Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:59:22 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: ./BaxCdGex2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 190 45 13 6388 734 117 Max 191 46 14 6390 751 119 Sum 6873 1639 475 230007 26699 4247 bravais-lattice index = 14 lattice parameter (alat) = 12.4901 a.u. unit-cell volume = 843.6856 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.490071 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.750010 celldm(5)= -0.750010 celldm(6)= 0.500020 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500020 0.866014 0.000000 ) a(3) = ( -0.750010 -0.433007 0.499990 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577382 1.000020 ) b(2) = ( 0.000000 1.154716 1.000020 ) b(3) = ( 0.000000 0.000000 2.000041 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Cd 12.00 112.41100 Cd( 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= 312 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 2) = ( 0.0000000 0.0000000 0.0208338), wk = 0.0032051 k( 3) = ( 0.0000000 0.0000000 0.0416675), wk = 0.0032051 k( 4) = ( 0.0000000 0.0000000 0.0625013), wk = 0.0032051 k( 5) = ( 0.0000000 0.0000000 0.0833350), wk = 0.0032051 k( 6) = ( 0.0000000 0.0000000 0.1041688), wk = 0.0032051 k( 7) = ( 0.0000000 0.0000000 0.1250025), wk = 0.0032051 k( 8) = ( 0.0000000 0.0000000 0.1458363), wk = 0.0032051 k( 9) = ( 0.0000000 0.0000000 0.1666700), wk = 0.0032051 k( 10) = ( 0.0000000 0.0000000 0.1875038), wk = 0.0032051 k( 11) = ( 0.0000000 0.0000000 0.2083376), wk = 0.0032051 k( 12) = ( 0.0000000 0.0000000 0.2291713), wk = 0.0032051 k( 13) = ( 0.0000000 0.0000000 0.2500051), wk = 0.0032051 k( 14) = ( 0.0000000 0.0000000 0.2708388), wk = 0.0032051 k( 15) = ( 0.0000000 0.0000000 0.2916726), wk = 0.0032051 k( 16) = ( 0.0000000 0.0000000 0.3125063), wk = 0.0032051 k( 17) = ( 0.0000000 0.0000000 0.3333401), wk = 0.0032051 k( 18) = ( 0.0000000 0.0000000 0.3541738), wk = 0.0032051 k( 19) = ( 0.0000000 0.0000000 0.3750076), wk = 0.0032051 k( 20) = ( 0.0000000 0.0000000 0.3958414), wk = 0.0032051 k( 21) = ( 0.0000000 0.0000000 0.4166751), wk = 0.0032051 k( 22) = ( 0.0000000 0.0000000 0.4375089), wk = 0.0032051 k( 23) = ( 0.0000000 0.0000000 0.4583426), wk = 0.0032051 k( 24) = ( 0.0000000 0.0000000 0.4791764), wk = 0.0032051 k( 25) = ( 0.0000000 0.0000000 0.5000101), wk = 0.0032051 k( 26) = ( 0.0000000 0.0000000 0.5208439), wk = 0.0032051 k( 27) = ( 0.0000000 0.0000000 0.5416777), wk = 0.0032051 k( 28) = ( 0.0000000 0.0000000 0.5625114), wk = 0.0032051 k( 29) = ( 0.0000000 0.0000000 0.5833452), wk = 0.0032051 k( 30) = ( 0.0000000 0.0000000 0.6041789), wk = 0.0032051 k( 31) = ( 0.0000000 0.0000000 0.6250127), wk = 0.0032051 k( 32) = ( 0.0000000 0.0000000 0.6458464), wk = 0.0032051 k( 33) = ( 0.0000000 0.0000000 0.6666802), wk = 0.0032051 k( 34) = ( 0.0000000 0.0000000 0.6875139), wk = 0.0032051 k( 35) = ( 0.0000000 0.0000000 0.7083477), wk = 0.0032051 k( 36) = ( 0.0000000 0.0000000 0.7291815), wk = 0.0032051 k( 37) = ( 0.0000000 0.0000000 0.7500152), wk = 0.0032051 k( 38) = ( 0.0000000 0.0000000 0.7708490), wk = 0.0032051 k( 39) = ( 0.0000000 0.0000000 0.7916827), wk = 0.0032051 k( 40) = ( 0.0000000 0.0000000 0.8125165), wk = 0.0032051 k( 41) = ( 0.0000000 0.0000000 0.8333502), wk = 0.0032051 k( 42) = ( 0.0000000 0.0000000 0.8541840), wk = 0.0032051 k( 43) = ( 0.0000000 0.0000000 0.8750178), wk = 0.0032051 k( 44) = ( 0.0000000 0.0000000 0.8958515), wk = 0.0032051 k( 45) = ( 0.0000000 0.0000000 0.9166853), wk = 0.0032051 k( 46) = ( 0.0000000 0.0000000 0.9375190), wk = 0.0032051 k( 47) = ( 0.0000000 0.0000000 0.9583528), wk = 0.0032051 k( 48) = ( 0.0000000 0.0000000 0.9791865), wk = 0.0032051 k( 49) = ( 0.0000000 0.0000000 1.0000203), wk = 0.0032051 k( 50) = ( 0.0000000 0.0000000 1.0000203), wk = 0.0032051 k( 51) = ( -0.0104161 0.0180417 1.0000203), wk = 0.0032051 k( 52) = ( -0.0208322 0.0360834 1.0000203), wk = 0.0032051 k( 53) = ( -0.0312483 0.0541251 1.0000203), wk = 0.0032051 k( 54) = ( -0.0416644 0.0721668 1.0000203), wk = 0.0032051 k( 55) = ( -0.0520805 0.0902085 1.0000203), wk = 0.0032051 k( 56) = ( -0.0624966 0.1082502 1.0000203), wk = 0.0032051 k( 57) = ( -0.0729127 0.1262920 1.0000203), wk = 0.0032051 k( 58) = ( -0.0833288 0.1443337 1.0000203), wk = 0.0032051 k( 59) = ( -0.0833288 0.1443337 1.0000203), wk = 0.0032051 k( 60) = ( -0.0905128 0.1567770 0.9856520), wk = 0.0032051 k( 61) = ( -0.0976968 0.1692204 0.9712838), wk = 0.0032051 k( 62) = ( -0.1048808 0.1816638 0.9569155), wk = 0.0032051 k( 63) = ( -0.1120648 0.1941071 0.9425472), wk = 0.0032051 k( 64) = ( -0.1192488 0.2065505 0.9281790), wk = 0.0032051 k( 65) = ( -0.1264327 0.2189939 0.9138107), wk = 0.0032051 k( 66) = ( -0.1336167 0.2314372 0.8994424), wk = 0.0032051 k( 67) = ( -0.1408007 0.2438806 0.8850742), wk = 0.0032051 k( 68) = ( -0.1479847 0.2563240 0.8707059), wk = 0.0032051 k( 69) = ( -0.1551687 0.2687673 0.8563377), wk = 0.0032051 k( 70) = ( -0.1623527 0.2812107 0.8419694), wk = 0.0032051 k( 71) = ( -0.1695367 0.2936540 0.8276011), wk = 0.0032051 k( 72) = ( -0.1767206 0.3060974 0.8132329), wk = 0.0032051 k( 73) = ( -0.1839046 0.3185408 0.7988646), wk = 0.0032051 k( 74) = ( -0.1910886 0.3309841 0.7844963), wk = 0.0032051 k( 75) = ( -0.1982726 0.3434275 0.7701281), wk = 0.0032051 k( 76) = ( -0.2054566 0.3558709 0.7557598), wk = 0.0032051 k( 77) = ( -0.2126406 0.3683142 0.7413916), wk = 0.0032051 k( 78) = ( -0.2198246 0.3807576 0.7270233), wk = 0.0032051 k( 79) = ( -0.2270085 0.3932010 0.7126550), wk = 0.0032051 k( 80) = ( -0.2341925 0.4056443 0.6982868), wk = 0.0032051 k( 81) = ( -0.2413765 0.4180877 0.6839185), wk = 0.0032051 k( 82) = ( -0.2485605 0.4305311 0.6695502), wk = 0.0032051 k( 83) = ( -0.2557445 0.4429744 0.6551820), wk = 0.0032051 k( 84) = ( -0.2629285 0.4554178 0.6408137), wk = 0.0032051 k( 85) = ( -0.2701125 0.4678612 0.6264454), wk = 0.0032051 k( 86) = ( -0.2772964 0.4803045 0.6120772), wk = 0.0032051 k( 87) = ( -0.2844804 0.4927479 0.5977089), wk = 0.0032051 k( 88) = ( -0.2916644 0.5051912 0.5833407), wk = 0.0032051 k( 89) = ( -0.2916644 0.5051912 0.5833407), wk = 0.0032051 k( 90) = ( -0.2843728 0.4925615 0.5687571), wk = 0.0032051 k( 91) = ( -0.2770812 0.4799317 0.5541736), wk = 0.0032051 k( 92) = ( -0.2697896 0.4673019 0.5395901), wk = 0.0032051 k( 93) = ( -0.2624980 0.4546721 0.5250066), wk = 0.0032051 k( 94) = ( -0.2552064 0.4420423 0.5104231), wk = 0.0032051 k( 95) = ( -0.2479147 0.4294126 0.4958396), wk = 0.0032051 k( 96) = ( -0.2406231 0.4167828 0.4812560), wk = 0.0032051 k( 97) = ( -0.2333315 0.4041530 0.4666725), wk = 0.0032051 k( 98) = ( -0.2260399 0.3915232 0.4520890), wk = 0.0032051 k( 99) = ( -0.2187483 0.3788934 0.4375055), wk = 0.0032051 k( 100) = ( -0.2114567 0.3662637 0.4229220), wk = 0.0032051 k( 101) = ( -0.2041651 0.3536339 0.4083385), wk = 0.0032051 k( 102) = ( -0.1968735 0.3410041 0.3937549), wk = 0.0032051 k( 103) = ( -0.1895819 0.3283743 0.3791714), wk = 0.0032051 k( 104) = ( -0.1822903 0.3157445 0.3645879), wk = 0.0032051 k( 105) = ( -0.1749987 0.3031148 0.3500044), wk = 0.0032051 k( 106) = ( -0.1677070 0.2904850 0.3354209), wk = 0.0032051 k( 107) = ( -0.1604154 0.2778552 0.3208374), wk = 0.0032051 k( 108) = ( -0.1531238 0.2652254 0.3062539), wk = 0.0032051 k( 109) = ( -0.1458322 0.2525956 0.2916703), wk = 0.0032051 k( 110) = ( -0.1385406 0.2399658 0.2770868), wk = 0.0032051 k( 111) = ( -0.1312490 0.2273361 0.2625033), wk = 0.0032051 k( 112) = ( -0.1239574 0.2147063 0.2479198), wk = 0.0032051 k( 113) = ( -0.1166658 0.2020765 0.2333363), wk = 0.0032051 k( 114) = ( -0.1093742 0.1894467 0.2187527), wk = 0.0032051 k( 115) = ( -0.1020825 0.1768169 0.2041692), wk = 0.0032051 k( 116) = ( -0.0947909 0.1641871 0.1895857), wk = 0.0032051 k( 117) = ( -0.0874993 0.1515574 0.1750022), wk = 0.0032051 k( 118) = ( -0.0802077 0.1389276 0.1604187), wk = 0.0032051 k( 119) = ( -0.0729161 0.1262978 0.1458352), wk = 0.0032051 k( 120) = ( -0.0656245 0.1136680 0.1312516), wk = 0.0032051 k( 121) = ( -0.0583329 0.1010382 0.1166681), wk = 0.0032051 k( 122) = ( -0.0510413 0.0884085 0.1020846), wk = 0.0032051 k( 123) = ( -0.0437497 0.0757787 0.0875011), wk = 0.0032051 k( 124) = ( -0.0364580 0.0631489 0.0729176), wk = 0.0032051 k( 125) = ( -0.0291664 0.0505191 0.0583341), wk = 0.0032051 k( 126) = ( -0.0218748 0.0378893 0.0437505), wk = 0.0032051 k( 127) = ( -0.0145832 0.0252596 0.0291670), wk = 0.0032051 k( 128) = ( -0.0072916 0.0126298 0.0145835), wk = 0.0032051 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 131) = ( 0.0178571 0.0103095 -0.0000000), wk = 0.0032051 k( 132) = ( 0.0357143 0.0206191 -0.0000000), wk = 0.0032051 k( 133) = ( 0.0535714 0.0309286 -0.0000000), wk = 0.0032051 k( 134) = ( 0.0714286 0.0412382 -0.0000000), wk = 0.0032051 k( 135) = ( 0.0892857 0.0515477 -0.0000000), wk = 0.0032051 k( 136) = ( 0.1071429 0.0618573 -0.0000000), wk = 0.0032051 k( 137) = ( 0.1250000 0.0721668 -0.0000000), wk = 0.0032051 k( 138) = ( 0.1428571 0.0824764 -0.0000000), wk = 0.0032051 k( 139) = ( 0.1607143 0.0927859 -0.0000000), wk = 0.0032051 k( 140) = ( 0.1785714 0.1030955 -0.0000000), wk = 0.0032051 k( 141) = ( 0.1964286 0.1134050 -0.0000000), wk = 0.0032051 k( 142) = ( 0.2142857 0.1237146 -0.0000000), wk = 0.0032051 k( 143) = ( 0.2321429 0.1340241 -0.0000000), wk = 0.0032051 k( 144) = ( 0.2500000 0.1443337 -0.0000000), wk = 0.0032051 k( 145) = ( 0.2678571 0.1546432 -0.0000000), wk = 0.0032051 k( 146) = ( 0.2857143 0.1649528 -0.0000000), wk = 0.0032051 k( 147) = ( 0.3035714 0.1752623 -0.0000000), wk = 0.0032051 k( 148) = ( 0.3214286 0.1855719 -0.0000000), wk = 0.0032051 k( 149) = ( 0.3392857 0.1958814 -0.0000000), wk = 0.0032051 k( 150) = ( 0.3571429 0.2061909 -0.0000000), wk = 0.0032051 k( 151) = ( 0.3750000 0.2165005 -0.0000000), wk = 0.0032051 k( 152) = ( 0.3928571 0.2268100 -0.0000000), wk = 0.0032051 k( 153) = ( 0.4107143 0.2371196 -0.0000000), wk = 0.0032051 k( 154) = ( 0.4285714 0.2474291 -0.0000000), wk = 0.0032051 k( 155) = ( 0.4464286 0.2577387 -0.0000000), wk = 0.0032051 k( 156) = ( 0.4642857 0.2680482 -0.0000000), wk = 0.0032051 k( 157) = ( 0.4821429 0.2783578 -0.0000000), wk = 0.0032051 k( 158) = ( 0.5000000 0.2886673 -0.0000000), wk = 0.0032051 k( 159) = ( 0.5000000 0.2886673 -0.0000000), wk = 0.0032051 k( 160) = ( 0.4928160 0.3011107 0.0143683), wk = 0.0032051 k( 161) = ( 0.4856320 0.3135541 0.0287365), wk = 0.0032051 k( 162) = ( 0.4784480 0.3259974 0.0431048), wk = 0.0032051 k( 163) = ( 0.4712641 0.3384408 0.0574730), wk = 0.0032051 k( 164) = ( 0.4640801 0.3508842 0.0718413), wk = 0.0032051 k( 165) = ( 0.4568961 0.3633275 0.0862096), wk = 0.0032051 k( 166) = ( 0.4497121 0.3757709 0.1005778), wk = 0.0032051 k( 167) = ( 0.4425281 0.3882143 0.1149461), wk = 0.0032051 k( 168) = ( 0.4353441 0.4006576 0.1293144), wk = 0.0032051 k( 169) = ( 0.4281601 0.4131010 0.1436826), wk = 0.0032051 k( 170) = ( 0.4209762 0.4255443 0.1580509), wk = 0.0032051 k( 171) = ( 0.4137922 0.4379877 0.1724192), wk = 0.0032051 k( 172) = ( 0.4066082 0.4504311 0.1867874), wk = 0.0032051 k( 173) = ( 0.3994242 0.4628744 0.2011557), wk = 0.0032051 k( 174) = ( 0.3922402 0.4753178 0.2155240), wk = 0.0032051 k( 175) = ( 0.3850562 0.4877612 0.2298922), wk = 0.0032051 k( 176) = ( 0.3778722 0.5002045 0.2442605), wk = 0.0032051 k( 177) = ( 0.3706883 0.5126479 0.2586287), wk = 0.0032051 k( 178) = ( 0.3635043 0.5250913 0.2729970), wk = 0.0032051 k( 179) = ( 0.3563203 0.5375346 0.2873653), wk = 0.0032051 k( 180) = ( 0.3491363 0.5499780 0.3017335), wk = 0.0032051 k( 181) = ( 0.3419523 0.5624214 0.3161018), wk = 0.0032051 k( 182) = ( 0.3347683 0.5748647 0.3304700), wk = 0.0032051 k( 183) = ( 0.3275843 0.5873081 0.3448383), wk = 0.0032051 k( 184) = ( 0.3204004 0.5997514 0.3592066), wk = 0.0032051 k( 185) = ( 0.3132164 0.6121948 0.3735748), wk = 0.0032051 k( 186) = ( 0.3060324 0.6246382 0.3879431), wk = 0.0032051 k( 187) = ( 0.2988484 0.6370815 0.4023114), wk = 0.0032051 k( 188) = ( 0.2916644 0.6495249 0.4166796), wk = 0.0032051 k( 189) = ( 0.2916644 0.6495249 0.4166796), wk = 0.0032051 k( 190) = ( 0.2722201 0.6447138 0.4222350), wk = 0.0032051 k( 191) = ( 0.2527758 0.6399027 0.4277904), wk = 0.0032051 k( 192) = ( 0.2333315 0.6350915 0.4333457), wk = 0.0032051 k( 193) = ( 0.2138872 0.6302804 0.4389011), wk = 0.0032051 k( 194) = ( 0.1944429 0.6254693 0.4444565), wk = 0.0032051 k( 195) = ( 0.1749987 0.6206582 0.4500118), wk = 0.0032051 k( 196) = ( 0.1555544 0.6158471 0.4555672), wk = 0.0032051 k( 197) = ( 0.1361101 0.6110359 0.4611226), wk = 0.0032051 k( 198) = ( 0.1166658 0.6062248 0.4666779), wk = 0.0032051 k( 199) = ( 0.0972215 0.6014137 0.4722333), wk = 0.0032051 k( 200) = ( 0.0777772 0.5966026 0.4777887), wk = 0.0032051 k( 201) = ( 0.0583329 0.5917914 0.4833440), wk = 0.0032051 k( 202) = ( 0.0388886 0.5869803 0.4888994), wk = 0.0032051 k( 203) = ( 0.0194443 0.5821692 0.4944548), wk = 0.0032051 k( 204) = ( 0.0000000 0.5773581 0.5000101), wk = 0.0032051 k( 205) = ( 0.0000000 0.5773581 0.5000101), wk = 0.0032051 k( 206) = ( 0.0073529 0.5646221 0.5147163), wk = 0.0032051 k( 207) = ( 0.0147059 0.5518861 0.5294225), wk = 0.0032051 k( 208) = ( 0.0220588 0.5391500 0.5441287), wk = 0.0032051 k( 209) = ( 0.0294118 0.5264140 0.5588349), wk = 0.0032051 k( 210) = ( 0.0367647 0.5136780 0.5735411), wk = 0.0032051 k( 211) = ( 0.0441177 0.5009420 0.5882472), wk = 0.0032051 k( 212) = ( 0.0514706 0.4882060 0.6029534), wk = 0.0032051 k( 213) = ( 0.0588235 0.4754700 0.6176596), wk = 0.0032051 k( 214) = ( 0.0661765 0.4627340 0.6323658), wk = 0.0032051 k( 215) = ( 0.0735294 0.4499980 0.6470719), wk = 0.0032051 k( 216) = ( 0.0808824 0.4372619 0.6617781), wk = 0.0032051 k( 217) = ( 0.0882353 0.4245259 0.6764843), wk = 0.0032051 k( 218) = ( 0.0955882 0.4117899 0.6911905), wk = 0.0032051 k( 219) = ( 0.1029412 0.3990539 0.7058967), wk = 0.0032051 k( 220) = ( 0.1102941 0.3863179 0.7206029), wk = 0.0032051 k( 221) = ( 0.1176471 0.3735819 0.7353090), wk = 0.0032051 k( 222) = ( 0.1250000 0.3608459 0.7500152), wk = 0.0032051 k( 223) = ( 0.1323529 0.3481099 0.7647214), wk = 0.0032051 k( 224) = ( 0.1397059 0.3353739 0.7794276), wk = 0.0032051 k( 225) = ( 0.1470588 0.3226378 0.7941338), wk = 0.0032051 k( 226) = ( 0.1544118 0.3099018 0.8088399), wk = 0.0032051 k( 227) = ( 0.1617647 0.2971658 0.8235461), wk = 0.0032051 k( 228) = ( 0.1691177 0.2844298 0.8382523), wk = 0.0032051 k( 229) = ( 0.1764706 0.2716938 0.8529585), wk = 0.0032051 k( 230) = ( 0.1838235 0.2589578 0.8676647), wk = 0.0032051 k( 231) = ( 0.1911765 0.2462218 0.8823708), wk = 0.0032051 k( 232) = ( 0.1985294 0.2334858 0.8970770), wk = 0.0032051 k( 233) = ( 0.2058823 0.2207497 0.9117832), wk = 0.0032051 k( 234) = ( 0.2132353 0.2080137 0.9264894), wk = 0.0032051 k( 235) = ( 0.2205882 0.1952777 0.9411956), wk = 0.0032051 k( 236) = ( 0.2279412 0.1825417 0.9559018), wk = 0.0032051 k( 237) = ( 0.2352941 0.1698057 0.9706079), wk = 0.0032051 k( 238) = ( 0.2426471 0.1570697 0.9853141), wk = 0.0032051 k( 239) = ( 0.2500000 0.1443337 1.0000203), wk = 0.0032051 k( 240) = ( 0.2500000 0.1443337 1.0000203), wk = 0.0032051 k( 241) = ( 0.2656250 0.1533545 0.9896040), wk = 0.0032051 k( 242) = ( 0.2812500 0.1623754 0.9791877), wk = 0.0032051 k( 243) = ( 0.2968750 0.1713962 0.9687714), wk = 0.0032051 k( 244) = ( 0.3125000 0.1804171 0.9583550), wk = 0.0032051 k( 245) = ( 0.3281250 0.1894379 0.9479387), wk = 0.0032051 k( 246) = ( 0.3437500 0.1984588 0.9375224), wk = 0.0032051 k( 247) = ( 0.3593750 0.2074796 0.9271061), wk = 0.0032051 k( 248) = ( 0.3750000 0.2165005 0.9166898), wk = 0.0032051 k( 249) = ( 0.3906250 0.2255213 0.9062735), wk = 0.0032051 k( 250) = ( 0.4062500 0.2345422 0.8958571), wk = 0.0032051 k( 251) = ( 0.4218750 0.2435631 0.8854408), wk = 0.0032051 k( 252) = ( 0.4375000 0.2525839 0.8750245), wk = 0.0032051 k( 253) = ( 0.4531250 0.2616048 0.8646082), wk = 0.0032051 k( 254) = ( 0.4687500 0.2706256 0.8541919), wk = 0.0032051 k( 255) = ( 0.4843750 0.2796465 0.8437756), wk = 0.0032051 k( 256) = ( 0.5000000 0.2886673 0.8333593), wk = 0.0032051 k( 257) = ( 0.5000000 0.2886673 0.8333593), wk = 0.0032051 k( 258) = ( 0.5000000 0.2886673 0.8125253), wk = 0.0032051 k( 259) = ( 0.5000000 0.2886673 0.7916913), wk = 0.0032051 k( 260) = ( 0.5000000 0.2886673 0.7708573), wk = 0.0032051 k( 261) = ( 0.5000000 0.2886673 0.7500233), wk = 0.0032051 k( 262) = ( 0.5000000 0.2886673 0.7291894), wk = 0.0032051 k( 263) = ( 0.5000000 0.2886673 0.7083554), wk = 0.0032051 k( 264) = ( 0.5000000 0.2886673 0.6875214), wk = 0.0032051 k( 265) = ( 0.5000000 0.2886673 0.6666874), wk = 0.0032051 k( 266) = ( 0.5000000 0.2886673 0.6458534), wk = 0.0032051 k( 267) = ( 0.5000000 0.2886673 0.6250194), wk = 0.0032051 k( 268) = ( 0.5000000 0.2886673 0.6041855), wk = 0.0032051 k( 269) = ( 0.5000000 0.2886673 0.5833515), wk = 0.0032051 k( 270) = ( 0.5000000 0.2886673 0.5625175), wk = 0.0032051 k( 271) = ( 0.5000000 0.2886673 0.5416835), wk = 0.0032051 k( 272) = ( 0.5000000 0.2886673 0.5208495), wk = 0.0032051 k( 273) = ( 0.5000000 0.2886673 0.5000156), wk = 0.0032051 k( 274) = ( 0.5000000 0.2886673 0.4791816), wk = 0.0032051 k( 275) = ( 0.5000000 0.2886673 0.4583476), wk = 0.0032051 k( 276) = ( 0.5000000 0.2886673 0.4375136), wk = 0.0032051 k( 277) = ( 0.5000000 0.2886673 0.4166796), wk = 0.0032051 k( 278) = ( 0.5000000 0.2886673 0.3958457), wk = 0.0032051 k( 279) = ( 0.5000000 0.2886673 0.3750117), wk = 0.0032051 k( 280) = ( 0.5000000 0.2886673 0.3541777), wk = 0.0032051 k( 281) = ( 0.5000000 0.2886673 0.3333437), wk = 0.0032051 k( 282) = ( 0.5000000 0.2886673 0.3125097), wk = 0.0032051 k( 283) = ( 0.5000000 0.2886673 0.2916757), wk = 0.0032051 k( 284) = ( 0.5000000 0.2886673 0.2708418), wk = 0.0032051 k( 285) = ( 0.5000000 0.2886673 0.2500078), wk = 0.0032051 k( 286) = ( 0.5000000 0.2886673 0.2291738), wk = 0.0032051 k( 287) = ( 0.5000000 0.2886673 0.2083398), wk = 0.0032051 k( 288) = ( 0.5000000 0.2886673 0.1875058), wk = 0.0032051 k( 289) = ( 0.5000000 0.2886673 0.1666719), wk = 0.0032051 k( 290) = ( 0.5000000 0.2886673 0.1458379), wk = 0.0032051 k( 291) = ( 0.5000000 0.2886673 0.1250039), wk = 0.0032051 k( 292) = ( 0.5000000 0.2886673 0.1041699), wk = 0.0032051 k( 293) = ( 0.5000000 0.2886673 0.0833359), wk = 0.0032051 k( 294) = ( 0.5000000 0.2886673 0.0625019), wk = 0.0032051 k( 295) = ( 0.5000000 0.2886673 0.0416680), wk = 0.0032051 k( 296) = ( 0.5000000 0.2886673 0.0208340), wk = 0.0032051 k( 297) = ( 0.5000000 0.2886673 -0.0000000), wk = 0.0032051 k( 298) = ( 0.0000000 0.0000000 1.0000203), wk = 0.0032051 k( 299) = ( 0.0178571 0.0103095 1.0000203), wk = 0.0032051 k( 300) = ( 0.0357143 0.0206191 1.0000203), wk = 0.0032051 k( 301) = ( 0.0535714 0.0309286 1.0000203), wk = 0.0032051 k( 302) = ( 0.0714286 0.0412382 1.0000203), wk = 0.0032051 k( 303) = ( 0.0892857 0.0515477 1.0000203), wk = 0.0032051 k( 304) = ( 0.1071429 0.0618573 1.0000203), wk = 0.0032051 k( 305) = ( 0.1250000 0.0721668 1.0000203), wk = 0.0032051 k( 306) = ( 0.1428571 0.0824764 1.0000203), wk = 0.0032051 k( 307) = ( 0.1607143 0.0927859 1.0000203), wk = 0.0032051 k( 308) = ( 0.1785714 0.1030955 1.0000203), wk = 0.0032051 k( 309) = ( 0.1964286 0.1134050 1.0000203), wk = 0.0032051 k( 310) = ( 0.2142857 0.1237146 1.0000203), wk = 0.0032051 k( 311) = ( 0.2321429 0.1340241 1.0000203), wk = 0.0032051 k( 312) = ( 0.2500000 0.1443337 1.0000203), wk = 0.0032051 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 2) = ( 0.0000000 0.0000000 0.0104167), wk = 0.0032051 k( 3) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0032051 k( 4) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0032051 k( 5) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0032051 k( 6) = ( 0.0000000 0.0000000 0.0520833), wk = 0.0032051 k( 7) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0032051 k( 8) = ( 0.0000000 0.0000000 0.0729167), wk = 0.0032051 k( 9) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0032051 k( 10) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0032051 k( 11) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0032051 k( 12) = ( 0.0000000 0.0000000 0.1145833), wk = 0.0032051 k( 13) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0032051 k( 14) = ( 0.0000000 0.0000000 0.1354167), wk = 0.0032051 k( 15) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0032051 k( 16) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0032051 k( 17) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0032051 k( 18) = ( 0.0000000 0.0000000 0.1770833), wk = 0.0032051 k( 19) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0032051 k( 20) = ( 0.0000000 0.0000000 0.1979167), wk = 0.0032051 k( 21) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0032051 k( 22) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0032051 k( 23) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0032051 k( 24) = ( 0.0000000 0.0000000 0.2395833), wk = 0.0032051 k( 25) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0032051 k( 26) = ( 0.0000000 0.0000000 0.2604167), wk = 0.0032051 k( 27) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0032051 k( 28) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0032051 k( 29) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0032051 k( 30) = ( 0.0000000 0.0000000 0.3020833), wk = 0.0032051 k( 31) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0032051 k( 32) = ( 0.0000000 0.0000000 0.3229167), wk = 0.0032051 k( 33) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0032051 k( 34) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0032051 k( 35) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0032051 k( 36) = ( 0.0000000 0.0000000 0.3645833), wk = 0.0032051 k( 37) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0032051 k( 38) = ( 0.0000000 0.0000000 0.3854167), wk = 0.0032051 k( 39) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0032051 k( 40) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0032051 k( 41) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0032051 k( 42) = ( 0.0000000 0.0000000 0.4270833), wk = 0.0032051 k( 43) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0032051 k( 44) = ( 0.0000000 0.0000000 0.4479167), wk = 0.0032051 k( 45) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0032051 k( 46) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0032051 k( 47) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0032051 k( 48) = ( 0.0000000 0.0000000 0.4895833), wk = 0.0032051 k( 49) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032051 k( 50) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032051 k( 51) = ( -0.0104161 0.0104161 0.5000000), wk = 0.0032051 k( 52) = ( -0.0208322 0.0208322 0.5000000), wk = 0.0032051 k( 53) = ( -0.0312483 0.0312483 0.5000000), wk = 0.0032051 k( 54) = ( -0.0416644 0.0416644 0.5000000), wk = 0.0032051 k( 55) = ( -0.0520805 0.0520805 0.5000000), wk = 0.0032051 k( 56) = ( -0.0624966 0.0624966 0.5000000), wk = 0.0032051 k( 57) = ( -0.0729127 0.0729127 0.5000000), wk = 0.0032051 k( 58) = ( -0.0833288 0.0833288 0.5000000), wk = 0.0032051 k( 59) = ( -0.0833288 0.0833288 0.5000000), wk = 0.0032051 k( 60) = ( -0.0905128 0.0905128 0.4928160), wk = 0.0032051 k( 61) = ( -0.0976968 0.0976968 0.4856320), wk = 0.0032051 k( 62) = ( -0.1048808 0.1048808 0.4784480), wk = 0.0032051 k( 63) = ( -0.1120648 0.1120648 0.4712641), wk = 0.0032051 k( 64) = ( -0.1192488 0.1192487 0.4640801), wk = 0.0032051 k( 65) = ( -0.1264327 0.1264327 0.4568961), wk = 0.0032051 k( 66) = ( -0.1336167 0.1336167 0.4497121), wk = 0.0032051 k( 67) = ( -0.1408007 0.1408007 0.4425281), wk = 0.0032051 k( 68) = ( -0.1479847 0.1479847 0.4353441), wk = 0.0032051 k( 69) = ( -0.1551687 0.1551687 0.4281601), wk = 0.0032051 k( 70) = ( -0.1623527 0.1623527 0.4209762), wk = 0.0032051 k( 71) = ( -0.1695367 0.1695367 0.4137922), wk = 0.0032051 k( 72) = ( -0.1767206 0.1767206 0.4066082), wk = 0.0032051 k( 73) = ( -0.1839046 0.1839046 0.3994242), wk = 0.0032051 k( 74) = ( -0.1910886 0.1910886 0.3922402), wk = 0.0032051 k( 75) = ( -0.1982726 0.1982726 0.3850562), wk = 0.0032051 k( 76) = ( -0.2054566 0.2054566 0.3778722), wk = 0.0032051 k( 77) = ( -0.2126406 0.2126406 0.3706883), wk = 0.0032051 k( 78) = ( -0.2198246 0.2198246 0.3635043), wk = 0.0032051 k( 79) = ( -0.2270085 0.2270085 0.3563203), wk = 0.0032051 k( 80) = ( -0.2341925 0.2341925 0.3491363), wk = 0.0032051 k( 81) = ( -0.2413765 0.2413765 0.3419523), wk = 0.0032051 k( 82) = ( -0.2485605 0.2485605 0.3347683), wk = 0.0032051 k( 83) = ( -0.2557445 0.2557445 0.3275843), wk = 0.0032051 k( 84) = ( -0.2629285 0.2629285 0.3204004), wk = 0.0032051 k( 85) = ( -0.2701125 0.2701125 0.3132164), wk = 0.0032051 k( 86) = ( -0.2772964 0.2772964 0.3060324), wk = 0.0032051 k( 87) = ( -0.2844804 0.2844804 0.2988484), wk = 0.0032051 k( 88) = ( -0.2916644 0.2916644 0.2916644), wk = 0.0032051 k( 89) = ( -0.2916644 0.2916644 0.2916644), wk = 0.0032051 k( 90) = ( -0.2843728 0.2843728 0.2843728), wk = 0.0032051 k( 91) = ( -0.2770812 0.2770812 0.2770812), wk = 0.0032051 k( 92) = ( -0.2697896 0.2697896 0.2697896), wk = 0.0032051 k( 93) = ( -0.2624980 0.2624980 0.2624980), wk = 0.0032051 k( 94) = ( -0.2552064 0.2552064 0.2552064), wk = 0.0032051 k( 95) = ( -0.2479147 0.2479147 0.2479147), wk = 0.0032051 k( 96) = ( -0.2406231 0.2406231 0.2406231), wk = 0.0032051 k( 97) = ( -0.2333315 0.2333315 0.2333315), wk = 0.0032051 k( 98) = ( -0.2260399 0.2260399 0.2260399), wk = 0.0032051 k( 99) = ( -0.2187483 0.2187483 0.2187483), wk = 0.0032051 k( 100) = ( -0.2114567 0.2114567 0.2114567), wk = 0.0032051 k( 101) = ( -0.2041651 0.2041651 0.2041651), wk = 0.0032051 k( 102) = ( -0.1968735 0.1968735 0.1968735), wk = 0.0032051 k( 103) = ( -0.1895819 0.1895819 0.1895819), wk = 0.0032051 k( 104) = ( -0.1822903 0.1822903 0.1822903), wk = 0.0032051 k( 105) = ( -0.1749987 0.1749987 0.1749987), wk = 0.0032051 k( 106) = ( -0.1677070 0.1677070 0.1677070), wk = 0.0032051 k( 107) = ( -0.1604154 0.1604154 0.1604154), wk = 0.0032051 k( 108) = ( -0.1531238 0.1531238 0.1531238), wk = 0.0032051 k( 109) = ( -0.1458322 0.1458322 0.1458322), wk = 0.0032051 k( 110) = ( -0.1385406 0.1385406 0.1385406), wk = 0.0032051 k( 111) = ( -0.1312490 0.1312490 0.1312490), wk = 0.0032051 k( 112) = ( -0.1239574 0.1239574 0.1239574), wk = 0.0032051 k( 113) = ( -0.1166658 0.1166658 0.1166658), wk = 0.0032051 k( 114) = ( -0.1093742 0.1093742 0.1093742), wk = 0.0032051 k( 115) = ( -0.1020825 0.1020825 0.1020825), wk = 0.0032051 k( 116) = ( -0.0947909 0.0947909 0.0947909), wk = 0.0032051 k( 117) = ( -0.0874993 0.0874993 0.0874993), wk = 0.0032051 k( 118) = ( -0.0802077 0.0802077 0.0802077), wk = 0.0032051 k( 119) = ( -0.0729161 0.0729161 0.0729161), wk = 0.0032051 k( 120) = ( -0.0656245 0.0656245 0.0656245), wk = 0.0032051 k( 121) = ( -0.0583329 0.0583329 0.0583329), wk = 0.0032051 k( 122) = ( -0.0510413 0.0510413 0.0510413), wk = 0.0032051 k( 123) = ( -0.0437497 0.0437497 0.0437497), wk = 0.0032051 k( 124) = ( -0.0364580 0.0364580 0.0364581), wk = 0.0032051 k( 125) = ( -0.0291664 0.0291664 0.0291664), wk = 0.0032051 k( 126) = ( -0.0218748 0.0218748 0.0218748), wk = 0.0032051 k( 127) = ( -0.0145832 0.0145832 0.0145832), wk = 0.0032051 k( 128) = ( -0.0072916 0.0072916 0.0072916), wk = 0.0032051 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 131) = ( 0.0178571 0.0178571 -0.0178571), wk = 0.0032051 k( 132) = ( 0.0357143 0.0357143 -0.0357143), wk = 0.0032051 k( 133) = ( 0.0535714 0.0535714 -0.0535714), wk = 0.0032051 k( 134) = ( 0.0714286 0.0714286 -0.0714286), wk = 0.0032051 k( 135) = ( 0.0892857 0.0892857 -0.0892857), wk = 0.0032051 k( 136) = ( 0.1071429 0.1071429 -0.1071429), wk = 0.0032051 k( 137) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0032051 k( 138) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0032051 k( 139) = ( 0.1607143 0.1607143 -0.1607143), wk = 0.0032051 k( 140) = ( 0.1785714 0.1785714 -0.1785714), wk = 0.0032051 k( 141) = ( 0.1964286 0.1964286 -0.1964286), wk = 0.0032051 k( 142) = ( 0.2142857 0.2142857 -0.2142857), wk = 0.0032051 k( 143) = ( 0.2321429 0.2321429 -0.2321429), wk = 0.0032051 k( 144) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0032051 k( 145) = ( 0.2678571 0.2678571 -0.2678571), wk = 0.0032051 k( 146) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0032051 k( 147) = ( 0.3035714 0.3035714 -0.3035714), wk = 0.0032051 k( 148) = ( 0.3214286 0.3214286 -0.3214286), wk = 0.0032051 k( 149) = ( 0.3392857 0.3392857 -0.3392857), wk = 0.0032051 k( 150) = ( 0.3571429 0.3571429 -0.3571429), wk = 0.0032051 k( 151) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0032051 k( 152) = ( 0.3928571 0.3928571 -0.3928571), wk = 0.0032051 k( 153) = ( 0.4107143 0.4107143 -0.4107143), wk = 0.0032051 k( 154) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0032051 k( 155) = ( 0.4464286 0.4464286 -0.4464286), wk = 0.0032051 k( 156) = ( 0.4642857 0.4642857 -0.4642857), wk = 0.0032051 k( 157) = ( 0.4821429 0.4821429 -0.4821429), wk = 0.0032051 k( 158) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0032051 k( 159) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0032051 k( 160) = ( 0.4928160 0.5071840 -0.4928160), wk = 0.0032051 k( 161) = ( 0.4856320 0.5143680 -0.4856320), wk = 0.0032051 k( 162) = ( 0.4784480 0.5215520 -0.4784480), wk = 0.0032051 k( 163) = ( 0.4712641 0.5287359 -0.4712641), wk = 0.0032051 k( 164) = ( 0.4640801 0.5359199 -0.4640801), wk = 0.0032051 k( 165) = ( 0.4568961 0.5431039 -0.4568961), wk = 0.0032051 k( 166) = ( 0.4497121 0.5502879 -0.4497121), wk = 0.0032051 k( 167) = ( 0.4425281 0.5574719 -0.4425281), wk = 0.0032051 k( 168) = ( 0.4353441 0.5646559 -0.4353441), wk = 0.0032051 k( 169) = ( 0.4281601 0.5718399 -0.4281601), wk = 0.0032051 k( 170) = ( 0.4209762 0.5790238 -0.4209762), wk = 0.0032051 k( 171) = ( 0.4137922 0.5862078 -0.4137922), wk = 0.0032051 k( 172) = ( 0.4066082 0.5933918 -0.4066082), wk = 0.0032051 k( 173) = ( 0.3994242 0.6005758 -0.3994242), wk = 0.0032051 k( 174) = ( 0.3922402 0.6077598 -0.3922402), wk = 0.0032051 k( 175) = ( 0.3850562 0.6149438 -0.3850562), wk = 0.0032051 k( 176) = ( 0.3778722 0.6221278 -0.3778722), wk = 0.0032051 k( 177) = ( 0.3706883 0.6293117 -0.3706883), wk = 0.0032051 k( 178) = ( 0.3635043 0.6364957 -0.3635043), wk = 0.0032051 k( 179) = ( 0.3563203 0.6436797 -0.3563203), wk = 0.0032051 k( 180) = ( 0.3491363 0.6508637 -0.3491363), wk = 0.0032051 k( 181) = ( 0.3419523 0.6580477 -0.3419523), wk = 0.0032051 k( 182) = ( 0.3347683 0.6652317 -0.3347683), wk = 0.0032051 k( 183) = ( 0.3275843 0.6724157 -0.3275843), wk = 0.0032051 k( 184) = ( 0.3204004 0.6795996 -0.3204004), wk = 0.0032051 k( 185) = ( 0.3132164 0.6867836 -0.3132164), wk = 0.0032051 k( 186) = ( 0.3060324 0.6939676 -0.3060324), wk = 0.0032051 k( 187) = ( 0.2988484 0.7011516 -0.2988484), wk = 0.0032051 k( 188) = ( 0.2916644 0.7083356 -0.2916644), wk = 0.0032051 k( 189) = ( 0.2916644 0.7083356 -0.2916644), wk = 0.0032051 k( 190) = ( 0.2722201 0.6944465 -0.2722201), wk = 0.0032051 k( 191) = ( 0.2527758 0.6805575 -0.2527758), wk = 0.0032051 k( 192) = ( 0.2333315 0.6666685 -0.2333315), wk = 0.0032051 k( 193) = ( 0.2138872 0.6527794 -0.2138872), wk = 0.0032051 k( 194) = ( 0.1944429 0.6388904 -0.1944429), wk = 0.0032051 k( 195) = ( 0.1749987 0.6250014 -0.1749987), wk = 0.0032051 k( 196) = ( 0.1555544 0.6111123 -0.1555543), wk = 0.0032051 k( 197) = ( 0.1361101 0.5972233 -0.1361101), wk = 0.0032051 k( 198) = ( 0.1166658 0.5833342 -0.1166658), wk = 0.0032051 k( 199) = ( 0.0972215 0.5694452 -0.0972215), wk = 0.0032051 k( 200) = ( 0.0777772 0.5555562 -0.0777772), wk = 0.0032051 k( 201) = ( 0.0583329 0.5416671 -0.0583329), wk = 0.0032051 k( 202) = ( 0.0388886 0.5277781 -0.0388886), wk = 0.0032051 k( 203) = ( 0.0194443 0.5138890 -0.0194443), wk = 0.0032051 k( 204) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032051 k( 205) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032051 k( 206) = ( 0.0073529 0.4926471 0.0073529), wk = 0.0032051 k( 207) = ( 0.0147059 0.4852941 0.0147059), wk = 0.0032051 k( 208) = ( 0.0220588 0.4779412 0.0220588), wk = 0.0032051 k( 209) = ( 0.0294118 0.4705882 0.0294118), wk = 0.0032051 k( 210) = ( 0.0367647 0.4632353 0.0367647), wk = 0.0032051 k( 211) = ( 0.0441177 0.4558824 0.0441176), wk = 0.0032051 k( 212) = ( 0.0514706 0.4485294 0.0514706), wk = 0.0032051 k( 213) = ( 0.0588235 0.4411765 0.0588235), wk = 0.0032051 k( 214) = ( 0.0661765 0.4338235 0.0661765), wk = 0.0032051 k( 215) = ( 0.0735294 0.4264706 0.0735294), wk = 0.0032051 k( 216) = ( 0.0808824 0.4191177 0.0808824), wk = 0.0032051 k( 217) = ( 0.0882353 0.4117647 0.0882353), wk = 0.0032051 k( 218) = ( 0.0955882 0.4044118 0.0955882), wk = 0.0032051 k( 219) = ( 0.1029412 0.3970588 0.1029412), wk = 0.0032051 k( 220) = ( 0.1102941 0.3897059 0.1102941), wk = 0.0032051 k( 221) = ( 0.1176471 0.3823529 0.1176471), wk = 0.0032051 k( 222) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0032051 k( 223) = ( 0.1323529 0.3676471 0.1323529), wk = 0.0032051 k( 224) = ( 0.1397059 0.3602941 0.1397059), wk = 0.0032051 k( 225) = ( 0.1470588 0.3529412 0.1470588), wk = 0.0032051 k( 226) = ( 0.1544118 0.3455882 0.1544118), wk = 0.0032051 k( 227) = ( 0.1617647 0.3382353 0.1617647), wk = 0.0032051 k( 228) = ( 0.1691177 0.3308823 0.1691176), wk = 0.0032051 k( 229) = ( 0.1764706 0.3235294 0.1764706), wk = 0.0032051 k( 230) = ( 0.1838235 0.3161765 0.1838235), wk = 0.0032051 k( 231) = ( 0.1911765 0.3088235 0.1911765), wk = 0.0032051 k( 232) = ( 0.1985294 0.3014706 0.1985294), wk = 0.0032051 k( 233) = ( 0.2058823 0.2941177 0.2058824), wk = 0.0032051 k( 234) = ( 0.2132353 0.2867647 0.2132353), wk = 0.0032051 k( 235) = ( 0.2205882 0.2794118 0.2205882), wk = 0.0032051 k( 236) = ( 0.2279412 0.2720588 0.2279412), wk = 0.0032051 k( 237) = ( 0.2352941 0.2647059 0.2352941), wk = 0.0032051 k( 238) = ( 0.2426471 0.2573529 0.2426471), wk = 0.0032051 k( 239) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032051 k( 240) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032051 k( 241) = ( 0.2656250 0.2656250 0.2291670), wk = 0.0032051 k( 242) = ( 0.2812500 0.2812500 0.2083339), wk = 0.0032051 k( 243) = ( 0.2968750 0.2968750 0.1875008), wk = 0.0032051 k( 244) = ( 0.3125000 0.3125000 0.1666678), wk = 0.0032051 k( 245) = ( 0.3281250 0.3281250 0.1458347), wk = 0.0032051 k( 246) = ( 0.3437500 0.3437500 0.1250017), wk = 0.0032051 k( 247) = ( 0.3593750 0.3593750 0.1041686), wk = 0.0032051 k( 248) = ( 0.3750000 0.3750000 0.0833356), wk = 0.0032051 k( 249) = ( 0.3906250 0.3906250 0.0625025), wk = 0.0032051 k( 250) = ( 0.4062500 0.4062500 0.0416695), wk = 0.0032051 k( 251) = ( 0.4218750 0.4218750 0.0208364), wk = 0.0032051 k( 252) = ( 0.4375000 0.4375000 0.0000034), wk = 0.0032051 k( 253) = ( 0.4531250 0.4531250 -0.0208297), wk = 0.0032051 k( 254) = ( 0.4687500 0.4687500 -0.0416627), wk = 0.0032051 k( 255) = ( 0.4843750 0.4843750 -0.0624958), wk = 0.0032051 k( 256) = ( 0.5000000 0.5000000 -0.0833288), wk = 0.0032051 k( 257) = ( 0.5000000 0.5000000 -0.0833288), wk = 0.0032051 k( 258) = ( 0.5000000 0.5000000 -0.0937456), wk = 0.0032051 k( 259) = ( 0.5000000 0.5000000 -0.1041624), wk = 0.0032051 k( 260) = ( 0.5000000 0.5000000 -0.1145792), wk = 0.0032051 k( 261) = ( 0.5000000 0.5000000 -0.1249959), wk = 0.0032051 k( 262) = ( 0.5000000 0.5000000 -0.1354127), wk = 0.0032051 k( 263) = ( 0.5000000 0.5000000 -0.1458295), wk = 0.0032051 k( 264) = ( 0.5000000 0.5000000 -0.1562463), wk = 0.0032051 k( 265) = ( 0.5000000 0.5000000 -0.1666631), wk = 0.0032051 k( 266) = ( 0.5000000 0.5000000 -0.1770798), wk = 0.0032051 k( 267) = ( 0.5000000 0.5000000 -0.1874966), wk = 0.0032051 k( 268) = ( 0.5000000 0.5000000 -0.1979134), wk = 0.0032051 k( 269) = ( 0.5000000 0.5000000 -0.2083302), wk = 0.0032051 k( 270) = ( 0.5000000 0.5000000 -0.2187470), wk = 0.0032051 k( 271) = ( 0.5000000 0.5000000 -0.2291637), wk = 0.0032051 k( 272) = ( 0.5000000 0.5000000 -0.2395805), wk = 0.0032051 k( 273) = ( 0.5000000 0.5000000 -0.2499973), wk = 0.0032051 k( 274) = ( 0.5000000 0.5000000 -0.2604141), wk = 0.0032051 k( 275) = ( 0.5000000 0.5000000 -0.2708309), wk = 0.0032051 k( 276) = ( 0.5000000 0.5000000 -0.2812476), wk = 0.0032051 k( 277) = ( 0.5000000 0.5000000 -0.2916644), wk = 0.0032051 k( 278) = ( 0.5000000 0.5000000 -0.3020812), wk = 0.0032051 k( 279) = ( 0.5000000 0.5000000 -0.3124980), wk = 0.0032051 k( 280) = ( 0.5000000 0.5000000 -0.3229148), wk = 0.0032051 k( 281) = ( 0.5000000 0.5000000 -0.3333315), wk = 0.0032051 k( 282) = ( 0.5000000 0.5000000 -0.3437483), wk = 0.0032051 k( 283) = ( 0.5000000 0.5000000 -0.3541651), wk = 0.0032051 k( 284) = ( 0.5000000 0.5000000 -0.3645819), wk = 0.0032051 k( 285) = ( 0.5000000 0.5000000 -0.3749987), wk = 0.0032051 k( 286) = ( 0.5000000 0.5000000 -0.3854154), wk = 0.0032051 k( 287) = ( 0.5000000 0.5000000 -0.3958322), wk = 0.0032051 k( 288) = ( 0.5000000 0.5000000 -0.4062490), wk = 0.0032051 k( 289) = ( 0.5000000 0.5000000 -0.4166658), wk = 0.0032051 k( 290) = ( 0.5000000 0.5000000 -0.4270825), wk = 0.0032051 k( 291) = ( 0.5000000 0.5000000 -0.4374993), wk = 0.0032051 k( 292) = ( 0.5000000 0.5000000 -0.4479161), wk = 0.0032051 k( 293) = ( 0.5000000 0.5000000 -0.4583329), wk = 0.0032051 k( 294) = ( 0.5000000 0.5000000 -0.4687497), wk = 0.0032051 k( 295) = ( 0.5000000 0.5000000 -0.4791664), wk = 0.0032051 k( 296) = ( 0.5000000 0.5000000 -0.4895832), wk = 0.0032051 k( 297) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0032051 k( 298) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032051 k( 299) = ( 0.0178571 0.0178571 0.4821429), wk = 0.0032051 k( 300) = ( 0.0357143 0.0357143 0.4642857), wk = 0.0032051 k( 301) = ( 0.0535714 0.0535714 0.4464286), wk = 0.0032051 k( 302) = ( 0.0714286 0.0714286 0.4285714), wk = 0.0032051 k( 303) = ( 0.0892857 0.0892857 0.4107143), wk = 0.0032051 k( 304) = ( 0.1071429 0.1071429 0.3928571), wk = 0.0032051 k( 305) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0032051 k( 306) = ( 0.1428571 0.1428571 0.3571429), wk = 0.0032051 k( 307) = ( 0.1607143 0.1607143 0.3392857), wk = 0.0032051 k( 308) = ( 0.1785714 0.1785714 0.3214286), wk = 0.0032051 k( 309) = ( 0.1964286 0.1964286 0.3035714), wk = 0.0032051 k( 310) = ( 0.2142857 0.2142857 0.2857143), wk = 0.0032051 k( 311) = ( 0.2321429 0.2321429 0.2678571), wk = 0.0032051 k( 312) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032051 Dense grid: 230007 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 26699 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 194, 50) NL pseudopotentials 0.19 Mb ( 97, 131) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.05 Mb ( 6390) G-vector shells 0.02 Mb ( 2845) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 194, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.20 Mb ( 131, 2, 50) The potential is recalculated from file : ./BaxCdGex2.save/charge-density.dat Starting wfc are 62 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.0 secs Computing kpt #: 2 total cpu time spent up to now is 4.6 secs Computing kpt #: 3 total cpu time spent up to now is 5.1 secs Computing kpt #: 4 total cpu time spent up to now is 5.7 secs Computing kpt #: 5 total cpu time spent up to now is 6.2 secs Computing kpt #: 6 total cpu time spent up to now is 6.8 secs Computing kpt #: 7 total cpu time spent up to now is 7.4 secs Computing kpt #: 8 total cpu time spent up to now is 7.9 secs Computing kpt #: 9 total cpu time spent up to now is 8.5 secs Computing kpt #: 10 total cpu time spent up to now is 9.1 secs Computing kpt #: 11 total cpu time spent up to now is 9.6 secs Computing kpt #: 12 total cpu time spent up to now is 10.2 secs Computing kpt #: 13 total cpu time spent up to now is 10.8 secs Computing kpt #: 14 total cpu time spent up to now is 11.3 secs Computing kpt #: 15 total cpu time spent up to now is 11.9 secs Computing kpt #: 16 total cpu time spent up to now is 12.4 secs Computing kpt #: 17 total cpu time spent up to now is 13.0 secs Computing kpt #: 18 total cpu time spent up to now is 13.6 secs Computing kpt #: 19 total cpu time spent up to now is 14.2 secs Computing kpt #: 20 total cpu time spent up to now is 14.8 secs Computing kpt #: 21 total cpu time spent up to now is 15.6 secs Computing kpt #: 22 total cpu time spent up to now is 16.5 secs Computing kpt #: 23 total cpu time spent up to now is 17.4 secs Computing kpt #: 24 total cpu time spent up to now is 18.5 secs Computing kpt #: 25 total cpu time spent up to now is 19.3 secs Computing kpt #: 26 total cpu time spent up to now is 20.3 secs Computing kpt #: 27 total cpu time spent up to now is 21.4 secs Computing kpt #: 28 total cpu time spent up to now is 22.3 secs Computing kpt #: 29 total cpu time spent up to now is 23.2 secs Computing kpt #: 30 total cpu time spent up to now is 24.1 secs Computing kpt #: 31 total cpu time spent up to now is 25.0 secs Computing kpt #: 32 total cpu time spent up to now is 25.9 secs Computing kpt #: 33 total cpu time spent up to now is 26.8 secs Computing kpt #: 34 total cpu time spent up to now is 27.7 secs Computing kpt #: 35 total cpu time spent up to now is 28.6 secs Computing kpt #: 36 total cpu time spent up to now is 29.7 secs Computing kpt #: 37 total cpu time spent up to now is 31.3 secs Computing kpt #: 38 total cpu time spent up to now is 32.4 secs Computing kpt #: 39 total cpu time spent up to now is 33.7 secs Computing kpt #: 40 total cpu time spent up to now is 34.4 secs Computing kpt #: 41 total cpu time spent up to now is 35.2 secs Computing kpt #: 42 total cpu time spent up to now is 36.0 secs Computing kpt #: 43 total cpu time spent up to now is 36.7 secs Computing kpt #: 44 total cpu time spent up to now is 37.3 secs Computing kpt #: 45 total cpu time spent up to now is 37.9 secs Computing kpt #: 46 total cpu time spent up to now is 38.6 secs Computing kpt #: 47 total cpu time spent up to now is 39.3 secs Computing kpt #: 48 total cpu time spent up to now is 40.0 secs Computing kpt #: 49 total cpu time spent up to now is 40.7 secs Computing kpt #: 50 total cpu time spent up to now is 41.3 secs Computing kpt #: 51 total cpu time spent up to now is 41.9 secs Computing kpt #: 52 total cpu time spent up to now is 42.5 secs Computing kpt #: 53 total cpu time spent up to now is 43.1 secs Computing kpt #: 54 total cpu time spent up to now is 43.8 secs Computing kpt #: 55 total cpu time spent up to now is 44.5 secs Computing kpt #: 56 total cpu time spent up to now is 45.2 secs Computing kpt #: 57 total cpu time spent up to now is 46.0 secs Computing kpt #: 58 total cpu time spent up to now is 46.7 secs Computing kpt #: 59 total cpu time spent up to now is 47.5 secs Computing kpt #: 60 total cpu time spent up to now is 48.3 secs Computing kpt #: 61 total cpu time spent up to now is 49.2 secs Computing kpt #: 62 total cpu time spent up to now is 50.0 secs Computing kpt #: 63 total cpu time spent up to now is 50.9 secs Computing kpt #: 64 total cpu time spent up to now is 51.8 secs Computing kpt #: 65 total cpu time spent up to now is 52.7 secs Computing kpt #: 66 total cpu time spent up to now is 53.6 secs Computing kpt #: 67 total cpu time spent up to now is 54.5 secs Computing kpt #: 68 total cpu time spent up to now is 55.4 secs Computing kpt #: 69 total cpu time spent up to now is 56.3 secs Computing kpt #: 70 total cpu time spent up to now is 57.1 secs Computing kpt #: 71 total cpu time spent up to now is 58.0 secs Computing kpt #: 72 total cpu time spent up to now is 58.8 secs Computing kpt #: 73 total cpu time spent up to now is 59.7 secs Computing kpt #: 74 total cpu time spent up to now is 60.7 secs Computing kpt #: 75 total cpu time spent up to now is 61.9 secs Computing kpt #: 76 total cpu time spent up to now is 62.9 secs Computing kpt #: 77 total cpu time spent up to now is 63.7 secs Computing kpt #: 78 total cpu time spent up to now is 64.5 secs Computing kpt #: 79 total cpu time spent up to now is 65.0 secs Computing kpt #: 80 total cpu time spent up to now is 65.7 secs Computing kpt #: 81 total cpu time spent up to now is 66.4 secs Computing kpt #: 82 total cpu time spent up to now is 67.0 secs Computing kpt #: 83 total cpu time spent up to now is 67.5 secs Computing kpt #: 84 total cpu time spent up to now is 68.1 secs Computing kpt #: 85 total cpu time spent up to now is 68.8 secs Computing kpt #: 86 total cpu time spent up to now is 69.4 secs Computing kpt #: 87 total cpu time spent up to now is 70.1 secs Computing kpt #: 88 total cpu time spent up to now is 70.6 secs Computing kpt #: 89 total cpu time spent up to now is 71.2 secs Computing kpt #: 90 total cpu time spent up to now is 71.8 secs Computing kpt #: 91 total cpu time spent up to now is 72.3 secs Computing kpt #: 92 total cpu time spent up to now is 72.9 secs Computing kpt #: 93 total cpu time spent up to now is 73.4 secs Computing kpt #: 94 total cpu time spent up to now is 74.0 secs Computing kpt #: 95 total cpu time spent up to now is 74.6 secs Computing kpt #: 96 total cpu time spent up to now is 75.1 secs Computing kpt #: 97 total cpu time spent up to now is 75.7 secs Computing kpt #: 98 total cpu time spent up to now is 76.3 secs Computing kpt #: 99 total cpu time spent up to now is 76.8 secs Computing kpt #: 100 total cpu time spent up to now is 77.4 secs Computing kpt #: 101 total cpu time spent up to now is 77.9 secs Computing kpt #: 102 total cpu time spent up to now is 78.5 secs Computing kpt #: 103 total cpu time spent up to now is 79.1 secs Computing kpt #: 104 total cpu time spent up to now is 79.7 secs Computing kpt #: 105 total cpu time spent up to now is 80.3 secs Computing kpt #: 106 total cpu time spent up to now is 81.0 secs Computing kpt #: 107 total cpu time spent up to now is 81.7 secs Computing kpt #: 108 total cpu time spent up to now is 82.4 secs Computing kpt #: 109 total cpu time spent up to now is 83.2 secs Computing kpt #: 110 total cpu time spent up to now is 83.9 secs Computing kpt #: 111 total cpu time spent up to now is 84.7 secs Computing kpt #: 112 total cpu time spent up to now is 85.3 secs Computing kpt #: 113 total cpu time spent up to now is 86.0 secs Computing kpt #: 114 total cpu time spent up to now is 86.6 secs Computing kpt #: 115 total cpu time spent up to now is 87.2 secs Computing kpt #: 116 total cpu time spent up to now is 87.7 secs Computing kpt #: 117 total cpu time spent up to now is 88.4 secs Computing kpt #: 118 total cpu time spent up to now is 89.0 secs Computing kpt #: 119 total cpu time spent up to now is 89.5 secs Computing kpt #: 120 total cpu time spent up to now is 90.1 secs Computing kpt #: 121 total cpu time spent up to now is 90.6 secs Computing kpt #: 122 total cpu time spent up to now is 91.2 secs Computing kpt #: 123 total cpu time spent up to now is 91.7 secs Computing kpt #: 124 total cpu time spent up to now is 92.3 secs Computing kpt #: 125 total cpu time spent up to now is 92.8 secs Computing kpt #: 126 total cpu time spent up to now is 93.3 secs Computing kpt #: 127 total cpu time spent up to now is 93.9 secs Computing kpt #: 128 total cpu time spent up to now is 94.4 secs Computing kpt #: 129 total cpu time spent up to now is 95.0 secs Computing kpt #: 130 total cpu time spent up to now is 95.5 secs Computing kpt #: 131 total cpu time spent up to now is 96.1 secs Computing kpt #: 132 total cpu time spent up to now is 96.7 secs Computing kpt #: 133 total cpu time spent up to now is 97.3 secs Computing kpt #: 134 total cpu time spent up to now is 97.8 secs Computing kpt #: 135 total cpu time spent up to now is 98.5 secs Computing kpt #: 136 total cpu time spent up to now is 99.2 secs Computing kpt #: 137 total cpu time spent up to now is 99.9 secs Computing kpt #: 138 total cpu time spent up to now is 100.7 secs Computing kpt #: 139 total cpu time spent up to now is 101.5 secs Computing kpt #: 140 total cpu time spent up to now is 102.2 secs Computing kpt #: 141 total cpu time spent up to now is 103.0 secs Computing kpt #: 142 total cpu time spent up to now is 103.7 secs Computing kpt #: 143 total cpu time spent up to now is 104.4 secs Computing kpt #: 144 total cpu time spent up to now is 105.1 secs Computing kpt #: 145 total cpu time spent up to now is 105.7 secs Computing kpt #: 146 total cpu time spent up to now is 106.2 secs Computing kpt #: 147 total cpu time spent up to now is 106.9 secs Computing kpt #: 148 total cpu time spent up to now is 107.6 secs Computing kpt #: 149 total cpu time spent up to now is 108.2 secs Computing kpt #: 150 total cpu time spent up to now is 108.9 secs Computing kpt #: 151 total cpu time spent up to now is 109.6 secs Computing kpt #: 152 total cpu time spent up to now is 110.4 secs Computing kpt #: 153 total cpu time spent up to now is 111.1 secs Computing kpt #: 154 total cpu time spent up to now is 111.9 secs Computing kpt #: 155 total cpu time spent up to now is 112.8 secs Computing kpt #: 156 total cpu time spent up to now is 113.9 secs Computing kpt #: 157 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 115.6 secs Computing kpt #: 158 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 117.3 secs Computing kpt #: 159 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 119.1 secs Computing kpt #: 160 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 120.8 secs Computing kpt #: 161 total cpu time spent up to now is 122.4 secs Computing kpt #: 162 total cpu time spent up to now is 123.6 secs Computing kpt #: 163 total cpu time spent up to now is 124.6 secs Computing kpt #: 164 total cpu time spent up to now is 125.6 secs Computing kpt #: 165 total cpu time spent up to now is 126.5 secs Computing kpt #: 166 total cpu time spent up to now is 127.4 secs Computing kpt #: 167 total cpu time spent up to now is 128.4 secs Computing kpt #: 168 total cpu time spent up to now is 129.2 secs Computing kpt #: 169 total cpu time spent up to now is 130.0 secs Computing kpt #: 170 total cpu time spent up to now is 130.8 secs Computing kpt #: 171 total cpu time spent up to now is 131.7 secs Computing kpt #: 172 total cpu time spent up to now is 132.6 secs Computing kpt #: 173 total cpu time spent up to now is 133.4 secs Computing kpt #: 174 total cpu time spent up to now is 134.3 secs Computing kpt #: 175 total cpu time spent up to now is 135.1 secs Computing kpt #: 176 total cpu time spent up to now is 136.2 secs Computing kpt #: 177 total cpu time spent up to now is 137.1 secs Computing kpt #: 178 total cpu time spent up to now is 138.0 secs Computing kpt #: 179 total cpu time spent up to now is 139.0 secs Computing kpt #: 180 total cpu time spent up to now is 139.7 secs Computing kpt #: 181 total cpu time spent up to now is 140.5 secs Computing kpt #: 182 total cpu time spent up to now is 141.2 secs Computing kpt #: 183 total cpu time spent up to now is 141.8 secs Computing kpt #: 184 total cpu time spent up to now is 142.4 secs Computing kpt #: 185 total cpu time spent up to now is 142.9 secs Computing kpt #: 186 total cpu time spent up to now is 143.5 secs Computing kpt #: 187 total cpu time spent up to now is 144.1 secs Computing kpt #: 188 total cpu time spent up to now is 144.6 secs Computing kpt #: 189 total cpu time spent up to now is 145.2 secs Computing kpt #: 190 total cpu time spent up to now is 145.8 secs Computing kpt #: 191 total cpu time spent up to now is 146.4 secs Computing kpt #: 192 total cpu time spent up to now is 147.3 secs Computing kpt #: 193 total cpu time spent up to now is 148.3 secs Computing kpt #: 194 total cpu time spent up to now is 149.2 secs Computing kpt #: 195 total cpu time spent up to now is 150.0 secs Computing kpt #: 196 total cpu time spent up to now is 150.8 secs Computing kpt #: 197 total cpu time spent up to now is 151.4 secs Computing kpt #: 198 total cpu time spent up to now is 152.1 secs Computing kpt #: 199 total cpu time spent up to now is 152.7 secs Computing kpt #: 200 total cpu time spent up to now is 153.2 secs Computing kpt #: 201 total cpu time spent up to now is 153.8 secs Computing kpt #: 202 total cpu time spent up to now is 154.4 secs Computing kpt #: 203 total cpu time spent up to now is 154.9 secs Computing kpt #: 204 total cpu time spent up to now is 155.5 secs Computing kpt #: 205 total cpu time spent up to now is 156.0 secs Computing kpt #: 206 total cpu time spent up to now is 156.6 secs Computing kpt #: 207 total cpu time spent up to now is 157.2 secs Computing kpt #: 208 total cpu time spent up to now is 157.7 secs Computing kpt #: 209 total cpu time spent up to now is 158.3 secs Computing kpt #: 210 total cpu time spent up to now is 158.8 secs Computing kpt #: 211 total cpu time spent up to now is 159.4 secs Computing kpt #: 212 total cpu time spent up to now is 160.0 secs Computing kpt #: 213 total cpu time spent up to now is 160.5 secs Computing kpt #: 214 total cpu time spent up to now is 161.1 secs Computing kpt #: 215 total cpu time spent up to now is 161.8 secs Computing kpt #: 216 total cpu time spent up to now is 162.5 secs Computing kpt #: 217 total cpu time spent up to now is 163.3 secs Computing kpt #: 218 total cpu time spent up to now is 164.1 secs Computing kpt #: 219 total cpu time spent up to now is 165.1 secs Computing kpt #: 220 total cpu time spent up to now is 165.9 secs Computing kpt #: 221 total cpu time spent up to now is 166.6 secs Computing kpt #: 222 total cpu time spent up to now is 167.2 secs Computing kpt #: 223 total cpu time spent up to now is 167.9 secs Computing kpt #: 224 total cpu time spent up to now is 168.4 secs Computing kpt #: 225 total cpu time spent up to now is 169.0 secs Computing kpt #: 226 total cpu time spent up to now is 169.6 secs Computing kpt #: 227 total cpu time spent up to now is 170.1 secs Computing kpt #: 228 total cpu time spent up to now is 170.7 secs Computing kpt #: 229 total cpu time spent up to now is 171.3 secs Computing kpt #: 230 total cpu time spent up to now is 171.9 secs Computing kpt #: 231 total cpu time spent up to now is 172.4 secs Computing kpt #: 232 total cpu time spent up to now is 173.0 secs Computing kpt #: 233 total cpu time spent up to now is 173.5 secs Computing kpt #: 234 total cpu time spent up to now is 174.1 secs Computing kpt #: 235 total cpu time spent up to now is 174.7 secs Computing kpt #: 236 total cpu time spent up to now is 175.2 secs Computing kpt #: 237 total cpu time spent up to now is 175.8 secs Computing kpt #: 238 total cpu time spent up to now is 176.4 secs Computing kpt #: 239 total cpu time spent up to now is 176.9 secs Computing kpt #: 240 total cpu time spent up to now is 177.5 secs Computing kpt #: 241 total cpu time spent up to now is 178.1 secs Computing kpt #: 242 total cpu time spent up to now is 178.7 secs Computing kpt #: 243 total cpu time spent up to now is 179.2 secs Computing kpt #: 244 total cpu time spent up to now is 179.8 secs Computing kpt #: 245 total cpu time spent up to now is 180.4 secs Computing kpt #: 246 total cpu time spent up to now is 180.9 secs Computing kpt #: 247 total cpu time spent up to now is 181.5 secs Computing kpt #: 248 total cpu time spent up to now is 182.1 secs Computing kpt #: 249 total cpu time spent up to now is 182.7 secs Computing kpt #: 250 total cpu time spent up to now is 183.3 secs Computing kpt #: 251 total cpu time spent up to now is 184.0 secs Computing kpt #: 252 total cpu time spent up to now is 184.7 secs Computing kpt #: 253 total cpu time spent up to now is 185.4 secs Computing kpt #: 254 total cpu time spent up to now is 186.1 secs Computing kpt #: 255 total cpu time spent up to now is 186.8 secs Computing kpt #: 256 total cpu time spent up to now is 187.5 secs Computing kpt #: 257 total cpu time spent up to now is 188.3 secs Computing kpt #: 258 total cpu time spent up to now is 189.2 secs Computing kpt #: 259 total cpu time spent up to now is 190.0 secs Computing kpt #: 260 total cpu time spent up to now is 191.1 secs Computing kpt #: 261 total cpu time spent up to now is 192.6 secs Computing kpt #: 262 total cpu time spent up to now is 193.6 secs Computing kpt #: 263 total cpu time spent up to now is 194.6 secs Computing kpt #: 264 total cpu time spent up to now is 195.5 secs Computing kpt #: 265 total cpu time spent up to now is 196.3 secs Computing kpt #: 266 total cpu time spent up to now is 197.1 secs Computing kpt #: 267 total cpu time spent up to now is 197.9 secs Computing kpt #: 268 total cpu time spent up to now is 198.7 secs Computing kpt #: 269 total cpu time spent up to now is 199.5 secs Computing kpt #: 270 total cpu time spent up to now is 200.3 secs Computing kpt #: 271 total cpu time spent up to now is 201.0 secs Computing kpt #: 272 total cpu time spent up to now is 201.8 secs Computing kpt #: 273 total cpu time spent up to now is 202.6 secs Computing kpt #: 274 total cpu time spent up to now is 203.3 secs Computing kpt #: 275 total cpu time spent up to now is 204.1 secs Computing kpt #: 276 total cpu time spent up to now is 204.9 secs Computing kpt #: 277 total cpu time spent up to now is 205.7 secs Computing kpt #: 278 total cpu time spent up to now is 206.6 secs Computing kpt #: 279 total cpu time spent up to now is 207.6 secs Computing kpt #: 280 total cpu time spent up to now is 208.7 secs Computing kpt #: 281 total cpu time spent up to now is 209.9 secs Computing kpt #: 282 total cpu time spent up to now is 211.3 secs Computing kpt #: 283 total cpu time spent up to now is 212.7 secs Computing kpt #: 284 total cpu time spent up to now is 213.7 secs Computing kpt #: 285 total cpu time spent up to now is 214.7 secs Computing kpt #: 286 total cpu time spent up to now is 215.4 secs Computing kpt #: 287 total cpu time spent up to now is 216.3 secs Computing kpt #: 288 total cpu time spent up to now is 217.1 secs Computing kpt #: 289 total cpu time spent up to now is 218.1 secs Computing kpt #: 290 total cpu time spent up to now is 219.0 secs Computing kpt #: 291 total cpu time spent up to now is 220.0 secs Computing kpt #: 292 total cpu time spent up to now is 220.9 secs Computing kpt #: 293 total cpu time spent up to now is 221.9 secs Computing kpt #: 294 total cpu time spent up to now is 223.0 secs Computing kpt #: 295 total cpu time spent up to now is 224.1 secs Computing kpt #: 296 total cpu time spent up to now is 225.7 secs Computing kpt #: 297 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 227.5 secs Computing kpt #: 298 total cpu time spent up to now is 228.2 secs Computing kpt #: 299 total cpu time spent up to now is 228.8 secs Computing kpt #: 300 total cpu time spent up to now is 229.4 secs Computing kpt #: 301 total cpu time spent up to now is 230.0 secs Computing kpt #: 302 total cpu time spent up to now is 230.7 secs Computing kpt #: 303 total cpu time spent up to now is 231.3 secs Computing kpt #: 304 total cpu time spent up to now is 231.8 secs Computing kpt #: 305 total cpu time spent up to now is 232.4 secs Computing kpt #: 306 total cpu time spent up to now is 233.0 secs Computing kpt #: 307 total cpu time spent up to now is 233.6 secs Computing kpt #: 308 total cpu time spent up to now is 234.2 secs Computing kpt #: 309 total cpu time spent up to now is 234.7 secs Computing kpt #: 310 total cpu time spent up to now is 235.3 secs Computing kpt #: 311 total cpu time spent up to now is 235.9 secs Computing kpt #: 312 total cpu time spent up to now is 236.5 secs ethr = 2.38E-08, avg # of iterations = 30.8 total cpu time spent up to now is 236.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3413 PWs) bands (ev): -18.6282 -18.6282 -5.3061 -5.3061 -3.3827 -3.3827 -3.2456 -3.2456 -0.9968 -0.9968 -0.4719 -0.4719 -0.1310 -0.1310 -0.0023 -0.0023 0.0014 0.0014 0.4063 0.4063 0.6742 0.6742 0.6769 0.6769 0.8363 0.8363 0.9161 0.9161 1.0567 1.0567 2.9963 2.9963 4.3104 4.3104 7.4772 7.4772 7.5519 7.5519 9.0264 9.0264 9.2155 9.2155 9.3658 9.3658 9.5194 9.5194 11.2168 11.2168 11.7465 11.7465 k = 0.0000 0.0000 0.0208 ( 3413 PWs) bands (ev): -18.6281 -18.6281 -5.3062 -5.3062 -3.3828 -3.3828 -3.2461 -3.2461 -0.9952 -0.9952 -0.4715 -0.4715 -0.1307 -0.1307 -0.0021 -0.0021 0.0017 0.0017 0.4064 0.4064 0.6742 0.6742 0.6768 0.6768 0.8362 0.8362 0.9158 0.9158 1.0562 1.0562 2.9958 2.9958 4.3108 4.3108 7.4728 7.4728 7.5477 7.5477 9.0098 9.0098 9.1881 9.1881 9.4010 9.4010 9.5330 9.5330 11.2258 11.2258 11.7447 11.7447 k = 0.0000 0.0000 0.0417 ( 3403 PWs) bands (ev): -18.6281 -18.6281 -5.3066 -5.3066 -3.3832 -3.3832 -3.2477 -3.2477 -0.9904 -0.9904 -0.4703 -0.4703 -0.1300 -0.1300 -0.0017 -0.0017 0.0023 0.0023 0.4069 0.4069 0.6742 0.6742 0.6766 0.6766 0.8359 0.8359 0.9147 0.9147 1.0546 1.0546 2.9943 2.9943 4.3122 4.3122 7.4554 7.4554 7.5398 7.5398 8.9651 8.9651 9.1342 9.1342 9.4740 9.4740 9.5728 9.5728 11.2516 11.2516 11.7397 11.7397 k = 0.0000 0.0000 0.0625 ( 3389 PWs) bands (ev): -18.6280 -18.6280 -5.3072 -5.3072 -3.3839 -3.3839 -3.2503 -3.2503 -0.9826 -0.9826 -0.4684 -0.4684 -0.1288 -0.1288 -0.0010 -0.0010 0.0034 0.0034 0.4076 0.4076 0.6740 0.6740 0.6763 0.6763 0.8354 0.8354 0.9130 0.9130 1.0520 1.0520 2.9918 2.9918 4.3145 4.3145 7.4187 7.4187 7.5369 7.5369 8.9032 8.9032 9.0696 9.0696 9.5603 9.5603 9.6368 9.6368 11.2911 11.2911 11.7315 11.7315 k = 0.0000 0.0000 0.0833 ( 3385 PWs) bands (ev): -18.6278 -18.6278 -5.3080 -5.3080 -3.3848 -3.3848 -3.2539 -3.2539 -0.9717 -0.9717 -0.4656 -0.4656 -0.1271 -0.1271 -0.0000 -0.0000 0.0050 0.0050 0.4087 0.4087 0.6735 0.6735 0.6762 0.6762 0.8347 0.8347 0.9107 0.9107 1.0483 1.0483 2.9883 2.9883 4.3176 4.3176 7.3637 7.3637 7.5404 7.5404 8.8330 8.8330 8.9957 8.9957 9.6540 9.6540 9.7215 9.7215 11.3399 11.3399 11.7207 11.7207 k = 0.0000 0.0000 0.1042 ( 3381 PWs) bands (ev): -18.6276 -18.6276 -5.3091 -5.3091 -3.3860 -3.3860 -3.2583 -3.2583 -0.9580 -0.9580 -0.4621 -0.4621 -0.1251 -0.1251 0.0012 0.0012 0.0071 0.0071 0.4100 0.4100 0.6725 0.6725 0.6763 0.6763 0.8338 0.8338 0.9077 0.9077 1.0438 1.0438 2.9840 2.9840 4.3215 4.3215 7.2952 7.2952 7.5485 7.5485 8.7591 8.7591 8.9135 8.9135 9.7536 9.7536 9.8231 9.8231 11.3934 11.3934 11.7080 11.7080 k = 0.0000 0.0000 0.1250 ( 3367 PWs) bands (ev): -18.6274 -18.6274 -5.3104 -5.3104 -3.3875 -3.3875 -3.2635 -3.2635 -0.9416 -0.9416 -0.4579 -0.4579 -0.1226 -0.1226 0.0027 0.0027 0.0096 0.0096 0.4118 0.4118 0.6713 0.6713 0.6766 0.6766 0.8327 0.8327 0.9041 0.9041 1.0382 1.0382 2.9787 2.9787 4.3260 4.3260 7.2174 7.2174 7.5596 7.5596 8.6833 8.6833 8.8256 8.8256 9.8585 9.8585 9.9383 9.9383 11.4469 11.4469 11.6940 11.6940 k = 0.0000 0.0000 0.1458 ( 3367 PWs) bands (ev): -18.6271 -18.6271 -5.3120 -5.3120 -3.3893 -3.3893 -3.2695 -3.2695 -0.9229 -0.9229 -0.4529 -0.4529 -0.1199 -0.1199 0.0045 0.0045 0.0126 0.0126 0.4138 0.4138 0.6700 0.6700 0.6770 0.6770 0.8313 0.8313 0.9001 0.9001 1.0319 1.0319 2.9727 2.9727 4.3311 4.3311 7.1333 7.1333 7.5729 7.5729 8.6060 8.6060 8.7352 8.7352 9.9675 9.9675 10.0651 10.0651 11.4966 11.4966 11.6800 11.6800 k = 0.0000 0.0000 0.1667 ( 3367 PWs) bands (ev): -18.6268 -18.6268 -5.3137 -5.3137 -3.3913 -3.3913 -3.2760 -3.2760 -0.9021 -0.9021 -0.4472 -0.4472 -0.1169 -0.1169 0.0067 0.0067 0.0161 0.0161 0.4163 0.4163 0.6685 0.6685 0.6775 0.6775 0.8297 0.8297 0.8955 0.8955 1.0247 1.0247 2.9659 2.9659 4.3365 4.3365 7.0449 7.0449 7.5879 7.5879 8.5265 8.5265 8.6458 8.6458 10.0801 10.0801 10.2020 10.2020 11.5390 11.5390 11.6676 11.6676 k = 0.0000 0.0000 0.1875 ( 3347 PWs) bands (ev): -18.6265 -18.6265 -5.3156 -5.3156 -3.3936 -3.3936 -3.2829 -3.2829 -0.8795 -0.8795 -0.4407 -0.4407 -0.1137 -0.1137 0.0092 0.0092 0.0201 0.0201 0.4191 0.4191 0.6670 0.6670 0.6780 0.6780 0.8279 0.8279 0.8905 0.8905 1.0169 1.0169 2.9584 2.9584 4.3421 4.3421 6.9540 6.9540 7.6041 7.6041 8.4439 8.4439 8.5606 8.5606 10.1957 10.1957 10.3474 10.3474 11.5706 11.5706 11.6599 11.6599 k = 0.0000 0.0000 0.2083 ( 3349 PWs) bands (ev): -18.6261 -18.6261 -5.3177 -5.3177 -3.3962 -3.3962 -3.2902 -3.2902 -0.8555 -0.8555 -0.4336 -0.4336 -0.1104 -0.1104 0.0122 0.0122 0.0246 0.0246 0.4223 0.4223 0.6656 0.6656 0.6785 0.6785 0.8256 0.8256 0.8853 0.8853 1.0085 1.0085 2.9503 2.9503 4.3478 4.3478 6.8619 6.8619 7.6211 7.6211 8.3579 8.3579 8.4817 8.4817 10.3143 10.3143 10.5001 10.5001 11.5867 11.5867 11.6614 11.6614 k = 0.0000 0.0000 0.2292 ( 3337 PWs) bands (ev): -18.6257 -18.6257 -5.3199 -5.3199 -3.3991 -3.3991 -3.2977 -3.2977 -0.8305 -0.8305 -0.4258 -0.4258 -0.1070 -0.1070 0.0156 0.0156 0.0295 0.0295 0.4259 0.4259 0.6643 0.6643 0.6789 0.6789 0.8231 0.8231 0.8799 0.8799 0.9995 0.9995 2.9417 2.9417 4.3534 4.3534 6.7695 6.7695 7.6385 7.6385 8.2697 8.2697 8.4092 8.4092 10.4357 10.4357 10.6589 10.6589 11.5889 11.5889 11.6714 11.6714 k = 0.0000 0.0000 0.2500 ( 3339 PWs) bands (ev): -18.6253 -18.6253 -5.3222 -5.3222 -3.4023 -3.4023 -3.3052 -3.3052 -0.8049 -0.8049 -0.4173 -0.4173 -0.1036 -0.1036 0.0194 0.0194 0.0351 0.0351 0.4300 0.4300 0.6633 0.6633 0.6793 0.6793 0.8200 0.8200 0.8745 0.8745 0.9903 0.9903 2.9326 2.9326 4.3586 4.3586 6.6776 6.6776 7.6558 7.6558 8.1816 8.1816 8.3421 8.3421 10.5597 10.5597 10.8228 10.8228 11.5850 11.5850 11.6827 11.6827 k = 0.0000 0.0000 0.2708 ( 3330 PWs) bands (ev): -18.6248 -18.6248 -5.3247 -5.3247 -3.4057 -3.4057 -3.3127 -3.3127 -0.7792 -0.7792 -0.4083 -0.4083 -0.1002 -0.1002 0.0236 0.0236 0.0413 0.0413 0.4346 0.4346 0.6626 0.6626 0.6796 0.6796 0.8165 0.8165 0.8692 0.8692 0.9808 0.9808 2.9231 2.9231 4.3634 4.3634 6.5867 6.5867 7.6726 7.6726 8.0955 8.0955 8.2794 8.2794 10.6865 10.6865 10.9911 10.9911 11.5806 11.5806 11.6909 11.6909 k = 0.0000 0.0000 0.2917 ( 3330 PWs) bands (ev): -18.6243 -18.6243 -5.3273 -5.3273 -3.4094 -3.4094 -3.3201 -3.3201 -0.7538 -0.7538 -0.3986 -0.3986 -0.0970 -0.0970 0.0281 0.0281 0.0483 0.0483 0.4397 0.4397 0.6624 0.6624 0.6798 0.6798 0.8123 0.8123 0.8642 0.8642 0.9712 0.9712 2.9133 2.9133 4.3675 4.3675 6.4973 6.4973 7.6886 7.6886 8.0130 8.0130 8.2203 8.2203 10.8157 10.8157 11.1629 11.1629 11.5778 11.5778 11.6946 11.6946 k = 0.0000 0.0000 0.3125 ( 3334 PWs) bands (ev): -18.6238 -18.6238 -5.3300 -5.3300 -3.4134 -3.4134 -3.3273 -3.3273 -0.7291 -0.7291 -0.3884 -0.3884 -0.0940 -0.0940 0.0326 0.0326 0.0562 0.0562 0.4452 0.4452 0.6627 0.6627 0.6799 0.6799 0.8075 0.8075 0.8596 0.8596 0.9617 0.9617 2.9032 2.9032 4.3709 4.3709 6.4097 6.4097 7.7033 7.7033 7.9350 7.9350 8.1643 8.1643 10.9474 10.9474 11.3373 11.3373 11.5772 11.5772 11.6936 11.6936 k = 0.0000 0.0000 0.3333 ( 3338 PWs) bands (ev): -18.6232 -18.6232 -5.3327 -5.3327 -3.4175 -3.4175 -3.3342 -3.3342 -0.7056 -0.7056 -0.3777 -0.3777 -0.0911 -0.0911 0.0372 0.0372 0.0652 0.0652 0.4512 0.4512 0.6635 0.6635 0.6798 0.6798 0.8022 0.8022 0.8556 0.8556 0.9525 0.9525 2.8929 2.8929 4.3734 4.3734 6.3242 6.3242 7.7165 7.7165 7.8623 7.8623 8.1110 8.1110 11.0814 11.0814 11.5130 11.5130 11.5789 11.5789 11.6890 11.6890 k = 0.0000 0.0000 0.3542 ( 3338 PWs) bands (ev): -18.6227 -18.6227 -5.3355 -5.3355 -3.4218 -3.4218 -3.3408 -3.3408 -0.6837 -0.6837 -0.3667 -0.3667 -0.0884 -0.0884 0.0415 0.0415 0.0754 0.0754 0.4577 0.4577 0.6648 0.6648 0.6798 0.6798 0.7963 0.7963 0.8521 0.8521 0.9437 0.9437 2.8824 2.8824 4.3749 4.3749 6.2411 6.2411 7.7278 7.7278 7.7953 7.7953 8.0604 8.0604 11.2174 11.2174 11.5807 11.5807 11.6636 11.6636 11.7078 11.7078 k = 0.0000 0.0000 0.3750 ( 3326 PWs) bands (ev): -18.6221 -18.6221 -5.3383 -5.3383 -3.4262 -3.4262 -3.3469 -3.3469 -0.6637 -0.6637 -0.3555 -0.3555 -0.0860 -0.0860 0.0454 0.0454 0.0869 0.0869 0.4647 0.4647 0.6662 0.6662 0.6802 0.6802 0.7900 0.7900 0.8493 0.8493 0.9354 0.9354 2.8719 2.8719 4.3756 4.3756 6.1604 6.1604 7.7324 7.7324 7.7389 7.7389 8.0122 8.0122 11.3547 11.3547 11.5813 11.5813 11.6640 11.6640 11.8752 11.8752 k = 0.0000 0.0000 0.3958 ( 3334 PWs) bands (ev): -18.6215 -18.6215 -5.3410 -5.3410 -3.4306 -3.4306 -3.3528 -3.3528 -0.6460 -0.6460 -0.3441 -0.3441 -0.0837 -0.0837 0.0489 0.0489 0.0996 0.0996 0.4720 0.4720 0.6670 0.6670 0.6819 0.6819 0.7835 0.7835 0.8470 0.8470 0.9280 0.9280 2.8613 2.8613 4.3754 4.3754 6.0823 6.0823 7.6788 7.6788 7.7443 7.7443 7.9664 7.9664 11.4893 11.4893 11.5787 11.5787 11.6549 11.6549 12.0527 12.0527 k = 0.0000 0.0000 0.4167 ( 3334 PWs) bands (ev): -18.6209 -18.6209 -5.3438 -5.3438 -3.4350 -3.4350 -3.3582 -3.3582 -0.6307 -0.6307 -0.3328 -0.3328 -0.0816 -0.0816 0.0519 0.0519 0.1134 0.1134 0.4797 0.4797 0.6664 0.6664 0.6857 0.6857 0.7770 0.7770 0.8452 0.8452 0.9215 0.9215 2.8507 2.8507 4.3745 4.3745 6.0069 6.0069 7.6294 7.6294 7.7487 7.7487 7.9230 7.9230 11.5432 11.5432 11.6346 11.6346 11.6589 11.6589 12.2283 12.2283 k = 0.0000 0.0000 0.4375 ( 3348 PWs) bands (ev): -18.6203 -18.6203 -5.3466 -5.3466 -3.4394 -3.4394 -3.3633 -3.3633 -0.6180 -0.6180 -0.3217 -0.3217 -0.0796 -0.0796 0.0542 0.0542 0.1281 0.1281 0.4875 0.4875 0.6644 0.6644 0.6915 0.6915 0.7707 0.7707 0.8439 0.8439 0.9162 0.9162 2.8401 2.8401 4.3731 4.3731 5.9343 5.9343 7.5854 7.5854 7.7505 7.7505 7.8821 7.8821 11.5166 11.5166 11.6311 11.6311 11.7886 11.7886 12.3917 12.3917 k = 0.0000 0.0000 0.4583 ( 3348 PWs) bands (ev): -18.6197 -18.6197 -5.3493 -5.3493 -3.4435 -3.4435 -3.3681 -3.3681 -0.6078 -0.6078 -0.3110 -0.3110 -0.0777 -0.0777 0.0558 0.0558 0.1435 0.1435 0.4954 0.4954 0.6615 0.6615 0.6991 0.6991 0.7648 0.7648 0.8429 0.8429 0.9123 0.9123 2.8296 2.8296 4.3715 4.3715 5.8645 5.8645 7.5461 7.5461 7.7492 7.7492 7.8439 7.8439 11.4764 11.4764 11.6066 11.6066 11.9318 11.9318 12.4165 12.4165 k = 0.0000 0.0000 0.4792 ( 3344 PWs) bands (ev): -18.6191 -18.6191 -5.3519 -5.3519 -3.4474 -3.4474 -3.3726 -3.3726 -0.6002 -0.6002 -0.3009 -0.3009 -0.0759 -0.0759 0.0566 0.0566 0.1594 0.1594 0.5031 0.5031 0.6579 0.6579 0.7080 0.7080 0.7595 0.7595 0.8424 0.8424 0.9099 0.9099 2.8192 2.8192 4.3701 4.3701 5.7975 5.7975 7.5110 7.5110 7.7440 7.7440 7.8094 7.8094 11.4272 11.4272 11.5634 11.5634 12.0762 12.0762 12.3803 12.3803 k = 0.0000 0.0000 0.5000 ( 3336 PWs) bands (ev): -18.6184 -18.6184 -5.3545 -5.3545 -3.4511 -3.4511 -3.3767 -3.3767 -0.5950 -0.5950 -0.2914 -0.2914 -0.0742 -0.0742 0.0567 0.0567 0.1755 0.1755 0.5106 0.5106 0.6539 0.6539 0.7174 0.7174 0.7555 0.7555 0.8422 0.8422 0.9094 0.9094 2.8090 2.8090 4.3693 4.3693 5.7334 5.7334 7.4790 7.4790 7.7328 7.7328 7.7807 7.7807 11.3707 11.3707 11.4998 11.4998 12.2167 12.2167 12.2986 12.2986 k = 0.0000 0.0000 0.5208 ( 3340 PWs) bands (ev): -18.6178 -18.6178 -5.3570 -5.3570 -3.4544 -3.4544 -3.3806 -3.3806 -0.5921 -0.5921 -0.2827 -0.2827 -0.0725 -0.0725 0.0561 0.0561 0.1916 0.1916 0.5176 0.5176 0.6498 0.6498 0.7253 0.7253 0.7543 0.7543 0.8423 0.8423 0.9110 0.9110 2.7989 2.7989 4.3695 4.3695 5.6722 5.6722 7.4491 7.4491 7.7131 7.7131 7.7604 7.7604 11.3085 11.3085 11.4193 11.4193 12.1940 12.1940 12.3603 12.3603 k = 0.0000 0.0000 0.5417 ( 3336 PWs) bands (ev): -18.6172 -18.6172 -5.3593 -5.3593 -3.4574 -3.4574 -3.3842 -3.3842 -0.5914 -0.5914 -0.2748 -0.2748 -0.0709 -0.0709 0.0546 0.0546 0.2074 0.2074 0.5240 0.5240 0.6456 0.6456 0.7288 0.7288 0.7586 0.7586 0.8429 0.8429 0.9149 0.9149 2.7889 2.7889 4.3713 4.3713 5.6138 5.6138 7.4202 7.4202 7.6873 7.6873 7.7464 7.7464 11.2429 11.2429 11.3270 11.3270 12.1097 12.1097 12.4502 12.4503 k = 0.0000 0.0000 0.5625 ( 3336 PWs) bands (ev): -18.6166 -18.6166 -5.3616 -5.3616 -3.4600 -3.4600 -3.3877 -3.3877 -0.5927 -0.5927 -0.2678 -0.2678 -0.0693 -0.0693 0.0523 0.0523 0.2228 0.2228 0.5297 0.5297 0.6418 0.6418 0.7277 0.7277 0.7679 0.7679 0.8438 0.8438 0.9212 0.9212 2.7792 2.7792 4.3752 4.3752 5.5583 5.5583 7.3910 7.3910 7.6598 7.6598 7.7343 7.7343 11.1762 11.1762 11.2281 11.2281 12.0358 12.0358 12.5233 12.5233 k = 0.0000 0.0000 0.5833 ( 3332 PWs) bands (ev): -18.6160 -18.6160 -5.3638 -5.3638 -3.4623 -3.4623 -3.3908 -3.3908 -0.5957 -0.5957 -0.2617 -0.2617 -0.0677 -0.0677 0.0493 0.0493 0.2378 0.2378 0.5346 0.5346 0.6384 0.6384 0.7246 0.7246 0.7790 0.7790 0.8452 0.8452 0.9302 0.9302 2.7696 2.7696 4.3817 4.3817 5.5056 5.5056 7.3602 7.3602 7.6326 7.6326 7.7222 7.7222 11.1092 11.1092 11.1284 11.1284 11.9719 11.9719 12.6063 12.6063 k = 0.0000 0.0000 0.6042 ( 3332 PWs) bands (ev): -18.6154 -18.6154 -5.3658 -5.3658 -3.4641 -3.4641 -3.3938 -3.3938 -0.6004 -0.6004 -0.2564 -0.2564 -0.0662 -0.0662 0.0455 0.0455 0.2521 0.2521 0.5387 0.5387 0.6355 0.6355 0.7209 0.7209 0.7901 0.7901 0.8471 0.8471 0.9418 0.9418 2.7603 2.7603 4.3913 4.3913 5.4557 5.4557 7.3267 7.3267 7.6066 7.6066 7.7097 7.7097 11.0187 11.0187 11.0566 11.0566 11.9164 11.9164 12.7000 12.7000 k = 0.0000 0.0000 0.6250 ( 3316 PWs) bands (ev): -18.6148 -18.6148 -5.3678 -5.3678 -3.4656 -3.4656 -3.3965 -3.3965 -0.6064 -0.6064 -0.2520 -0.2520 -0.0647 -0.0647 0.0410 0.0410 0.2659 0.2659 0.5419 0.5419 0.6333 0.6333 0.7171 0.7171 0.8003 0.8003 0.8496 0.8496 0.9559 0.9559 2.7512 2.7512 4.4044 4.4044 5.4086 5.4086 7.2892 7.2892 7.5818 7.5818 7.6966 7.6966 10.9172 10.9172 11.0045 11.0045 11.8679 11.8679 12.8031 12.8031 k = 0.0000 0.0000 0.6458 ( 3316 PWs) bands (ev): -18.6143 -18.6143 -5.3696 -5.3696 -3.4667 -3.4667 -3.3991 -3.3991 -0.6137 -0.6137 -0.2483 -0.2483 -0.0633 -0.0633 0.0358 0.0358 0.2790 0.2790 0.5443 0.5443 0.6318 0.6318 0.7133 0.7133 0.8095 0.8095 0.8525 0.8525 0.9720 0.9720 2.7423 2.7423 4.4216 4.4216 5.3643 5.3643 7.2467 7.2467 7.5584 7.5584 7.6832 7.6832 10.8171 10.8171 10.9630 10.9630 11.8251 11.8251 12.9143 12.9143 k = 0.0000 0.0000 0.6667 ( 3322 PWs) bands (ev): -18.6137 -18.6137 -5.3713 -5.3713 -3.4675 -3.4675 -3.4014 -3.4014 -0.6219 -0.6219 -0.2453 -0.2453 -0.0619 -0.0619 0.0301 0.0301 0.2916 0.2916 0.5459 0.5459 0.6308 0.6308 0.7097 0.7097 0.8175 0.8175 0.8558 0.8558 0.9895 0.9895 2.7338 2.7338 4.4431 4.4431 5.3228 5.3228 7.1986 7.1986 7.5363 7.5363 7.6694 7.6694 10.7199 10.7199 10.9331 10.9331 11.7871 11.7871 13.0327 13.0327 k = 0.0000 0.0000 0.6875 ( 3320 PWs) bands (ev): -18.6132 -18.6132 -5.3728 -5.3728 -3.4680 -3.4680 -3.4035 -3.4035 -0.6310 -0.6310 -0.2430 -0.2430 -0.0606 -0.0606 0.0240 0.0240 0.3035 0.3035 0.5470 0.5470 0.6304 0.6304 0.7063 0.7063 0.8246 0.8246 0.8595 0.8595 1.0080 1.0080 2.7255 2.7255 4.4692 4.4692 5.2839 5.2839 7.1442 7.1442 7.5156 7.5156 7.6557 7.6557 10.6264 10.6264 10.9158 10.9158 11.7531 11.7531 13.1573 13.1573 k = 0.0000 0.0000 0.7083 ( 3324 PWs) bands (ev): -18.6127 -18.6127 -5.3742 -5.3742 -3.4682 -3.4682 -3.4055 -3.4055 -0.6406 -0.6406 -0.2413 -0.2413 -0.0594 -0.0594 0.0175 0.0175 0.3149 0.3149 0.5477 0.5477 0.6305 0.6305 0.7032 0.7032 0.8309 0.8309 0.8634 0.8634 1.0267 1.0267 2.7176 2.7176 4.5003 4.5003 5.2477 5.2477 7.0833 7.0833 7.4962 7.4962 7.6420 7.6420 10.5370 10.5370 10.9115 10.9115 11.7226 11.7226 13.2872 13.2872 k = 0.0000 0.0000 0.7292 ( 3330 PWs) bands (ev): -18.6122 -18.6122 -5.3756 -5.3756 -3.4682 -3.4682 -3.4072 -3.4072 -0.6506 -0.6506 -0.2400 -0.2400 -0.0583 -0.0583 0.0107 0.0107 0.3256 0.3256 0.5479 0.5479 0.6308 0.6308 0.7004 0.7004 0.8366 0.8366 0.8674 0.8674 1.0452 1.0452 2.7099 2.7099 4.5362 4.5362 5.2142 5.2142 7.0160 7.0160 7.4782 7.4782 7.6287 7.6287 10.4523 10.4523 10.9202 10.9202 11.6950 11.6950 13.4209 13.4209 k = 0.0000 0.0000 0.7500 ( 3334 PWs) bands (ev): -18.6118 -18.6118 -5.3767 -5.3767 -3.4680 -3.4680 -3.4087 -3.4087 -0.6608 -0.6608 -0.2392 -0.2392 -0.0573 -0.0573 0.0038 0.0038 0.3357 0.3357 0.5479 0.5479 0.6314 0.6314 0.6978 0.6978 0.8420 0.8420 0.8715 0.8715 1.0630 1.0630 2.7027 2.7027 4.5771 4.5771 5.1833 5.1833 6.9425 6.9425 7.4615 7.4615 7.6158 7.6158 10.3726 10.3726 10.9415 10.9415 11.6701 11.6701 13.5520 13.5520 k = 0.0000 0.0000 0.7708 ( 3330 PWs) bands (ev): -18.6114 -18.6114 -5.3778 -5.3778 -3.4677 -3.4677 -3.4100 -3.4100 -0.6710 -0.6710 -0.2387 -0.2387 -0.0563 -0.0563 -0.0032 -0.0032 0.3452 0.3452 0.5477 0.5477 0.6322 0.6322 0.6955 0.6955 0.8469 0.8469 0.8755 0.8755 1.0799 1.0799 2.6959 2.6959 4.6229 4.6229 5.1550 5.1550 6.8637 6.8637 7.4462 7.4462 7.6036 7.6036 10.2981 10.2981 10.9744 10.9744 11.6477 11.6477 13.6225 13.6225 k = 0.0000 0.0000 0.7917 ( 3336 PWs) bands (ev): -18.6110 -18.6110 -5.3788 -5.3788 -3.4672 -3.4672 -3.4111 -3.4111 -0.6810 -0.6810 -0.2385 -0.2385 -0.0555 -0.0555 -0.0100 -0.0100 0.3541 0.3541 0.5475 0.5475 0.6332 0.6332 0.6934 0.6934 0.8516 0.8516 0.8793 0.8793 1.0956 1.0956 2.6895 2.6895 4.6732 4.6732 5.1293 5.1293 6.7803 6.7803 7.4323 7.4323 7.5921 7.5921 10.2292 10.2292 11.0177 11.0177 11.6275 11.6275 13.6503 13.6503 k = 0.0000 0.0000 0.8125 ( 3338 PWs) bands (ev): -18.6106 -18.6106 -5.3796 -5.3796 -3.4667 -3.4667 -3.4120 -3.4120 -0.6906 -0.6906 -0.2385 -0.2385 -0.0547 -0.0547 -0.0166 -0.0166 0.3622 0.3622 0.5471 0.5471 0.6342 0.6342 0.6916 0.6916 0.8561 0.8561 0.8829 0.8829 1.1099 1.1099 2.6835 2.6835 4.7276 4.7276 5.1061 5.1061 6.6934 6.6934 7.4198 7.4198 7.5815 7.5815 10.1661 10.1661 11.0698 11.0698 11.6095 11.6095 13.6687 13.6687 k = 0.0000 0.0000 0.8334 ( 3342 PWs) bands (ev): -18.6103 -18.6103 -5.3804 -5.3804 -3.4662 -3.4662 -3.4127 -3.4127 -0.6997 -0.6997 -0.2386 -0.2386 -0.0540 -0.0540 -0.0228 -0.0228 0.3695 0.3695 0.5468 0.5468 0.6353 0.6353 0.6899 0.6899 0.8603 0.8603 0.8862 0.8862 1.1228 1.1228 2.6781 2.6781 4.7857 4.7857 5.0855 5.0855 6.6043 6.6043 7.4086 7.4086 7.5719 7.5719 10.1091 10.1091 11.1287 11.1287 11.5936 11.5936 13.6811 13.6811 k = 0.0000 0.0000 0.8542 ( 3342 PWs) bands (ev): -18.6100 -18.6100 -5.3810 -5.3810 -3.4657 -3.4657 -3.4133 -3.4133 -0.7082 -0.7082 -0.2389 -0.2389 -0.0534 -0.0534 -0.0286 -0.0286 0.3761 0.3761 0.5464 0.5464 0.6365 0.6365 0.6883 0.6883 0.8641 0.8641 0.8892 0.8892 1.1341 1.1341 2.6732 2.6732 4.8464 4.8464 5.0674 5.0674 6.5145 6.5145 7.3988 7.3988 7.5632 7.5632 10.0582 10.0582 11.1923 11.1923 11.5796 11.5796 13.6890 13.6890 k = 0.0000 0.0000 0.8750 ( 3342 PWs) bands (ev): -18.6098 -18.6098 -5.3816 -5.3816 -3.4652 -3.4652 -3.4137 -3.4137 -0.7158 -0.7158 -0.2391 -0.2391 -0.0529 -0.0529 -0.0338 -0.0338 0.3818 0.3818 0.5461 0.5461 0.6376 0.6376 0.6870 0.6870 0.8676 0.8676 0.8918 0.8918 1.1438 1.1438 2.6689 2.6689 4.9085 4.9085 5.0519 5.0519 6.4258 6.4258 7.3903 7.3903 7.5557 7.5557 10.0138 10.0138 11.2578 11.2578 11.5675 11.5675 13.6939 13.6939 k = 0.0000 0.0000 0.8959 ( 3346 PWs) bands (ev): -18.6096 -18.6096 -5.3820 -5.3820 -3.4648 -3.4648 -3.4140 -3.4140 -0.7225 -0.7225 -0.2395 -0.2395 -0.0525 -0.0525 -0.0384 -0.0384 0.3867 0.3867 0.5458 0.5458 0.6387 0.6387 0.6857 0.6857 0.8707 0.8707 0.8940 0.8940 1.1520 1.1520 2.6651 2.6651 4.9699 4.9699 5.0395 5.0395 6.3403 6.3403 7.3831 7.3831 7.5492 7.5492 9.9759 9.9759 11.3225 11.3225 11.5573 11.5573 13.6969 13.6969 k = 0.0000 0.0000 0.9167 ( 3330 PWs) bands (ev): -18.6094 -18.6094 -5.3824 -5.3824 -3.4645 -3.4645 -3.4142 -3.4142 -0.7281 -0.7281 -0.2397 -0.2397 -0.0521 -0.0521 -0.0423 -0.0423 0.3907 0.3907 0.5455 0.5455 0.6398 0.6398 0.6847 0.6847 0.8733 0.8733 0.8959 0.8959 1.1587 1.1587 2.6620 2.6620 5.0184 5.0184 5.0401 5.0401 6.2609 6.2609 7.3773 7.3773 7.5439 7.5439 9.9447 9.9447 11.3829 11.3829 11.5490 11.5490 13.6987 13.6987 k = 0.0000 0.0000 0.9375 ( 3332 PWs) bands (ev): -18.6092 -18.6092 -5.3827 -5.3827 -3.4642 -3.4642 -3.4143 -3.4143 -0.7326 -0.7326 -0.2400 -0.2400 -0.0518 -0.0518 -0.0455 -0.0455 0.3938 0.3938 0.5453 0.5453 0.6407 0.6407 0.6838 0.6838 0.8754 0.8754 0.8973 0.8973 1.1638 1.1638 2.6596 2.6596 5.0169 5.0169 5.0874 5.0874 6.1910 6.1910 7.3728 7.3728 7.5398 7.5398 9.9204 9.9204 11.4355 11.4355 11.5423 11.5423 13.6997 13.6997 k = 0.0000 0.0000 0.9584 ( 3336 PWs) bands (ev): -18.6091 -18.6091 -5.3829 -5.3829 -3.4640 -3.4640 -3.4144 -3.4144 -0.7358 -0.7358 -0.2402 -0.2402 -0.0514 -0.0514 -0.0478 -0.0478 0.3961 0.3961 0.5451 0.5451 0.6414 0.6414 0.6831 0.6831 0.8770 0.8770 0.8983 0.8983 1.1675 1.1675 2.6578 2.6578 5.0116 5.0116 5.1312 5.1312 6.1352 6.1352 7.3695 7.3695 7.5368 7.5368 9.9029 9.9029 11.4769 11.4769 11.5372 11.5372 13.7002 13.7002 k = 0.0000 0.0000 0.9792 ( 3344 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4639 -3.4639 -3.4144 -3.4144 -0.7378 -0.7378 -0.2403 -0.2403 -0.0511 -0.0511 -0.0495 -0.0495 0.3974 0.3974 0.5450 0.5450 0.6418 0.6418 0.6827 0.6827 0.8779 0.8779 0.8989 0.8989 1.1697 1.1697 2.6568 2.6568 5.0082 5.0082 5.1607 5.1607 6.0987 6.0987 7.3676 7.3676 7.5350 7.5350 9.8924 9.8924 11.5042 11.5042 11.5332 11.5332 13.7004 13.7004 k = 0.0000 0.0000 1.0000 ( 3320 PWs) bands (ev): -18.6091 -18.6091 -5.3831 -5.3831 -3.4638 -3.4638 -3.4144 -3.4144 -0.7384 -0.7384 -0.2403 -0.2403 -0.0505 -0.0505 -0.0504 -0.0504 0.3979 0.3979 0.5450 0.5450 0.6420 0.6420 0.6826 0.6826 0.8783 0.8783 0.8991 0.8991 1.1704 1.1704 2.6564 2.6564 5.0070 5.0070 5.1711 5.1711 6.0859 6.0859 7.3670 7.3670 7.5344 7.5344 9.8889 9.8889 11.5146 11.5146 11.5308 11.5308 13.7005 13.7005 k = 0.0000 0.0000 1.0000 ( 3320 PWs) bands (ev): -18.6091 -18.6091 -5.3831 -5.3831 -3.4638 -3.4638 -3.4144 -3.4144 -0.7384 -0.7384 -0.2403 -0.2403 -0.0505 -0.0505 -0.0504 -0.0504 0.3979 0.3979 0.5450 0.5450 0.6420 0.6420 0.6826 0.6826 0.8783 0.8783 0.8991 0.8991 1.1704 1.1704 2.6564 2.6564 5.0070 5.0070 5.1711 5.1711 6.0859 6.0859 7.3670 7.3670 7.5344 7.5344 9.8889 9.8889 11.5146 11.5146 11.5308 11.5308 13.7005 13.7005 k =-0.0104 0.0180 1.0000 ( 3344 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4637 -3.4637 -3.4146 -3.4146 -0.7380 -0.7380 -0.2404 -0.2404 -0.0511 -0.0511 -0.0495 -0.0495 0.3974 0.3974 0.5452 0.5452 0.6419 0.6419 0.6826 0.6826 0.8781 0.8781 0.8989 0.8989 1.1712 1.1712 2.6513 2.6513 5.0142 5.0142 5.1721 5.1721 6.0866 6.0866 7.3641 7.3641 7.5363 7.5363 9.8882 9.8882 11.5137 11.5137 11.5331 11.5331 13.7047 13.7047 k =-0.0208 0.0361 1.0000 ( 3352 PWs) bands (ev): -18.6092 -18.6092 -5.3829 -5.3829 -3.4635 -3.4635 -3.4149 -3.4149 -0.7365 -0.7365 -0.2405 -0.2405 -0.0515 -0.0515 -0.0482 -0.0482 0.3959 0.3959 0.5457 0.5457 0.6416 0.6416 0.6828 0.6828 0.8778 0.8778 0.8980 0.8980 1.1737 1.1737 2.6362 2.6362 5.0358 5.0358 5.1748 5.1748 6.0887 6.0887 7.3557 7.3557 7.5419 7.5419 9.8862 9.8862 11.5115 11.5115 11.5391 11.5391 13.7170 13.7170 k =-0.0312 0.0541 1.0000 ( 3342 PWs) bands (ev): -18.6092 -18.6092 -5.3827 -5.3827 -3.4630 -3.4630 -3.4155 -3.4155 -0.7341 -0.7341 -0.2407 -0.2407 -0.0518 -0.0518 -0.0463 -0.0463 0.3934 0.3934 0.5466 0.5466 0.6412 0.6412 0.6830 0.6830 0.8772 0.8772 0.8967 0.8967 1.1777 1.1777 2.6117 2.6117 5.0709 5.0709 5.1794 5.1794 6.0921 6.0921 7.3421 7.3421 7.5512 7.5512 9.8831 9.8831 11.5083 11.5083 11.5478 11.5478 13.7348 13.7348 k =-0.0417 0.0722 1.0000 ( 3338 PWs) bands (ev): -18.6094 -18.6094 -5.3825 -5.3825 -3.4624 -3.4624 -3.4162 -3.4162 -0.7308 -0.7308 -0.2410 -0.2410 -0.0520 -0.0520 -0.0440 -0.0440 0.3900 0.3900 0.5478 0.5478 0.6406 0.6406 0.6834 0.6834 0.8765 0.8765 0.8949 0.8949 1.1831 1.1831 2.5787 2.5787 5.1189 5.1189 5.1859 5.1859 6.0965 6.0965 7.3242 7.3242 7.5641 7.5641 9.8790 9.8790 11.5043 11.5043 11.5576 11.5576 13.7493 13.7493 k =-0.0521 0.0902 1.0000 ( 3340 PWs) bands (ev): -18.6095 -18.6095 -5.3821 -5.3821 -3.4616 -3.4616 -3.4171 -3.4171 -0.7266 -0.7266 -0.2413 -0.2413 -0.0522 -0.0522 -0.0412 -0.0412 0.3859 0.3859 0.5492 0.5492 0.6399 0.6399 0.6838 0.6838 0.8755 0.8755 0.8926 0.8926 1.1900 1.1900 2.5382 2.5382 5.1784 5.1784 5.1942 5.1942 6.1016 6.1016 7.3029 7.3029 7.5808 7.5808 9.8741 9.8741 11.4995 11.4995 11.5669 11.5669 13.7423 13.7423 k =-0.0625 0.1083 1.0000 ( 3338 PWs) bands (ev): -18.6098 -18.6098 -5.3817 -5.3817 -3.4607 -3.4607 -3.4182 -3.4182 -0.7218 -0.7218 -0.2416 -0.2416 -0.0523 -0.0523 -0.0379 -0.0379 0.3810 0.3810 0.5508 0.5508 0.6391 0.6391 0.6842 0.6842 0.8743 0.8743 0.8898 0.8898 1.1981 1.1981 2.4915 2.4915 5.2044 5.2044 5.2484 5.2484 6.1071 6.1071 7.2793 7.2793 7.6010 7.6010 9.8687 9.8687 11.4940 11.4940 11.5736 11.5736 13.7171 13.7171 k =-0.0729 0.1263 1.0000 ( 3334 PWs) bands (ev): -18.6100 -18.6100 -5.3812 -5.3812 -3.4596 -3.4596 -3.4194 -3.4194 -0.7163 -0.7163 -0.2419 -0.2419 -0.0525 -0.0525 -0.0342 -0.0342 0.3755 0.3755 0.5527 0.5527 0.6382 0.6382 0.6848 0.6848 0.8730 0.8730 0.8868 0.8868 1.2073 1.2073 2.4395 2.4395 5.2165 5.2165 5.3275 5.3275 6.1124 6.1124 7.2550 7.2550 7.6249 7.6249 9.8632 9.8632 11.4879 11.4879 11.5755 11.5755 13.6891 13.6891 k =-0.0833 0.1443 1.0000 ( 3330 PWs) bands (ev): -18.6103 -18.6103 -5.3807 -5.3807 -3.4583 -3.4583 -3.4206 -3.4206 -0.7103 -0.7103 -0.2421 -0.2421 -0.0527 -0.0527 -0.0302 -0.0302 0.3696 0.3696 0.5546 0.5546 0.6374 0.6374 0.6854 0.6854 0.8715 0.8715 0.8834 0.8834 1.2174 1.2174 2.3836 2.3836 5.2305 5.2305 5.4146 5.4146 6.1170 6.1170 7.2313 7.2313 7.6523 7.6523 9.8580 9.8580 11.4813 11.4813 11.5707 11.5707 13.6636 13.6636 k =-0.0833 0.1443 1.0000 ( 3330 PWs) bands (ev): -18.6103 -18.6103 -5.3807 -5.3807 -3.4583 -3.4583 -3.4206 -3.4206 -0.7103 -0.7103 -0.2421 -0.2421 -0.0527 -0.0527 -0.0302 -0.0302 0.3696 0.3696 0.5546 0.5546 0.6374 0.6374 0.6854 0.6854 0.8715 0.8715 0.8834 0.8834 1.2174 1.2174 2.3836 2.3836 5.2305 5.2305 5.4146 5.4146 6.1170 6.1170 7.2313 7.2313 7.6523 7.6523 9.8580 9.8580 11.4813 11.4813 11.5707 11.5707 13.6636 13.6636 k =-0.0905 0.1568 0.9857 ( 3340 PWs) bands (ev): -18.6105 -18.6105 -5.3802 -5.3802 -3.4577 -3.4577 -3.4212 -3.4212 -0.7057 -0.7057 -0.2422 -0.2422 -0.0527 -0.0527 -0.0273 -0.0273 0.3651 0.3651 0.5559 0.5559 0.6367 0.6367 0.6859 0.6859 0.8701 0.8701 0.8809 0.8809 1.2245 1.2245 2.3434 2.3434 5.2356 5.2356 5.4791 5.4791 6.1263 6.1263 7.2162 7.2162 7.6738 7.6738 9.8564 9.8564 11.4722 11.4722 11.5631 11.5631 13.6457 13.6457 k =-0.0977 0.1692 0.9713 ( 3346 PWs) bands (ev): -18.6107 -18.6107 -5.3797 -5.3797 -3.4578 -3.4578 -3.4210 -3.4210 -0.7003 -0.7003 -0.2422 -0.2422 -0.0523 -0.0523 -0.0242 -0.0242 0.3602 0.3602 0.5569 0.5569 0.6361 0.6361 0.6865 0.6865 0.8682 0.8682 0.8783 0.8783 1.2313 1.2313 2.3027 2.3027 5.2303 5.2303 5.5468 5.5468 6.1483 6.1483 7.2030 7.2030 7.6978 7.6978 9.8585 9.8585 11.4544 11.4544 11.5521 11.5521 13.6230 13.6230 k =-0.1049 0.1817 0.9569 ( 3339 PWs) bands (ev): -18.6110 -18.6110 -5.3791 -5.3791 -3.4589 -3.4589 -3.4197 -3.4197 -0.6942 -0.6942 -0.2421 -0.2421 -0.0516 -0.0516 -0.0211 -0.0211 0.3551 0.3551 0.5577 0.5577 0.6355 0.6355 0.6873 0.6873 0.8655 0.8655 0.8758 0.8758 1.2377 1.2377 2.2619 2.2619 5.2154 5.2154 5.6172 5.6172 6.1821 6.1821 7.1918 7.1918 7.7246 7.7246 9.8645 9.8645 11.4281 11.4281 11.5376 11.5376 13.5906 13.5906 k =-0.1121 0.1941 0.9425 ( 3334 PWs) bands (ev): -18.6113 -18.6113 -5.3785 -5.3785 -3.4611 -3.4611 -3.4173 -3.4173 -0.6875 -0.6875 -0.2419 -0.2419 -0.0504 -0.0504 -0.0179 -0.0179 0.3498 0.3498 0.5581 0.5581 0.6350 0.6350 0.6882 0.6882 0.8622 0.8622 0.8732 0.8732 1.2439 1.2439 2.2212 2.2212 5.1922 5.1922 5.6897 5.6897 6.2262 6.2262 7.1832 7.1832 7.7544 7.7544 9.8745 9.8745 11.3940 11.3940 11.5197 11.5197 13.5434 13.5434 k =-0.1192 0.2066 0.9282 ( 3333 PWs) bands (ev): -18.6116 -18.6116 -5.3779 -5.3779 -3.4642 -3.4642 -3.4139 -3.4139 -0.6803 -0.6803 -0.2414 -0.2414 -0.0489 -0.0489 -0.0146 -0.0146 0.3443 0.3443 0.5579 0.5579 0.6348 0.6348 0.6893 0.6893 0.8581 0.8581 0.8707 0.8707 1.2496 1.2496 2.1809 2.1809 5.1624 5.1624 5.7636 5.7636 6.2785 6.2785 7.1773 7.1773 7.7875 7.7875 9.8885 9.8885 11.3532 11.3532 11.4983 11.4983 13.4806 13.4806 k =-0.1264 0.2190 0.9138 ( 3331 PWs) bands (ev): -18.6120 -18.6120 -5.3773 -5.3773 -3.4680 -3.4680 -3.4096 -3.4096 -0.6727 -0.6727 -0.2409 -0.2409 -0.0471 -0.0471 -0.0113 -0.0113 0.3387 0.3387 0.5573 0.5573 0.6348 0.6348 0.6904 0.6904 0.8536 0.8536 0.8681 0.8681 1.2550 1.2550 2.1413 2.1413 5.1276 5.1276 5.8382 5.8382 6.3374 6.3374 7.1746 7.1746 7.8242 7.8242 9.9066 9.9066 11.3069 11.3069 11.4732 11.4732 13.4066 13.4066 k =-0.1336 0.2314 0.8994 ( 3331 PWs) bands (ev): -18.6124 -18.6124 -5.3766 -5.3766 -3.4724 -3.4724 -3.4047 -3.4047 -0.6647 -0.6647 -0.2402 -0.2402 -0.0449 -0.0449 -0.0080 -0.0080 0.3331 0.3331 0.5561 0.5561 0.6350 0.6350 0.6916 0.6916 0.8485 0.8485 0.8654 0.8654 1.2600 1.2600 2.1025 2.1025 5.0891 5.0891 5.9129 5.9129 6.4011 6.4011 7.1751 7.1751 7.8649 7.8649 9.9288 9.9288 11.2564 11.2564 11.4446 11.4446 13.3261 13.3261 k =-0.1408 0.2439 0.8851 ( 3333 PWs) bands (ev): -18.6127 -18.6127 -5.3759 -5.3759 -3.4772 -3.4772 -3.3993 -3.3993 -0.6564 -0.6564 -0.2393 -0.2393 -0.0424 -0.0424 -0.0046 -0.0046 0.3276 0.3276 0.5543 0.5543 0.6357 0.6357 0.6929 0.6929 0.8430 0.8430 0.8626 0.8626 1.2646 1.2646 2.0648 2.0648 5.0480 5.0480 5.9871 5.9871 6.4681 6.4681 7.1793 7.1793 7.9099 7.9099 9.9553 9.9553 11.2029 11.2029 11.4126 11.4126 13.2425 13.2425 k =-0.1480 0.2563 0.8707 ( 3329 PWs) bands (ev): -18.6131 -18.6131 -5.3752 -5.3752 -3.4824 -3.4824 -3.3934 -3.3934 -0.6479 -0.6479 -0.2382 -0.2382 -0.0395 -0.0395 -0.0013 -0.0013 0.3221 0.3221 0.5519 0.5519 0.6366 0.6366 0.6942 0.6942 0.8373 0.8373 0.8595 0.8595 1.2689 1.2689 2.0284 2.0284 5.0052 5.0052 6.0599 6.0599 6.5373 6.5373 7.1872 7.1872 7.9598 7.9598 9.9859 9.9859 11.1476 11.1476 11.3773 11.3773 13.1578 13.1578 k =-0.1552 0.2688 0.8563 ( 3335 PWs) bands (ev): -18.6135 -18.6135 -5.3746 -5.3746 -3.4877 -3.4877 -3.3872 -3.3872 -0.6393 -0.6393 -0.2371 -0.2371 -0.0363 -0.0363 0.0020 0.0020 0.3167 0.3167 0.5488 0.5488 0.6380 0.6380 0.6956 0.6956 0.8312 0.8312 0.8563 0.8563 1.2727 1.2727 1.9933 1.9933 4.9615 4.9615 6.1308 6.1308 6.6073 6.6073 7.1991 7.1991 8.0148 8.0148 10.0208 10.0208 11.0916 11.0916 11.3391 11.3391 13.0736 13.0736 k =-0.1624 0.2812 0.8420 ( 3342 PWs) bands (ev): -18.6139 -18.6139 -5.3739 -5.3739 -3.4932 -3.4932 -3.3808 -3.3808 -0.6306 -0.6306 -0.2358 -0.2358 -0.0329 -0.0329 0.0053 0.0053 0.3115 0.3115 0.5453 0.5453 0.6396 0.6396 0.6971 0.6971 0.8249 0.8249 0.8529 0.8529 1.2762 1.2762 1.9598 1.9598 4.9174 4.9174 6.1992 6.1992 6.6773 6.6773 7.2151 7.2151 8.0755 8.0755 10.0598 10.0598 11.0356 11.0356 11.2982 11.2982 12.9909 12.9909 k =-0.1695 0.2937 0.8276 ( 3344 PWs) bands (ev): -18.6143 -18.6143 -5.3733 -5.3733 -3.4987 -3.4987 -3.3742 -3.3742 -0.6221 -0.6221 -0.2344 -0.2344 -0.0291 -0.0291 0.0086 0.0086 0.3065 0.3065 0.5412 0.5412 0.6415 0.6415 0.6986 0.6986 0.8185 0.8185 0.8493 0.8493 1.2793 1.2793 1.9278 1.9278 4.8736 4.8736 6.2644 6.2644 6.7462 6.7462 7.2353 7.2353 8.1423 8.1423 10.1028 10.1028 10.9805 10.9805 11.2552 11.2552 12.9105 12.9105 k =-0.1767 0.3061 0.8132 ( 3348 PWs) bands (ev): -18.6148 -18.6148 -5.3727 -5.3727 -3.5041 -3.5041 -3.3675 -3.3675 -0.6136 -0.6136 -0.2330 -0.2330 -0.0251 -0.0251 0.0119 0.0119 0.3017 0.3017 0.5367 0.5367 0.6437 0.6437 0.7002 0.7002 0.8120 0.8120 0.8456 0.8456 1.2821 1.2821 1.8975 1.8975 4.8303 4.8303 6.3260 6.3260 6.8132 6.8132 7.2597 7.2597 8.2153 8.2153 10.1498 10.1498 10.9270 10.9270 11.2104 11.2104 12.8331 12.8331 k =-0.1839 0.3185 0.7989 ( 3348 PWs) bands (ev): -18.6152 -18.6152 -5.3722 -5.3722 -3.5096 -3.5096 -3.3608 -3.3608 -0.6053 -0.6053 -0.2315 -0.2315 -0.0208 -0.0208 0.0151 0.0151 0.2970 0.2970 0.5318 0.5318 0.6461 0.6461 0.7018 0.7018 0.8054 0.8054 0.8417 0.8417 1.2845 1.2845 1.8690 1.8690 4.7880 4.7880 6.3836 6.3836 6.8777 6.8777 7.2879 7.2879 8.2949 8.2949 10.2006 10.2006 10.8757 10.8757 11.1644 11.1644 12.7590 12.7590 k =-0.1911 0.3310 0.7845 ( 3340 PWs) bands (ev): -18.6156 -18.6156 -5.3716 -5.3716 -3.5149 -3.5149 -3.3541 -3.3541 -0.5973 -0.5973 -0.2300 -0.2300 -0.0162 -0.0162 0.0182 0.0182 0.2926 0.2926 0.5266 0.5266 0.6486 0.6486 0.7034 0.7034 0.7989 0.7989 0.8376 0.8376 1.2866 1.2866 1.8422 1.8422 4.7469 4.7469 6.4368 6.4368 6.9390 6.9390 7.3196 7.3196 8.3812 8.3812 10.2550 10.2550 10.8270 10.8270 11.1178 11.1178 12.6883 12.6883 k =-0.1983 0.3434 0.7701 ( 3340 PWs) bands (ev): -18.6159 -18.6159 -5.3711 -5.3711 -3.5200 -3.5200 -3.3476 -3.3476 -0.5896 -0.5896 -0.2286 -0.2286 -0.0115 -0.0115 0.0213 0.0213 0.2885 0.2885 0.5212 0.5212 0.6513 0.6513 0.7051 0.7051 0.7925 0.7925 0.8335 0.8335 1.2884 1.2884 1.8173 1.8173 4.7074 4.7074 6.4856 6.4856 6.9971 6.9971 7.3542 7.3542 8.4742 8.4742 10.3127 10.3127 10.7815 10.7815 11.0711 11.0711 12.6195 12.6195 k =-0.2055 0.3559 0.7558 ( 3336 PWs) bands (ev): -18.6163 -18.6163 -5.3707 -5.3707 -3.5249 -3.5249 -3.3412 -3.3412 -0.5823 -0.5823 -0.2272 -0.2272 -0.0066 -0.0066 0.0243 0.0243 0.2845 0.2845 0.5155 0.5155 0.6541 0.6541 0.7067 0.7067 0.7862 0.7862 0.8292 0.8292 1.2900 1.2900 1.7943 1.7943 4.6698 4.6698 6.5298 6.5298 7.0518 7.0518 7.3905 7.3905 8.5738 8.5738 10.3733 10.3733 10.7395 10.7395 11.0250 11.0250 12.5237 12.5237 k =-0.2126 0.3683 0.7414 ( 3336 PWs) bands (ev): -18.6167 -18.6167 -5.3703 -5.3703 -3.5296 -3.5296 -3.3351 -3.3351 -0.5754 -0.5754 -0.2258 -0.2258 -0.0017 -0.0017 0.0273 0.0273 0.2809 0.2809 0.5099 0.5099 0.6569 0.6569 0.7083 0.7083 0.7803 0.7803 0.8249 0.8249 1.2913 1.2913 1.7731 1.7731 4.6343 4.6343 6.5695 6.5695 7.1034 7.1034 7.4274 7.4274 8.6796 8.6796 10.4362 10.4362 10.7013 10.7013 10.9802 10.9802 12.3588 12.3588 k =-0.2198 0.3808 0.7270 ( 3338 PWs) bands (ev): -18.6170 -18.6170 -5.3699 -5.3699 -3.5340 -3.5340 -3.3292 -3.3292 -0.5690 -0.5690 -0.2246 -0.2246 0.0033 0.0033 0.0301 0.0301 0.2774 0.2774 0.5042 0.5042 0.6597 0.6597 0.7099 0.7099 0.7747 0.7747 0.8206 0.8206 1.2923 1.2923 1.7538 1.7538 4.6010 4.6010 6.6047 6.6047 7.1522 7.1522 7.4636 7.4636 8.7914 8.7914 10.5006 10.5006 10.6670 10.6670 10.9376 10.9376 12.1862 12.1862 k =-0.2270 0.3932 0.7127 ( 3332 PWs) bands (ev): -18.6173 -18.6173 -5.3695 -5.3695 -3.5381 -3.5381 -3.3237 -3.3237 -0.5631 -0.5631 -0.2235 -0.2235 0.0083 0.0083 0.0329 0.0329 0.2743 0.2743 0.4986 0.4986 0.6625 0.6625 0.7113 0.7113 0.7697 0.7697 0.8163 0.8163 1.2932 1.2932 1.7364 1.7364 4.5703 4.5703 6.6357 6.6357 7.1983 7.1983 7.4977 7.4977 8.9087 8.9087 10.5649 10.5649 10.6368 10.6368 10.8980 10.8980 12.0157 12.0157 k =-0.2342 0.4056 0.6983 ( 3332 PWs) bands (ev): -18.6176 -18.6176 -5.3692 -5.3692 -3.5418 -3.5418 -3.3186 -3.3186 -0.5578 -0.5578 -0.2226 -0.2226 0.0131 0.0131 0.0355 0.0355 0.2713 0.2713 0.4932 0.4932 0.6653 0.6653 0.7126 0.7126 0.7652 0.7652 0.8120 0.8120 1.2939 1.2939 1.7208 1.7208 4.5423 4.5423 6.6627 6.6627 7.2421 7.2421 7.5286 7.5286 9.0308 9.0308 10.6090 10.6090 10.6286 10.6286 10.8628 10.8628 11.8502 11.8502 k =-0.2414 0.4181 0.6839 ( 3342 PWs) bands (ev): -18.6178 -18.6178 -5.3690 -5.3690 -3.5451 -3.5451 -3.3140 -3.3140 -0.5530 -0.5530 -0.2217 -0.2217 0.0176 0.0176 0.0380 0.0380 0.2687 0.2687 0.4881 0.4881 0.6679 0.6679 0.7135 0.7135 0.7614 0.7614 0.8079 0.8079 1.2945 1.2945 1.7072 1.7072 4.5171 4.5171 6.6858 6.6858 7.2835 7.2835 7.5554 7.5554 9.1569 9.1569 10.5877 10.5877 10.6822 10.6822 10.8346 10.8346 11.6932 11.6932 k =-0.2486 0.4305 0.6696 ( 3342 PWs) bands (ev): -18.6181 -18.6181 -5.3688 -5.3688 -3.5481 -3.5481 -3.3099 -3.3099 -0.5488 -0.5488 -0.2210 -0.2210 0.0217 0.0217 0.0404 0.0404 0.2664 0.2664 0.4834 0.4834 0.6703 0.6703 0.7142 0.7142 0.7584 0.7584 0.8039 0.8039 1.2949 1.2949 1.6954 1.6954 4.4950 4.4950 6.7053 6.7053 7.3222 7.3222 7.5775 7.5775 9.2860 9.2860 10.5692 10.5692 10.7184 10.7184 10.8191 10.8191 11.5507 11.5507 k =-0.2557 0.4430 0.6552 ( 3336 PWs) bands (ev): -18.6183 -18.6183 -5.3686 -5.3686 -3.5506 -3.5506 -3.3064 -3.3064 -0.5452 -0.5452 -0.2205 -0.2205 0.0253 0.0253 0.0425 0.0425 0.2644 0.2644 0.4792 0.4792 0.6725 0.6725 0.7145 0.7145 0.7563 0.7563 0.8002 0.8002 1.2953 1.2953 1.6854 1.6854 4.4761 4.4761 6.7214 6.7214 7.3579 7.3579 7.5944 7.5944 9.4167 9.4167 10.5540 10.5540 10.7248 10.7248 10.8175 10.8175 11.4333 11.4333 k =-0.2629 0.4554 0.6408 ( 3342 PWs) bands (ev): -18.6184 -18.6184 -5.3684 -5.3684 -3.5527 -3.5527 -3.3034 -3.3034 -0.5422 -0.5422 -0.2200 -0.2200 0.0283 0.0283 0.0444 0.0444 0.2627 0.2627 0.4756 0.4756 0.6745 0.6745 0.7144 0.7144 0.7550 0.7550 0.7968 0.7968 1.2955 1.2955 1.6773 1.6773 4.4605 4.4605 6.7343 6.7343 7.3899 7.3899 7.6063 7.6063 9.5466 9.5466 10.5420 10.5420 10.7124 10.7124 10.8044 10.8044 11.3566 11.3566 k =-0.2701 0.4679 0.6264 ( 3338 PWs) bands (ev): -18.6185 -18.6185 -5.3683 -5.3683 -3.5543 -3.5543 -3.3011 -3.3011 -0.5399 -0.5399 -0.2197 -0.2197 0.0307 0.0307 0.0460 0.0460 0.2613 0.2613 0.4727 0.4727 0.6761 0.6761 0.7141 0.7141 0.7544 0.7544 0.7939 0.7939 1.2957 1.2957 1.6709 1.6709 4.4482 4.4482 6.7441 6.7441 7.4172 7.4172 7.6137 7.6137 9.6716 9.6716 10.5327 10.5327 10.6898 10.6898 10.7638 10.7638 11.3288 11.3288 k =-0.2773 0.4803 0.6121 ( 3335 PWs) bands (ev): -18.6186 -18.6186 -5.3682 -5.3682 -3.5555 -3.5555 -3.2994 -3.2994 -0.5383 -0.5383 -0.2194 -0.2194 0.0324 0.0324 0.0473 0.0473 0.2604 0.2604 0.4706 0.4706 0.6774 0.6774 0.7137 0.7137 0.7542 0.7542 0.7917 0.7917 1.2958 1.2958 1.6664 1.6664 4.4394 4.4394 6.7511 6.7511 7.4385 7.4385 7.6174 7.6174 9.7842 9.7842 10.5256 10.5256 10.6442 10.6442 10.7250 10.7250 11.3362 11.3362 k =-0.2845 0.4927 0.5977 ( 3337 PWs) bands (ev): -18.6187 -18.6187 -5.3682 -5.3682 -3.5562 -3.5562 -3.2984 -3.2984 -0.5373 -0.5373 -0.2193 -0.2193 0.0334 0.0334 0.0481 0.0481 0.2598 0.2598 0.4693 0.4693 0.6781 0.6781 0.7134 0.7134 0.7543 0.7543 0.7902 0.7902 1.2959 1.2959 1.6637 1.6637 4.4340 4.4340 6.7552 6.7552 7.4521 7.4521 7.6188 7.6188 9.8692 9.8692 10.5195 10.5195 10.5869 10.5869 10.7093 10.7093 11.3542 11.3542 k =-0.2917 0.5052 0.5833 ( 3339 PWs) bands (ev): -18.6187 -18.6187 -5.3682 -5.3682 -3.5565 -3.5565 -3.2980 -3.2980 -0.5369 -0.5369 -0.2193 -0.2193 0.0338 0.0338 0.0483 0.0483 0.2596 0.2596 0.4689 0.4689 0.6784 0.6784 0.7133 0.7133 0.7543 0.7543 0.7897 0.7897 1.2959 1.2959 1.6629 1.6629 4.4323 4.4323 6.7566 6.7566 7.4568 7.4568 7.6192 7.6192 9.9025 9.9025 10.5154 10.5154 10.5628 10.5628 10.7053 10.7053 11.3629 11.3629 k =-0.2917 0.5052 0.5833 ( 3339 PWs) bands (ev): -18.6187 -18.6187 -5.3682 -5.3682 -3.5565 -3.5565 -3.2980 -3.2980 -0.5369 -0.5369 -0.2193 -0.2193 0.0338 0.0338 0.0483 0.0483 0.2596 0.2596 0.4689 0.4689 0.6784 0.6784 0.7133 0.7133 0.7543 0.7543 0.7897 0.7897 1.2959 1.2959 1.6629 1.6629 4.4323 4.4323 6.7566 6.7566 7.4568 7.4568 7.6192 7.6192 9.9025 9.9025 10.5154 10.5154 10.5628 10.5628 10.7053 10.7053 11.3629 11.3629 k =-0.2844 0.4926 0.5688 ( 3337 PWs) bands (ev): -18.6185 -18.6185 -5.3693 -5.3693 -3.5602 -3.5602 -3.2969 -3.2969 -0.5261 -0.5261 -0.2230 -0.2230 0.0383 0.0383 0.0494 0.0494 0.2688 0.2688 0.4555 0.4555 0.6849 0.6849 0.7174 0.7174 0.7504 0.7504 0.7786 0.7786 1.2819 1.2819 1.7122 1.7122 4.3943 4.3943 6.6882 6.6882 7.4030 7.4030 7.6333 7.6333 9.8206 9.8206 10.5567 10.5567 10.5985 10.5985 10.7678 10.7678 11.3860 11.3860 k =-0.2771 0.4799 0.5542 ( 3341 PWs) bands (ev): -18.6184 -18.6184 -5.3702 -5.3702 -3.5632 -3.5632 -3.2959 -3.2959 -0.5162 -0.5162 -0.2268 -0.2268 0.0422 0.0422 0.0503 0.0503 0.2768 0.2768 0.4432 0.4432 0.6920 0.6920 0.7217 0.7217 0.7466 0.7466 0.7680 0.7680 1.2635 1.2635 1.7630 1.7630 4.3636 4.3636 6.6229 6.6229 7.3501 7.3501 7.6497 7.6497 9.7356 9.7356 10.5672 10.5672 10.6560 10.6560 10.8391 10.8391 11.4197 11.4197 k =-0.2698 0.4673 0.5396 ( 3337 PWs) bands (ev): -18.6182 -18.6182 -5.3709 -5.3709 -3.5655 -3.5655 -3.2950 -3.2950 -0.5073 -0.5073 -0.2307 -0.2307 0.0453 0.0453 0.0513 0.0513 0.2829 0.2829 0.4329 0.4329 0.6993 0.6993 0.7261 0.7261 0.7429 0.7429 0.7579 0.7579 1.2413 1.2413 1.8152 1.8152 4.3399 4.3399 6.5609 6.5609 7.2992 7.2992 7.6680 7.6680 9.6484 9.6484 10.5707 10.5707 10.7136 10.7136 10.9168 10.9168 11.4632 11.4632 k =-0.2625 0.4547 0.5250 ( 3337 PWs) bands (ev): -18.6182 -18.6182 -5.3713 -5.3713 -3.5671 -3.5671 -3.2942 -3.2942 -0.4995 -0.4995 -0.2349 -0.2349 0.0472 0.0472 0.0528 0.0528 0.2860 0.2860 0.4254 0.4254 0.7066 0.7066 0.7303 0.7303 0.7396 0.7396 0.7485 0.7485 1.2155 1.2155 1.8684 1.8684 4.3226 4.3226 6.5025 6.5025 7.2510 7.2510 7.6882 7.6882 9.5597 9.5597 10.5713 10.5713 10.7698 10.7698 10.9983 10.9983 11.5151 11.5151 k =-0.2552 0.4420 0.5104 ( 3335 PWs) bands (ev): -18.6181 -18.6181 -5.3714 -5.3714 -3.5679 -3.5679 -3.2935 -3.2935 -0.4929 -0.4929 -0.2392 -0.2392 0.0479 0.0479 0.0547 0.0547 0.2850 0.2850 0.4218 0.4218 0.7134 0.7134 0.7328 0.7328 0.7379 0.7379 0.7409 0.7409 1.1867 1.1867 1.9225 1.9225 4.3113 4.3113 6.4478 6.4478 7.2063 7.2063 7.7103 7.7103 9.4701 9.4701 10.5706 10.5706 10.8246 10.8246 11.0817 11.0817 11.5745 11.5745 k =-0.2479 0.4294 0.4958 ( 3337 PWs) bands (ev): -18.6181 -18.6181 -5.3713 -5.3713 -3.5680 -3.5680 -3.2930 -3.2930 -0.4875 -0.4875 -0.2437 -0.2437 0.0476 0.0476 0.0568 0.0568 0.2797 0.2797 0.4224 0.4224 0.7176 0.7176 0.7305 0.7305 0.7344 0.7344 0.7436 0.7436 1.1555 1.1555 1.9773 1.9773 4.3052 4.3052 6.3971 6.3971 7.1656 7.1656 7.7342 7.7342 9.3800 9.3800 10.5696 10.5696 10.8779 10.8779 11.1655 11.1655 11.6402 11.6402 k =-0.2406 0.4168 0.4813 ( 3333 PWs) bands (ev): -18.6182 -18.6182 -5.3709 -5.3709 -3.5673 -3.5673 -3.2926 -3.2926 -0.4834 -0.4834 -0.2484 -0.2484 0.0467 0.0467 0.0588 0.0588 0.2704 0.2704 0.4266 0.4266 0.7158 0.7158 0.7262 0.7262 0.7360 0.7360 0.7501 0.7501 1.1225 1.1225 2.0326 2.0326 4.3037 4.3037 6.3506 6.3506 7.1295 7.1295 7.7601 7.7601 9.2899 9.2899 10.5688 10.5688 10.9291 10.9291 11.2486 11.2486 11.7114 11.7114 k =-0.2333 0.4042 0.4667 ( 3341 PWs) bands (ev): -18.6183 -18.6183 -5.3702 -5.3702 -3.5657 -3.5657 -3.2924 -3.2924 -0.4808 -0.4808 -0.2533 -0.2533 0.0452 0.0452 0.0604 0.0604 0.2581 0.2581 0.4334 0.4334 0.7101 0.7101 0.7224 0.7224 0.7406 0.7406 0.7582 0.7582 1.0884 1.0884 2.0882 2.0882 4.3061 4.3061 6.3086 6.3086 7.0984 7.0984 7.7879 7.7879 9.2001 9.2001 10.5691 10.5691 10.9772 10.9772 11.3303 11.3303 11.7871 11.7871 k =-0.2260 0.3915 0.4521 ( 3333 PWs) bands (ev): -18.6184 -18.6184 -5.3693 -5.3693 -3.5634 -3.5634 -3.2924 -3.2924 -0.4798 -0.4798 -0.2585 -0.2585 0.0432 0.0432 0.0616 0.0616 0.2435 0.2435 0.4418 0.4418 0.7036 0.7036 0.7189 0.7189 0.7455 0.7455 0.7674 0.7674 1.0539 1.0539 2.1438 2.1438 4.3115 4.3115 6.2713 6.2713 7.0729 7.0729 7.8178 7.8178 9.1110 9.1110 10.5707 10.5707 11.0208 11.0208 11.4097 11.4097 11.8666 11.8666 k =-0.2187 0.3789 0.4375 ( 3337 PWs) bands (ev): -18.6186 -18.6186 -5.3681 -5.3681 -3.5603 -3.5603 -3.2925 -3.2925 -0.4803 -0.4803 -0.2640 -0.2640 0.0406 0.0406 0.0625 0.0625 0.2276 0.2276 0.4510 0.4510 0.6973 0.6973 0.7154 0.7154 0.7503 0.7503 0.7775 0.7775 1.0198 1.0198 2.1992 2.1992 4.3193 4.3193 6.2389 6.2389 7.0535 7.0535 7.8497 7.8497 9.0228 9.0228 10.5740 10.5740 11.0581 11.0581 11.4864 11.4864 11.9492 11.9492 k =-0.2115 0.3663 0.4229 ( 3343 PWs) bands (ev): -18.6188 -18.6188 -5.3666 -5.3666 -3.5564 -3.5564 -3.2927 -3.2927 -0.4826 -0.4826 -0.2699 -0.2699 0.0374 0.0374 0.0629 0.0629 0.2109 0.2109 0.4601 0.4601 0.6914 0.6914 0.7120 0.7120 0.7550 0.7550 0.7883 0.7883 0.9868 0.9868 2.2541 2.2541 4.3286 4.3286 6.2117 6.2117 7.0406 7.0406 7.8837 7.8837 8.9358 8.9358 10.5791 10.5791 11.0872 11.0872 11.5601 11.5601 12.0342 12.0342 k =-0.2042 0.3536 0.4083 ( 3347 PWs) bands (ev): -18.6190 -18.6190 -5.3650 -5.3650 -3.5517 -3.5517 -3.2931 -3.2931 -0.4867 -0.4867 -0.2761 -0.2761 0.0336 0.0336 0.0628 0.0628 0.1939 0.1939 0.4686 0.4686 0.6860 0.6860 0.7087 0.7087 0.7596 0.7596 0.7995 0.7995 0.9556 0.9556 2.3084 2.3084 4.3389 4.3389 6.1899 6.1899 7.0346 7.0346 7.9197 7.9197 8.8502 8.8502 10.5861 10.5861 11.1060 11.1060 11.6304 11.6304 12.1209 12.1209 k =-0.1969 0.3410 0.3938 ( 3347 PWs) bands (ev): -18.6193 -18.6193 -5.3630 -5.3630 -3.5463 -3.5463 -3.2935 -3.2935 -0.4926 -0.4926 -0.2827 -0.2827 0.0290 0.0290 0.0623 0.0623 0.1768 0.1768 0.4760 0.4760 0.6811 0.6811 0.7055 0.7055 0.7643 0.7643 0.8110 0.8110 0.9270 0.9270 2.3616 2.3616 4.3494 4.3494 6.1739 6.1739 7.0358 7.0358 7.9578 7.9578 8.7661 8.7661 10.5950 10.5950 11.1125 11.1125 11.6976 11.6976 12.2082 12.2082 k =-0.1896 0.3284 0.3792 ( 3345 PWs) bands (ev): -18.6196 -18.6196 -5.3609 -5.3609 -3.5402 -3.5402 -3.2941 -3.2941 -0.5005 -0.5005 -0.2898 -0.2898 0.0235 0.0235 0.0613 0.0613 0.1602 0.1602 0.4820 0.4820 0.6767 0.6767 0.7023 0.7023 0.7690 0.7690 0.8228 0.8228 0.9016 0.9016 2.4137 2.4137 4.3597 4.3597 6.1637 6.1637 7.0446 7.0446 7.9980 7.9980 8.6838 8.6838 10.6057 10.6057 11.1055 11.1055 11.7619 11.7619 12.2948 12.2948 k =-0.1823 0.3157 0.3646 ( 3341 PWs) bands (ev): -18.6199 -18.6199 -5.3586 -5.3586 -3.5333 -3.5333 -3.2948 -3.2948 -0.5104 -0.5104 -0.2973 -0.2973 0.0172 0.0172 0.0597 0.0597 0.1443 0.1443 0.4861 0.4861 0.6727 0.6727 0.6993 0.6993 0.7739 0.7739 0.8347 0.8347 0.8799 0.8799 2.4642 2.4642 4.3692 4.3692 6.1597 6.1597 7.0610 7.0610 8.0402 8.0402 8.6034 8.6034 10.6181 10.6181 11.0844 11.0844 11.8233 11.8233 12.3788 12.3788 k =-0.1750 0.3031 0.3500 ( 3331 PWs) bands (ev): -18.6203 -18.6203 -5.3561 -5.3561 -3.5258 -3.5258 -3.2954 -3.2954 -0.5224 -0.5224 -0.3054 -0.3054 0.0099 0.0099 0.0577 0.0577 0.1295 0.1295 0.4881 0.4881 0.6692 0.6692 0.6964 0.6964 0.7791 0.7791 0.8467 0.8467 0.8623 0.8623 2.5130 2.5130 4.3775 4.3775 6.1620 6.1620 7.0853 7.0853 8.0843 8.0843 8.5250 8.5250 10.6318 10.6318 11.0498 11.0498 11.8820 11.8820 12.4569 12.4569 k =-0.1677 0.2905 0.3354 ( 3329 PWs) bands (ev): -18.6206 -18.6206 -5.3535 -5.3535 -3.5177 -3.5177 -3.2961 -3.2961 -0.5365 -0.5365 -0.3139 -0.3139 0.0016 0.0016 0.0551 0.0551 0.1159 0.1159 0.4881 0.4881 0.6661 0.6661 0.6937 0.6937 0.7845 0.7845 0.8476 0.8476 0.8597 0.8597 2.5599 2.5599 4.3845 4.3845 6.1709 6.1709 7.1174 7.1174 8.1303 8.1303 8.4488 8.4488 10.6465 10.6465 11.0030 11.0030 11.9377 11.9377 12.5234 12.5234 k =-0.1604 0.2779 0.3208 ( 3329 PWs) bands (ev): -18.6210 -18.6210 -5.3508 -5.3508 -3.5091 -3.5091 -3.2968 -3.2968 -0.5528 -0.5528 -0.3229 -0.3229 -0.0075 -0.0075 0.0522 0.0522 0.1037 0.1037 0.4860 0.4860 0.6636 0.6636 0.6912 0.6912 0.7903 0.7903 0.8377 0.8377 0.8717 0.8717 2.6045 2.6045 4.3898 4.3898 6.1864 6.1864 7.1573 7.1573 8.1781 8.1781 8.3749 8.3749 10.6616 10.6616 10.9459 10.9459 11.9898 11.9898 12.5683 12.5683 k =-0.1531 0.2652 0.3063 ( 3327 PWs) bands (ev): -18.6215 -18.6215 -5.3480 -5.3480 -3.5000 -3.5000 -3.2974 -3.2974 -0.5712 -0.5712 -0.3324 -0.3324 -0.0172 -0.0172 0.0488 0.0488 0.0929 0.0929 0.4823 0.4823 0.6617 0.6617 0.6890 0.6890 0.7965 0.7965 0.8308 0.8308 0.8840 0.8840 2.6468 2.6468 4.3934 4.3934 6.2086 6.2086 7.2049 7.2049 8.2275 8.2275 8.3034 8.3034 10.6766 10.6766 10.8807 10.8807 12.0374 12.0374 12.5775 12.5775 k =-0.1458 0.2526 0.2917 ( 3343 PWs) bands (ev): -18.6219 -18.6219 -5.3451 -5.3451 -3.4905 -3.4905 -3.2979 -3.2979 -0.5916 -0.5916 -0.3422 -0.3422 -0.0273 -0.0273 0.0452 0.0452 0.0834 0.0834 0.4772 0.4772 0.6603 0.6603 0.6869 0.6869 0.8028 0.8028 0.8268 0.8268 0.8963 0.8963 2.6865 2.6865 4.3953 4.3953 6.2377 6.2377 7.2599 7.2599 8.2343 8.2343 8.2787 8.2787 10.6906 10.6906 10.8093 10.8093 12.0790 12.0790 12.5401 12.5401 k =-0.1385 0.2400 0.2771 ( 3335 PWs) bands (ev): -18.6223 -18.6223 -5.3421 -5.3421 -3.4807 -3.4807 -3.2982 -3.2982 -0.6140 -0.6140 -0.3522 -0.3522 -0.0374 -0.0374 0.0414 0.0414 0.0749 0.0749 0.4713 0.4713 0.6594 0.6594 0.6852 0.6852 0.8088 0.8088 0.8254 0.8254 0.9086 0.9086 2.7236 2.7236 4.3955 4.3955 6.2736 6.2736 7.3220 7.3220 8.1681 8.1681 8.3310 8.3310 10.7021 10.7021 10.7336 10.7336 12.1127 12.1127 12.4612 12.4612 k =-0.1312 0.2273 0.2625 ( 3335 PWs) bands (ev): -18.6228 -18.6228 -5.3392 -5.3392 -3.4708 -3.4708 -3.2982 -3.2982 -0.6381 -0.6381 -0.3623 -0.3623 -0.0474 -0.0474 0.0375 0.0375 0.0673 0.0673 0.4649 0.4649 0.6591 0.6591 0.6836 0.6836 0.8135 0.8135 0.8273 0.8273 0.9208 0.9208 2.7580 2.7580 4.3942 4.3942 6.3162 6.3162 7.3909 7.3909 8.1047 8.1047 8.3846 8.3846 10.6550 10.6550 10.7102 10.7102 12.1350 12.1350 12.3583 12.3583 k =-0.1240 0.2147 0.2479 ( 3343 PWs) bands (ev): -18.6233 -18.6233 -5.3362 -5.3362 -3.4609 -3.4609 -3.2980 -3.2980 -0.6637 -0.6637 -0.3724 -0.3724 -0.0569 -0.0569 0.0335 0.0335 0.0604 0.0604 0.4583 0.4583 0.6592 0.6592 0.6822 0.6822 0.8162 0.8162 0.8324 0.8324 0.9328 0.9328 2.7896 2.7896 4.3915 4.3915 6.3653 6.3653 7.4661 7.4661 8.0441 8.0441 8.4392 8.4392 10.5751 10.5751 10.7123 10.7123 12.1360 12.1360 12.2549 12.2549 k =-0.1167 0.2021 0.2333 ( 3343 PWs) bands (ev): -18.6237 -18.6237 -5.3333 -5.3333 -3.4510 -3.4510 -3.2974 -3.2974 -0.6904 -0.6904 -0.3824 -0.3824 -0.0659 -0.0659 0.0297 0.0297 0.0540 0.0540 0.4519 0.4519 0.6597 0.6597 0.6810 0.6810 0.8179 0.8179 0.8394 0.8394 0.9447 0.9447 2.8185 2.8185 4.3876 4.3876 6.4209 6.4209 7.5471 7.5471 7.9867 7.9867 8.4946 8.4946 10.4947 10.4947 10.7059 10.7059 12.0805 12.0805 12.1946 12.1946 k =-0.1094 0.1894 0.2188 ( 3347 PWs) bands (ev): -18.6242 -18.6242 -5.3304 -5.3304 -3.4415 -3.4415 -3.2963 -3.2963 -0.7180 -0.7180 -0.3922 -0.3922 -0.0742 -0.0742 0.0259 0.0259 0.0480 0.0480 0.4459 0.4459 0.6605 0.6605 0.6800 0.6800 0.8194 0.8194 0.8470 0.8470 0.9563 0.9563 2.8446 2.8446 4.3827 4.3827 6.4826 6.4826 7.6332 7.6332 7.9328 7.9328 8.5504 8.5504 10.4148 10.4148 10.6882 10.6882 11.9837 11.9837 12.1682 12.1682 k =-0.1021 0.1768 0.2042 ( 3339 PWs) bands (ev): -18.6246 -18.6246 -5.3276 -5.3276 -3.4323 -3.4323 -3.2947 -3.2947 -0.7460 -0.7460 -0.4016 -0.4016 -0.0819 -0.0819 0.0223 0.0223 0.0424 0.0424 0.4402 0.4402 0.6615 0.6615 0.6790 0.6790 0.8210 0.8210 0.8547 0.8547 0.9676 0.9676 2.8681 2.8681 4.3770 4.3770 6.5499 6.5499 7.7224 7.7224 7.8837 7.8837 8.6064 8.6064 10.3358 10.3358 10.6558 10.6558 11.8900 11.8900 12.1358 12.1358 k =-0.0948 0.1642 0.1896 ( 3347 PWs) bands (ev): -18.6250 -18.6250 -5.3249 -5.3249 -3.4238 -3.4238 -3.2924 -3.2924 -0.7741 -0.7741 -0.4107 -0.4107 -0.0890 -0.0890 0.0189 0.0189 0.0371 0.0371 0.4350 0.4350 0.6628 0.6628 0.6783 0.6783 0.8226 0.8226 0.8624 0.8624 0.9785 0.9785 2.8891 2.8891 4.3707 4.3707 6.6225 6.6225 7.7970 7.7970 7.8571 7.8571 8.6623 8.6623 10.2581 10.2581 10.6062 10.6062 11.8111 11.8111 12.0895 12.0895 k =-0.0875 0.1516 0.1750 ( 3349 PWs) bands (ev): -18.6254 -18.6254 -5.3224 -5.3224 -3.4161 -3.4161 -3.2895 -3.2895 -0.8019 -0.8019 -0.4192 -0.4192 -0.0954 -0.0954 0.0158 0.0158 0.0321 0.0321 0.4303 0.4303 0.6642 0.6642 0.6776 0.6776 0.8242 0.8242 0.8698 0.8698 0.9889 0.9889 2.9077 2.9077 4.3640 4.3640 6.6998 6.6998 7.7779 7.7779 7.9313 7.9313 8.7175 8.7175 10.1821 10.1821 10.5386 10.5386 11.7508 11.7508 12.0288 12.0288 k =-0.0802 0.1389 0.1604 ( 3341 PWs) bands (ev): -18.6258 -18.6258 -5.3199 -5.3199 -3.4092 -3.4092 -3.2860 -3.2860 -0.8290 -0.8290 -0.4273 -0.4273 -0.1013 -0.1013 0.0129 0.0129 0.0275 0.0275 0.4260 0.4260 0.6656 0.6656 0.6770 0.6770 0.8259 0.8259 0.8768 0.8768 0.9989 0.9989 2.9240 2.9240 4.3572 4.3572 6.7810 6.7810 7.7390 7.7390 8.0322 8.0322 8.7717 8.7717 10.1077 10.1077 10.4541 10.4541 11.7088 11.7088 11.9562 11.9562 k =-0.0729 0.1263 0.1458 ( 3343 PWs) bands (ev): -18.6262 -18.6262 -5.3176 -5.3176 -3.4033 -3.4033 -3.2818 -3.2818 -0.8550 -0.8550 -0.4347 -0.4347 -0.1065 -0.1065 0.0103 0.0103 0.0231 0.0231 0.4223 0.4223 0.6671 0.6671 0.6766 0.6766 0.8275 0.8275 0.8833 0.8833 1.0082 1.0082 2.9383 2.9383 4.3504 4.3504 6.8654 6.8654 7.7015 7.7015 8.1378 8.1378 8.8245 8.8245 10.0349 10.0349 10.3559 10.3559 11.6822 11.6822 11.8752 11.8752 k =-0.0656 0.1137 0.1313 ( 3351 PWs) bands (ev): -18.6265 -18.6265 -5.3155 -5.3155 -3.3983 -3.3983 -3.2772 -3.2772 -0.8797 -0.8797 -0.4416 -0.4416 -0.1112 -0.1112 0.0079 0.0079 0.0191 0.0191 0.4190 0.4190 0.6685 0.6685 0.6762 0.6762 0.8290 0.8290 0.8894 0.8894 1.0169 1.0169 2.9506 2.9506 4.3437 4.3437 6.9518 6.9518 7.6671 7.6671 8.2459 8.2459 8.8752 8.8752 9.9634 9.9634 10.2480 10.2480 11.6650 11.6650 11.7921 11.7921 k =-0.0583 0.1010 0.1167 ( 3355 PWs) bands (ev): -18.6269 -18.6269 -5.3136 -5.3136 -3.3942 -3.3942 -3.2722 -3.2722 -0.9026 -0.9026 -0.4478 -0.4478 -0.1154 -0.1154 0.0058 0.0058 0.0155 0.0155 0.4162 0.4162 0.6699 0.6699 0.6759 0.6759 0.8305 0.8305 0.8949 0.8949 1.0249 1.0249 2.9611 2.9611 4.3374 4.3374 7.0391 7.0391 7.6360 7.6360 8.3555 8.3555 8.9234 8.9234 9.8929 9.8929 10.1351 10.1351 11.6397 11.6397 11.7243 11.7243 k =-0.0510 0.0884 0.1021 ( 3357 PWs) bands (ev): -18.6272 -18.6272 -5.3119 -5.3119 -3.3910 -3.3910 -3.2671 -3.2671 -0.9236 -0.9236 -0.4534 -0.4534 -0.1191 -0.1191 0.0040 0.0040 0.0122 0.0122 0.4138 0.4138 0.6712 0.6712 0.6757 0.6757 0.8318 0.8318 0.8998 0.8998 1.0321 1.0321 2.9700 2.9700 4.3315 4.3315 7.1257 7.1257 7.6087 7.6087 8.4656 8.4656 8.9685 8.9685 9.8227 9.8227 10.0212 10.0212 11.5765 11.5765 11.7019 11.7019 k =-0.0437 0.0758 0.0875 ( 3365 PWs) bands (ev): -18.6274 -18.6274 -5.3104 -5.3104 -3.3884 -3.3884 -3.2622 -3.2622 -0.9423 -0.9423 -0.4582 -0.4582 -0.1223 -0.1223 0.0024 0.0024 0.0093 0.0093 0.4117 0.4117 0.6723 0.6723 0.6756 0.6756 0.8329 0.8329 0.9041 0.9041 1.0385 1.0385 2.9774 2.9774 4.3262 4.3262 7.2096 7.2096 7.5851 7.5851 8.5751 8.5751 9.0102 9.0102 9.7524 9.7524 9.9103 9.9103 11.4968 11.4968 11.7041 11.7041 k =-0.0365 0.0631 0.0729 ( 3367 PWs) bands (ev): -18.6276 -18.6276 -5.3091 -5.3091 -3.3864 -3.3864 -3.2576 -3.2576 -0.9585 -0.9585 -0.4624 -0.4624 -0.1249 -0.1249 0.0010 0.0010 0.0069 0.0069 0.4100 0.4100 0.6732 0.6732 0.6757 0.6757 0.8339 0.8339 0.9077 0.9077 1.0439 1.0439 2.9834 2.9834 4.3215 4.3215 7.2882 7.2882 7.5658 7.5658 8.6823 8.6823 9.0482 9.0482 9.6814 9.6814 9.8062 9.8062 11.4197 11.4197 11.7126 11.7126 k =-0.0292 0.0505 0.0583 ( 3375 PWs) bands (ev): -18.6278 -18.6278 -5.3080 -5.3080 -3.3850 -3.3850 -3.2535 -3.2535 -0.9721 -0.9721 -0.4658 -0.4658 -0.1271 -0.1271 -0.0001 -0.0001 0.0049 0.0049 0.4086 0.4086 0.6737 0.6737 0.6759 0.6759 0.8348 0.8348 0.9107 0.9107 1.0485 1.0485 2.9881 2.9881 4.3176 4.3176 7.3583 7.3583 7.5512 7.5512 8.7851 8.7851 9.0828 9.0828 9.6095 9.6095 9.7124 9.7124 11.3510 11.3510 11.7228 11.7228 k =-0.0219 0.0379 0.0438 ( 3391 PWs) bands (ev): -18.6280 -18.6280 -5.3072 -5.3072 -3.3839 -3.3839 -3.2501 -3.2501 -0.9828 -0.9828 -0.4684 -0.4684 -0.1288 -0.1288 -0.0010 -0.0010 0.0034 0.0034 0.4076 0.4076 0.6740 0.6740 0.6763 0.6763 0.8354 0.8354 0.9131 0.9131 1.0521 1.0521 2.9918 2.9918 4.3145 4.3145 7.4155 7.4155 7.5425 7.5425 8.8795 8.8795 9.1155 9.1155 9.5370 9.5370 9.6327 9.6327 11.2943 11.2943 11.7323 11.7323 k =-0.0146 0.0253 0.0292 ( 3411 PWs) bands (ev): -18.6281 -18.6281 -5.3066 -5.3066 -3.3832 -3.3832 -3.2476 -3.2476 -0.9906 -0.9906 -0.4704 -0.4704 -0.1300 -0.1300 -0.0017 -0.0017 0.0023 0.0023 0.4069 0.4069 0.6741 0.6741 0.6766 0.6766 0.8359 0.8359 0.9148 0.9148 1.0546 1.0546 2.9943 2.9943 4.3122 4.3122 7.4543 7.4543 7.5419 7.5419 8.9581 8.9581 9.1501 9.1501 9.4651 9.4651 9.5714 9.5714 11.2519 11.2519 11.7399 11.7399 k =-0.0073 0.0126 0.0146 ( 3413 PWs) bands (ev): -18.6281 -18.6281 -5.3062 -5.3062 -3.3828 -3.3828 -3.2461 -3.2461 -0.9953 -0.9953 -0.4715 -0.4715 -0.1307 -0.1307 -0.0021 -0.0021 0.0017 0.0017 0.4064 0.4064 0.6742 0.6742 0.6769 0.6769 0.8362 0.8362 0.9158 0.9158 1.0562 1.0562 2.9958 2.9958 4.3108 4.3108 7.4726 7.4726 7.5480 7.5480 9.0094 9.0094 9.1902 9.1902 9.3995 9.3995 9.5327 9.5327 11.2257 11.2257 11.7448 11.7448 k = 0.0000 0.0000 0.0000 ( 3413 PWs) bands (ev): -18.6282 -18.6282 -5.3061 -5.3061 -3.3827 -3.3827 -3.2456 -3.2456 -0.9968 -0.9968 -0.4719 -0.4719 -0.1310 -0.1310 -0.0023 -0.0023 0.0014 0.0014 0.4063 0.4063 0.6742 0.6742 0.6769 0.6769 0.8363 0.8363 0.9161 0.9161 1.0567 1.0567 2.9963 2.9963 4.3104 4.3104 7.4772 7.4772 7.5519 7.5519 9.0264 9.0264 9.2155 9.2155 9.3658 9.3658 9.5194 9.5194 11.2168 11.2168 11.7465 11.7465 k = 0.0000 0.0000 0.0000 ( 3413 PWs) bands (ev): -18.6282 -18.6282 -5.3061 -5.3061 -3.3827 -3.3827 -3.2456 -3.2456 -0.9968 -0.9968 -0.4719 -0.4719 -0.1310 -0.1310 -0.0023 -0.0023 0.0014 0.0014 0.4063 0.4063 0.6742 0.6742 0.6769 0.6769 0.8363 0.8363 0.9161 0.9161 1.0567 1.0567 2.9963 2.9963 4.3104 4.3104 7.4772 7.4772 7.5519 7.5519 9.0264 9.0264 9.2155 9.2155 9.3658 9.3658 9.5194 9.5194 11.2168 11.2168 11.7465 11.7465 k = 0.0179 0.0103-0.0000 ( 3413 PWs) bands (ev): -18.6282 -18.6282 -5.3061 -5.3061 -3.3829 -3.3829 -3.2456 -3.2456 -0.9958 -0.9958 -0.4716 -0.4716 -0.1310 -0.1310 -0.0021 -0.0021 0.0013 0.0013 0.4062 0.4062 0.6742 0.6742 0.6769 0.6769 0.8362 0.8362 0.9161 0.9161 1.0567 1.0567 2.9851 2.9851 4.3240 4.3240 7.4769 7.4769 7.5512 7.5512 9.0297 9.0297 9.2180 9.2180 9.3356 9.3356 9.5529 9.5529 11.2026 11.2026 11.7571 11.7571 k = 0.0357 0.0206-0.0000 ( 3409 PWs) bands (ev): -18.6281 -18.6281 -5.3063 -5.3063 -3.3837 -3.3837 -3.2454 -3.2454 -0.9928 -0.9928 -0.4706 -0.4706 -0.1310 -0.1310 -0.0016 -0.0016 0.0009 0.0009 0.4058 0.4058 0.6743 0.6743 0.6769 0.6769 0.8360 0.8360 0.9161 0.9161 1.0566 1.0566 2.9528 2.9528 4.3638 4.3638 7.4762 7.4762 7.5488 7.5488 9.0394 9.0394 9.2248 9.2248 9.2784 9.2784 9.6209 9.6209 11.1633 11.1633 11.7855 11.7855 k = 0.0536 0.0309-0.0000 ( 3401 PWs) bands (ev): -18.6281 -18.6281 -5.3065 -5.3065 -3.3850 -3.3850 -3.2453 -3.2453 -0.9879 -0.9879 -0.4689 -0.4689 -0.1310 -0.1310 -0.0008 -0.0008 0.0003 0.0003 0.4052 0.4052 0.6745 0.6745 0.6770 0.6770 0.8356 0.8356 0.9161 0.9161 1.0564 1.0564 2.9026 2.9026 4.4263 4.4263 7.4750 7.4750 7.5451 7.5451 9.0555 9.0555 9.2074 9.2074 9.2458 9.2458 9.7001 9.7001 11.1062 11.1062 11.8240 11.8240 k = 0.0714 0.0412-0.0000 ( 3385 PWs) bands (ev): -18.6281 -18.6281 -5.3069 -5.3069 -3.3867 -3.3867 -3.2450 -3.2450 -0.9811 -0.9811 -0.4663 -0.4663 -0.1309 -0.1309 -0.0006 -0.0006 0.0003 0.0003 0.4045 0.4045 0.6748 0.6748 0.6770 0.6770 0.8351 0.8351 0.9161 0.9161 1.0562 1.0562 2.8387 2.8387 4.5075 4.5075 7.4734 7.4734 7.5400 7.5400 9.0777 9.0777 9.1468 9.1468 9.2620 9.2620 9.7851 9.7851 11.0379 11.0379 11.8653 11.8653 k = 0.0893 0.0515-0.0000 ( 3381 PWs) bands (ev): -18.6281 -18.6281 -5.3073 -5.3073 -3.3889 -3.3889 -3.2447 -3.2447 -0.9729 -0.9729 -0.4628 -0.4628 -0.1309 -0.1309 -0.0017 -0.0017 0.0018 0.0018 0.4035 0.4035 0.6751 0.6751 0.6770 0.6770 0.8344 0.8344 0.9162 0.9162 1.0559 1.0559 2.7648 2.7648 4.6037 4.6037 7.4714 7.4714 7.5337 7.5337 9.0856 9.0856 9.1058 9.1058 9.2858 9.2858 9.8743 9.8743 10.9629 10.9629 11.9042 11.9042 k = 0.1071 0.0619-0.0000 ( 3365 PWs) bands (ev): -18.6281 -18.6281 -5.3078 -5.3078 -3.3915 -3.3915 -3.2444 -3.2444 -0.9633 -0.9633 -0.4581 -0.4581 -0.1309 -0.1309 -0.0031 -0.0031 0.0037 0.0037 0.4023 0.4023 0.6755 0.6755 0.6770 0.6770 0.8336 0.8336 0.9162 0.9162 1.0556 1.0556 2.6838 2.6838 4.7119 4.7119 7.4692 7.4692 7.5265 7.5265 9.0265 9.0265 9.1395 9.1395 9.3150 9.3150 9.9673 9.9673 10.8843 10.8843 11.9363 11.9363 k = 0.1250 0.0722-0.0000 ( 3381 PWs) bands (ev): -18.6281 -18.6281 -5.3084 -5.3084 -3.3944 -3.3944 -3.2440 -3.2440 -0.9527 -0.9527 -0.4519 -0.4519 -0.1309 -0.1309 -0.0046 -0.0046 0.0061 0.0061 0.4010 0.4010 0.6760 0.6760 0.6770 0.6770 0.8327 0.8327 0.9162 0.9162 1.0552 1.0552 2.5981 2.5981 4.8296 4.8296 7.4667 7.4667 7.5186 7.5186 8.9698 8.9698 9.1784 9.1784 9.3492 9.3492 10.0638 10.0638 10.8038 10.8038 11.9576 11.9576 k = 0.1429 0.0825-0.0000 ( 3369 PWs) bands (ev): -18.6280 -18.6280 -5.3091 -5.3091 -3.3977 -3.3977 -3.2435 -3.2435 -0.9415 -0.9415 -0.4441 -0.4441 -0.1308 -0.1308 -0.0063 -0.0063 0.0089 0.0089 0.3996 0.3996 0.6765 0.6765 0.6770 0.6770 0.8317 0.8317 0.9162 0.9162 1.0548 1.0548 2.5093 2.5093 4.9553 4.9553 7.4641 7.4641 7.5101 7.5101 8.9158 8.9158 9.2223 9.2223 9.3880 9.3880 10.1637 10.1637 10.7227 10.7227 11.9638 11.9638 k = 0.1607 0.0928-0.0000 ( 3365 PWs) bands (ev): -18.6280 -18.6280 -5.3099 -5.3099 -3.4012 -3.4012 -3.2430 -3.2430 -0.9300 -0.9300 -0.4344 -0.4344 -0.1308 -0.1308 -0.0082 -0.0082 0.0122 0.0122 0.3980 0.3980 0.6769 0.6769 0.6773 0.6773 0.8306 0.8306 0.9162 0.9162 1.0542 1.0542 2.4187 2.4187 5.0877 5.0877 7.4615 7.4615 7.5013 7.5013 8.8644 8.8644 9.2706 9.2706 9.4311 9.4311 10.2669 10.2669 10.6420 10.6420 11.9496 11.9496 k = 0.1786 0.1031-0.0000 ( 3361 PWs) bands (ev): -18.6280 -18.6280 -5.3106 -5.3106 -3.4050 -3.4050 -3.2424 -3.2424 -0.9186 -0.9186 -0.4226 -0.4226 -0.1308 -0.1308 -0.0102 -0.0102 0.0162 0.0162 0.3964 0.3964 0.6770 0.6770 0.6779 0.6779 0.8294 0.8294 0.9162 0.9162 1.0537 1.0537 2.3272 2.3272 5.2259 5.2259 7.4589 7.4589 7.4924 7.4924 8.8158 8.8158 9.3231 9.3231 9.4783 9.4783 10.3734 10.3734 10.5621 10.5621 11.9090 11.9090 k = 0.1964 0.1134-0.0000 ( 3369 PWs) bands (ev): -18.6279 -18.6279 -5.3115 -5.3115 -3.4089 -3.4089 -3.2419 -3.2419 -0.9077 -0.9077 -0.4086 -0.4086 -0.1307 -0.1307 -0.0124 -0.0124 0.0210 0.0210 0.3948 0.3948 0.6770 0.6770 0.6786 0.6786 0.8282 0.8282 0.9162 0.9162 1.0530 1.0530 2.2353 2.2353 5.3693 5.3693 7.4563 7.4563 7.4834 7.4834 8.7700 8.7700 9.3791 9.3791 9.5291 9.5291 10.4831 10.4831 10.4835 10.4835 11.8370 11.8370 k = 0.2143 0.1237-0.0000 ( 3369 PWs) bands (ev): -18.6279 -18.6279 -5.3124 -5.3124 -3.4129 -3.4129 -3.2413 -3.2413 -0.8976 -0.8976 -0.3921 -0.3921 -0.1307 -0.1307 -0.0146 -0.0146 0.0266 0.0266 0.3932 0.3932 0.6770 0.6770 0.6794 0.6794 0.8269 0.8269 0.9162 0.9162 1.0523 1.0523 2.1436 2.1436 5.5173 5.5173 7.4539 7.4539 7.4746 7.4746 8.7269 8.7269 9.4384 9.4384 9.5834 9.5834 10.4063 10.4063 10.5959 10.5959 11.7328 11.7328 k = 0.2321 0.1340-0.0000 ( 3361 PWs) bands (ev): -18.6279 -18.6279 -5.3132 -5.3132 -3.4170 -3.4170 -3.2406 -3.2406 -0.8886 -0.8886 -0.3735 -0.3735 -0.1307 -0.1307 -0.0169 -0.0169 0.0334 0.0334 0.3916 0.3916 0.6770 0.6770 0.6803 0.6803 0.8256 0.8256 0.9162 0.9162 1.0516 1.0516 2.0525 2.0525 5.6696 5.6696 7.4516 7.4516 7.4661 7.4661 8.6865 8.6865 9.5004 9.5004 9.6405 9.6405 10.3304 10.3304 10.7120 10.7120 11.6005 11.6005 k = 0.2500 0.1443-0.0000 ( 3373 PWs) bands (ev): -18.6278 -18.6278 -5.3142 -5.3142 -3.4210 -3.4210 -3.2400 -3.2400 -0.8807 -0.8807 -0.3528 -0.3528 -0.1306 -0.1306 -0.0192 -0.0192 0.0415 0.0415 0.3902 0.3902 0.6770 0.6770 0.6814 0.6814 0.8243 0.8243 0.9162 0.9162 1.0507 1.0507 1.9622 1.9622 5.8258 5.8258 7.4496 7.4496 7.4580 7.4580 8.6488 8.6488 9.5646 9.5646 9.7002 9.7002 10.2556 10.2556 10.8312 10.8312 11.4474 11.4474 k = 0.2679 0.1546-0.0000 ( 3337 PWs) bands (ev): -18.6278 -18.6278 -5.3151 -5.3151 -3.4251 -3.4251 -3.2394 -3.2394 -0.8742 -0.8742 -0.3304 -0.3304 -0.1306 -0.1306 -0.0215 -0.0215 0.0512 0.0512 0.3890 0.3890 0.6770 0.6770 0.6825 0.6825 0.8230 0.8230 0.9161 0.9161 1.0497 1.0497 1.8732 1.8732 5.9857 5.9857 7.4476 7.4476 7.4505 7.4505 8.6138 8.6138 9.6303 9.6303 9.7620 9.7620 10.1812 10.1812 10.9536 10.9536 11.2810 11.2810 k = 0.2857 0.1650-0.0000 ( 3329 PWs) bands (ev): -18.6278 -18.6278 -5.3159 -5.3159 -3.4290 -3.4290 -3.2388 -3.2388 -0.8689 -0.8689 -0.3070 -0.3070 -0.1305 -0.1305 -0.0237 -0.0237 0.0629 0.0629 0.3880 0.3880 0.6771 0.6771 0.6838 0.6838 0.8216 0.8216 0.9161 0.9161 1.0486 1.0486 1.7856 1.7856 6.1491 6.1491 7.4429 7.4429 7.4465 7.4465 8.5815 8.5815 9.6968 9.6968 9.8252 9.8252 10.1063 10.1063 11.0790 11.0790 11.1081 11.1081 k = 0.3036 0.1753-0.0000 ( 3329 PWs) bands (ev): -18.6277 -18.6277 -5.3168 -5.3168 -3.4327 -3.4327 -3.2382 -3.2382 -0.8648 -0.8648 -0.2833 -0.2833 -0.1305 -0.1305 -0.0259 -0.0259 0.0769 0.0769 0.3874 0.3874 0.6771 0.6771 0.6854 0.6854 0.8204 0.8204 0.9161 0.9161 1.0472 1.0472 1.6998 1.6998 6.3158 6.3158 7.4364 7.4364 7.4450 7.4450 8.5519 8.5519 9.7627 9.7627 9.8894 9.8894 10.0296 10.0296 10.9348 10.9348 11.2075 11.2075 k = 0.3214 0.1856-0.0000 ( 3329 PWs) bands (ev): -18.6277 -18.6277 -5.3177 -5.3177 -3.4363 -3.4363 -3.2376 -3.2376 -0.8617 -0.8617 -0.2600 -0.2600 -0.1304 -0.1304 -0.0281 -0.0281 0.0934 0.0934 0.3873 0.3873 0.6771 0.6771 0.6872 0.6872 0.8192 0.8192 0.9161 0.9161 1.0456 1.0456 1.6161 1.6161 6.4855 6.4855 7.4304 7.4304 7.4439 7.4439 8.5249 8.5249 9.8232 9.8232 9.9522 9.9522 9.9537 9.9537 10.7669 10.7669 11.3390 11.3390 k = 0.3393 0.1959-0.0000 ( 3325 PWs) bands (ev): -18.6277 -18.6277 -5.3184 -5.3184 -3.4396 -3.4396 -3.2370 -3.2370 -0.8596 -0.8596 -0.2380 -0.2380 -0.1304 -0.1304 -0.0301 -0.0301 0.1128 0.1128 0.3879 0.3879 0.6771 0.6771 0.6894 0.6894 0.8180 0.8180 0.9160 0.9160 1.0435 1.0435 1.5350 1.5350 6.6582 6.6582 7.4249 7.4249 7.4430 7.4430 8.5005 8.5005 9.8256 9.8256 9.9220 9.9220 10.0174 10.0174 10.6107 10.6107 11.4735 11.4735 k = 0.3571 0.2062-0.0000 ( 3337 PWs) bands (ev): -18.6276 -18.6276 -5.3192 -5.3192 -3.4427 -3.4427 -3.2365 -3.2365 -0.8582 -0.8582 -0.2180 -0.2180 -0.1303 -0.1303 -0.0319 -0.0319 0.1347 0.1347 0.3894 0.3894 0.6771 0.6771 0.6921 0.6921 0.8169 0.8169 0.9160 0.9160 1.0408 1.0408 1.4570 1.4570 6.8334 6.8334 7.4201 7.4201 7.4422 7.4422 8.4788 8.4788 9.7297 9.7297 9.9734 9.9734 10.0795 10.0795 10.4724 10.4724 11.6108 11.6108 k = 0.3750 0.2165-0.0000 ( 3337 PWs) bands (ev): -18.6276 -18.6276 -5.3199 -5.3199 -3.4455 -3.4455 -3.2361 -3.2361 -0.8574 -0.8574 -0.2004 -0.2004 -0.1303 -0.1303 -0.0337 -0.0337 0.1586 0.1586 0.3921 0.3921 0.6771 0.6771 0.6956 0.6956 0.8160 0.8160 0.9160 0.9160 1.0371 1.0371 1.3829 1.3829 7.0109 7.0109 7.4159 7.4159 7.4417 7.4417 8.4596 8.4596 9.6056 9.6056 10.0318 10.0318 10.1390 10.1390 10.3568 10.3568 11.7509 11.7509 k = 0.3929 0.2268-0.0000 ( 3322 PWs) bands (ev): -18.6276 -18.6276 -5.3205 -5.3205 -3.4480 -3.4480 -3.2356 -3.2356 -0.8571 -0.8571 -0.1855 -0.1855 -0.1302 -0.1302 -0.0352 -0.0352 0.1834 0.1834 0.3963 0.3963 0.6771 0.6771 0.6999 0.6999 0.8151 0.8151 0.9159 0.9159 1.0316 1.0316 1.3142 1.3142 7.1903 7.1903 7.4123 7.4123 7.4413 7.4413 8.4430 8.4430 9.4618 9.4618 10.0870 10.0870 10.1947 10.1947 10.2657 10.2657 11.8936 11.8936 k = 0.4107 0.2371-0.0000 ( 3322 PWs) bands (ev): -18.6276 -18.6276 -5.3210 -5.3210 -3.4501 -3.4501 -3.2353 -3.2353 -0.8570 -0.8570 -0.1733 -0.1733 -0.1302 -0.1302 -0.0365 -0.0365 0.2076 0.2076 0.4025 0.4025 0.6771 0.6771 0.7056 0.7056 0.8143 0.8143 0.9159 0.9159 1.0233 1.0233 1.2526 1.2526 7.3707 7.3707 7.4095 7.4095 7.4410 7.4410 8.4290 8.4290 9.3025 9.3025 10.1337 10.1337 10.1998 10.1998 10.2453 10.2453 12.0386 12.0386 k = 0.4286 0.2474-0.0000 ( 3326 PWs) bands (ev): -18.6276 -18.6276 -5.3214 -5.3214 -3.4519 -3.4519 -3.2350 -3.2350 -0.8571 -0.8571 -0.1638 -0.1638 -0.1302 -0.1302 -0.0376 -0.0376 0.2293 0.2293 0.4107 0.4107 0.6771 0.6771 0.7128 0.7128 0.8137 0.8137 0.9159 0.9159 1.0105 1.0105 1.2011 1.2011 7.4066 7.4066 7.4408 7.4408 7.5521 7.5521 8.4176 8.4176 9.1331 9.1331 10.1330 10.1330 10.1929 10.1929 10.2894 10.2894 12.1855 12.1855 k = 0.4464 0.2577-0.0000 ( 3326 PWs) bands (ev): -18.6276 -18.6276 -5.3218 -5.3218 -3.4532 -3.4532 -3.2347 -3.2347 -0.8573 -0.8573 -0.1566 -0.1566 -0.1302 -0.1302 -0.0385 -0.0385 0.2468 0.2468 0.4203 0.4203 0.6771 0.6771 0.7216 0.7216 0.8132 0.8132 0.9159 0.9159 0.9922 0.9922 1.1627 1.1627 7.4047 7.4047 7.4406 7.4406 7.7313 7.7313 8.4087 8.4087 8.9594 8.9594 10.0999 10.0999 10.2251 10.2251 10.3257 10.3257 12.3332 12.3332 k = 0.4643 0.2680-0.0000 ( 3322 PWs) bands (ev): -18.6275 -18.6275 -5.3220 -5.3220 -3.4543 -3.4543 -3.2346 -3.2346 -0.8575 -0.8575 -0.1517 -0.1517 -0.1301 -0.1301 -0.0391 -0.0391 0.2594 0.2594 0.4297 0.4297 0.6771 0.6771 0.7313 0.7313 0.8128 0.8128 0.9159 0.9159 0.9703 0.9703 1.1383 1.1383 7.4034 7.4034 7.4406 7.4406 7.9038 7.9038 8.4023 8.4023 8.7891 8.7891 10.0757 10.0757 10.2513 10.2513 10.3526 10.3526 12.4783 12.4783 k = 0.4821 0.2784-0.0000 ( 3318 PWs) bands (ev): -18.6275 -18.6275 -5.3222 -5.3222 -3.4549 -3.4549 -3.2344 -3.2344 -0.8576 -0.8576 -0.1488 -0.1488 -0.1301 -0.1301 -0.0395 -0.0395 0.2667 0.2667 0.4368 0.4368 0.6771 0.6771 0.7397 0.7397 0.8126 0.8126 0.9158 0.9158 0.9515 0.9515 1.1256 1.1256 7.4026 7.4026 7.4405 7.4405 8.0539 8.0539 8.3985 8.3985 8.6397 8.6397 10.0615 10.0615 10.2677 10.2677 10.3693 10.3693 12.5888 12.5889 k = 0.5000 0.2887-0.0000 ( 3318 PWs) bands (ev): -18.6275 -18.6275 -5.3222 -5.3222 -3.4551 -3.4551 -3.2344 -3.2344 -0.8576 -0.8576 -0.1479 -0.1479 -0.1301 -0.1301 -0.0397 -0.0397 0.2692 0.2692 0.4394 0.4394 0.6771 0.6771 0.7433 0.7433 0.8125 0.8125 0.9158 0.9158 0.9439 0.9439 1.1217 1.1217 7.4023 7.4023 7.4405 7.4405 8.1259 8.1259 8.3973 8.3973 8.5679 8.5679 10.0568 10.0568 10.2733 10.2733 10.3750 10.3750 12.6035 12.6036 k = 0.5000 0.2887-0.0000 ( 3318 PWs) bands (ev): -18.6275 -18.6275 -5.3222 -5.3222 -3.4551 -3.4551 -3.2344 -3.2344 -0.8576 -0.8576 -0.1479 -0.1479 -0.1301 -0.1301 -0.0397 -0.0397 0.2692 0.2692 0.4394 0.4394 0.6771 0.6771 0.7433 0.7433 0.8125 0.8125 0.9158 0.9158 0.9439 0.9439 1.1217 1.1217 7.4023 7.4023 7.4405 7.4405 8.1259 8.1259 8.3973 8.3973 8.5679 8.5679 10.0568 10.0568 10.2733 10.2733 10.3750 10.3750 12.6035 12.6073 k = 0.4928 0.3011 0.0144 ( 3318 PWs) bands (ev): -18.6275 -18.6275 -5.3223 -5.3223 -3.4551 -3.4551 -3.2349 -3.2349 -0.8570 -0.8570 -0.1480 -0.1480 -0.1299 -0.1299 -0.0393 -0.0393 0.2679 0.2679 0.4411 0.4411 0.6763 0.6763 0.7436 0.7436 0.8124 0.8124 0.9162 0.9162 0.9452 0.9452 1.1214 1.1214 7.3888 7.3888 7.4326 7.4326 8.1269 8.1269 8.4135 8.4135 8.5646 8.5646 10.0646 10.0646 10.2723 10.2723 10.3739 10.3739 12.5571 12.5572 k = 0.4856 0.3136 0.0287 ( 3318 PWs) bands (ev): -18.6275 -18.6275 -5.3226 -5.3226 -3.4551 -3.4551 -3.2362 -3.2362 -0.8550 -0.8550 -0.1483 -0.1483 -0.1292 -0.1292 -0.0383 -0.0383 0.2643 0.2643 0.4461 0.4461 0.6738 0.6738 0.7444 0.7444 0.8119 0.8119 0.9170 0.9170 0.9492 0.9492 1.1206 1.1206 7.3353 7.3353 7.4266 7.4266 8.1290 8.1290 8.4585 8.4585 8.5549 8.5549 10.0878 10.0878 10.2693 10.2693 10.3710 10.3710 12.4372 12.4372 k = 0.4784 0.3260 0.0431 ( 3338 PWs) bands (ev): -18.6274 -18.6274 -5.3230 -5.3230 -3.4552 -3.4552 -3.2384 -3.2384 -0.8518 -0.8518 -0.1488 -0.1488 -0.1279 -0.1279 -0.0367 -0.0367 0.2588 0.2588 0.4538 0.4538 0.6700 0.6700 0.7455 0.7455 0.8113 0.8113 0.9184 0.9184 0.9557 0.9557 1.1193 1.1193 7.2480 7.2480 7.4261 7.4261 8.1314 8.1314 8.5231 8.5231 8.5387 8.5387 10.1260 10.1260 10.2638 10.2638 10.3675 10.3675 12.2963 12.2963 k = 0.4713 0.3384 0.0575 ( 3338 PWs) bands (ev): -18.6272 -18.6272 -5.3236 -5.3236 -3.4553 -3.4553 -3.2414 -3.2414 -0.8473 -0.8473 -0.1496 -0.1496 -0.1261 -0.1261 -0.0345 -0.0345 0.2520 0.2520 0.4637 0.4637 0.6653 0.6653 0.7463 0.7463 0.8108 0.8108 0.9201 0.9201 0.9646 0.9646 1.1176 1.1176 7.1398 7.1398 7.4276 7.4276 8.1336 8.1336 8.5155 8.5155 8.5994 8.5994 10.1785 10.1785 10.2558 10.2558 10.3649 10.3649 12.1526 12.1526 k = 0.4641 0.3509 0.0718 ( 3338 PWs) bands (ev): -18.6271 -18.6271 -5.3243 -5.3243 -3.4555 -3.4555 -3.2452 -3.2452 -0.8415 -0.8415 -0.1508 -0.1508 -0.1236 -0.1236 -0.0318 -0.0318 0.2443 0.2443 0.4751 0.4751 0.6600 0.6600 0.7466 0.7466 0.8103 0.8103 0.9223 0.9223 0.9756 0.9756 1.1158 1.1158 7.0187 7.0187 7.4300 7.4300 8.1353 8.1353 8.4861 8.4861 8.6800 8.6800 10.2353 10.2353 10.2545 10.2545 10.3642 10.3642 12.0111 12.0111 k = 0.4569 0.3633 0.0862 ( 3342 PWs) bands (ev): -18.6269 -18.6269 -5.3253 -5.3253 -3.4558 -3.4558 -3.2495 -3.2495 -0.8347 -0.8347 -0.1522 -0.1522 -0.1204 -0.1204 -0.0286 -0.0286 0.2363 0.2363 0.4877 0.4877 0.6544 0.6544 0.7462 0.7462 0.8101 0.8101 0.9249 0.9249 0.9884 0.9884 1.1141 1.1141 6.8894 6.8894 7.4331 7.4331 8.1365 8.1365 8.4501 8.4501 8.7615 8.7615 10.2296 10.2296 10.3258 10.3258 10.3663 10.3663 11.8739 11.8739 k = 0.4497 0.3758 0.1006 ( 3340 PWs) bands (ev): -18.6266 -18.6266 -5.3263 -5.3263 -3.4564 -3.4564 -3.2544 -3.2544 -0.8267 -0.8267 -0.1539 -0.1539 -0.1166 -0.1166 -0.0249 -0.0249 0.2282 0.2282 0.5009 0.5009 0.6487 0.6487 0.7449 0.7449 0.8101 0.8101 0.9281 0.9281 1.0023 1.0023 1.1131 1.1131 6.7552 6.7552 7.4367 7.4367 8.1370 8.1370 8.4077 8.4077 8.8416 8.8416 10.2168 10.2168 10.3679 10.3679 10.4168 10.4168 11.7428 11.7428 k = 0.4425 0.3882 0.1149 ( 3340 PWs) bands (ev): -18.6264 -18.6264 -5.3276 -5.3276 -3.4571 -3.4571 -3.2597 -3.2597 -0.8176 -0.8176 -0.1559 -0.1559 -0.1123 -0.1123 -0.0209 -0.0209 0.2204 0.2204 0.5144 0.5144 0.6430 0.6430 0.7427 0.7427 0.8101 0.8101 0.9317 0.9317 1.0168 1.0168 1.1133 1.1133 6.6182 6.6182 7.4409 7.4409 8.1365 8.1365 8.3592 8.3592 8.9197 8.9197 10.2047 10.2047 10.3737 10.3737 10.5135 10.5135 11.6193 11.6193 k = 0.4353 0.4007 0.1293 ( 3338 PWs) bands (ev): -18.6261 -18.6261 -5.3290 -5.3290 -3.4582 -3.4582 -3.2651 -3.2651 -0.8077 -0.8077 -0.1581 -0.1581 -0.1073 -0.1073 -0.0167 -0.0167 0.2130 0.2130 0.5279 0.5279 0.6374 0.6374 0.7398 0.7398 0.8100 0.8100 0.9356 0.9356 1.0310 1.0310 1.1159 1.1159 6.4800 6.4800 7.4455 7.4455 8.1347 8.1347 8.3049 8.3049 8.9955 8.9955 10.1946 10.1946 10.3804 10.3804 10.6147 10.6147 11.5061 11.5061 k = 0.4282 0.4131 0.1437 ( 3334 PWs) bands (ev): -18.6257 -18.6257 -5.3305 -5.3305 -3.4597 -3.4597 -3.2707 -3.2707 -0.7968 -0.7968 -0.1604 -0.1604 -0.1017 -0.1017 -0.0122 -0.0122 0.2062 0.2062 0.5411 0.5411 0.6320 0.6320 0.7361 0.7361 0.8097 0.8097 0.9395 0.9395 1.0441 1.0441 1.1221 1.1221 6.3416 6.3416 7.4504 7.4504 8.1308 8.1308 8.2457 8.2457 9.0694 9.0694 10.1875 10.1875 10.3879 10.3879 10.7141 10.7141 11.4077 11.4077 k = 0.4210 0.4255 0.1581 ( 3334 PWs) bands (ev): -18.6254 -18.6254 -5.3321 -5.3321 -3.4616 -3.4616 -3.2762 -3.2762 -0.7851 -0.7851 -0.1629 -0.1629 -0.0957 -0.0957 -0.0076 -0.0076 0.2001 0.2001 0.5537 0.5537 0.6270 0.6270 0.7319 0.7319 0.8091 0.8091 0.9428 0.9428 1.0557 1.0557 1.1327 1.1327 6.2039 6.2039 7.4556 7.4556 8.1230 8.1230 8.1834 8.1834 9.1420 9.1420 10.1839 10.1839 10.3958 10.3958 10.8007 10.8007 11.3340 11.3340 k = 0.4138 0.4380 0.1724 ( 3334 PWs) bands (ev): -18.6250 -18.6250 -5.3339 -5.3339 -3.4640 -3.4640 -3.2815 -3.2815 -0.7727 -0.7727 -0.1656 -0.1656 -0.0892 -0.0892 -0.0029 -0.0029 0.1949 0.1949 0.5657 0.5657 0.6223 0.6223 0.7272 0.7272 0.8081 0.8081 0.9450 0.9450 1.0666 1.0666 1.1476 1.1476 6.0678 6.0678 7.4611 7.4611 8.0963 8.0963 8.1334 8.1334 9.2137 9.2137 10.1842 10.1842 10.4037 10.4037 10.8543 10.8543 11.3036 11.3036 k = 0.4066 0.4504 0.1868 ( 3324 PWs) bands (ev): -18.6246 -18.6246 -5.3358 -5.3358 -3.4671 -3.4671 -3.2864 -3.2864 -0.7597 -0.7597 -0.1683 -0.1683 -0.0823 -0.0823 0.0018 0.0018 0.1906 0.1906 0.5766 0.5766 0.6180 0.6180 0.7222 0.7222 0.8067 0.8067 0.9452 0.9452 1.0781 1.0781 1.1659 1.1659 5.9337 5.9337 7.4668 7.4668 8.0313 8.0313 8.1149 8.1149 9.2852 9.2852 10.1885 10.1885 10.4112 10.4112 10.8573 10.8573 11.3333 11.3333 k = 0.3994 0.4629 0.2012 ( 3324 PWs) bands (ev): -18.6242 -18.6242 -5.3378 -5.3378 -3.4707 -3.4707 -3.2908 -3.2908 -0.7462 -0.7462 -0.1711 -0.1711 -0.0750 -0.0750 0.0064 0.0064 0.1873 0.1873 0.5859 0.5859 0.6146 0.6146 0.7169 0.7169 0.8049 0.8049 0.9433 0.9433 1.0915 1.0915 1.1865 1.1865 5.8023 5.8023 7.4727 7.4727 7.9565 7.9565 8.0999 8.0999 9.3568 9.3568 10.1967 10.1967 10.4177 10.4177 10.8210 10.8210 11.4105 11.4105 k = 0.3922 0.4753 0.2155 ( 3328 PWs) bands (ev): -18.6238 -18.6238 -5.3399 -5.3399 -3.4749 -3.4749 -3.2946 -3.2946 -0.7322 -0.7322 -0.1741 -0.1741 -0.0674 -0.0674 0.0109 0.0109 0.1850 0.1850 0.5924 0.5924 0.6133 0.6133 0.7117 0.7117 0.8027 0.8027 0.9391 0.9391 1.1076 1.1076 1.2086 1.2086 5.6740 5.6740 7.4787 7.4787 7.8782 7.8782 8.0822 8.0822 9.4291 9.4291 10.2087 10.2087 10.4226 10.4226 10.7687 10.7687 11.5105 11.5105 k = 0.3851 0.4878 0.2299 ( 3344 PWs) bands (ev): -18.6234 -18.6234 -5.3421 -5.3421 -3.4798 -3.4798 -3.2978 -3.2978 -0.7178 -0.7178 -0.1770 -0.1770 -0.0595 -0.0595 0.0152 0.0152 0.1838 0.1838 0.5940 0.5940 0.6158 0.6158 0.7065 0.7065 0.8002 0.8002 0.9330 0.9330 1.1263 1.1263 1.2317 1.2317 5.5493 5.5493 7.4847 7.4847 7.7977 7.7977 8.0609 8.0609 9.5022 9.5022 10.2242 10.2242 10.4252 10.4252 10.7141 10.7141 11.6157 11.6157 k = 0.3779 0.5002 0.2443 ( 3340 PWs) bands (ev): -18.6230 -18.6230 -5.3443 -5.3443 -3.4852 -3.4852 -3.3004 -3.3004 -0.7032 -0.7032 -0.1801 -0.1801 -0.0515 -0.0515 0.0193 0.0193 0.1838 0.1838 0.5914 0.5914 0.6211 0.6211 0.7018 0.7018 0.7975 0.7975 0.9251 0.9251 1.1474 1.1474 1.2553 1.2553 5.4287 5.4287 7.4905 7.4905 7.7159 7.7159 8.0355 8.0355 9.5763 9.5763 10.2427 10.2427 10.4248 10.4248 10.6636 10.6636 11.7039 11.7039 k = 0.3707 0.5126 0.2586 ( 3336 PWs) bands (ev): -18.6225 -18.6225 -5.3466 -5.3466 -3.4910 -3.4910 -3.3023 -3.3023 -0.6884 -0.6884 -0.1831 -0.1831 -0.0433 -0.0433 0.0232 0.0232 0.1849 0.1849 0.5868 0.5868 0.6271 0.6271 0.6977 0.6977 0.7945 0.7945 0.9160 0.9160 1.1704 1.1704 1.2794 1.2794 5.3124 5.3124 7.4956 7.4956 7.6340 7.6340 8.0058 8.0058 9.6517 9.6517 10.2635 10.2635 10.4207 10.4207 10.6200 10.6200 11.7163 11.7163 k = 0.3635 0.5251 0.2730 ( 3340 PWs) bands (ev): -18.6221 -18.6221 -5.3488 -5.3488 -3.4973 -3.4973 -3.3036 -3.3036 -0.6735 -0.6735 -0.1862 -0.1862 -0.0351 -0.0351 0.0267 0.0267 0.1872 0.1872 0.5810 0.5810 0.6328 0.6328 0.6945 0.6945 0.7913 0.7913 0.9059 0.9059 1.1945 1.1945 1.3040 1.3040 5.2011 5.2011 7.4956 7.4956 7.5571 7.5571 7.9717 7.9717 9.7283 9.7283 10.2857 10.2857 10.4126 10.4126 10.5848 10.5848 11.6637 11.6637 k = 0.3563 0.5375 0.2874 ( 3332 PWs) bands (ev): -18.6217 -18.6217 -5.3511 -5.3511 -3.5038 -3.5038 -3.3043 -3.3043 -0.6586 -0.6586 -0.1894 -0.1894 -0.0269 -0.0269 0.0300 0.0300 0.1905 0.1905 0.5741 0.5741 0.6378 0.6378 0.6924 0.6924 0.7879 0.7879 0.8951 0.8951 1.2190 1.2190 1.3294 1.3294 5.0949 5.0949 7.4524 7.4524 7.5235 7.5235 7.9334 7.9334 9.8061 9.8061 10.3064 10.3064 10.4017 10.4017 10.5585 10.5585 11.6035 11.6035 k = 0.3491 0.5500 0.3017 ( 3336 PWs) bands (ev): -18.6213 -18.6213 -5.3534 -5.3534 -3.5105 -3.5105 -3.3046 -3.3046 -0.6437 -0.6437 -0.1926 -0.1926 -0.0189 -0.0189 0.0330 0.0330 0.1950 0.1950 0.5660 0.5660 0.6422 0.6422 0.6916 0.6916 0.7845 0.7845 0.8837 0.8837 1.2425 1.2425 1.3560 1.3560 4.9944 4.9944 7.3739 7.3739 7.5258 7.5258 7.8912 7.8912 9.8851 9.8851 10.3181 10.3181 10.3948 10.3948 10.5412 10.5412 11.5463 11.5463 k = 0.3420 0.5624 0.3161 ( 3336 PWs) bands (ev): -18.6209 -18.6209 -5.3556 -5.3556 -3.5171 -3.5171 -3.3045 -3.3045 -0.6290 -0.6290 -0.1958 -0.1958 -0.0110 -0.0110 0.0357 0.0357 0.2005 0.2005 0.5567 0.5567 0.6462 0.6462 0.6920 0.6920 0.7809 0.7809 0.8720 0.8720 1.2640 1.2640 1.3847 1.3847 4.9000 4.9000 7.2923 7.2923 7.5323 7.5323 7.8454 7.8454 9.9651 9.9651 10.3078 10.3078 10.4036 10.4036 10.5326 10.5326 11.4945 11.4945 k = 0.3348 0.5749 0.3305 ( 3338 PWs) bands (ev): -18.6205 -18.6205 -5.3578 -5.3578 -3.5238 -3.5238 -3.3041 -3.3041 -0.6145 -0.6145 -0.1990 -0.1990 -0.0034 -0.0034 0.0381 0.0381 0.2070 0.2070 0.5464 0.5464 0.6499 0.6499 0.6934 0.6934 0.7772 0.7772 0.8601 0.8601 1.2822 1.2822 1.4160 1.4160 4.8119 4.8119 7.2109 7.2109 7.5399 7.5399 7.7967 7.7967 10.0455 10.0455 10.2777 10.2777 10.4253 10.4253 10.5324 10.5324 11.4491 11.4491 k = 0.3276 0.5873 0.3448 ( 3331 PWs) bands (ev): -18.6201 -18.6201 -5.3599 -5.3599 -3.5302 -3.5302 -3.3033 -3.3033 -0.6003 -0.6003 -0.2022 -0.2022 0.0039 0.0039 0.0403 0.0403 0.2143 0.2143 0.5350 0.5350 0.6537 0.6537 0.6957 0.6957 0.7735 0.7735 0.8481 0.8481 1.2962 1.2962 1.4504 1.4504 4.7306 4.7306 7.1305 7.1305 7.5480 7.5480 7.7458 7.7458 10.1249 10.1249 10.2367 10.2367 10.4513 10.4513 10.5403 10.5403 11.4111 11.4111 k = 0.3204 0.5998 0.3592 ( 3327 PWs) bands (ev): -18.6198 -18.6198 -5.3618 -5.3618 -3.5363 -3.5363 -3.3024 -3.3024 -0.5866 -0.5866 -0.2055 -0.2055 0.0108 0.0108 0.0423 0.0423 0.2225 0.2225 0.5227 0.5227 0.6577 0.6577 0.6986 0.6986 0.7697 0.7697 0.8361 0.8361 1.3056 1.3056 1.4878 1.4878 4.6562 4.6562 7.0516 7.0516 7.5558 7.5558 7.6939 7.6939 10.1696 10.1696 10.2212 10.2212 10.4778 10.4778 10.5563 10.5563 11.3814 11.3814 k = 0.3132 0.6122 0.3736 ( 3327 PWs) bands (ev): -18.6195 -18.6195 -5.3637 -5.3637 -3.5421 -3.5421 -3.3014 -3.3014 -0.5732 -0.5732 -0.2089 -0.2089 0.0173 0.0173 0.0441 0.0441 0.2313 0.2313 0.5098 0.5098 0.6621 0.6621 0.7019 0.7019 0.7659 0.7659 0.8242 0.8242 1.3103 1.3103 1.5281 1.5281 4.5891 4.5891 6.9745 6.9745 7.5609 7.5609 7.6443 7.6443 10.1174 10.1174 10.2941 10.2941 10.5030 10.5030 10.5802 10.5802 11.3609 11.3609 k = 0.3060 0.6246 0.3879 ( 3321 PWs) bands (ev): -18.6192 -18.6192 -5.3653 -5.3653 -3.5474 -3.5474 -3.3003 -3.3003 -0.5605 -0.5605 -0.2123 -0.2123 0.0233 0.0233 0.0457 0.0457 0.2406 0.2406 0.4963 0.4963 0.6670 0.6670 0.7055 0.7055 0.7621 0.7621 0.8124 0.8124 1.3101 1.3101 1.5709 1.5709 4.5293 4.5293 6.8994 6.8994 7.5498 7.5498 7.6111 7.6111 10.0516 10.0516 10.3721 10.3721 10.5257 10.5257 10.6125 10.6125 11.3507 11.3507 k = 0.2988 0.6371 0.4023 ( 3325 PWs) bands (ev): -18.6189 -18.6189 -5.3669 -5.3669 -3.5522 -3.5522 -3.2992 -3.2992 -0.5483 -0.5483 -0.2157 -0.2157 0.0288 0.0288 0.0471 0.0471 0.2501 0.2501 0.4825 0.4825 0.6724 0.6724 0.7093 0.7093 0.7582 0.7582 0.8009 0.8009 1.3053 1.3053 1.6159 1.6159 4.4771 4.4771 6.8267 6.8267 7.5085 7.5085 7.6091 7.6091 9.9795 9.9795 10.4473 10.4473 10.5450 10.5450 10.6539 10.6539 11.3512 11.3512 k = 0.2917 0.6495 0.4167 ( 3339 PWs) bands (ev): -18.6187 -18.6187 -5.3682 -5.3682 -3.5565 -3.5565 -3.2980 -3.2980 -0.5369 -0.5369 -0.2193 -0.2193 0.0338 0.0338 0.0483 0.0483 0.2596 0.2596 0.4689 0.4689 0.6784 0.6784 0.7133 0.7133 0.7543 0.7543 0.7897 0.7897 1.2959 1.2959 1.6629 1.6629 4.4323 4.4323 6.7566 6.7566 7.4568 7.4568 7.6192 7.6192 9.9025 9.9025 10.5154 10.5154 10.5628 10.5628 10.7053 10.7053 11.3629 11.3629 k = 0.2917 0.6495 0.4167 ( 3339 PWs) bands (ev): -18.6187 -18.6187 -5.3682 -5.3682 -3.5565 -3.5565 -3.2980 -3.2980 -0.5369 -0.5369 -0.2193 -0.2193 0.0338 0.0338 0.0483 0.0483 0.2596 0.2596 0.4689 0.4689 0.6784 0.6784 0.7133 0.7133 0.7543 0.7543 0.7897 0.7897 1.2959 1.2959 1.6629 1.6629 4.4323 4.4323 6.7566 6.7566 7.4568 7.4568 7.6192 7.6192 9.9025 9.9025 10.5154 10.5154 10.5628 10.5628 10.7053 10.7053 11.3629 11.3629 k = 0.2722 0.6447 0.4222 ( 3335 PWs) bands (ev): -18.6186 -18.6186 -5.3686 -5.3686 -3.5580 -3.5580 -3.2976 -3.2976 -0.5326 -0.5326 -0.2208 -0.2208 0.0355 0.0355 0.0489 0.0489 0.2631 0.2631 0.4637 0.4637 0.6808 0.6808 0.7149 0.7149 0.7528 0.7528 0.7854 0.7854 1.2899 1.2899 1.6827 1.6827 4.4199 4.4199 6.7080 6.7080 7.4588 7.4588 7.6251 7.6251 9.8705 9.8705 10.4858 10.4858 10.6081 10.6081 10.7118 10.7118 11.4058 11.4058 k = 0.2528 0.6399 0.4278 ( 3336 PWs) bands (ev): -18.6186 -18.6186 -5.3690 -5.3690 -3.5593 -3.5593 -3.2971 -3.2971 -0.5281 -0.5281 -0.2225 -0.2225 0.0370 0.0370 0.0496 0.0496 0.2663 0.2663 0.4585 0.4585 0.6834 0.6834 0.7164 0.7164 0.7514 0.7514 0.7813 0.7813 1.2816 1.2816 1.7043 1.7043 4.4149 4.4149 6.6237 6.6237 7.4979 7.4979 7.6329 7.6329 9.8364 9.8364 10.4180 10.4180 10.6646 10.6646 10.6932 10.6932 11.5106 11.5106 k = 0.2333 0.6351 0.4333 ( 3334 PWs) bands (ev): -18.6185 -18.6185 -5.3694 -5.3694 -3.5607 -3.5607 -3.2966 -3.2966 -0.5236 -0.5236 -0.2244 -0.2244 0.0381 0.0381 0.0507 0.0507 0.2693 0.2693 0.4534 0.4534 0.6861 0.6861 0.7180 0.7180 0.7499 0.7499 0.7772 0.7772 1.2723 1.2723 1.7261 1.7261 4.4174 4.4174 6.5179 6.5179 7.5586 7.5586 7.6440 7.6440 9.8015 9.8015 10.3327 10.3327 10.6486 10.6486 10.7349 10.7349 11.6533 11.6533 k = 0.2139 0.6303 0.4389 ( 3339 PWs) bands (ev): -18.6184 -18.6184 -5.3698 -5.3698 -3.5619 -3.5619 -3.2961 -3.2961 -0.5191 -0.5191 -0.2264 -0.2264 0.0389 0.0389 0.0520 0.0520 0.2722 0.2722 0.4485 0.4485 0.6888 0.6888 0.7195 0.7195 0.7485 0.7485 0.7733 0.7733 1.2625 1.2625 1.7473 1.7473 4.4276 4.4276 6.4009 6.4009 7.6183 7.6183 7.6707 7.6707 9.7666 9.7666 10.2346 10.2346 10.6122 10.6122 10.7969 10.7969 11.7451 11.7451 k = 0.1944 0.6255 0.4445 ( 3330 PWs) bands (ev): -18.6184 -18.6184 -5.3701 -5.3701 -3.5630 -3.5630 -3.2956 -3.2956 -0.5147 -0.5147 -0.2286 -0.2286 0.0394 0.0394 0.0535 0.0535 0.2748 0.2748 0.4437 0.4437 0.6916 0.6916 0.7210 0.7210 0.7470 0.7470 0.7695 0.7695 1.2529 1.2529 1.7672 1.7672 4.4455 4.4455 6.2790 6.2790 7.6432 7.6432 7.7405 7.7405 9.7326 9.7326 10.1282 10.1282 10.5787 10.5787 10.8599 10.8599 11.6963 11.6963 k = 0.1750 0.6207 0.4500 ( 3335 PWs) bands (ev): -18.6183 -18.6183 -5.3703 -5.3703 -3.5640 -3.5640 -3.2951 -3.2951 -0.5103 -0.5103 -0.2308 -0.2308 0.0398 0.0398 0.0551 0.0551 0.2773 0.2773 0.4392 0.4392 0.6944 0.6944 0.7225 0.7225 0.7456 0.7456 0.7658 0.7658 1.2437 1.2437 1.7853 1.7853 4.4710 4.4710 6.1557 6.1557 7.6547 7.6547 7.8283 7.8283 9.6997 9.6997 10.0175 10.0175 10.5492 10.5492 10.9230 10.9230 11.6464 11.6464 k = 0.1556 0.6158 0.4556 ( 3333 PWs) bands (ev): -18.6183 -18.6183 -5.3706 -5.3706 -3.5649 -3.5649 -3.2946 -3.2946 -0.5062 -0.5062 -0.2330 -0.2330 0.0399 0.0399 0.0567 0.0567 0.2795 0.2795 0.4349 0.4349 0.6973 0.6973 0.7239 0.7239 0.7441 0.7441 0.7623 0.7623 1.2353 1.2353 1.8014 1.8014 4.5038 4.5038 6.0334 6.0334 7.6638 7.6638 7.9209 7.9209 9.6680 9.6680 9.9059 9.9059 10.5235 10.5235 10.9853 10.9853 11.6002 11.6002 k = 0.1361 0.6110 0.4611 ( 3335 PWs) bands (ev): -18.6182 -18.6182 -5.3708 -5.3708 -3.5658 -3.5658 -3.2941 -3.2941 -0.5022 -0.5022 -0.2352 -0.2352 0.0400 0.0400 0.0582 0.0582 0.2816 0.2816 0.4310 0.4310 0.7001 0.7001 0.7252 0.7252 0.7426 0.7426 0.7590 0.7590 1.2277 1.2277 1.8154 1.8154 4.5437 4.5437 5.9134 5.9134 7.6719 7.6719 8.0154 8.0154 9.6364 9.6364 9.7973 9.7973 10.5013 10.5013 11.0458 11.0458 11.5585 11.5585 k = 0.1167 0.6062 0.4667 ( 3336 PWs) bands (ev): -18.6182 -18.6182 -5.3709 -5.3709 -3.5665 -3.5665 -3.2937 -3.2937 -0.4986 -0.4986 -0.2372 -0.2372 0.0400 0.0400 0.0597 0.0597 0.2835 0.2835 0.4274 0.4274 0.7030 0.7030 0.7265 0.7265 0.7410 0.7410 0.7560 0.7560 1.2210 1.2210 1.8273 1.8273 4.5899 4.5899 5.7971 5.7971 7.6791 7.6791 8.1099 8.1099 9.5987 9.5987 9.6996 9.6996 10.4824 10.4824 11.1030 11.1030 11.5217 11.5217 k = 0.0972 0.6014 0.4722 ( 3337 PWs) bands (ev): -18.6182 -18.6182 -5.3711 -5.3711 -3.5671 -3.5671 -3.2933 -3.2933 -0.4954 -0.4954 -0.2391 -0.2391 0.0400 0.0400 0.0610 0.0610 0.2852 0.2852 0.4242 0.4242 0.7057 0.7057 0.7277 0.7277 0.7394 0.7394 0.7532 0.7532 1.2153 1.2153 1.8370 1.8370 4.6415 4.6415 5.6860 5.6860 7.6855 7.6855 8.2029 8.2029 9.5355 9.5355 9.6347 9.6347 10.4665 10.4665 11.1557 11.1557 11.4901 11.4901 k = 0.0778 0.5966 0.4778 ( 3335 PWs) bands (ev): -18.6182 -18.6182 -5.3712 -5.3712 -3.5676 -3.5676 -3.2930 -3.2930 -0.4927 -0.4927 -0.2407 -0.2407 0.0400 0.0400 0.0621 0.0621 0.2867 0.2867 0.4216 0.4216 0.7083 0.7083 0.7288 0.7288 0.7378 0.7378 0.7509 0.7509 1.2106 1.2106 1.8448 1.8448 4.6969 4.6969 5.5817 5.5817 7.6909 7.6909 8.2921 8.2921 9.4483 9.4483 9.6033 9.6033 10.4536 10.4536 11.2021 11.2021 11.4640 11.4640 k = 0.0583 0.5918 0.4833 ( 3334 PWs) bands (ev): -18.6181 -18.6181 -5.3713 -5.3713 -3.5680 -3.5680 -3.2927 -3.2927 -0.4904 -0.4904 -0.2421 -0.2421 0.0399 0.0399 0.0630 0.0630 0.2878 0.2878 0.4194 0.4194 0.7107 0.7107 0.7298 0.7298 0.7362 0.7362 0.7489 0.7489 1.2069 1.2069 1.8506 1.8506 4.7536 4.7536 5.4870 5.4870 7.6952 7.6952 8.3743 8.3743 9.3615 9.3615 9.5849 9.5849 10.4436 10.4436 11.2405 11.2405 11.4435 11.4435 k = 0.0389 0.5870 0.4889 ( 3334 PWs) bands (ev): -18.6181 -18.6181 -5.3714 -5.3714 -3.5683 -3.5683 -3.2925 -3.2925 -0.4888 -0.4888 -0.2431 -0.2431 0.0399 0.0399 0.0636 0.0636 0.2887 0.2887 0.4179 0.4179 0.7127 0.7127 0.7306 0.7306 0.7347 0.7347 0.7475 0.7475 1.2043 1.2043 1.8547 1.8547 4.8066 4.8066 5.4067 5.4067 7.6984 7.6984 8.4439 8.4439 9.2871 9.2871 9.5731 9.5731 10.4365 10.4365 11.2694 11.2694 11.4288 11.4288 k = 0.0194 0.5822 0.4945 ( 3336 PWs) bands (ev): -18.6181 -18.6181 -5.3714 -5.3714 -3.5685 -3.5685 -3.2924 -3.2924 -0.4878 -0.4878 -0.2437 -0.2437 0.0399 0.0399 0.0640 0.0640 0.2892 0.2892 0.4169 0.4169 0.7140 0.7140 0.7312 0.7312 0.7335 0.7335 0.7466 0.7466 1.2027 1.2027 1.8572 1.8572 4.8473 4.8473 5.3497 5.3497 7.7003 7.7003 8.4925 8.4925 9.2353 9.2353 9.5663 9.5663 10.4322 10.4322 11.2874 11.2874 11.4198 11.4198 k = 0.0000 0.5774 0.5000 ( 3332 PWs) bands (ev): -18.6181 -18.6181 -5.3714 -5.3714 -3.5685 -3.5685 -3.2924 -3.2924 -0.4875 -0.4875 -0.2439 -0.2439 0.0399 0.0399 0.0641 0.0641 0.2894 0.2894 0.4166 0.4166 0.7145 0.7145 0.7315 0.7315 0.7330 0.7330 0.7463 0.7463 1.2022 1.2022 1.8580 1.8580 4.8633 4.8633 5.3283 5.3283 7.7010 7.7010 8.5104 8.5104 9.2164 9.2164 9.5640 9.5640 10.4308 10.4308 11.2935 11.2935 11.4168 11.4168 k = 0.0000 0.5774 0.5000 ( 3332 PWs) bands (ev): -18.6181 -18.6181 -5.3714 -5.3714 -3.5685 -3.5685 -3.2924 -3.2924 -0.4875 -0.4875 -0.2439 -0.2439 0.0399 0.0399 0.0641 0.0641 0.2894 0.2894 0.4166 0.4166 0.7145 0.7145 0.7315 0.7315 0.7330 0.7330 0.7463 0.7463 1.2022 1.2022 1.8580 1.8580 4.8633 4.8633 5.3283 5.3283 7.7010 7.7010 8.5104 8.5104 9.2164 9.2164 9.5640 9.5640 10.4308 10.4308 11.2935 11.2935 11.4168 11.4168 k = 0.0074 0.5646 0.5147 ( 3334 PWs) bands (ev): -18.6181 -18.6181 -5.3714 -5.3714 -3.5683 -3.5683 -3.2927 -3.2927 -0.4880 -0.4880 -0.2438 -0.2438 0.0396 0.0396 0.0638 0.0638 0.2893 0.2893 0.4174 0.4174 0.7137 0.7137 0.7269 0.7269 0.7382 0.7382 0.7469 0.7469 1.2023 1.2023 1.8590 1.8590 4.8631 4.8631 5.3298 5.3298 7.6992 7.6992 8.5055 8.5055 9.2093 9.2093 9.5388 9.5388 10.4674 10.4674 11.2923 11.2923 11.4260 11.4260 k = 0.0147 0.5519 0.5294 ( 3338 PWs) bands (ev): -18.6181 -18.6181 -5.3715 -5.3715 -3.5675 -3.5675 -3.2938 -3.2938 -0.4897 -0.4897 -0.2434 -0.2434 0.0387 0.0387 0.0628 0.0628 0.2889 0.2889 0.4197 0.4197 0.7111 0.7111 0.7226 0.7226 0.7442 0.7442 0.7486 0.7486 1.2025 1.2025 1.8622 1.8622 4.8625 4.8625 5.3341 5.3341 7.6939 7.6939 8.4913 8.4913 9.1830 9.1830 9.4807 9.4807 10.5646 10.5646 11.2908 11.2908 11.4513 11.4513 k = 0.0221 0.5392 0.5441 ( 3338 PWs) bands (ev): -18.6180 -18.6180 -5.3715 -5.3715 -3.5663 -3.5663 -3.2955 -3.2955 -0.4924 -0.4924 -0.2429 -0.2429 0.0373 0.0373 0.0612 0.0612 0.2884 0.2884 0.4235 0.4235 0.7070 0.7070 0.7194 0.7194 0.7493 0.7493 0.7524 0.7524 1.2028 1.2028 1.8675 1.8675 4.8615 4.8615 5.3411 5.3411 7.6850 7.6850 8.4679 8.4679 9.1244 9.1244 9.4249 9.4249 10.7001 10.7001 11.2923 11.2923 11.4887 11.4887 k = 0.0294 0.5264 0.5588 ( 3344 PWs) bands (ev): -18.6178 -18.6178 -5.3716 -5.3716 -3.5646 -3.5646 -3.2979 -3.2979 -0.4961 -0.4961 -0.2422 -0.2422 0.0353 0.0353 0.0590 0.0590 0.2879 0.2879 0.4286 0.4286 0.7021 0.7021 0.7169 0.7169 0.7529 0.7529 0.7585 0.7585 1.2032 1.2032 1.8748 1.8748 4.8603 4.8603 5.3509 5.3509 7.6726 7.6726 8.4361 8.4361 9.0279 9.0279 9.3931 9.3931 10.8581 10.8581 11.2989 11.2989 11.5354 11.5354 k = 0.0368 0.5137 0.5735 ( 3344 PWs) bands (ev): -18.6177 -18.6177 -5.3717 -5.3717 -3.5624 -3.5624 -3.3009 -3.3009 -0.5008 -0.5008 -0.2414 -0.2414 0.0328 0.0328 0.0563 0.0563 0.2876 0.2876 0.4346 0.4346 0.6967 0.6967 0.7147 0.7147 0.7566 0.7566 0.7651 0.7651 1.2038 1.2038 1.8842 1.8842 4.8588 4.8588 5.3631 5.3631 7.6567 7.6567 8.3968 8.3968 8.9053 8.9053 9.3820 9.3820 11.0295 11.0295 11.3117 11.3117 11.5895 11.5895 k = 0.0441 0.5009 0.5882 ( 3344 PWs) bands (ev): -18.6175 -18.6175 -5.3719 -5.3719 -3.5598 -3.5598 -3.3045 -3.3045 -0.5064 -0.5064 -0.2405 -0.2405 0.0298 0.0298 0.0531 0.0531 0.2875 0.2875 0.4415 0.4415 0.6914 0.6914 0.7127 0.7127 0.7606 0.7606 0.7719 0.7719 1.2044 1.2044 1.8957 1.8957 4.8573 4.8573 5.3775 5.3775 7.6371 7.6371 8.3510 8.3510 8.7704 8.7704 9.3828 9.3828 11.2084 11.2084 11.3318 11.3318 11.6495 11.6495 k = 0.0515 0.4882 0.6030 ( 3342 PWs) bands (ev): -18.6172 -18.6172 -5.3720 -5.3720 -3.5567 -3.5567 -3.3087 -3.3087 -0.5129 -0.5129 -0.2396 -0.2396 0.0264 0.0264 0.0496 0.0496 0.2878 0.2878 0.4490 0.4490 0.6860 0.6860 0.7108 0.7108 0.7650 0.7650 0.7787 0.7787 1.2052 1.2052 1.9092 1.9092 4.8557 4.8557 5.3939 5.3939 7.6139 7.6139 8.2996 8.2996 8.6311 8.6311 9.3902 9.3902 11.3455 11.3455 11.4052 11.4052 11.7143 11.7143 k = 0.0588 0.4755 0.6177 ( 3340 PWs) bands (ev): -18.6170 -18.6170 -5.3723 -5.3723 -3.5532 -3.5532 -3.3133 -3.3133 -0.5202 -0.5202 -0.2389 -0.2389 0.0225 0.0225 0.0457 0.0457 0.2887 0.2887 0.4569 0.4569 0.6808 0.6808 0.7090 0.7090 0.7697 0.7697 0.7855 0.7855 1.2060 1.2060 1.9247 1.9247 4.8544 4.8544 5.4118 5.4118 7.5869 7.5869 8.2437 8.2437 8.4919 8.4919 9.4016 9.4016 11.3799 11.3799 11.5904 11.5904 11.7831 11.7831 k = 0.0662 0.4627 0.6324 ( 3336 PWs) bands (ev): -18.6167 -18.6167 -5.3725 -5.3725 -3.5493 -3.5493 -3.3185 -3.3185 -0.5282 -0.5282 -0.2382 -0.2382 0.0184 0.0184 0.0415 0.0415 0.2901 0.2901 0.4651 0.4651 0.6758 0.6758 0.7073 0.7073 0.7747 0.7747 0.7923 0.7923 1.2069 1.2069 1.9421 1.9421 4.8534 4.8534 5.4309 5.4309 7.5560 7.5560 8.1838 8.1838 8.3560 8.3560 9.4156 9.4156 11.4144 11.4144 11.7820 11.7820 11.8559 11.8559 k = 0.0735 0.4500 0.6471 ( 3336 PWs) bands (ev): -18.6163 -18.6163 -5.3728 -5.3728 -3.5451 -3.5451 -3.3240 -3.3240 -0.5368 -0.5368 -0.2378 -0.2378 0.0140 0.0140 0.0372 0.0372 0.2921 0.2921 0.4733 0.4733 0.6710 0.6710 0.7056 0.7056 0.7800 0.7800 0.7990 0.7990 1.2079 1.2079 1.9614 1.9614 4.8528 4.8528 5.4506 5.4506 7.5210 7.5210 8.1189 8.1189 8.2272 8.2272 9.4312 9.4312 11.4523 11.4523 11.9247 11.9247 11.9819 11.9819 k = 0.0809 0.4373 0.6618 ( 3344 PWs) bands (ev): -18.6160 -18.6160 -5.3731 -5.3731 -3.5405 -3.5405 -3.3299 -3.3299 -0.5460 -0.5460 -0.2376 -0.2376 0.0094 0.0094 0.0327 0.0327 0.2947 0.2947 0.4815 0.4815 0.6664 0.6664 0.7041 0.7041 0.7855 0.7855 0.8057 0.8057 1.2088 1.2088 1.9825 1.9825 4.8529 4.8529 5.4702 5.4702 7.4818 7.4818 8.0417 8.0417 8.1154 8.1154 9.4475 9.4475 11.4932 11.4932 12.0018 12.0018 12.1750 12.1750 k = 0.0882 0.4245 0.6765 ( 3340 PWs) bands (ev): -18.6156 -18.6156 -5.3734 -5.3734 -3.5357 -3.5357 -3.3360 -3.3360 -0.5557 -0.5557 -0.2377 -0.2377 0.0047 0.0047 0.0280 0.0280 0.2979 0.2979 0.4896 0.4896 0.6620 0.6620 0.7026 0.7026 0.7911 0.7911 0.8122 0.8122 1.2098 1.2098 2.0054 2.0054 4.8537 4.8537 5.4891 5.4891 7.4381 7.4381 7.9413 7.9413 8.0339 8.0339 9.4639 9.4639 11.5366 11.5366 12.0783 12.0783 12.3660 12.3660 k = 0.0956 0.4118 0.6912 ( 3336 PWs) bands (ev): -18.6152 -18.6152 -5.3738 -5.3738 -3.5305 -3.5305 -3.3424 -3.3424 -0.5658 -0.5658 -0.2381 -0.2381 -0.0001 -0.0001 0.0233 0.0233 0.3017 0.3017 0.4975 0.4975 0.6579 0.6579 0.7011 0.7011 0.7970 0.7970 0.8186 0.8186 1.2109 1.2109 2.0300 2.0300 4.8555 4.8555 5.5065 5.5065 7.3898 7.3898 7.8322 7.8322 7.9702 7.9702 9.4795 9.4795 11.5818 11.5818 12.1550 12.1550 12.5351 12.5351 k = 0.1029 0.3991 0.7059 ( 3342 PWs) bands (ev): -18.6148 -18.6148 -5.3742 -5.3742 -3.5252 -3.5252 -3.3489 -3.3489 -0.5762 -0.5762 -0.2387 -0.2387 -0.0047 -0.0047 0.0185 0.0185 0.3060 0.3060 0.5050 0.5050 0.6541 0.6541 0.6998 0.6998 0.8030 0.8030 0.8249 0.8249 1.2119 1.2119 2.0561 2.0561 4.8584 4.8584 5.5214 5.5214 7.3370 7.3370 7.7269 7.7269 7.9134 7.9134 9.4937 9.4937 11.6284 11.6284 12.2315 12.2315 12.5722 12.5722 k = 0.1103 0.3863 0.7206 ( 3334 PWs) bands (ev): -18.6144 -18.6144 -5.3747 -5.3747 -3.5197 -3.5197 -3.3555 -3.3555 -0.5869 -0.5869 -0.2397 -0.2397 -0.0093 -0.0093 0.0136 0.0136 0.3108 0.3108 0.5121 0.5121 0.6506 0.6506 0.6984 0.6984 0.8091 0.8091 0.8309 0.8309 1.2129 1.2129 2.0838 2.0838 4.8625 4.8625 5.5328 5.5328 7.2800 7.2800 7.6296 7.6296 7.8614 7.8614 9.5056 9.5056 11.6757 11.6757 12.3070 12.3070 12.5008 12.5008 k = 0.1176 0.3736 0.7353 ( 3332 PWs) bands (ev): -18.6140 -18.6140 -5.3752 -5.3752 -3.5142 -3.5142 -3.3621 -3.3621 -0.5977 -0.5977 -0.2409 -0.2409 -0.0138 -0.0138 0.0088 0.0088 0.3161 0.3161 0.5187 0.5187 0.6474 0.6474 0.6971 0.6971 0.8152 0.8152 0.8368 0.8368 1.2139 1.2139 2.1128 2.1128 4.8679 4.8679 5.5398 5.5398 7.2191 7.2191 7.5421 7.5421 7.8134 7.8134 9.5144 9.5144 11.7234 11.7234 12.3744 12.3744 12.4288 12.4288 k = 0.1250 0.3608 0.7500 ( 3330 PWs) bands (ev): -18.6136 -18.6136 -5.3757 -5.3757 -3.5085 -3.5085 -3.3686 -3.3686 -0.6087 -0.6087 -0.2424 -0.2424 -0.0181 -0.0181 0.0039 0.0039 0.3218 0.3218 0.5248 0.5248 0.6445 0.6445 0.6958 0.6958 0.8213 0.8213 0.8424 0.8424 1.2148 1.2148 2.1430 2.1430 4.8747 4.8747 5.5413 5.5413 7.1549 7.1549 7.4657 7.4657 7.7693 7.7693 9.5194 9.5194 11.7711 11.7711 12.3397 12.3397 12.4642 12.4642 k = 0.1324 0.3481 0.7647 ( 3332 PWs) bands (ev): -18.6132 -18.6132 -5.3763 -5.3763 -3.5029 -3.5029 -3.3750 -3.3750 -0.6197 -0.6197 -0.2441 -0.2441 -0.0222 -0.0222 -0.0009 -0.0009 0.3279 0.3279 0.5303 0.5303 0.6421 0.6421 0.6946 0.6946 0.8274 0.8274 0.8478 0.8478 1.2158 1.2158 2.1743 2.1743 4.8829 4.8829 5.5366 5.5366 7.0882 7.0882 7.4014 7.4014 7.7289 7.7289 9.5198 9.5198 11.8186 11.8186 12.2775 12.2775 12.5355 12.5355 k = 0.1397 0.3354 0.7794 ( 3332 PWs) bands (ev): -18.6128 -18.6128 -5.3768 -5.3768 -3.4973 -3.4973 -3.3812 -3.3812 -0.6305 -0.6305 -0.2459 -0.2459 -0.0260 -0.0260 -0.0055 -0.0055 0.3342 0.3342 0.5352 0.5352 0.6401 0.6401 0.6933 0.6933 0.8334 0.8334 0.8529 0.8529 1.2167 1.2167 2.2065 2.2065 4.8926 4.8926 5.5251 5.5251 7.0198 7.0198 7.3497 7.3497 7.6920 7.6920 9.5151 9.5151 11.8656 11.8656 12.2247 12.2247 12.6063 12.6063 k = 0.1471 0.3226 0.7941 ( 3334 PWs) bands (ev): -18.6124 -18.6124 -5.3774 -5.3774 -3.4919 -3.4919 -3.3871 -3.3871 -0.6412 -0.6412 -0.2479 -0.2479 -0.0297 -0.0297 -0.0101 -0.0101 0.3408 0.3408 0.5394 0.5394 0.6386 0.6386 0.6920 0.6920 0.8393 0.8393 0.8578 0.8578 1.2175 1.2175 2.2393 2.2393 4.9038 4.9038 5.5067 5.5067 6.9504 6.9504 7.3108 7.3108 7.6582 7.6582 9.5048 9.5048 11.9120 11.9120 12.1833 12.1833 12.6749 12.6749 k = 0.1544 0.3099 0.8088 ( 3332 PWs) bands (ev): -18.6120 -18.6120 -5.3780 -5.3780 -3.4867 -3.4867 -3.3927 -3.3927 -0.6517 -0.6517 -0.2499 -0.2499 -0.0330 -0.0330 -0.0146 -0.0146 0.3474 0.3474 0.5428 0.5428 0.6375 0.6375 0.6907 0.6907 0.8450 0.8450 0.8623 0.8623 1.2183 1.2183 2.2725 2.2725 4.9164 4.9164 5.4816 5.4816 6.8809 6.8809 7.2844 7.2844 7.6273 7.6273 9.4888 9.4888 11.9576 11.9576 12.1538 12.1538 12.7403 12.7403 k = 0.1618 0.2972 0.8235 ( 3330 PWs) bands (ev): -18.6116 -18.6116 -5.3786 -5.3786 -3.4818 -3.4818 -3.3978 -3.3978 -0.6618 -0.6618 -0.2520 -0.2520 -0.0362 -0.0362 -0.0189 -0.0189 0.3542 0.3542 0.5455 0.5455 0.6370 0.6370 0.6894 0.6894 0.8504 0.8504 0.8666 0.8666 1.2190 1.2190 2.3058 2.3058 4.9303 4.9303 5.4506 5.4506 6.8121 6.8121 7.2696 7.2696 7.5993 7.5993 9.4672 9.4672 12.0024 12.0024 12.1362 12.1362 12.8018 12.8018 k = 0.1691 0.2844 0.8383 ( 3330 PWs) bands (ev): -18.6112 -18.6112 -5.3792 -5.3792 -3.4773 -3.4773 -3.4024 -3.4024 -0.6715 -0.6715 -0.2542 -0.2542 -0.0390 -0.0390 -0.0230 -0.0230 0.3608 0.3608 0.5475 0.5475 0.6369 0.6369 0.6880 0.6880 0.8556 0.8556 0.8705 0.8705 1.2197 1.2197 2.3388 2.3388 4.9454 4.9454 5.4147 5.4147 6.7446 6.7446 7.2652 7.2652 7.5738 7.5738 9.4404 9.4404 12.0460 12.0460 12.1300 12.1300 12.8585 12.8585 k = 0.1765 0.2717 0.8530 ( 3332 PWs) bands (ev): -18.6109 -18.6109 -5.3798 -5.3798 -3.4733 -3.4733 -3.4064 -3.4064 -0.6807 -0.6807 -0.2562 -0.2562 -0.0416 -0.0416 -0.0269 -0.0269 0.3674 0.3674 0.5489 0.5489 0.6373 0.6373 0.6867 0.6867 0.8605 0.8605 0.8740 0.8740 1.2203 1.2203 2.3713 2.3713 4.9615 4.9615 5.3753 5.3753 6.6793 6.6793 7.2697 7.2697 7.5510 7.5510 9.4091 9.4091 12.0878 12.0878 12.1351 12.1351 12.9095 12.9095 k = 0.1838 0.2590 0.8677 ( 3328 PWs) bands (ev): -18.6105 -18.6105 -5.3803 -5.3803 -3.4699 -3.4699 -3.4098 -3.4098 -0.6893 -0.6893 -0.2582 -0.2582 -0.0439 -0.0439 -0.0305 -0.0305 0.3738 0.3738 0.5496 0.5496 0.6382 0.6382 0.6852 0.6852 0.8651 0.8651 0.8773 0.8773 1.2209 1.2209 2.4029 2.4029 4.9782 4.9782 5.3339 5.3339 6.6168 6.6168 7.2813 7.2813 7.5306 7.5306 9.3744 9.3744 12.1260 12.1260 12.1518 12.1518 12.9539 12.9539 k = 0.1912 0.2462 0.8824 ( 3326 PWs) bands (ev): -18.6102 -18.6102 -5.3808 -5.3808 -3.4671 -3.4671 -3.4125 -3.4125 -0.6972 -0.6972 -0.2601 -0.2601 -0.0459 -0.0459 -0.0339 -0.0339 0.3798 0.3798 0.5498 0.5498 0.6393 0.6393 0.6838 0.6838 0.8693 0.8693 0.8801 0.8801 1.2214 1.2214 2.4330 2.4330 4.9952 4.9952 5.2920 5.2920 6.5579 6.5579 7.2981 7.2981 7.5129 7.5129 9.3374 9.3374 12.1577 12.1577 12.1813 12.1813 12.9910 12.9910 k = 0.1985 0.2335 0.8971 ( 3328 PWs) bands (ev): -18.6100 -18.6100 -5.3813 -5.3813 -3.4650 -3.4650 -3.4144 -3.4144 -0.7044 -0.7044 -0.2618 -0.2618 -0.0476 -0.0476 -0.0371 -0.0371 0.3855 0.3855 0.5497 0.5497 0.6407 0.6407 0.6824 0.6824 0.8731 0.8731 0.8826 0.8826 1.2219 1.2219 2.4612 2.4612 5.0121 5.0121 5.2513 5.2513 6.5032 6.5032 7.3182 7.3182 7.4978 7.4978 9.2995 9.2995 12.1874 12.1874 12.2170 12.2170 13.0204 13.0204 k = 0.2059 0.2207 0.9118 ( 3330 PWs) bands (ev): -18.6097 -18.6097 -5.3817 -5.3817 -3.4635 -3.4635 -3.4157 -3.4157 -0.7107 -0.7107 -0.2633 -0.2633 -0.0490 -0.0490 -0.0399 -0.0399 0.3907 0.3907 0.5492 0.5492 0.6423 0.6423 0.6809 0.6809 0.8765 0.8765 0.8847 0.8847 1.2223 1.2223 2.4870 2.4870 5.0283 5.0283 5.2132 5.2132 6.4536 6.4536 7.3395 7.3395 7.4856 7.4856 9.2621 9.2621 12.2188 12.2188 12.2525 12.2525 13.0422 13.0422 k = 0.2132 0.2080 0.9265 ( 3328 PWs) bands (ev): -18.6095 -18.6095 -5.3821 -5.3821 -3.4627 -3.4627 -3.4163 -3.4163 -0.7162 -0.7162 -0.2647 -0.2647 -0.0501 -0.0501 -0.0425 -0.0425 0.3953 0.3953 0.5485 0.5485 0.6439 0.6439 0.6796 0.6796 0.8795 0.8795 0.8864 0.8864 1.2226 1.2226 2.5100 2.5100 5.0430 5.0430 5.1791 5.1791 6.4097 6.4097 7.3599 7.3599 7.4767 7.4767 9.2269 9.2269 12.2509 12.2509 12.2861 12.2861 13.0569 13.0569 k = 0.2206 0.1953 0.9412 ( 3322 PWs) bands (ev): -18.6094 -18.6094 -5.3824 -5.3824 -3.4622 -3.4622 -3.4166 -3.4166 -0.7208 -0.7208 -0.2658 -0.2658 -0.0508 -0.0508 -0.0447 -0.0447 0.3992 0.3992 0.5478 0.5478 0.6454 0.6454 0.6783 0.6783 0.8821 0.8821 0.8877 0.8877 1.2229 1.2229 2.5296 2.5296 5.0553 5.0553 5.1505 5.1505 6.3724 6.3724 7.3772 7.3772 7.4715 7.4715 9.1954 9.1954 12.2815 12.2815 12.3166 12.3166 13.0657 13.0657 k = 0.2279 0.1825 0.9559 ( 3320 PWs) bands (ev): -18.6092 -18.6092 -5.3827 -5.3827 -3.4621 -3.4621 -3.4166 -3.4166 -0.7244 -0.7244 -0.2667 -0.2667 -0.0513 -0.0513 -0.0466 -0.0466 0.4024 0.4024 0.5472 0.5472 0.6468 0.6468 0.6771 0.6771 0.8842 0.8842 0.8886 0.8886 1.2231 1.2231 2.5453 2.5453 5.0639 5.0639 5.1290 5.1290 6.3424 6.3424 7.3897 7.3897 7.4704 7.4704 9.1690 9.1690 12.3080 12.3080 12.3429 12.3429 13.0700 13.0700 k = 0.2353 0.1698 0.9706 ( 3328 PWs) bands (ev): -18.6091 -18.6091 -5.3829 -5.3829 -3.4621 -3.4621 -3.4164 -3.4164 -0.7270 -0.7270 -0.2673 -0.2673 -0.0514 -0.0514 -0.0481 -0.0481 0.4047 0.4047 0.5466 0.5466 0.6479 0.6479 0.6762 0.6762 0.8859 0.8859 0.8891 0.8891 1.2233 1.2233 2.5569 2.5569 5.0675 5.0675 5.1161 5.1161 6.3204 6.3204 7.3970 7.3970 7.4722 7.4722 9.1491 9.1491 12.3283 12.3283 12.3637 12.3637 13.0716 13.0716 k = 0.2426 0.1571 0.9853 ( 3328 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4621 -3.4621 -3.4163 -3.4163 -0.7285 -0.7285 -0.2677 -0.2677 -0.0513 -0.0513 -0.0493 -0.0493 0.4061 0.4061 0.5462 0.5462 0.6487 0.6487 0.6756 0.6756 0.8870 0.8870 0.8893 0.8893 1.2234 1.2234 2.5640 2.5640 5.0671 5.0671 5.1110 5.1110 6.3070 6.3070 7.4004 7.4004 7.4748 7.4748 9.1367 9.1367 12.3410 12.3410 12.3772 12.3772 13.0718 13.0718 k = 0.2500 0.1443 1.0000 ( 3332 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4621 -3.4621 -3.4163 -3.4163 -0.7291 -0.7291 -0.2678 -0.2678 -0.0511 -0.0511 -0.0498 -0.0498 0.4066 0.4066 0.5461 0.5461 0.6489 0.6489 0.6754 0.6754 0.8874 0.8874 0.8893 0.8893 1.2234 1.2234 2.5663 2.5663 5.0662 5.0662 5.1100 5.1100 6.3025 6.3025 7.4013 7.4013 7.4760 7.4760 9.1324 9.1324 12.3453 12.3453 12.3819 12.3819 13.0718 13.0718 k = 0.2500 0.1443 1.0000 ( 3332 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4621 -3.4621 -3.4163 -3.4163 -0.7291 -0.7291 -0.2678 -0.2678 -0.0511 -0.0511 -0.0498 -0.0498 0.4066 0.4066 0.5461 0.5461 0.6489 0.6489 0.6754 0.6754 0.8874 0.8874 0.8893 0.8893 1.2234 1.2234 2.5663 2.5663 5.0662 5.0662 5.1100 5.1100 6.3025 6.3025 7.4013 7.4013 7.4760 7.4760 9.1324 9.1324 12.3453 12.3453 12.3819 12.3819 13.0718 13.0718 k = 0.2656 0.1534 0.9896 ( 3330 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4621 -3.4621 -3.4163 -3.4163 -0.7290 -0.7290 -0.2676 -0.2676 -0.0512 -0.0512 -0.0497 -0.0497 0.4064 0.4064 0.5461 0.5461 0.6487 0.6487 0.6756 0.6756 0.8868 0.8868 0.8898 0.8898 1.2229 1.2229 2.5666 2.5666 5.0652 5.0652 5.1117 5.1117 6.3012 6.3012 7.4003 7.4003 7.4767 7.4767 9.1392 9.1392 12.2686 12.2686 12.4593 12.4593 13.0484 13.0484 k = 0.2812 0.1624 0.9792 ( 3329 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4622 -3.4622 -3.4163 -3.4163 -0.7289 -0.7289 -0.2667 -0.2667 -0.0513 -0.0513 -0.0492 -0.0492 0.4058 0.4058 0.5462 0.5462 0.6483 0.6483 0.6760 0.6760 0.8858 0.8858 0.8904 0.8904 1.2215 1.2215 2.5669 2.5669 5.0632 5.0632 5.1163 5.1163 6.2971 6.2971 7.3969 7.3969 7.4791 7.4791 9.1592 9.1592 12.1793 12.1793 12.5496 12.5496 12.9853 12.9853 k = 0.2969 0.1714 0.9688 ( 3324 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4622 -3.4622 -3.4163 -3.4163 -0.7287 -0.7287 -0.2654 -0.2654 -0.0515 -0.0515 -0.0486 -0.0486 0.4048 0.4048 0.5464 0.5464 0.6476 0.6476 0.6766 0.6766 0.8847 0.8847 0.8911 0.8911 1.2193 1.2193 2.5670 2.5670 5.0622 5.0622 5.1229 5.1229 6.2899 6.2899 7.3910 7.3910 7.4836 7.4836 9.1913 9.1913 12.0934 12.0934 12.6306 12.6306 12.9003 12.9003 k = 0.3125 0.1804 0.9584 ( 3327 PWs) bands (ev): -18.6091 -18.6091 -5.3829 -5.3829 -3.4622 -3.4622 -3.4163 -3.4163 -0.7284 -0.7284 -0.2636 -0.2636 -0.0517 -0.0517 -0.0479 -0.0479 0.4034 0.4034 0.5466 0.5466 0.6468 0.6468 0.6774 0.6774 0.8836 0.8836 0.8916 0.8916 1.2166 1.2166 2.5662 2.5662 5.0635 5.0635 5.1306 5.1306 6.2796 6.2796 7.3828 7.3828 7.4903 7.4903 9.2344 9.2344 12.0118 12.0118 12.6660 12.6660 12.8407 12.8407 k = 0.3281 0.1894 0.9479 ( 3332 PWs) bands (ev): -18.6092 -18.6092 -5.3828 -5.3828 -3.4622 -3.4622 -3.4164 -3.4164 -0.7280 -0.7280 -0.2614 -0.2614 -0.0519 -0.0519 -0.0470 -0.0470 0.4017 0.4017 0.5468 0.5468 0.6458 0.6458 0.6782 0.6782 0.8824 0.8824 0.8919 0.8919 1.2136 1.2136 2.5641 2.5641 5.0684 5.0684 5.1391 5.1391 6.2665 6.2665 7.3726 7.3726 7.4989 7.4989 9.2868 9.2868 11.9349 11.9349 12.5916 12.5916 12.8786 12.8786 k = 0.3438 0.1985 0.9375 ( 3329 PWs) bands (ev): -18.6092 -18.6092 -5.3827 -5.3827 -3.4621 -3.4621 -3.4165 -3.4165 -0.7275 -0.7275 -0.2589 -0.2589 -0.0520 -0.0520 -0.0460 -0.0460 0.3996 0.3996 0.5472 0.5472 0.6448 0.6448 0.6792 0.6792 0.8812 0.8812 0.8921 0.8921 1.2106 1.2106 2.5604 2.5604 5.0774 5.0774 5.1481 5.1481 6.2509 6.2509 7.3611 7.3611 7.5091 7.5091 9.3467 9.3467 11.8630 11.8630 12.4712 12.4712 12.9561 12.9561 k = 0.3594 0.2075 0.9271 ( 3331 PWs) bands (ev): -18.6093 -18.6093 -5.3826 -5.3826 -3.4620 -3.4620 -3.4167 -3.4167 -0.7269 -0.7269 -0.2564 -0.2564 -0.0522 -0.0522 -0.0449 -0.0449 0.3972 0.3972 0.5476 0.5476 0.6438 0.6438 0.6801 0.6801 0.8800 0.8800 0.8921 0.8921 1.2078 1.2078 2.5545 2.5545 5.0911 5.0911 5.1573 5.1573 6.2336 6.2336 7.3487 7.3487 7.5207 7.5207 9.4122 9.4122 11.7966 11.7966 12.3418 12.3418 13.0402 13.0402 k = 0.3750 0.2165 0.9167 ( 3337 PWs) bands (ev): -18.6094 -18.6094 -5.3825 -5.3825 -3.4618 -3.4618 -3.4169 -3.4169 -0.7260 -0.7260 -0.2537 -0.2537 -0.0523 -0.0523 -0.0436 -0.0436 0.3946 0.3946 0.5481 0.5481 0.6428 0.6428 0.6810 0.6810 0.8789 0.8789 0.8918 0.8918 1.2054 1.2054 2.5461 2.5461 5.1097 5.1097 5.1667 5.1667 6.2152 6.2152 7.3358 7.3358 7.5335 7.5335 9.4812 9.4812 11.7358 11.7358 12.2122 12.2122 13.1255 13.1255 k = 0.3906 0.2255 0.9063 ( 3337 PWs) bands (ev): -18.6095 -18.6095 -5.3823 -5.3823 -3.4616 -3.4616 -3.4171 -3.4171 -0.7250 -0.7250 -0.2512 -0.2512 -0.0524 -0.0524 -0.0422 -0.0422 0.3917 0.3917 0.5487 0.5487 0.6418 0.6418 0.6818 0.6818 0.8778 0.8778 0.8914 0.8914 1.2036 1.2036 2.5351 2.5351 5.1331 5.1331 5.1764 5.1764 6.1963 6.1963 7.3225 7.3225 7.5472 7.5472 9.5515 9.5515 11.6809 11.6809 12.0866 12.0866 13.2107 13.2107 k = 0.4062 0.2345 0.8959 ( 3337 PWs) bands (ev): -18.6095 -18.6095 -5.3821 -5.3821 -3.4613 -3.4613 -3.4175 -3.4175 -0.7237 -0.7237 -0.2489 -0.2489 -0.0525 -0.0525 -0.0408 -0.0408 0.3887 0.3887 0.5494 0.5494 0.6409 0.6409 0.6826 0.6826 0.8767 0.8767 0.8909 0.8909 1.2026 1.2026 2.5213 2.5213 5.1601 5.1601 5.1874 5.1874 6.1778 6.1778 7.3090 7.3090 7.5617 7.5617 9.6207 9.6207 11.6322 11.6322 11.9682 11.9682 13.2955 13.2955 k = 0.4219 0.2436 0.8854 ( 3342 PWs) bands (ev): -18.6096 -18.6096 -5.3819 -5.3819 -3.4610 -3.4610 -3.4179 -3.4179 -0.7221 -0.7221 -0.2469 -0.2469 -0.0526 -0.0526 -0.0392 -0.0392 0.3856 0.3856 0.5501 0.5501 0.6401 0.6401 0.6833 0.6833 0.8757 0.8757 0.8901 0.8901 1.2026 1.2026 2.5046 2.5046 5.1843 5.1843 5.2056 5.2056 6.1605 6.1605 7.2954 7.2954 7.5768 7.5768 9.6862 9.6862 11.5899 11.5899 11.8599 11.8599 13.3796 13.3796 k = 0.4375 0.2526 0.8750 ( 3351 PWs) bands (ev): -18.6098 -18.6098 -5.3817 -5.3817 -3.4606 -3.4606 -3.4184 -3.4184 -0.7203 -0.7203 -0.2452 -0.2452 -0.0527 -0.0527 -0.0375 -0.0375 0.3824 0.3824 0.5509 0.5509 0.6393 0.6393 0.6839 0.6839 0.8748 0.8748 0.8891 0.8891 1.2035 1.2035 2.4851 2.4851 5.1975 5.1975 5.2389 5.2389 6.1450 6.1450 7.2818 7.2818 7.5922 7.5922 9.7450 9.7450 11.5543 11.5543 11.7646 11.7646 13.4621 13.4621 k = 0.4531 0.2616 0.8646 ( 3338 PWs) bands (ev): -18.6099 -18.6099 -5.3815 -5.3815 -3.4601 -3.4601 -3.4189 -3.4189 -0.7181 -0.7181 -0.2439 -0.2439 -0.0528 -0.0528 -0.0357 -0.0357 0.3791 0.3791 0.5518 0.5518 0.6387 0.6387 0.6845 0.6845 0.8738 0.8738 0.8879 0.8879 1.2056 1.2056 2.4630 2.4630 5.2070 5.2070 5.2792 5.2792 6.1321 6.1321 7.2683 7.2683 7.6078 7.6078 9.7942 9.7942 11.5256 11.5256 11.6854 11.6854 13.5406 13.5406 k = 0.4688 0.2706 0.8542 ( 3338 PWs) bands (ev): -18.6100 -18.6100 -5.3812 -5.3812 -3.4595 -3.4595 -3.4195 -3.4195 -0.7157 -0.7157 -0.2431 -0.2431 -0.0529 -0.0529 -0.0339 -0.0339 0.3759 0.3759 0.5527 0.5527 0.6381 0.6381 0.6849 0.6849 0.8730 0.8730 0.8866 0.8866 1.2086 1.2086 2.4384 2.4384 5.2155 5.2155 5.3229 5.3229 6.1226 6.1226 7.2550 7.2550 7.6233 7.6233 9.8308 9.8308 11.5038 11.5038 11.6253 11.6253 13.6092 13.6092 k = 0.4844 0.2796 0.8438 ( 3340 PWs) bands (ev): -18.6101 -18.6101 -5.3810 -5.3810 -3.4589 -3.4589 -3.4201 -3.4201 -0.7130 -0.7130 -0.2426 -0.2426 -0.0530 -0.0530 -0.0319 -0.0319 0.3728 0.3728 0.5536 0.5536 0.6375 0.6375 0.6853 0.6853 0.8722 0.8722 0.8851 0.8851 1.2127 1.2127 2.4119 2.4119 5.2235 5.2235 5.3683 5.3683 6.1171 6.1171 7.2422 7.2422 7.6386 7.6386 9.8525 9.8525 11.4893 11.4893 11.5867 11.5867 13.6548 13.6548 k = 0.5000 0.2887 0.8334 ( 3330 PWs) bands (ev): -18.6103 -18.6103 -5.3807 -5.3807 -3.4583 -3.4583 -3.4207 -3.4207 -0.7100 -0.7100 -0.2426 -0.2426 -0.0531 -0.0531 -0.0299 -0.0299 0.3697 0.3697 0.5546 0.5546 0.6371 0.6371 0.6857 0.6857 0.8713 0.8713 0.8834 0.8834 1.2176 1.2176 2.3837 2.3837 5.2311 5.2311 5.4141 5.4141 6.1165 6.1165 7.2302 7.2302 7.6535 7.6535 9.8581 9.8581 11.4821 11.4821 11.5710 11.5710 13.6629 13.6629 k = 0.5000 0.2887 0.8334 ( 3330 PWs) bands (ev): -18.6103 -18.6103 -5.3807 -5.3807 -3.4583 -3.4583 -3.4207 -3.4207 -0.7100 -0.7100 -0.2426 -0.2426 -0.0531 -0.0531 -0.0299 -0.0299 0.3697 0.3697 0.5546 0.5546 0.6371 0.6371 0.6857 0.6857 0.8713 0.8713 0.8834 0.8834 1.2176 1.2176 2.3837 2.3837 5.2311 5.2311 5.4141 5.4141 6.1165 6.1165 7.2302 7.2302 7.6535 7.6535 9.8581 9.8581 11.4821 11.4821 11.5710 11.5710 13.6629 13.6629 k = 0.5000 0.2887 0.8125 ( 3342 PWs) bands (ev): -18.6106 -18.6106 -5.3800 -5.3800 -3.4569 -3.4569 -3.4219 -3.4219 -0.7037 -0.7037 -0.2427 -0.2427 -0.0534 -0.0534 -0.0256 -0.0256 0.3633 0.3633 0.5566 0.5566 0.6362 0.6362 0.6864 0.6864 0.8697 0.8697 0.8799 0.8799 1.2283 1.2283 2.3247 2.3247 5.2471 5.2471 5.5081 5.5081 6.1198 6.1198 7.2087 7.2087 7.6845 7.6845 9.8535 9.8535 11.4751 11.4751 11.5581 11.5581 13.6400 13.6400 k = 0.5000 0.2887 0.7917 ( 3342 PWs) bands (ev): -18.6109 -18.6109 -5.3793 -5.3793 -3.4555 -3.4555 -3.4231 -3.4231 -0.6971 -0.6971 -0.2428 -0.2428 -0.0537 -0.0537 -0.0212 -0.0212 0.3567 0.3567 0.5585 0.5585 0.6354 0.6354 0.6872 0.6872 0.8677 0.8677 0.8763 0.8763 1.2396 1.2396 2.2634 2.2634 5.2650 5.2650 5.6079 5.6079 6.1213 6.1213 7.1907 7.1907 7.7190 7.7190 9.8500 9.8500 11.4677 11.4677 11.5364 11.5364 13.6161 13.6161 k = 0.5000 0.2887 0.7709 ( 3340 PWs) bands (ev): -18.6113 -18.6113 -5.3784 -5.3784 -3.4540 -3.4540 -3.4241 -3.4241 -0.6905 -0.6905 -0.2427 -0.2427 -0.0540 -0.0540 -0.0168 -0.0168 0.3499 0.3499 0.5605 0.5605 0.6347 0.6347 0.6882 0.6882 0.8652 0.8652 0.8730 0.8730 1.2511 1.2511 2.2007 2.2007 5.2850 5.2850 5.7127 5.7127 6.1204 6.1204 7.1777 7.1777 7.7569 7.7569 9.8480 9.8480 11.4593 11.4593 11.5066 11.5066 13.5846 13.5846 k = 0.5000 0.2887 0.7500 ( 3340 PWs) bands (ev): -18.6117 -18.6117 -5.3775 -5.3775 -3.4525 -3.4525 -3.4248 -3.4248 -0.6839 -0.6839 -0.2424 -0.2424 -0.0544 -0.0544 -0.0124 -0.0124 0.3429 0.3429 0.5623 0.5623 0.6341 0.6341 0.6894 0.6894 0.8619 0.8619 0.8703 0.8703 1.2626 1.2626 2.1373 2.1373 5.3070 5.3070 5.8216 5.8216 6.1171 6.1171 7.1708 7.1708 7.7982 7.7982 9.8480 9.8480 11.4443 11.4443 11.4750 11.4750 13.5275 13.5275 k = 0.5000 0.2887 0.7292 ( 3340 PWs) bands (ev): -18.6121 -18.6121 -5.3765 -5.3765 -3.4512 -3.4512 -3.4251 -3.4251 -0.6776 -0.6776 -0.2419 -0.2419 -0.0549 -0.0549 -0.0081 -0.0081 0.3359 0.3359 0.5639 0.5639 0.6338 0.6338 0.6909 0.6909 0.8578 0.8578 0.8684 0.8684 1.2738 1.2738 2.0736 2.0736 5.3310 5.3310 5.9338 5.9338 6.1111 6.1111 7.1709 7.1709 7.8429 7.8429 9.8504 9.8504 11.4069 11.4069 11.4585 11.4585 13.4186 13.4186 k = 0.5000 0.2887 0.7084 ( 3344 PWs) bands (ev): -18.6126 -18.6126 -5.3753 -5.3753 -3.4501 -3.4501 -3.4249 -3.4249 -0.6717 -0.6717 -0.2411 -0.2411 -0.0555 -0.0555 -0.0041 -0.0041 0.3289 0.3289 0.5654 0.5654 0.6337 0.6337 0.6928 0.6928 0.8531 0.8531 0.8670 0.8670 1.2844 1.2844 2.0103 2.0103 5.3572 5.3572 6.0484 6.0484 6.1030 6.1030 7.1782 7.1782 7.8908 7.8908 9.8557 9.8557 11.3547 11.3547 11.4513 11.4513 13.2827 13.2827 k = 0.5000 0.2887 0.6875 ( 3340 PWs) bands (ev): -18.6131 -18.6131 -5.3741 -5.3741 -3.4494 -3.4494 -3.4240 -3.4240 -0.6663 -0.6663 -0.2400 -0.2400 -0.0561 -0.0561 -0.0003 -0.0003 0.3218 0.3218 0.5666 0.5666 0.6339 0.6339 0.6951 0.6951 0.8480 0.8480 0.8661 0.8661 1.2941 1.2941 1.9477 1.9477 5.3856 5.3856 6.0923 6.0923 6.1658 6.1658 7.1931 7.1931 7.9419 7.9419 9.8644 9.8644 11.2958 11.2958 11.4468 11.4468 13.1356 13.1356 k = 0.5000 0.2887 0.6667 ( 3344 PWs) bands (ev): -18.6136 -18.6136 -5.3728 -5.3728 -3.4491 -3.4491 -3.4224 -3.4224 -0.6617 -0.6617 -0.2386 -0.2386 -0.0569 -0.0569 0.0031 0.0031 0.3147 0.3147 0.5676 0.5676 0.6343 0.6343 0.6978 0.6978 0.8427 0.8427 0.8656 0.8656 1.3026 1.3026 1.8863 1.8863 5.4161 5.4161 6.0815 6.0815 6.2836 6.2836 7.2151 7.2151 7.9962 7.9962 9.8769 9.8769 11.2331 11.2331 11.4440 11.4440 12.9815 12.9815 k = 0.5000 0.2887 0.6459 ( 3342 PWs) bands (ev): -18.6141 -18.6141 -5.3714 -5.3714 -3.4491 -3.4491 -3.4200 -3.4200 -0.6579 -0.6579 -0.2368 -0.2368 -0.0577 -0.0577 0.0062 0.0062 0.3076 0.3076 0.5684 0.5684 0.6350 0.6350 0.7011 0.7011 0.8371 0.8371 0.8654 0.8654 1.3096 1.3096 1.8263 1.8263 5.4489 5.4489 6.0704 6.0704 6.4022 6.4022 7.2440 7.2440 8.0536 8.0536 9.8938 9.8938 11.1682 11.1682 11.4428 11.4428 12.8222 12.8222 k = 0.5000 0.2887 0.6250 ( 3342 PWs) bands (ev): -18.6146 -18.6146 -5.3699 -5.3699 -3.4494 -3.4494 -3.4168 -3.4168 -0.6550 -0.6550 -0.2347 -0.2347 -0.0586 -0.0586 0.0089 0.0089 0.3003 0.3003 0.5691 0.5691 0.6359 0.6359 0.7049 0.7049 0.8314 0.8314 0.8657 0.8657 1.3147 1.3147 1.7680 1.7680 5.4840 5.4840 6.0604 6.0604 6.5209 6.5209 7.2790 7.2790 8.1139 8.1139 9.9154 9.9154 11.1025 11.1025 11.4433 11.4433 12.6590 12.6590 k = 0.5000 0.2887 0.6042 ( 3334 PWs) bands (ev): -18.6152 -18.6152 -5.3683 -5.3683 -3.4499 -3.4499 -3.4131 -3.4131 -0.6532 -0.6532 -0.2322 -0.2322 -0.0596 -0.0596 0.0112 0.0112 0.2929 0.2929 0.5697 0.5697 0.6371 0.6371 0.7093 0.7093 0.8255 0.8255 0.8665 0.8665 1.3178 1.3178 1.7118 1.7118 5.5214 5.5214 6.0524 6.0524 6.6390 6.6390 7.3193 7.3193 8.1772 8.1772 9.9422 9.9422 11.0372 11.0372 11.4456 11.4456 12.4927 12.4927 k = 0.5000 0.2887 0.5834 ( 3334 PWs) bands (ev): -18.6158 -18.6158 -5.3666 -5.3666 -3.4505 -3.4505 -3.4088 -3.4088 -0.6525 -0.6525 -0.2294 -0.2294 -0.0606 -0.0606 0.0131 0.0131 0.2853 0.2853 0.5702 0.5702 0.6383 0.6383 0.7142 0.7142 0.8196 0.8196 0.8677 0.8677 1.3184 1.3184 1.6580 1.6580 5.5612 5.5612 6.0474 6.0474 6.7560 6.7560 7.3643 7.3643 8.2433 8.2433 9.9747 9.9747 10.9734 10.9734 11.4499 11.4499 12.3243 12.3243 k = 0.5000 0.2887 0.5625 ( 3338 PWs) bands (ev): -18.6164 -18.6164 -5.3648 -5.3648 -3.4512 -3.4512 -3.4039 -3.4039 -0.6530 -0.6530 -0.2262 -0.2262 -0.0618 -0.0618 0.0147 0.0147 0.2775 0.2775 0.5708 0.5708 0.6397 0.6397 0.7196 0.7196 0.8136 0.8136 0.8695 0.8695 1.3162 1.3162 1.6068 1.6068 5.6034 5.6034 6.0462 6.0462 6.8712 6.8712 7.4132 7.4132 8.3122 8.3122 10.0131 10.0131 10.9119 10.9119 11.4563 11.4563 12.1545 12.1545 k = 0.5000 0.2887 0.5417 ( 3342 PWs) bands (ev): -18.6170 -18.6170 -5.3629 -5.3629 -3.4518 -3.4518 -3.3986 -3.3986 -0.6547 -0.6547 -0.2228 -0.2228 -0.0631 -0.0631 0.0161 0.0161 0.2695 0.2695 0.5714 0.5714 0.6411 0.6411 0.7253 0.7253 0.8077 0.8077 0.8718 0.8718 1.3110 1.3110 1.5586 1.5586 5.6481 5.6481 6.0496 6.0496 6.9841 6.9841 7.4651 7.4651 8.3837 8.3837 10.0578 10.0578 10.8538 10.8538 11.4649 11.4649 11.9837 11.9837 k = 0.5000 0.2887 0.5208 ( 3332 PWs) bands (ev): -18.6176 -18.6176 -5.3610 -5.3610 -3.4525 -3.4525 -3.3929 -3.3929 -0.6576 -0.6576 -0.2191 -0.2191 -0.0645 -0.0645 0.0172 0.0172 0.2612 0.2612 0.5722 0.5722 0.6423 0.6423 0.7314 0.7314 0.8018 0.8018 0.8748 0.8748 1.3025 1.3025 1.5137 1.5137 5.6953 5.6953 6.0583 6.0583 7.0943 7.0943 7.5194 7.5194 8.4577 8.4577 10.1090 10.1090 10.7998 10.7998 11.4758 11.4758 11.8127 11.8127 k = 0.5000 0.2887 0.5000 ( 3332 PWs) bands (ev): -18.6182 -18.6182 -5.3590 -5.3590 -3.4531 -3.4531 -3.3867 -3.3867 -0.6617 -0.6617 -0.2153 -0.2153 -0.0660 -0.0660 0.0181 0.0181 0.2528 0.2528 0.5731 0.5731 0.6433 0.6433 0.7376 0.7376 0.7961 0.7961 0.8784 0.8784 1.2905 1.2905 1.4724 1.4724 5.7450 5.7450 6.0725 6.0725 7.2011 7.2011 7.5751 7.5751 8.5343 8.5343 10.1667 10.1667 10.7507 10.7507 11.4889 11.4889 11.6420 11.6420 k = 0.5000 0.2887 0.4792 ( 3334 PWs) bands (ev): -18.6188 -18.6188 -5.3570 -5.3570 -3.4536 -3.4536 -3.3801 -3.3801 -0.6669 -0.6669 -0.2113 -0.2113 -0.0677 -0.0677 0.0189 0.0189 0.2442 0.2442 0.5743 0.5743 0.6438 0.6438 0.7438 0.7438 0.7907 0.7907 0.8826 0.8826 1.2750 1.2750 1.4348 1.4348 5.7974 5.7974 6.0928 6.0928 7.3044 7.3044 7.6315 7.6315 8.6131 8.6131 10.2307 10.2307 10.7072 10.7072 11.4666 11.4666 11.5099 11.5099 k = 0.5000 0.2887 0.4583 ( 3342 PWs) bands (ev): -18.6194 -18.6194 -5.3549 -5.3549 -3.4541 -3.4541 -3.3732 -3.3732 -0.6732 -0.6732 -0.2072 -0.2072 -0.0695 -0.0695 0.0194 0.0194 0.2357 0.2357 0.5758 0.5758 0.6437 0.6437 0.7499 0.7499 0.7856 0.7856 0.8874 0.8874 1.2562 1.2562 1.4008 1.4008 5.8523 5.8523 6.1192 6.1192 7.4036 7.4036 7.6880 7.6880 8.6942 8.6942 10.3004 10.3004 10.6702 10.6702 11.2997 11.2997 11.5258 11.5258 k = 0.5000 0.2887 0.4375 ( 3346 PWs) bands (ev): -18.6200 -18.6200 -5.3527 -5.3527 -3.4545 -3.4545 -3.3659 -3.3659 -0.6805 -0.6805 -0.2030 -0.2030 -0.0714 -0.0714 0.0197 0.0197 0.2274 0.2274 0.5775 0.5775 0.6428 0.6428 0.7556 0.7556 0.7812 0.7812 0.8929 0.8929 1.2348 1.2348 1.3701 1.3701 5.9098 5.9098 6.1520 6.1520 7.4986 7.4986 7.7436 7.7436 8.7773 8.7773 10.3746 10.3746 10.6407 10.6407 11.1312 11.1312 11.5474 11.5474 k = 0.5000 0.2887 0.4167 ( 3344 PWs) bands (ev): -18.6206 -18.6206 -5.3506 -5.3506 -3.4548 -3.4548 -3.3583 -3.3583 -0.6888 -0.6888 -0.1988 -0.1988 -0.0736 -0.0736 0.0197 0.0197 0.2195 0.2195 0.5796 0.5796 0.6409 0.6409 0.7604 0.7604 0.7779 0.7779 0.8987 0.8987 1.2118 1.2118 1.3419 1.3419 5.9701 5.9701 6.1911 6.1911 7.5891 7.5891 7.7977 7.7977 8.8623 8.8623 10.4500 10.4500 10.6211 10.6211 10.9642 10.9642 11.5721 11.5721 k = 0.5000 0.2887 0.3958 ( 3346 PWs) bands (ev): -18.6211 -18.6211 -5.3484 -5.3484 -3.4551 -3.4551 -3.3505 -3.3505 -0.6979 -0.6979 -0.1947 -0.1947 -0.0759 -0.0759 0.0194 0.0194 0.2122 0.2122 0.5821 0.5821 0.6377 0.6377 0.7634 0.7634 0.7766 0.7766 0.9049 0.9049 1.1884 1.1884 1.3153 1.3153 6.0329 6.0329 6.2363 6.2363 7.6752 7.6752 7.8496 7.8496 8.9491 8.9491 10.5155 10.5155 10.6199 10.6199 10.7999 10.7999 11.5999 11.5999 k = 0.5000 0.2887 0.3750 ( 3342 PWs) bands (ev): -18.6217 -18.6217 -5.3463 -5.3463 -3.4553 -3.4553 -3.3424 -3.3424 -0.7077 -0.7077 -0.1905 -0.1905 -0.0785 -0.0785 0.0186 0.0186 0.2058 0.2058 0.5850 0.5850 0.6333 0.6333 0.7636 0.7636 0.7784 0.7784 0.9112 0.9112 1.1656 1.1656 1.2898 1.2898 6.0985 6.0985 6.2874 6.2874 7.7567 7.7567 7.8987 7.8987 9.0375 9.0375 10.5383 10.5383 10.6454 10.6454 10.6602 10.6602 11.6307 11.6307 k = 0.5000 0.2887 0.3542 ( 3346 PWs) bands (ev): -18.6223 -18.6223 -5.3441 -5.3441 -3.4555 -3.4555 -3.3342 -3.3342 -0.7182 -0.7182 -0.1865 -0.1865 -0.0813 -0.0813 0.0172 0.0172 0.2005 0.2005 0.5882 0.5882 0.6275 0.6275 0.7622 0.7622 0.7818 0.7818 0.9172 0.9172 1.1442 1.1442 1.2649 1.2649 6.1668 6.1668 6.3442 6.3442 7.8336 7.8336 7.9444 7.9444 9.1271 9.1271 10.4524 10.4524 10.5775 10.5775 10.7269 10.7269 11.6645 11.6645 k = 0.5000 0.2887 0.3333 ( 3350 PWs) bands (ev): -18.6228 -18.6228 -5.3420 -5.3420 -3.4556 -3.4556 -3.3258 -3.3258 -0.7291 -0.7291 -0.1826 -0.1826 -0.0843 -0.0843 0.0151 0.0151 0.1966 0.1966 0.5916 0.5916 0.6205 0.6205 0.7607 0.7607 0.7856 0.7856 0.9227 0.9227 1.1248 1.1248 1.2406 1.2406 6.2377 6.2377 6.4062 6.4062 7.9056 7.9056 7.9869 7.9869 9.2179 9.2179 10.2990 10.2990 10.5766 10.5766 10.7913 10.7913 11.7008 11.7008 k = 0.5000 0.2887 0.3125 ( 3344 PWs) bands (ev): -18.6233 -18.6233 -5.3399 -5.3399 -3.4557 -3.4557 -3.3174 -3.3174 -0.7403 -0.7403 -0.1788 -0.1788 -0.0875 -0.0875 0.0124 0.0124 0.1942 0.1942 0.5946 0.5946 0.6128 0.6128 0.7593 0.7593 0.7893 0.7893 0.9274 0.9274 1.1080 1.1080 1.2167 1.2167 6.3112 6.3112 6.4731 6.4731 7.9714 7.9714 8.0271 8.0271 9.3094 9.3094 10.1420 10.1420 10.5833 10.5833 10.8394 10.8394 11.7383 11.7383 k = 0.5000 0.2887 0.2917 ( 3336 PWs) bands (ev): -18.6238 -18.6238 -5.3379 -5.3379 -3.4558 -3.4558 -3.3089 -3.3089 -0.7518 -0.7518 -0.1751 -0.1751 -0.0909 -0.0909 0.0089 0.0089 0.1934 0.1934 0.5942 0.5942 0.6077 0.6077 0.7582 0.7582 0.7927 0.7927 0.9308 0.9308 1.0937 1.0937 1.1937 1.1937 6.3873 6.3873 6.5441 6.5441 8.0266 8.0266 8.0695 8.0695 9.4013 9.4013 9.9864 9.9864 10.5916 10.5916 10.8626 10.8626 11.7691 11.7691 k = 0.5000 0.2887 0.2708 ( 3348 PWs) bands (ev): -18.6243 -18.6243 -5.3360 -5.3360 -3.4558 -3.4558 -3.3006 -3.3006 -0.7633 -0.7633 -0.1716 -0.1716 -0.0946 -0.0946 0.0049 0.0049 0.1942 0.1942 0.5862 0.5862 0.6095 0.6095 0.7573 0.7573 0.7957 0.7957 0.9329 0.9329 1.0817 1.0817 1.1719 1.1719 6.4659 6.4659 6.6188 6.6188 8.0649 8.0649 8.1203 8.1203 9.4929 9.4929 9.8332 9.8332 10.5975 10.5975 10.8580 10.8580 11.7519 11.7519 k = 0.5000 0.2887 0.2500 ( 3348 PWs) bands (ev): -18.6248 -18.6248 -5.3341 -5.3341 -3.4557 -3.4557 -3.2923 -3.2923 -0.7747 -0.7747 -0.1682 -0.1682 -0.0983 -0.0983 0.0004 0.0004 0.1966 0.1966 0.5745 0.5745 0.6142 0.6142 0.7565 0.7565 0.7984 0.7984 0.9335 0.9335 1.0715 1.0715 1.1522 1.1522 6.5469 6.5469 6.6965 6.6965 8.0911 8.0911 8.1752 8.1752 9.5822 9.5822 9.6847 9.6847 10.5959 10.5959 10.8293 10.8293 11.6980 11.6980 k = 0.5000 0.2887 0.2292 ( 3346 PWs) bands (ev): -18.6252 -18.6252 -5.3323 -5.3323 -3.4557 -3.4557 -3.2844 -3.2844 -0.7860 -0.7860 -0.1651 -0.1651 -0.1022 -0.1022 -0.0045 -0.0045 0.2004 0.2004 0.5615 0.5615 0.6197 0.6197 0.7558 0.7558 0.8007 0.8007 0.9329 0.9329 1.0615 1.0615 1.1358 1.1358 6.6301 6.6301 6.7763 6.7763 8.1103 8.1103 8.2291 8.2291 9.5310 9.5310 9.6785 9.6785 10.5815 10.5815 10.7837 10.7837 11.6602 11.6602 k = 0.5000 0.2887 0.2083 ( 3340 PWs) bands (ev): -18.6256 -18.6256 -5.3307 -5.3307 -3.4556 -3.4556 -3.2767 -3.2767 -0.7968 -0.7968 -0.1621 -0.1621 -0.1062 -0.1062 -0.0094 -0.0094 0.2056 0.2056 0.5477 0.5477 0.6258 0.6258 0.7550 0.7550 0.8027 0.8027 0.9314 0.9314 1.0502 1.0502 1.1238 1.1238 6.7152 6.7152 6.8574 6.8574 8.1244 8.1244 8.2806 8.2806 9.3879 9.3879 9.7661 9.7661 10.5511 10.5511 10.7285 10.7285 11.6511 11.6511 k = 0.5000 0.2887 0.1875 ( 3332 PWs) bands (ev): -18.6259 -18.6259 -5.3292 -5.3292 -3.4556 -3.4556 -3.2694 -3.2694 -0.8072 -0.8072 -0.1594 -0.1594 -0.1101 -0.1101 -0.0144 -0.0144 0.2119 0.2119 0.5334 0.5334 0.6322 0.6322 0.7542 0.7542 0.8043 0.8043 0.9294 0.9294 1.0369 1.0369 1.1166 1.1166 6.8019 6.8019 6.9388 6.9388 8.1342 8.1342 8.3291 8.3291 9.2475 9.2475 9.8521 9.8521 10.5044 10.5044 10.6689 10.6689 11.6730 11.6730 k = 0.5000 0.2887 0.1667 ( 3330 PWs) bands (ev): -18.6263 -18.6263 -5.3278 -5.3278 -3.4555 -3.4555 -3.2626 -3.2626 -0.8169 -0.8169 -0.1569 -0.1569 -0.1139 -0.1139 -0.0192 -0.0192 0.2190 0.2190 0.5188 0.5188 0.6388 0.6388 0.7532 0.7532 0.8058 0.8058 0.9272 0.9272 1.0220 1.0220 1.1135 1.1135 6.8896 6.8896 7.0193 7.0193 8.1402 8.1402 8.3744 8.3744 9.1113 9.1113 9.9348 9.9348 10.4447 10.4447 10.6089 10.6089 11.7239 11.7239 k = 0.5000 0.2887 0.1458 ( 3338 PWs) bands (ev): -18.6266 -18.6266 -5.3265 -5.3265 -3.4554 -3.4554 -3.2564 -3.2564 -0.8259 -0.8259 -0.1547 -0.1547 -0.1174 -0.1174 -0.0236 -0.0236 0.2268 0.2268 0.5044 0.5044 0.6455 0.6455 0.7520 0.7520 0.8070 0.8070 0.9250 0.9250 1.0066 1.0066 1.1129 1.1129 6.9777 6.9777 7.0976 7.0976 8.1431 8.1431 8.4160 8.4160 8.9802 8.9802 10.0128 10.0128 10.3774 10.3774 10.5513 10.5513 11.7996 11.7996 k = 0.5000 0.2887 0.1250 ( 3344 PWs) bands (ev): -18.6268 -18.6268 -5.3254 -5.3254 -3.4553 -3.4553 -3.2508 -3.2508 -0.8339 -0.8339 -0.1527 -0.1527 -0.1207 -0.1207 -0.0276 -0.0276 0.2350 0.2350 0.4903 0.4903 0.6521 0.6521 0.7507 0.7507 0.8082 0.8082 0.9230 0.9230 0.9917 0.9917 1.1139 1.1139 7.0651 7.0651 7.1721 7.1721 8.1433 8.1433 8.4536 8.4536 8.8553 8.8553 10.0845 10.0845 10.3077 10.3077 10.4983 10.4983 11.8954 11.8954 k = 0.5000 0.2887 0.1042 ( 3336 PWs) bands (ev): -18.6270 -18.6270 -5.3244 -5.3244 -3.4552 -3.4552 -3.2460 -3.2460 -0.8409 -0.8409 -0.1511 -0.1511 -0.1236 -0.1236 -0.0312 -0.0312 0.2433 0.2433 0.4770 0.4770 0.6585 0.6585 0.7492 0.7492 0.8092 0.8092 0.9212 0.9212 0.9779 0.9779 1.1156 1.1156 7.1500 7.1500 7.2413 7.2413 8.1413 8.1413 8.4868 8.4868 8.7381 8.7381 10.1478 10.1478 10.2407 10.2407 10.4519 10.4519 12.0075 12.0075 k = 0.5000 0.2887 0.0833 ( 3330 PWs) bands (ev): -18.6272 -18.6272 -5.3236 -5.3236 -3.4552 -3.4552 -3.2419 -3.2419 -0.8468 -0.8468 -0.1498 -0.1498 -0.1260 -0.1260 -0.0342 -0.0342 0.2512 0.2512 0.4649 0.4649 0.6644 0.6644 0.7476 0.7476 0.8102 0.8102 0.9196 0.9196 0.9661 0.9661 1.1175 1.1175 7.2300 7.2300 7.3032 7.3032 8.1379 8.1379 8.5149 8.5149 8.6312 8.6312 10.1760 10.1760 10.2048 10.2048 10.4142 10.4142 12.1325 12.1325 k = 0.5000 0.2887 0.0625 ( 3330 PWs) bands (ev): -18.6274 -18.6274 -5.3230 -5.3230 -3.4551 -3.4551 -3.2387 -3.2387 -0.8515 -0.8515 -0.1489 -0.1489 -0.1278 -0.1278 -0.0365 -0.0365 0.2583 0.2583 0.4545 0.4545 0.6696 0.6696 0.7460 0.7460 0.8111 0.8111 0.9182 0.9182 0.9565 0.9565 1.1192 1.1192 7.3009 7.3009 7.3563 7.3563 8.1338 8.1338 8.5347 8.5347 8.5408 8.5408 10.1272 10.1272 10.2418 10.2418 10.3880 10.3880 12.2671 12.2671 k = 0.5000 0.2887 0.0417 ( 3322 PWs) bands (ev): -18.6275 -18.6275 -5.3226 -5.3226 -3.4551 -3.4551 -3.2363 -3.2363 -0.8549 -0.8549 -0.1483 -0.1483 -0.1291 -0.1291 -0.0383 -0.0383 0.2641 0.2641 0.4464 0.4464 0.6736 0.6736 0.7446 0.7446 0.8119 0.8119 0.9170 0.9170 0.9495 0.9495 1.1205 1.1205 7.3566 7.3566 7.3991 7.3991 8.1298 8.1298 8.4634 8.4634 8.5543 8.5543 10.0889 10.0889 10.2642 10.2642 10.3756 10.3756 12.4071 12.4071 k = 0.5000 0.2887 0.0208 ( 3318 PWs) bands (ev): -18.6275 -18.6275 -5.3223 -5.3223 -3.4551 -3.4551 -3.2349 -3.2349 -0.8569 -0.8569 -0.1480 -0.1480 -0.1299 -0.1299 -0.0393 -0.0393 0.2678 0.2678 0.4412 0.4412 0.6762 0.6762 0.7436 0.7436 0.8124 0.8124 0.9162 0.9162 0.9453 0.9453 1.1214 1.1214 7.3910 7.3910 7.4292 7.4292 8.1270 8.1270 8.4145 8.4145 8.5645 8.5645 10.0650 10.0650 10.2720 10.2720 10.3740 10.3740 12.5410 12.5410 k = 0.5000 0.2887-0.0000 ( 3318 PWs) bands (ev): -18.6275 -18.6275 -5.3222 -5.3222 -3.4551 -3.4551 -3.2344 -3.2344 -0.8576 -0.8576 -0.1479 -0.1479 -0.1301 -0.1301 -0.0397 -0.0397 0.2692 0.2692 0.4394 0.4394 0.6771 0.6771 0.7433 0.7433 0.8125 0.8125 0.9158 0.9158 0.9439 0.9439 1.1217 1.1217 7.4023 7.4023 7.4405 7.4405 8.1259 8.1259 8.3973 8.3973 8.5679 8.5679 10.0568 10.0568 10.2733 10.2733 10.3750 10.3750 12.6035 12.6073 k = 0.0000 0.0000 1.0000 ( 3320 PWs) bands (ev): -18.6091 -18.6091 -5.3831 -5.3831 -3.4638 -3.4638 -3.4144 -3.4144 -0.7384 -0.7384 -0.2403 -0.2403 -0.0505 -0.0505 -0.0504 -0.0504 0.3979 0.3979 0.5450 0.5450 0.6420 0.6420 0.6826 0.6826 0.8783 0.8783 0.8991 0.8991 1.1704 1.1704 2.6564 2.6564 5.0070 5.0070 5.1711 5.1711 6.0859 6.0859 7.3670 7.3670 7.5344 7.5344 9.8889 9.8889 11.5146 11.5146 11.5308 11.5308 13.7005 13.7005 k = 0.0179 0.0103 1.0000 ( 3344 PWs) bands (ev): -18.6091 -18.6091 -5.3831 -5.3831 -3.4638 -3.4638 -3.4145 -3.4145 -0.7383 -0.7383 -0.2407 -0.2407 -0.0505 -0.0505 -0.0504 -0.0504 0.3980 0.3980 0.5450 0.5450 0.6421 0.6421 0.6825 0.6825 0.8783 0.8783 0.8991 0.8991 1.1710 1.1710 2.6553 2.6553 5.0075 5.0075 5.1706 5.1706 6.0884 6.0884 7.3673 7.3673 7.5338 7.5338 9.8751 9.8751 11.5185 11.5185 11.5507 11.5507 13.6882 13.6882 k = 0.0357 0.0206 1.0000 ( 3348 PWs) bands (ev): -18.6091 -18.6091 -5.3831 -5.3831 -3.4637 -3.4637 -3.4145 -3.4145 -0.7380 -0.7380 -0.2417 -0.2417 -0.0506 -0.0506 -0.0503 -0.0503 0.3983 0.3983 0.5451 0.5451 0.6423 0.6423 0.6823 0.6823 0.8785 0.8785 0.8989 0.8989 1.1729 1.1729 2.6520 2.6520 5.0089 5.0089 5.1691 5.1691 6.0959 6.0959 7.3681 7.3681 7.5320 7.5320 9.8360 9.8360 11.5322 11.5322 11.6059 11.6059 13.6514 13.6514 k = 0.0536 0.0309 1.0000 ( 3340 PWs) bands (ev): -18.6091 -18.6091 -5.3831 -5.3831 -3.4636 -3.4636 -3.4146 -3.4146 -0.7375 -0.7375 -0.2434 -0.2434 -0.0507 -0.0507 -0.0503 -0.0503 0.3989 0.3989 0.5451 0.5451 0.6426 0.6426 0.6819 0.6819 0.8788 0.8788 0.8985 0.8985 1.1760 1.1760 2.6467 2.6467 5.0112 5.0112 5.1667 5.1667 6.1079 6.1079 7.3696 7.3696 7.5291 7.5291 9.7767 9.7767 11.5559 11.5559 11.6914 11.6914 13.5919 13.5919 k = 0.0714 0.0412 1.0000 ( 3344 PWs) bands (ev): -18.6091 -18.6091 -5.3831 -5.3831 -3.4635 -3.4635 -3.4148 -3.4148 -0.7368 -0.7368 -0.2456 -0.2456 -0.0507 -0.0507 -0.0502 -0.0502 0.3996 0.3996 0.5452 0.5452 0.6431 0.6431 0.6814 0.6814 0.8793 0.8793 0.8980 0.8980 1.1800 1.1800 2.6396 2.6396 5.0144 5.0144 5.1633 5.1633 6.1241 6.1241 7.3716 7.3716 7.5251 7.5251 9.7036 9.7036 11.5890 11.5890 11.8009 11.8009 13.5128 13.5128 k = 0.0893 0.0515 1.0000 ( 3338 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4634 -3.4634 -3.4149 -3.4149 -0.7359 -0.7359 -0.2482 -0.2482 -0.0508 -0.0508 -0.0501 -0.0501 0.4005 0.4005 0.5453 0.5453 0.6437 0.6437 0.6808 0.6808 0.8798 0.8798 0.8974 0.8974 1.1849 1.1849 2.6311 2.6311 5.0185 5.0185 5.1591 5.1591 6.1438 6.1438 7.3741 7.3741 7.5203 7.5203 9.6227 9.6227 11.6314 11.6314 11.9286 11.9286 13.4184 13.4184 k = 0.1071 0.0619 1.0000 ( 3334 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4632 -3.4632 -3.4151 -3.4151 -0.7349 -0.7349 -0.2511 -0.2511 -0.0508 -0.0508 -0.0501 -0.0501 0.4014 0.4014 0.5454 0.5454 0.6444 0.6444 0.6800 0.6800 0.8804 0.8804 0.8967 0.8967 1.1905 1.1905 2.6216 2.6216 5.0233 5.0233 5.1541 5.1541 6.1660 6.1660 7.3771 7.3771 7.5147 7.5147 9.5391 9.5391 11.6825 11.6825 12.0694 12.0694 13.3129 13.3129 k = 0.1250 0.0722 1.0000 ( 3338 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4630 -3.4630 -3.4153 -3.4153 -0.7339 -0.7339 -0.2541 -0.2541 -0.0509 -0.0509 -0.0500 -0.0500 0.4024 0.4024 0.5456 0.5456 0.6452 0.6452 0.6793 0.6793 0.8812 0.8812 0.8959 0.8959 1.1963 1.1963 2.6116 2.6116 5.0287 5.0287 5.1484 5.1484 6.1898 6.1898 7.3805 7.3805 7.5086 7.5086 9.4568 9.4568 11.7422 11.7422 12.2188 12.2188 13.2000 13.2000 k = 0.1429 0.0825 1.0000 ( 3330 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4628 -3.4628 -3.4155 -3.4155 -0.7328 -0.7328 -0.2572 -0.2572 -0.0509 -0.0509 -0.0500 -0.0500 0.4033 0.4033 0.5457 0.5457 0.6459 0.6459 0.6785 0.6785 0.8820 0.8820 0.8950 0.8950 1.2022 1.2022 2.6016 2.6016 5.0348 5.0348 5.1422 5.1422 6.2140 6.2140 7.3842 7.3842 7.5022 7.5022 9.3792 9.3792 11.8101 11.8101 12.3729 12.3729 13.0828 13.0828 k = 0.1607 0.0928 1.0000 ( 3338 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4626 -3.4626 -3.4157 -3.4157 -0.7318 -0.7318 -0.2601 -0.2601 -0.0510 -0.0510 -0.0499 -0.0499 0.4042 0.4042 0.5458 0.5458 0.6467 0.6467 0.6777 0.6777 0.8829 0.8829 0.8940 0.8940 1.2079 1.2079 2.5920 2.5920 5.0412 5.0412 5.1356 5.1356 6.2374 6.2374 7.3881 7.3881 7.4957 7.4957 9.3088 9.3088 11.8856 11.8856 12.5265 12.5265 12.9647 12.9647 k = 0.1786 0.1031 1.0000 ( 3332 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4625 -3.4625 -3.4159 -3.4159 -0.7309 -0.7309 -0.2626 -0.2626 -0.0510 -0.0510 -0.0499 -0.0499 0.4050 0.4050 0.5459 0.5459 0.6474 0.6474 0.6769 0.6769 0.8839 0.8839 0.8930 0.8930 1.2131 1.2131 2.5834 2.5834 5.0478 5.0478 5.1287 5.1287 6.2589 6.2589 7.3921 7.3921 7.4896 7.4896 9.2480 9.2480 11.9685 11.9685 12.6680 12.6680 12.8544 12.8544 k = 0.1964 0.1134 1.0000 ( 3330 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4623 -3.4623 -3.4161 -3.4161 -0.7302 -0.7302 -0.2648 -0.2648 -0.0510 -0.0510 -0.0499 -0.0499 0.4057 0.4057 0.5460 0.5460 0.6481 0.6481 0.6763 0.6763 0.8849 0.8849 0.8919 0.8919 1.2174 1.2174 2.5762 2.5762 5.0544 5.0544 5.1220 5.1220 6.2770 6.2770 7.3957 7.3957 7.4841 7.4841 9.1987 9.1987 12.0582 12.0582 12.6924 12.6924 12.8516 12.8516 k = 0.2143 0.1237 1.0000 ( 3324 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4622 -3.4622 -3.4162 -3.4162 -0.7296 -0.7296 -0.2664 -0.2664 -0.0510 -0.0510 -0.0499 -0.0499 0.4062 0.4062 0.5461 0.5461 0.6485 0.6485 0.6758 0.6758 0.8859 0.8859 0.8908 0.8908 1.2207 1.2207 2.5708 2.5708 5.0603 5.0603 5.1160 5.1160 6.2909 6.2909 7.3987 7.3987 7.4797 7.4797 9.1623 9.1623 12.1540 12.1540 12.5882 12.5882 12.9589 12.9589 k = 0.2321 0.1340 1.0000 ( 3332 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4622 -3.4622 -3.4162 -3.4162 -0.7292 -0.7292 -0.2675 -0.2675 -0.0511 -0.0511 -0.0498 -0.0498 0.4065 0.4065 0.5461 0.5461 0.6488 0.6488 0.6755 0.6755 0.8869 0.8869 0.8898 0.8898 1.2227 1.2227 2.5675 2.5675 5.0646 5.0646 5.1116 5.1116 6.2995 6.2995 7.4007 7.4007 7.4769 7.4769 9.1399 9.1399 12.2549 12.2549 12.4762 12.4762 13.0412 13.0412 k = 0.2500 0.1443 1.0000 ( 3332 PWs) bands (ev): -18.6091 -18.6091 -5.3830 -5.3830 -3.4621 -3.4621 -3.4163 -3.4163 -0.7291 -0.7291 -0.2678 -0.2678 -0.0511 -0.0511 -0.0498 -0.0498 0.4066 0.4066 0.5461 0.5461 0.6489 0.6489 0.6754 0.6754 0.8874 0.8874 0.8893 0.8893 1.2234 1.2234 2.5663 2.5663 5.0662 5.0662 5.1100 5.1100 6.3025 6.3025 7.4013 7.4013 7.4760 7.4760 9.1324 9.1324 12.3453 12.3453 12.3819 12.3819 13.0718 13.0718 Writing output data file BaxCdGex2.save init_run : 1.01s CPU 1.20s WALL ( 1 calls) electrons : 230.31s CPU 233.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 230.30s CPU 233.02s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.03s CPU 0.03s WALL ( 1 calls) newd : 0.20s CPU 0.29s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 312 calls) cegterg : 214.66s CPU 217.03s WALL ( 608 calls) Called by sum_band: Called by *egterg: h_psi : 142.24s CPU 143.85s WALL ( 10519 calls) s_psi : 5.59s CPU 5.49s WALL ( 10519 calls) g_psi : 0.15s CPU 0.21s WALL ( 9599 calls) cdiaghg : 63.45s CPU 64.31s WALL ( 9911 calls) cegterg:over : 5.83s CPU 5.83s WALL ( 9599 calls) cegterg:upda : 5.46s CPU 5.61s WALL ( 9599 calls) cegterg:last : 2.61s CPU 2.61s WALL ( 1527 calls) cdiaghg:chol : 3.50s CPU 3.66s WALL ( 9911 calls) cdiaghg:inve : 2.12s CPU 2.34s WALL ( 9911 calls) cdiaghg:para : 3.73s CPU 3.76s WALL ( 19822 calls) Called by h_psi: h_psi:vloc : 130.43s CPU 131.85s WALL ( 10519 calls) h_psi:vnl : 11.66s CPU 11.79s WALL ( 10519 calls) add_vuspsi : 5.74s CPU 5.94s WALL ( 10519 calls) General routines calbec : 5.88s CPU 5.82s WALL ( 10519 calls) fft : 0.04s CPU 0.04s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 111.18s CPU 112.67s WALL ( 873224 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.15s CPU 0.16s WALL ( 624 calls) Parallel routines fft_scatter : 34.20s CPU 34.69s WALL ( 873247 calls) PWSCF : 4m 5.00s CPU 4m20.96s WALL This run was terminated on: 14: 3:43 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=