1018 6.3847 6.3847 7.9829 7.9829 8.0920 8.0920 8.4570 8.4570 8.9252 8.9252 9.3963 9.3963 9.6631 9.6631 10.2465 10.2465 10.8409 10.8409 11.0898 11.0898 k = 0.1026 0.4918 1.0185 ( 5384 PWs) bands (ev): -0.5734 -0.5734 -0.5308 -0.5308 4.0991 4.0991 4.5021 4.5021 5.4360 5.4360 5.9201 5.9201 6.0799 6.0799 6.3721 6.3721 7.9868 7.9868 8.0507 8.0507 8.4393 8.4393 8.9025 8.9025 9.3540 9.3540 9.6120 9.6120 10.2734 10.2734 10.8557 10.8557 11.1182 11.1182 k = 0.1090 0.4744 1.0370 ( 5378 PWs) bands (ev): -0.5589 -0.5589 -0.5326 -0.5326 4.1356 4.1356 4.5485 4.5485 5.4105 5.4105 5.9026 5.9026 6.0578 6.0578 6.3617 6.3617 7.9872 7.9872 8.0092 8.0092 8.4202 8.4202 8.8854 8.8854 9.3080 9.3080 9.5622 9.5622 10.3074 10.3074 10.8702 10.8702 11.1468 11.1490 k = 0.1154 0.4571 1.0555 ( 5384 PWs) bands (ev): -0.5444 -0.5444 -0.5342 -0.5342 4.1731 4.1731 4.5964 4.5964 5.3835 5.3835 5.8849 5.8849 6.0357 6.0357 6.3534 6.3534 7.9625 7.9625 7.9896 7.9896 8.3996 8.3996 8.8734 8.8734 9.2599 9.2599 9.5143 9.5143 10.3470 10.3470 10.8844 10.8844 11.1724 11.1735 k = 0.1218 0.4397 1.0740 ( 5382 PWs) bands (ev): -0.5376 -0.5376 -0.5277 -0.5277 4.2114 4.2114 4.6454 4.6454 5.3557 5.3557 5.8671 5.8671 6.0139 6.0139 6.3471 6.3471 7.9195 7.9195 7.9855 7.9855 8.3774 8.3774 8.8660 8.8660 9.2110 9.2110 9.4690 9.4690 10.3907 10.3907 10.8985 10.8985 11.1873 11.1874 k = 0.1282 0.4223 1.0925 ( 5390 PWs) bands (ev): -0.5392 -0.5392 -0.5127 -0.5127 4.2503 4.2503 4.6950 4.6950 5.3278 5.3278 5.8493 5.8493 5.9925 5.9925 6.3425 6.3425 7.8758 7.8758 7.9800 7.9800 8.3535 8.3535 8.8622 8.8622 9.1624 9.1624 9.4271 9.4271 10.4375 10.4375 10.9122 10.9122 11.1980 11.1980 k = 0.1346 0.4050 1.1111 ( 5388 PWs) bands (ev): -0.5411 -0.5411 -0.4973 -0.4973 4.2895 4.2895 4.7444 4.7444 5.3008 5.3008 5.8314 5.8314 5.9716 5.9716 6.3393 6.3393 7.8322 7.8322 7.9729 7.9729 8.3280 8.3280 8.8610 8.8610 9.1151 9.1151 9.3892 9.3892 10.4861 10.4861 10.9254 10.9254 11.2086 11.2086 k = 0.1410 0.3876 1.1296 ( 5394 PWs) bands (ev): -0.5431 -0.5431 -0.4819 -0.4819 4.3288 4.3288 4.7928 4.7928 5.2758 5.2758 5.8135 5.8135 5.9515 5.9515 6.3373 6.3373 7.7890 7.7890 7.9647 7.9647 8.3009 8.3009 8.8609 8.8609 9.0698 9.0698 9.3561 9.3561 10.5357 10.5357 10.9379 10.9379 11.2195 11.2195 k = 0.1474 0.3702 1.1481 ( 5398 PWs) bands (ev): -0.5451 -0.5451 -0.4665 -0.4665 4.3678 4.3678 4.8384 4.8384 5.2546 5.2546 5.7957 5.7957 5.9322 5.9322 6.3360 6.3360 7.7466 7.7466 7.9557 7.9557 8.2722 8.2722 8.8608 8.8608 9.0270 9.0270 9.3286 9.3286 10.5853 10.5853 10.9495 10.9495 11.2310 11.2310 k = 0.1538 0.3528 1.1666 ( 5398 PWs) bands (ev): -0.5470 -0.5470 -0.4514 -0.4514 4.4063 4.4063 4.8790 4.8790 5.2397 5.2397 5.7781 5.7781 5.9138 5.9138 6.3352 6.3352 7.7052 7.7052 7.9465 7.9465 8.2421 8.2421 8.8592 8.8592 8.9871 8.9871 9.3071 9.3071 10.6341 10.6341 10.9602 10.9602 11.2431 11.2431 k = 0.1603 0.3355 1.1851 ( 5396 PWs) bands (ev): -0.5489 -0.5489 -0.4365 -0.4365 4.4438 4.4438 4.9115 4.9115 5.2343 5.2343 5.7608 5.7608 5.8967 5.8967 6.3343 6.3343 7.6651 7.6651 7.9374 7.9374 8.2109 8.2109 8.8552 8.8552 8.9505 8.9505 9.2920 9.2920 10.6813 10.6813 10.9697 10.9697 11.2558 11.2558 k = 0.1667 0.3181 1.2036 ( 5392 PWs) bands (ev): -0.5507 -0.5507 -0.4222 -0.4222 4.4801 4.4801 4.9327 4.9327 5.2416 5.2416 5.7439 5.7439 5.8808 5.8808 6.3330 6.3330 7.6267 7.6267 7.9287 7.9287 8.1789 8.1789 8.8482 8.8482 8.9172 8.9172 9.2832 9.2832 10.7260 10.7260 10.9780 10.9780 11.2692 11.2692 k = 0.1731 0.3007 1.2222 ( 5388 PWs) bands (ev): -0.5524 -0.5524 -0.4083 -0.4083 4.5147 4.5147 4.9418 4.9418 5.2624 5.2624 5.7274 5.7274 5.8663 5.8663 6.3309 6.3309 7.5901 7.5901 7.9208 7.9208 8.1464 8.1464 8.8381 8.8381 8.8876 8.8876 9.2800 9.2800 10.7677 10.7677 10.9851 10.9851 11.2834 11.2834 k = 0.1795 0.2833 1.2407 ( 5384 PWs) bands (ev): -0.5541 -0.5541 -0.3951 -0.3951 4.5473 4.5473 4.9411 4.9411 5.2945 5.2945 5.7115 5.7115 5.8536 5.8536 6.3276 6.3276 7.5557 7.5557 7.9138 7.9138 8.1139 8.1139 8.8253 8.8253 8.8615 8.8615 9.2814 9.2814 10.8056 10.8056 10.9911 10.9911 11.2983 11.2983 k = 0.1859 0.2660 1.2592 ( 5380 PWs) bands (ev): -0.5556 -0.5556 -0.3827 -0.3827 4.5772 4.5772 4.9343 4.9343 5.3338 5.3338 5.6964 5.6964 5.8428 5.8428 6.3227 6.3227 7.5237 7.5237 7.9077 7.9077 8.0818 8.0818 8.8104 8.8104 8.8391 8.8391 9.2862 9.2862 10.8391 10.8391 10.9960 10.9960 11.3138 11.3138 k = 0.1923 0.2486 1.2777 ( 5382 PWs) bands (ev): -0.5571 -0.5571 -0.3711 -0.3711 4.6041 4.6041 4.9249 4.9249 5.3768 5.3768 5.6820 5.6820 5.8344 5.8344 6.3160 6.3160 7.4944 7.4944 7.9027 7.9027 8.0506 8.0506 8.7946 8.7946 8.8197 8.8197 9.2930 9.2930 10.8682 10.8682 11.0001 11.0001 11.3296 11.3296 k = 0.1987 0.2312 1.2962 ( 5392 PWs) bands (ev): -0.5584 -0.5584 -0.3604 -0.3604 4.6274 4.6274 4.9153 4.9153 5.4205 5.4205 5.6686 5.6686 5.8286 5.8286 6.3072 6.3072 7.4681 7.4681 7.8987 7.8987 8.0208 8.0208 8.7791 8.7791 8.8028 8.8028 9.3010 9.3010 10.8925 10.8925 11.0035 11.0035 11.3454 11.3454 k = 0.2051 0.2139 1.3148 ( 5392 PWs) bands (ev): -0.5596 -0.5596 -0.3508 -0.3508 4.6468 4.6468 4.9071 4.9071 5.4626 5.4626 5.6563 5.6563 5.8261 5.8261 6.2963 6.2963 7.4449 7.4449 7.8956 7.8956 7.9929 7.9929 8.7647 8.7647 8.7880 8.7880 9.3092 9.3092 10.9124 10.9124 11.0063 11.0063 11.3606 11.3607 k = 0.2115 0.1965 1.3333 ( 5394 PWs) bands (ev): -0.5606 -0.5606 -0.3423 -0.3423 4.6619 4.6619 4.9011 4.9011 5.5012 5.5012 5.6452 5.6452 5.8272 5.8272 6.2833 6.2833 7.4248 7.4248 7.8933 7.8933 7.9675 7.9675 8.7520 8.7520 8.7751 8.7751 9.3170 9.3170 10.9282 10.9282 11.0086 11.0086 11.3748 11.3748 k = 0.2179 0.1791 1.3518 ( 5396 PWs) bands (ev): -0.5615 -0.5615 -0.3349 -0.3349 4.6730 4.6730 4.8977 4.8977 5.5344 5.5344 5.6355 5.6355 5.8324 5.8324 6.2688 6.2688 7.4081 7.4081 7.8917 7.8917 7.9450 7.9450 8.7411 8.7411 8.7641 8.7641 9.3240 9.3240 10.9404 10.9404 11.0106 11.0106 11.3874 11.3874 k = 0.2244 0.1617 1.3703 ( 5390 PWs) bands (ev): -0.5622 -0.5622 -0.3288 -0.3288 4.6803 4.6803 4.8965 4.8965 5.5613 5.5613 5.6272 5.6272 5.8413 5.8413 6.2535 6.2535 7.3946 7.3946 7.8907 7.8907 7.9258 7.9258 8.7322 8.7322 8.7550 8.7550 9.3299 9.3299 10.9494 10.9494 11.0124 11.0124 11.3980 11.3980 k = 0.2308 0.1444 1.3888 ( 5382 PWs) bands (ev): -0.5628 -0.5628 -0.3240 -0.3240 4.6848 4.6848 4.8968 4.8968 5.5813 5.5813 5.6205 5.6205 5.8527 5.8527 6.2385 6.2385 7.3842 7.3842 7.8900 7.8900 7.9105 7.9105 8.7252 8.7252 8.7479 8.7479 9.3345 9.3345 10.9558 10.9558 11.0138 11.0138 11.4064 11.4064 k = 0.2372 0.1270 1.4073 ( 5374 PWs) bands (ev): -0.5632 -0.5632 -0.3205 -0.3205 4.6873 4.6873 4.8978 4.8978 5.5949 5.5949 5.6155 5.6155 5.8642 5.8642 6.2256 6.2256 7.3769 7.3769 7.8895 7.8895 7.8994 7.8994 8.7202 8.7202 8.7429 8.7429 9.3378 9.3378 10.9601 10.9601 11.0148 11.0148 11.4125 11.4125 k = 0.2436 0.1096 1.4259 ( 5370 PWs) bands (ev): -0.5635 -0.5635 -0.3185 -0.3185 4.6884 4.6884 4.8988 4.8988 5.6030 5.6030 5.6120 5.6120 5.8728 5.8728 6.2167 6.2167 7.3726 7.3726 7.8886 7.8886 7.8933 7.8933 8.7172 8.7172 8.7398 8.7398 9.3397 9.3397 10.9625 10.9625 11.0155 11.0155 11.4161 11.4161 k = 0.2500 0.0922 1.4444 ( 5372 PWs) bands (ev): -0.5636 -0.5636 -0.3178 -0.3178 4.6888 4.6888 4.8991 4.8991 5.6063 5.6063 5.6101 5.6101 5.8760 5.8760 6.2135 6.2135 7.3712 7.3712 7.8877 7.8877 7.8918 7.8918 8.7162 8.7162 8.7388 8.7388 9.3404 9.3404 10.9632 10.9632 11.0157 11.0157 11.4174 11.4174 k = 0.2500 0.0922 1.4444 ( 5372 PWs) bands (ev): -0.5636 -0.5636 -0.3178 -0.3178 4.6888 4.6888 4.8991 4.8991 5.6063 5.6063 5.6101 5.6101 5.8760 5.8760 6.2135 6.2135 7.3712 7.3712 7.8877 7.8877 7.8918 7.8918 8.7162 8.7162 8.7388 8.7388 9.3404 9.3404 10.9632 10.9632 11.0157 11.0157 11.4174 11.4174 k = 0.2727 0.1006 1.4354 ( 5375 PWs) bands (ev): -0.5636 -0.5636 -0.3178 -0.3178 4.6887 4.6887 4.8991 4.8991 5.6041 5.6041 5.6111 5.6111 5.8758 5.8758 6.2159 6.2159 7.3699 7.3699 7.8600 7.8600 7.9207 7.9207 8.7055 8.7055 8.7488 8.7488 9.3414 9.3414 10.9629 10.9629 11.0159 11.0159 11.4172 11.4172 k = 0.2955 0.1090 1.4265 ( 5381 PWs) bands (ev): -0.5636 -0.5636 -0.3180 -0.3180 4.6884 4.6884 4.8989 4.8989 5.5979 5.5979 5.6140 5.6140 5.8755 5.8755 6.2227 6.2227 7.3657 7.3657 7.8315 7.8315 7.9523 7.9523 8.6937 8.6937 8.7587 8.7587 9.3444 9.3444 10.9624 10.9624 11.0158 11.0158 11.4168 11.4168 k = 0.3182 0.1174 1.4176 ( 5385 PWs) bands (ev): -0.5636 -0.5636 -0.3183 -0.3183 4.6879 4.6879 4.8985 4.8985 5.5882 5.5882 5.6185 5.6185 5.8755 5.8755 6.2333 6.2333 7.3590 7.3590 7.8048 7.8048 7.9839 7.9839 8.6813 8.6813 8.7685 8.7685 9.3490 9.3490 10.9618 10.9618 11.0150 11.0150 11.4160 11.4160 k = 0.3409 0.1258 1.4086 ( 5382 PWs) bands (ev): -0.5637 -0.5637 -0.3186 -0.3186 4.6870 4.6870 4.8979 4.8979 5.5754 5.5754 5.6242 5.6242 5.8761 5.8761 6.2468 6.2468 7.3506 7.3506 7.7803 7.7803 8.0148 8.0148 8.6682 8.6682 8.7780 8.7780 9.3546 9.3546 10.9612 10.9612 11.0135 11.0135 11.4149 11.4149 k = 0.3636 0.1342 1.3997 ( 5377 PWs) bands (ev): -0.5639 -0.5639 -0.3191 -0.3191 4.6859 4.6859 4.8972 4.8972 5.5602 5.5602 5.6312 5.6312 5.8774 5.8774 6.2621 6.2621 7.3414 7.3414 7.7586 7.7586 8.0445 8.0445 8.6548 8.6548 8.7873 8.7873 9.3605 9.3605 10.9608 10.9608 11.0109 11.0109 11.4135 11.4135 k = 0.3864 0.1426 1.3907 ( 5377 PWs) bands (ev): -0.5641 -0.5641 -0.3195 -0.3195 4.6844 4.6844 4.8962 4.8962 5.5434 5.5434 5.6391 5.6391 5.8795 5.8795 6.2779 6.2779 7.3324 7.3324 7.7398 7.7398 8.0723 8.0723 8.6414 8.6414 8.7964 8.7964 9.3661 9.3661 10.9606 10.9606 11.0072 11.0072 11.4117 11.4117 k = 0.4091 0.1509 1.3818 ( 5395 PWs) bands (ev): -0.5644 -0.5644 -0.3201 -0.3201 4.6825 4.6825 4.8952 4.8952 5.5258 5.5258 5.6476 5.6476 5.8821 5.8821 6.2933 6.2933 7.3247 7.3247 7.7245 7.7245 8.0976 8.0976 8.6285 8.6285 8.8052 8.8052 9.3705 9.3705 10.9606 10.9606 11.0021 11.0021 11.4096 11.4096 k = 0.4318 0.1593 1.3729 ( 5398 PWs) bands (ev): -0.5647 -0.5647 -0.3207 -0.3207 4.6802 4.6802 4.8941 4.8941 5.5081 5.5081 5.6565 5.6565 5.8849 5.8849 6.3072 6.3072 7.3192 7.3192 7.7127 7.7127 8.1194 8.1194 8.6166 8.6166 8.8138 8.8138 9.3732 9.3732 10.9611 10.9611 10.9958 10.9958 11.4072 11.4072 k = 0.4545 0.1677 1.3639 ( 5405 PWs) bands (ev): -0.5651 -0.5651 -0.3214 -0.3214 4.6776 4.6776 4.8930 4.8930 5.4911 5.4911 5.6652 5.6652 5.8877 5.8877 6.3189 6.3189 7.3168 7.3168 7.7048 7.7048 8.1371 8.1371 8.6063 8.6063 8.8221 8.8221 9.3737 9.3737 10.9620 10.9620 10.9883 10.9883 11.4044 11.4044 k = 0.4773 0.1761 1.3550 ( 5406 PWs) bands (ev): -0.5655 -0.5655 -0.3222 -0.3222 4.6747 4.6747 4.8920 4.8920 5.4754 5.4754 5.6735 5.6735 5.8900 5.8900 6.3279 6.3279 7.3181 7.3181 7.7010 7.7010 8.1498 8.1498 8.5985 8.5985 8.8302 8.8302 9.3717 9.3717 10.9632 10.9632 10.9800 10.9800 11.4014 11.4014 k = 0.5000 0.1845 1.3461 ( 5404 PWs) bands (ev): -0.5659 -0.5659 -0.3232 -0.3232 4.6715 4.6715 4.8913 4.8913 5.4613 5.4613 5.6810 5.6810 5.8916 5.8916 6.3338 6.3338 7.3232 7.3232 7.7011 7.7011 8.1567 8.1567 8.5937 8.5937 8.8381 8.8381 9.3671 9.3671 10.9635 10.9635 10.9724 10.9724 11.3980 11.3980 k = 0.5000 0.1845 1.3461 ( 5404 PWs) bands (ev): -0.5659 -0.5659 -0.3232 -0.3232 4.6715 4.6715 4.8913 4.8913 5.4613 5.4613 5.6810 5.6810 5.8916 5.8916 6.3338 6.3338 7.3232 7.3232 7.7011 7.7011 8.1567 8.1567 8.5937 8.5937 8.8381 8.8381 9.3671 9.3671 10.9635 10.9635 10.9724 10.9724 11.3980 11.3980 k = 0.5000 0.1845 1.3197 ( 5394 PWs) bands (ev): -0.5672 -0.5672 -0.3269 -0.3269 4.6601 4.6601 4.8904 4.8904 5.4213 5.4213 5.7006 5.7006 5.8956 5.8956 6.3481 6.3481 7.3465 7.3465 7.7086 7.7086 8.1700 8.1700 8.5837 8.5837 8.8640 8.8640 9.3477 9.3477 10.9426 10.9426 10.9692 10.9692 11.3858 11.3858 k = 0.5000 0.1845 1.2933 ( 5390 PWs) bands (ev): -0.5689 -0.5689 -0.3315 -0.3315 4.6451 4.6451 4.8921 4.8921 5.3788 5.3788 5.7188 5.7188 5.9009 5.9009 6.3635 6.3635 7.3743 7.3743 7.7178 7.7178 8.1866 8.1866 8.5722 8.5722 8.8962 8.8962 9.3236 9.3236 10.9124 10.9124 10.9711 10.9711 11.3706 11.3706 k = 0.5000 0.1845 1.2669 ( 5390 PWs) bands (ev): -0.5712 -0.5712 -0.3372 -0.3372 4.6269 4.6269 4.8971 4.8971 5.3343 5.3343 5.7357 5.7357 5.9077 5.9077 6.3787 6.3787 7.4060 7.4060 7.7286 7.7286 8.2065 8.2065 8.5597 8.5597 8.9344 8.9344 9.2948 9.2948 10.8789 10.8789 10.9728 10.9728 11.3521 11.3521 k = 0.5000 0.1845 1.2405 ( 5386 PWs) bands (ev): -0.5739 -0.5739 -0.3441 -0.3441 4.6064 4.6064 4.9054 4.9054 5.2882 5.2882 5.7515 5.7515 5.9162 5.9162 6.3925 6.3925 7.4411 7.4411 7.7410 7.7410 8.2300 8.2300 8.5467 8.5467 8.9789 8.9789 9.2616 9.2616 10.8431 10.8431 10.9736 10.9736 11.3301 11.3301 k = 0.5000 0.1845 1.2141 ( 5390 PWs) bands (ev): -0.5773 -0.5773 -0.3522 -0.3522 4.5845 4.5845 4.9166 4.9166 5.2415 5.2415 5.7664 5.7664 5.9265 5.9265 6.4038 6.4038 7.4792 7.4792 7.7549 7.7549 8.2572 8.2572 8.5336 8.5336 9.0294 9.0294 9.2238 9.2238 10.8056 10.8056 10.9734 10.9734 11.3044 11.3044 k = 0.5000 0.1845 1.1877 ( 5402 PWs) bands (ev): -0.5814 -0.5814 -0.3616 -0.3616 4.5624 4.5624 4.9298 4.9298 5.1951 5.1951 5.7806 5.7806 5.9387 5.9387 6.4115 6.4115 7.5197 7.5197 7.7703 7.7703 8.2880 8.2880 8.5207 8.5207 9.0859 9.0859 9.1819 9.1819 10.7670 10.7670 10.9718 10.9718 11.2750 11.2750 k = 0.5000 0.1845 1.1613 ( 5394 PWs) bands (ev): -0.5863 -0.5863 -0.3724 -0.3724 4.5410 4.5410 4.9438 4.9438 5.1507 5.1507 5.7941 5.7941 5.9529 5.9529 6.4147 6.4147 7.5623 7.5623 7.7872 7.7872 8.3228 8.3228 8.5083 8.5083 9.1340 9.1340 9.1503 9.1503 10.7274 10.7274 10.9687 10.9687 11.2416 11.2416 k = 0.5000 0.1845 1.1349 ( 5388 PWs) bands (ev): -0.5921 -0.5921 -0.3848 -0.3848 4.5213 4.5213 4.9552 4.9552 5.1120 5.1120 5.8071 5.8071 5.9693 5.9693 6.4129 6.4129 7.6065 7.6065 7.8054 7.8054 8.3614 8.3614 8.4965 8.4965 9.0856 9.0856 9.2172 9.2172 10.6869 10.6869 10.9637 10.9637 11.2042 11.2042 k = 0.5000 0.1845 1.1085 ( 5400 PWs) bands (ev): -0.5989 -0.5989 -0.3987 -0.3987 4.5041 4.5041 4.9571 4.9571 5.0863 5.0863 5.8198 5.8198 5.9877 5.9877 6.4055 6.4055 7.6521 7.6521 7.8251 7.8251 8.4041 8.4041 8.4853 8.4853 9.0326 9.0326 9.2910 9.2910 10.6452 10.6452 10.9568 10.9568 11.1628 11.1628 k = 0.5000 0.1845 1.0821 ( 5404 PWs) bands (ev): -0.6067 -0.6067 -0.4143 -0.4143 4.4900 4.4900 4.9411 4.9411 5.0823 5.0823 5.8321 5.8321 6.0082 6.0082 6.3925 6.3925 7.6987 7.6987 7.8461 7.8461 8.4507 8.4507 8.4744 8.4744 8.9768 8.9768 9.3702 9.3702 10.6020 10.6020 10.9479 10.9479 11.1173 11.1173 k = 0.5000 0.1845 1.0557 ( 5400 PWs) bands (ev): -0.6157 -0.6157 -0.4317 -0.4317 4.4794 4.4794 4.9109 4.9109 5.0966 5.0966 5.8442 5.8442 6.0306 6.0306 6.3741 6.3741 7.7461 7.7461 7.8685 7.8685 8.4622 8.4622 8.5022 8.5022 8.9190 8.9190 9.4543 9.4543 10.5568 10.5568 10.9366 10.9366 11.0683 11.0683 k = 0.5000 0.1845 1.0293 ( 5402 PWs) bands (ev): -0.6260 -0.6260 -0.4507 -0.4507 4.4729 4.4729 4.8754 4.8754 5.1208 5.1208 5.8562 5.8562 6.0548 6.0548 6.3505 6.3505 7.7942 7.7942 7.8922 7.8922 8.4496 8.4496 8.5571 8.5571 8.8602 8.8602 9.5429 9.5429 10.5091 10.5091 10.9222 10.9222 11.0165 11.0165 k = 0.5000 0.1845 1.0029 ( 5398 PWs) bands (ev): -0.6376 -0.6376 -0.4716 -0.4716 4.4706 4.4706 4.8393 4.8393 5.1505 5.1505 5.8680 5.8680 6.0805 6.0805 6.3225 6.3225 7.8427 7.8427 7.9172 7.9172 8.4344 8.4344 8.6161 8.6161 8.8016 8.8016 9.6351 9.6351 10.4583 10.4583 10.9019 10.9019 10.9651 10.9651 k = 0.5000 0.1845 0.9765 ( 5394 PWs) bands (ev): -0.6506 -0.6506 -0.4942 -0.4942 4.4728 4.4728 4.8048 4.8048 5.1836 5.1836 5.8797 5.8797 6.1072 6.1072 6.2913 6.2913 7.8916 7.8916 7.9437 7.9437 8.4152 8.4152 8.6784 8.6784 8.7455 8.7455 9.7302 9.7302 10.4043 10.4043 10.8664 10.8664 10.9235 10.9235 k = 0.5000 0.1845 0.9502 ( 5400 PWs) bands (ev): -0.6650 -0.6650 -0.5186 -0.5186 4.4795 4.4795 4.7732 4.7732 5.2195 5.2195 5.8911 5.8911 6.1336 6.1336 6.2590 6.2590 7.9405 7.9405 7.9717 7.9717 8.3901 8.3901 8.6892 8.6892 8.7486 8.7486 9.8270 9.8270 10.3468 10.3468 10.8116 10.8116 10.8967 10.8967 k = 0.5000 0.1845 0.9238 ( 5402 PWs) bands (ev): -0.6809 -0.6809 -0.5447 -0.5447 4.4907 4.4907 4.7449 4.7449 5.2576 5.2576 5.9018 5.9018 6.1540 6.1540 6.2323 6.2323 7.9885 7.9885 8.0024 8.0024 8.3572 8.3572 8.6428 8.6428 8.8185 8.8185 9.9237 9.9237 10.2858 10.2858 10.7471 10.7471 10.8752 10.8752 k = 0.5000 0.1845 0.8974 ( 5402 PWs) bands (ev): -0.6982 -0.6982 -0.5725 -0.5725 4.5062 4.5062 4.7205 4.7205 5.2977 5.2977 5.9113 5.9113 6.1503 6.1503 6.2306 6.2306 8.0276 8.0276 8.0434 8.0434 8.3152 8.3152 8.6027 8.6027 8.8929 8.8929 10.0182 10.0182 10.2215 10.2215 10.6781 10.6781 10.8544 10.8544 k = 0.5000 0.1845 0.8710 ( 5390 PWs) bands (ev): -0.7171 -0.7171 -0.6018 -0.6018 4.5258 4.5258 4.7002 4.7002 5.3395 5.3395 5.9185 5.9185 6.1243 6.1243 6.2543 6.2543 8.0604 8.0604 8.0925 8.0925 8.2645 8.2645 8.5695 8.5695 8.9709 8.9709 10.1063 10.1063 10.1553 10.1553 10.6062 10.6062 10.8333 10.8333 k = 0.5000 0.1845 0.8446 ( 5380 PWs) bands (ev): -0.7375 -0.7375 -0.6325 -0.6325 4.5490 4.5490 4.6844 4.6844 5.3829 5.3829 5.9212 5.9212 6.0961 6.0961 6.2862 6.2862 8.0934 8.0934 8.1427 8.1427 8.2069 8.2069 8.5421 8.5421 9.0522 9.0522 10.0821 10.0821 10.1898 10.1898 10.5326 10.5326 10.8114 10.8114 k = 0.5000 0.1845 0.8182 ( 5376 PWs) bands (ev): -0.7592 -0.7592 -0.6646 -0.6646 4.5751 4.5751 4.6732 4.6732 5.4276 5.4276 5.9166 5.9166 6.0750 6.0750 6.3209 6.3209 8.1261 8.1261 8.1454 8.1454 8.1938 8.1938 8.5186 8.5186 9.1366 9.1366 10.0097 10.0097 10.2567 10.2567 10.4578 10.4578 10.7887 10.7887 k = 0.5000 0.1845 0.7918 ( 5372 PWs) bands (ev): -0.7823 -0.7823 -0.6979 -0.6979 4.6033 4.6033 4.6669 4.6669 5.4734 5.4734 5.9033 5.9033 6.0649 6.0649 6.3571 6.3571 8.0776 8.0776 8.1634 8.1634 8.2451 8.2451 8.4975 8.4975 9.2236 9.2236 9.9350 9.9350 10.3052 10.3052 10.3840 10.3840 10.7652 10.7652 k = 0.5000 0.1845 0.7654 ( 5364 PWs) bands (ev): -0.8067 -0.8067 -0.7321 -0.7321 4.6318 4.6318 4.6662 4.6662 5.5198 5.5198 5.8839 5.8839 6.0652 6.0652 6.3940 6.3940 8.0104 8.0104 8.1997 8.1997 8.2970 8.2970 8.4780 8.4780 9.3130 9.3130 9.8589 9.8589 10.2973 10.2973 10.3464 10.3464 10.7408 10.7408 k = 0.5000 0.1845 0.7390 ( 5384 PWs) bands (ev): -0.8323 -0.8323 -0.7673 -0.7673 4.6548 4.6548 4.6756 4.6756 5.5662 5.5662 5.8641 5.8641 6.0728 6.0728 6.4313 6.4313 7.9426 7.9426 8.2371 8.2371 8.3492 8.3492 8.4594 8.4594 9.4039 9.4039 9.7822 9.7822 10.2251 10.2251 10.3524 10.3524 10.7154 10.7154 k = 0.5000 0.1845 0.7126 ( 5382 PWs) bands (ev): -0.8590 -0.8590 -0.8031 -0.8031 4.6669 4.6669 4.6992 4.6992 5.6112 5.6112 5.8495 5.8495 6.0847 6.0847 6.4686 6.4686 7.8752 7.8752 8.2755 8.2755 8.4004 8.4004 8.4429 8.4429 9.4942 9.4942 9.7072 9.7072 10.1499 10.1499 10.3430 10.3430 10.6837 10.6838 k = 0.5000 0.1845 0.6862 ( 5386 PWs) bands (ev): -0.8866 -0.8866 -0.8394 -0.8394 4.6777 4.6777 4.7253 4.7253 5.6531 5.6531 5.8454 5.8454 6.0993 6.0993 6.5055 6.5055 7.8091 7.8091 8.3149 8.3149 8.4171 8.4171 8.4617 8.4617 9.5643 9.5643 9.6538 9.6538 10.0749 10.0749 10.3180 10.3180 10.6157 10.6157 k = 0.5000 0.1845 0.6598 ( 5390 PWs) bands (ev): -0.9150 -0.9150 -0.8761 -0.8761 4.6901 4.6901 4.7494 4.7494 5.6897 5.6897 5.8564 5.8564 6.1156 6.1156 6.5416 6.5416 7.7447 7.7447 8.3549 8.3549 8.4007 8.4007 8.5147 8.5147 9.5270 9.5270 9.7089 9.7089 10.0010 10.0010 10.2802 10.2802 10.5405 10.5405 k = 0.5000 0.1845 0.6334 ( 5390 PWs) bands (ev): -0.9440 -0.9440 -0.9129 -0.9129 4.7026 4.7026 4.7714 4.7714 5.7213 5.7213 5.8840 5.8840 6.1332 6.1332 6.5765 6.5765 7.6829 7.6829 8.3814 8.3814 8.3966 8.3966 8.5704 8.5704 9.4531 9.4531 9.8013 9.8013 9.9287 9.9287 10.2325 10.2325 10.4644 10.4644 k = 0.5000 0.1845 0.6070 ( 5390 PWs) bands (ev): -0.9735 -0.9735 -0.9496 -0.9496 4.7118 4.7118 4.7932 4.7932 5.7521 5.7521 5.9251 5.9251 6.1516 6.1516 6.6098 6.6098 7.6242 7.6242 8.3633 8.3633 8.4371 8.4371 8.6275 8.6275 9.3761 9.3761 9.8545 9.8545 9.9005 9.9005 10.1775 10.1775 10.3885 10.3885 k = 0.5000 0.1845 0.5807 ( 5382 PWs) bands (ev): -1.0032 -1.0032 -0.9862 -0.9862 4.7142 4.7142 4.8180 4.8180 5.7869 5.7869 5.9749 5.9749 6.1706 6.1706 6.6411 6.6411 7.5692 7.5692 8.3446 8.3446 8.4784 8.4784 8.6858 8.6858 9.2993 9.2993 9.7869 9.7869 9.9910 9.9910 10.1208 10.1208 10.3137 10.3137 k = 0.5000 0.1845 0.5543 ( 5382 PWs) bands (ev): -1.0332 -1.0332 -1.0223 -1.0223 4.7079 4.7079 4.8478 4.8478 5.8284 5.8284 6.0299 6.0299 6.1901 6.1901 6.6700 6.6700 7.5189 7.5189 8.3258 8.3258 8.5195 8.5195 8.7454 8.7454 9.2235 9.2235 9.7199 9.7199 10.0249 10.0249 10.1148 10.1148 10.2416 10.2416 k = 0.5000 0.1845 0.5279 ( 5380 PWs) bands (ev): -1.0631 -1.0631 -1.0579 -1.0579 4.6932 4.6932 4.8828 4.8828 5.8768 5.8768 6.0882 6.0882 6.2099 6.2099 6.6961 6.6961 7.4739 7.4739 8.3070 8.3070 8.5600 8.5600 8.8063 8.8063 9.1495 9.1495 9.6551 9.6551 9.9657 9.9657 10.1562 10.1562 10.2097 10.2097 k = 0.5000 0.1845 0.5015 ( 5374 PWs) bands (ev): -1.0934 -1.0934 -1.0920 -1.0920 4.6719 4.6719 4.9224 4.9224 5.9314 5.9314 6.1481 6.1481 6.2301 6.2301 6.7189 6.7189 7.4354 7.4354 8.2883 8.2883 8.5994 8.5994 8.8683 8.8683 9.0776 9.0776 9.5926 9.5926 9.8949 9.8949 10.0941 10.0941 10.2816 10.2816 k = 0.5000 0.1845 0.4751 ( 5362 PWs) bands (ev): -1.1269 -1.1269 -1.1217 -1.1217 4.6455 4.6455 4.9661 4.9661 5.9903 5.9903 6.2079 6.2079 6.2514 6.2514 6.7382 6.7382 7.4045 7.4045 8.2698 8.2698 8.6369 8.6369 8.9312 8.9312 9.0088 9.0088 9.5328 9.5328 9.8217 9.8217 10.0281 10.0281 10.3335 10.3335 k = 0.5000 0.1845 0.4487 ( 5370 PWs) bands (ev): -1.1599 -1.1599 -1.1504 -1.1504 4.6157 4.6157 5.0134 5.0134 6.0516 6.0516 6.2579 6.2579 6.2825 6.2825 6.7537 6.7537 7.3825 7.3825 8.2514 8.2514 8.6714 8.6714 8.9414 8.9414 8.9966 8.9966 9.4758 9.4758 9.7485 9.7485 9.9644 9.9644 10.3482 10.3482 k = 0.5000 0.1845 0.4223 ( 5372 PWs) bands (ev): -1.1917 -1.1917 -1.1784 -1.1784 4.5835 4.5835 5.0637 5.0637 6.1129 6.1129 6.2833 6.2833 6.3376 6.3376 6.7653 6.7653 7.3709 7.3709 8.2332 8.2332 8.7011 8.7011 8.8801 8.8801 9.0607 9.0607 9.4218 9.4218 9.6771 9.6771 9.9039 9.9039 10.3411 10.3411 k = 0.5000 0.1845 0.3959 ( 5372 PWs) bands (ev): -1.2222 -1.2222 -1.2055 -1.2055 4.5502 4.5502 5.1166 5.1166 6.1716 6.1716 6.3028 6.3028 6.3975 6.3975 6.7730 6.7730 7.3709 7.3709 8.2153 8.2153 8.7224 8.7224 8.8249 8.8249 9.1251 9.1251 9.3712 9.3712 9.6095 9.6095 9.8469 9.8469 10.3268 10.3268 k = 0.5000 0.1845 0.3695 ( 5368 PWs) bands (ev): -1.2514 -1.2514 -1.2315 -1.2315 4.5165 4.5165 5.1719 5.1719 6.2250 6.2250 6.3208 6.3208 6.4577 6.4577 6.7771 6.7771 7.3834 7.3834 8.1976 8.1976 8.7228 8.7228 8.7867 8.7867 9.1878 9.1878 9.3249 9.3249 9.5482 9.5482 9.7937 9.7937 10.3111 10.3111 k = 0.5000 0.1845 0.3431 ( 5376 PWs) bands (ev): -1.2790 -1.2790 -1.2563 -1.2563 4.4831 4.4831 5.2291 5.2291 6.2704 6.2704 6.3375 6.3375 6.5182 6.5182 6.7780 6.7780 7.4089 7.4089 8.1803 8.1803 8.6896 8.6896 8.7764 8.7764 9.2386 9.2386 9.2927 9.2927 9.4957 9.4957 9.7445 9.7445 10.2970 10.2970 k = 0.5000 0.1845 0.3167 ( 5392 PWs) bands (ev): -1.3049 -1.3049 -1.2799 -1.2799 4.4507 4.4507 5.2878 5.2878 6.3061 6.3061 6.3529 6.3529 6.5788 6.5788 6.7768 6.7768 7.4467 7.4467 8.1635 8.1635 8.6452 8.6452 8.7693 8.7693 9.2255 9.2255 9.3255 9.3255 9.4545 9.4545 9.6998 9.6998 10.2860 10.2860 k = 0.5000 0.1845 0.2903 ( 5402 PWs) bands (ev): -1.3292 -1.3292 -1.3020 -1.3020 4.4195 4.4195 5.3476 5.3476 6.3315 6.3315 6.3669 6.3669 6.6370 6.6370 6.7766 6.7766 7.4952 7.4952 8.1473 8.1473 8.6011 8.6011 8.7526 8.7526 9.1903 9.1903 9.3802 9.3802 9.4266 9.4266 9.6598 9.6598 10.2795 10.2795 k = 0.5000 0.1845 0.2639 ( 5402 PWs) bands (ev): -1.3516 -1.3516 -1.3225 -1.3225 4.3901 4.3901 5.4080 5.4080 6.3474 6.3474 6.3795 6.3795 6.6826 6.6826 6.7877 6.7877 7.5519 7.5519 8.1320 8.1320 8.5591 8.5591 8.7247 8.7247 9.1561 9.1561 9.4092 9.4092 9.4350 9.4350 9.6252 9.6252 10.2785 10.2785 k = 0.5000 0.1845 0.2375 ( 5406 PWs) bands (ev): -1.3721 -1.3721 -1.3415 -1.3415 4.3626 4.3626 5.4685 5.4685 6.3555 6.3555 6.3904 6.3904 6.6989 6.6989 6.8266 6.8266 7.6137 7.6137 8.1178 8.1178 8.5195 8.5195 8.6878 8.6878 9.1248 9.1248 9.4058 9.4058 9.4806 9.4806 9.5970 9.5970 10.2836 10.2836 k = 0.5000 0.1845 0.2111 ( 5406 PWs) bands (ev): -1.3907 -1.3907 -1.3587 -1.3587 4.3375 4.3375 5.5284 5.5284 6.3579 6.3579 6.3988 6.3988 6.6934 6.6934 6.8855 6.8855 7.6771 7.6771 8.1050 8.1050 8.4818 8.4818 8.6457 8.6457 9.0966 9.0966 9.4099 9.4099 9.5155 9.5155 9.5794 9.5794 10.2953 10.2953 k = 0.5000 0.1845 0.1848 ( 5410 PWs) bands (ev): -1.4072 -1.4072 -1.3740 -1.3740 4.3149 4.3149 5.5872 5.5872 6.3565 6.3565 6.4044 6.4044 6.6798 6.6798 6.9506 6.9506 7.7382 7.7382 8.0937 8.0937 8.4458 8.4458 8.6028 8.6028 9.0716 9.0716 9.4191 9.4191 9.5269 9.5269 9.5840 9.5840 10.3133 10.3133 k = 0.5000 0.1845 0.1584 ( 5410 PWs) bands (ev): -1.4216 -1.4216 -1.3875 -1.3875 4.2949 4.2949 5.6437 5.6437 6.3527 6.3527 6.4065 6.4065 6.6638 6.6638 7.0162 7.0162 7.7933 7.7933 8.0837 8.0837 8.4120 8.4120 8.5628 8.5628 9.0499 9.0499 9.4306 9.4306 9.5212 9.5212 9.6042 9.6042 10.3363 10.3363 k = 0.5000 0.1845 0.1320 ( 5408 PWs) bands (ev): -1.4339 -1.4339 -1.3990 -1.3990 4.2778 4.2778 5.6970 5.6970 6.3476 6.3476 6.4051 6.4051 6.6479 6.6479 7.0797 7.0797 7.8393 7.8393 8.0736 8.0736 8.3828 8.3828 8.5282 8.5282 9.0316 9.0316 9.4421 9.4421 9.5155 9.5155 9.6237 9.6237 10.3626 10.3626 k = 0.5000 0.1845 0.1056 ( 5418 PWs) bands (ev): -1.4441 -1.4441 -1.4084 -1.4084 4.2637 4.2637 5.7455 5.7455 6.3419 6.3419 6.4003 6.4003 6.6339 6.6339 7.1386 7.1386 7.8746 7.8746 8.0611 8.0611 8.3618 8.3618 8.4997 8.4997 9.0166 9.0166 9.4517 9.4517 9.5135 9.5135 9.6389 9.6389 10.3895 10.3895 k = 0.5000 0.1845 0.0792 ( 5418 PWs) bands (ev): -1.4520 -1.4520 -1.4159 -1.4159 4.2526 4.2526 5.7873 5.7873 6.3362 6.3362 6.3933 6.3933 6.6229 6.6229 7.1900 7.1900 7.9000 7.9000 8.0441 8.0441 8.3519 8.3519 8.4768 8.4768 9.0049 9.0049 9.4588 9.4588 9.5150 9.5150 9.6499 9.6499 10.4144 10.4144 k = 0.5000 0.1845 0.0528 ( 5426 PWs) bands (ev): -1.4576 -1.4576 -1.4212 -1.4212 4.2446 4.2446 5.8200 5.8200 6.3310 6.3310 6.3860 6.3860 6.6152 6.6152 7.2307 7.2307 7.9180 7.9180 8.0239 8.0239 8.3515 8.3515 8.4591 8.4591 8.9965 8.9965 9.4635 9.4635 9.5181 9.5181 9.6571 9.6571 10.4346 10.4346 k = 0.5000 0.1845 0.0264 ( 5430 PWs) bands (ev): -1.4610 -1.4610 -1.4244 -1.4244 4.2398 4.2398 5.8411 5.8411 6.3272 6.3272 6.3806 6.3806 6.6107 6.6107 7.2572 7.2572 7.9305 7.9305 8.0056 8.0056 8.3555 8.3555 8.4471 8.4471 8.9915 8.9915 9.4663 9.4663 9.5209 9.5209 9.6612 9.6612 10.4477 10.4477 k = 0.5000 0.1845 0.0000 ( 5442 PWs) bands (ev): -1.4622 -1.4622 -1.4255 -1.4255 4.2381 4.2381 5.8485 5.8485 6.3258 6.3258 6.3786 6.3786 6.6092 6.6092 7.2665 7.2665 7.9359 7.9359 7.9975 7.9975 8.3578 8.3578 8.4427 8.4427 8.9898 8.9898 9.4672 9.4672 9.5219 9.5219 9.6625 9.6625 10.4523 10.4523 k = 0.0000 0.0000 1.4444 ( 5404 PWs) bands (ev): -0.5637 -0.5637 -0.3176 -0.3176 4.6879 4.6879 4.8992 4.8992 5.5763 5.5763 5.6029 5.6029 5.8860 5.8860 6.3052 6.3052 7.2790 7.2790 7.6874 7.6874 8.1320 8.1320 8.6373 8.6373 8.7744 8.7744 9.4013 9.4013 10.9653 10.9653 11.0132 11.0132 11.4172 11.4172 k = 0.0250 0.0092 1.4444 ( 5398 PWs) bands (ev): -0.5637 -0.5637 -0.3176 -0.3176 4.6879 4.6879 4.8992 4.8992 5.5770 5.5770 5.6032 5.6032 5.8857 5.8857 6.3029 6.3029 7.2814 7.2814 7.6897 7.6897 8.1284 8.1284 8.6392 8.6392 8.7738 8.7738 9.3998 9.3998 10.9653 10.9653 11.0133 11.0133 11.4172 11.4172 k = 0.0500 0.0184 1.4444 ( 5398 PWs) bands (ev): -0.5637 -0.5637 -0.3176 -0.3176 4.6880 4.6880 4.8992 4.8992 5.5788 5.5788 5.6038 5.6038 5.8849 5.8849 6.2962 6.2962 7.2881 7.2881 7.6968 7.6968 8.1179 8.1179 8.6446 8.6446 8.7721 8.7721 9.3956 9.3956 10.9652 10.9652 11.0134 11.0134 11.4172 11.4172 k = 0.0750 0.0277 1.4444 ( 5394 PWs) bands (ev): -0.5637 -0.5637 -0.3176 -0.3176 4.6881 4.6881 4.8992 4.8992 5.5818 5.5818 5.6048 5.6048 5.8837 5.8837 6.2859 6.2859 7.2985 7.2985 7.7085 7.7085 8.1012 8.1012 8.6529 8.6529 8.7692 8.7692 9.3890 9.3890 10.9651 10.9651 11.0136 11.0136 11.4172 11.4172 k = 0.1000 0.0369 1.4444 ( 5386 PWs) bands (ev): -0.5637 -0.5637 -0.3176 -0.3176 4.6882 4.6882 4.8992 4.8992 5.5857 5.5857 5.6061 5.6061 5.8822 5.8822 6.2730 6.2730 7.3115 7.3115 7.7246 7.7246 8.0791 8.0791 8.6635 8.6635 8.7652 8.7652 9.3806 9.3806 10.9649 10.9649 11.0138 11.0138 11.4173 11.4173 k = 0.1250 0.0461 1.4444 ( 5386 PWs) bands (ev): -0.5636 -0.5636 -0.3177 -0.3177 4.6884 4.6884 4.8992 4.8992 5.5901 5.5901 5.6075 5.6075 5.8806 5.8806 6.2588 6.2588 7.3257 7.3257 7.7446 7.7446 8.0527 8.0527 8.6755 8.6755 8.7600 8.7600 9.3713 9.3713 10.9647 10.9647 11.0141 11.0141 11.4173 11.4173 k = 0.1500 0.0553 1.4444 ( 5386 PWs) bands (ev): -0.5636 -0.5636 -0.3177 -0.3177 4.6885 4.6885 4.8992 4.8992 5.5946 5.5946 5.6088 5.6088 5.8791 5.8791 6.2447 6.2447 7.3397 7.3397 7.7683 7.7683 8.0231 8.0231 8.6884 8.6884 8.7536 8.7536 9.3619 9.3619 10.9644 10.9644 11.0144 11.0144 11.4173 11.4173 k = 0.1750 0.0646 1.4444 ( 5386 PWs) bands (ev): -0.5636 -0.5636 -0.3177 -0.3177 4.6886 4.6886 4.8992 4.8992 5.5989 5.5989 5.6098 5.6098 5.8778 5.8778 6.2320 6.2320 7.3523 7.3523 7.7951 7.7951 7.9912 7.9912 8.7014 8.7014 8.7461 8.7461 9.3534 9.3534 10.9642 10.9642 11.0147 11.0147 11.4173 11.4173 k = 0.2000 0.0738 1.4444 ( 5372 PWs) bands (ev): -0.5636 -0.5636 -0.3178 -0.3178 4.6887 4.6887 4.8992 4.8992 5.6026 5.6026 5.6104 5.6104 5.8768 5.8768 6.2220 6.2220 7.3623 7.3623 7.8247 7.8247 7.9578 7.9578 8.7142 8.7142 8.7376 8.7376 9.3465 9.3465 10.9639 10.9639 11.0151 11.0151 11.4173 11.4173 k = 0.2250 0.0830 1.4444 ( 5378 PWs) bands (ev): -0.5636 -0.5636 -0.3178 -0.3178 4.6888 4.6888 4.8992 4.8992 5.6053 5.6053 5.6104 5.6104 5.8763 5.8763 6.2156 6.2156 7.3688 7.3688 7.8563 7.8563 7.9239 7.9239 8.7245 8.7245 8.7298 8.7298 9.3421 9.3421 10.9636 10.9636 11.0154 11.0154 11.4174 11.4174 k = 0.2500 0.0922 1.4444 ( 5372 PWs) bands (ev): -0.5636 -0.5636 -0.3178 -0.3178 4.6888 4.6888 4.8991 4.8991 5.6063 5.6063 5.6101 5.6101 5.8760 5.8760 6.2135 6.2135 7.3712 7.3712 7.8877 7.8877 7.8918 7.8918 8.7162 8.7162 8.7388 8.7388 9.3404 9.3404 10.9632 10.9632 11.0157 11.0157 11.4174 11.4174 Writing output data file Zr2Sb.save init_run : 0.42s CPU 0.54s WALL ( 1 calls) electrons : 359.25s CPU 363.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 359.25s CPU 363.64s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 324 calls) cegterg : 324.20s CPU 327.49s WALL ( 900 calls) Called by sum_band: Called by *egterg: h_psi : 267.26s CPU 269.91s WALL ( 15933 calls) s_psi : 5.51s CPU 5.16s WALL ( 15933 calls) g_psi : 0.36s CPU 0.39s WALL ( 14709 calls) cdiaghg : 60.96s CPU 61.80s WALL ( 15033 calls) cegterg:over : 6.97s CPU 7.27s WALL ( 14709 calls) cegterg:upda : 7.86s CPU 7.90s WALL ( 14709 calls) cegterg:last : 3.51s CPU 3.58s WALL ( 2359 calls) cdiaghg:chol : 3.64s CPU 3.64s WALL ( 15033 calls) cdiaghg:inve : 1.79s CPU 1.63s WALL ( 15033 calls) cdiaghg:para : 3.54s CPU 3.64s WALL ( 30066 calls) Called by h_psi: h_psi:vloc : 252.12s CPU 254.56s WALL ( 15933 calls) h_psi:vnl : 14.82s CPU 15.02s WALL ( 15933 calls) add_vuspsi : 7.14s CPU 7.50s WALL ( 15933 calls) General routines calbec : 7.65s CPU 7.48s WALL ( 15933 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 234.32s CPU 235.93s WALL ( 1003128 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.19s CPU 0.18s WALL ( 648 calls) Parallel routines fft_scatter : 66.73s CPU 67.40s WALL ( 1003151 calls) PWSCF : 6m12.02s CPU 6m40.61s WALL This run was terminated on: 21:29:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=