Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57:15 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: ./NO.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 33 9 2470 1087 168 Max 58 34 10 2477 1110 175 Sum 2085 1211 353 89089 39413 6201 bravais-lattice index = 14 lattice parameter (alat) = 7.4266 a.u. unit-cell volume = 904.7673 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.426623 celldm(2)= 1.468186 celldm(3)= 1.689567 celldm(4)= 0.455095 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.468186 0.000000 ) a(3) = ( 0.000000 0.768914 1.504463 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.681112 -0.348109 ) b(3) = ( 0.000000 0.000000 0.664689 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 289 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0000000 0.0000000 0.0123091), wk = 0.0034602 k( 3) = ( 0.0000000 0.0000000 0.0246181), wk = 0.0034602 k( 4) = ( 0.0000000 0.0000000 0.0369272), wk = 0.0034602 k( 5) = ( 0.0000000 0.0000000 0.0492362), wk = 0.0034602 k( 6) = ( 0.0000000 0.0000000 0.0615453), wk = 0.0034602 k( 7) = ( 0.0000000 0.0000000 0.0738543), wk = 0.0034602 k( 8) = ( 0.0000000 0.0000000 0.0861634), wk = 0.0034602 k( 9) = ( 0.0000000 0.0000000 0.0984724), wk = 0.0034602 k( 10) = ( 0.0000000 0.0000000 0.1107815), wk = 0.0034602 k( 11) = ( 0.0000000 0.0000000 0.1230906), wk = 0.0034602 k( 12) = ( 0.0000000 0.0000000 0.1353996), wk = 0.0034602 k( 13) = ( 0.0000000 0.0000000 0.1477087), wk = 0.0034602 k( 14) = ( 0.0000000 0.0000000 0.1600177), wk = 0.0034602 k( 15) = ( 0.0000000 0.0000000 0.1723268), wk = 0.0034602 k( 16) = ( 0.0000000 0.0000000 0.1846358), wk = 0.0034602 k( 17) = ( 0.0000000 0.0000000 0.1969449), wk = 0.0034602 k( 18) = ( 0.0000000 0.0000000 0.2092539), wk = 0.0034602 k( 19) = ( 0.0000000 0.0000000 0.2215630), wk = 0.0034602 k( 20) = ( 0.0000000 0.0000000 0.2338720), wk = 0.0034602 k( 21) = ( 0.0000000 0.0000000 0.2461811), wk = 0.0034602 k( 22) = ( 0.0000000 0.0000000 0.2584902), wk = 0.0034602 k( 23) = ( 0.0000000 0.0000000 0.2707992), wk = 0.0034602 k( 24) = ( 0.0000000 0.0000000 0.2831083), wk = 0.0034602 k( 25) = ( 0.0000000 0.0000000 0.2954173), wk = 0.0034602 k( 26) = ( 0.0000000 0.0000000 0.3077264), wk = 0.0034602 k( 27) = ( 0.0000000 0.0000000 0.3200354), wk = 0.0034602 k( 28) = ( 0.0000000 0.0000000 0.3323445), wk = 0.0034602 k( 29) = ( 0.0000000 0.0000000 0.3323445), wk = 0.0034602 k( 30) = ( 0.0000000 0.0123646 0.3323445), wk = 0.0034602 k( 31) = ( 0.0000000 0.0247291 0.3323445), wk = 0.0034602 k( 32) = ( 0.0000000 0.0370937 0.3323445), wk = 0.0034602 k( 33) = ( 0.0000000 0.0494583 0.3323445), wk = 0.0034602 k( 34) = ( 0.0000000 0.0618228 0.3323445), wk = 0.0034602 k( 35) = ( 0.0000000 0.0741874 0.3323445), wk = 0.0034602 k( 36) = ( 0.0000000 0.0865520 0.3323445), wk = 0.0034602 k( 37) = ( 0.0000000 0.0989166 0.3323445), wk = 0.0034602 k( 38) = ( 0.0000000 0.1112811 0.3323445), wk = 0.0034602 k( 39) = ( 0.0000000 0.1236457 0.3323445), wk = 0.0034602 k( 40) = ( 0.0000000 0.1360103 0.3323445), wk = 0.0034602 k( 41) = ( 0.0000000 0.1483748 0.3323445), wk = 0.0034602 k( 42) = ( 0.0000000 0.1607394 0.3323445), wk = 0.0034602 k( 43) = ( 0.0000000 0.1731040 0.3323445), wk = 0.0034602 k( 44) = ( 0.0000000 0.1854685 0.3323445), wk = 0.0034602 k( 45) = ( 0.0000000 0.1978331 0.3323445), wk = 0.0034602 k( 46) = ( 0.0000000 0.2101977 0.3323445), wk = 0.0034602 k( 47) = ( 0.0000000 0.2225623 0.3323445), wk = 0.0034602 k( 48) = ( 0.0000000 0.2349268 0.3323445), wk = 0.0034602 k( 49) = ( 0.0000000 0.2472914 0.3323445), wk = 0.0034602 k( 50) = ( 0.0000000 0.2596560 0.3323445), wk = 0.0034602 k( 51) = ( 0.0000000 0.2596560 0.3323445), wk = 0.0034602 k( 52) = ( 0.0000000 0.2647122 0.3214661), wk = 0.0034602 k( 53) = ( 0.0000000 0.2697685 0.3105877), wk = 0.0034602 k( 54) = ( 0.0000000 0.2748248 0.2997093), wk = 0.0034602 k( 55) = ( 0.0000000 0.2798810 0.2888309), wk = 0.0034602 k( 56) = ( 0.0000000 0.2849373 0.2779525), wk = 0.0034602 k( 57) = ( 0.0000000 0.2899936 0.2670741), wk = 0.0034602 k( 58) = ( 0.0000000 0.2950498 0.2561957), wk = 0.0034602 k( 59) = ( 0.0000000 0.3001061 0.2453173), wk = 0.0034602 k( 60) = ( 0.0000000 0.3051624 0.2344388), wk = 0.0034602 k( 61) = ( 0.0000000 0.3102186 0.2235604), wk = 0.0034602 k( 62) = ( 0.0000000 0.3152749 0.2126820), wk = 0.0034602 k( 63) = ( 0.0000000 0.3203312 0.2018036), wk = 0.0034602 k( 64) = ( 0.0000000 0.3253874 0.1909252), wk = 0.0034602 k( 65) = ( 0.0000000 0.3304437 0.1800468), wk = 0.0034602 k( 66) = ( 0.0000000 0.3355000 0.1691684), wk = 0.0034602 k( 67) = ( 0.0000000 0.3405562 0.1582900), wk = 0.0034602 k( 68) = ( 0.0000000 0.3405562 0.1582900), wk = 0.0034602 k( 69) = ( 0.0125000 0.3405562 0.1582900), wk = 0.0034602 k( 70) = ( 0.0250000 0.3405562 0.1582900), wk = 0.0034602 k( 71) = ( 0.0375000 0.3405562 0.1582900), wk = 0.0034602 k( 72) = ( 0.0500000 0.3405562 0.1582900), wk = 0.0034602 k( 73) = ( 0.0625000 0.3405562 0.1582900), wk = 0.0034602 k( 74) = ( 0.0750000 0.3405562 0.1582900), wk = 0.0034602 k( 75) = ( 0.0875000 0.3405562 0.1582900), wk = 0.0034602 k( 76) = ( 0.1000000 0.3405562 0.1582900), wk = 0.0034602 k( 77) = ( 0.1125000 0.3405562 0.1582900), wk = 0.0034602 k( 78) = ( 0.1250000 0.3405562 0.1582900), wk = 0.0034602 k( 79) = ( 0.1375000 0.3405562 0.1582900), wk = 0.0034602 k( 80) = ( 0.1500000 0.3405562 0.1582900), wk = 0.0034602 k( 81) = ( 0.1625000 0.3405562 0.1582900), wk = 0.0034602 k( 82) = ( 0.1750000 0.3405562 0.1582900), wk = 0.0034602 k( 83) = ( 0.1875000 0.3405562 0.1582900), wk = 0.0034602 k( 84) = ( 0.2000000 0.3405562 0.1582900), wk = 0.0034602 k( 85) = ( 0.2125000 0.3405562 0.1582900), wk = 0.0034602 k( 86) = ( 0.2250000 0.3405562 0.1582900), wk = 0.0034602 k( 87) = ( 0.2375000 0.3405562 0.1582900), wk = 0.0034602 k( 88) = ( 0.2500000 0.3405562 0.1582900), wk = 0.0034602 k( 89) = ( 0.2625000 0.3405562 0.1582900), wk = 0.0034602 k( 90) = ( 0.2750000 0.3405562 0.1582900), wk = 0.0034602 k( 91) = ( 0.2875000 0.3405562 0.1582900), wk = 0.0034602 k( 92) = ( 0.3000000 0.3405562 0.1582900), wk = 0.0034602 k( 93) = ( 0.3125000 0.3405562 0.1582900), wk = 0.0034602 k( 94) = ( 0.3250000 0.3405562 0.1582900), wk = 0.0034602 k( 95) = ( 0.3375000 0.3405562 0.1582900), wk = 0.0034602 k( 96) = ( 0.3500000 0.3405562 0.1582900), wk = 0.0034602 k( 97) = ( 0.3625000 0.3405562 0.1582900), wk = 0.0034602 k( 98) = ( 0.3750000 0.3405562 0.1582900), wk = 0.0034602 k( 99) = ( 0.3875000 0.3405562 0.1582900), wk = 0.0034602 k( 100) = ( 0.4000000 0.3405562 0.1582900), wk = 0.0034602 k( 101) = ( 0.4125000 0.3405562 0.1582900), wk = 0.0034602 k( 102) = ( 0.4250000 0.3405562 0.1582900), wk = 0.0034602 k( 103) = ( 0.4375000 0.3405562 0.1582900), wk = 0.0034602 k( 104) = ( 0.4500000 0.3405562 0.1582900), wk = 0.0034602 k( 105) = ( 0.4625000 0.3405562 0.1582900), wk = 0.0034602 k( 106) = ( 0.4750000 0.3405562 0.1582900), wk = 0.0034602 k( 107) = ( 0.4875000 0.3405562 0.1582900), wk = 0.0034602 k( 108) = ( 0.5000000 0.3405562 0.1582900), wk = 0.0034602 k( 109) = ( 0.5000000 0.3405562 0.1582900), wk = 0.0034602 k( 110) = ( 0.5000000 0.3456125 0.1474116), wk = 0.0034602 k( 111) = ( 0.5000000 0.3506688 0.1365332), wk = 0.0034602 k( 112) = ( 0.5000000 0.3557250 0.1256548), wk = 0.0034602 k( 113) = ( 0.5000000 0.3607813 0.1147764), wk = 0.0034602 k( 114) = ( 0.5000000 0.3658375 0.1038980), wk = 0.0034602 k( 115) = ( 0.5000000 0.3708938 0.0930196), wk = 0.0034602 k( 116) = ( 0.5000000 0.3759501 0.0821412), wk = 0.0034602 k( 117) = ( 0.5000000 0.3810063 0.0712628), wk = 0.0034602 k( 118) = ( 0.5000000 0.3860626 0.0603844), wk = 0.0034602 k( 119) = ( 0.5000000 0.3911189 0.0495060), wk = 0.0034602 k( 120) = ( 0.5000000 0.3961751 0.0386276), wk = 0.0034602 k( 121) = ( 0.5000000 0.4012314 0.0277492), wk = 0.0034602 k( 122) = ( 0.5000000 0.4062877 0.0168708), wk = 0.0034602 k( 123) = ( 0.5000000 0.4113439 0.0059924), wk = 0.0034602 k( 124) = ( 0.5000000 0.4164002 -0.0048860), wk = 0.0034602 k( 125) = ( 0.5000000 0.4214565 -0.0157644), wk = 0.0034602 k( 126) = ( 0.5000000 0.4214565 -0.0157644), wk = 0.0034602 k( 127) = ( 0.5000000 0.4160631 -0.0263171), wk = 0.0034602 k( 128) = ( 0.5000000 0.4106698 -0.0368698), wk = 0.0034602 k( 129) = ( 0.5000000 0.4052764 -0.0474224), wk = 0.0034602 k( 130) = ( 0.5000000 0.3998831 -0.0579751), wk = 0.0034602 k( 131) = ( 0.5000000 0.3944897 -0.0685278), wk = 0.0034602 k( 132) = ( 0.5000000 0.3890964 -0.0790804), wk = 0.0034602 k( 133) = ( 0.5000000 0.3837030 -0.0896331), wk = 0.0034602 k( 134) = ( 0.5000000 0.3783097 -0.1001858), wk = 0.0034602 k( 135) = ( 0.5000000 0.3729163 -0.1107384), wk = 0.0034602 k( 136) = ( 0.5000000 0.3675230 -0.1212911), wk = 0.0034602 k( 137) = ( 0.5000000 0.3621296 -0.1318438), wk = 0.0034602 k( 138) = ( 0.5000000 0.3567363 -0.1423964), wk = 0.0034602 k( 139) = ( 0.5000000 0.3513429 -0.1529491), wk = 0.0034602 k( 140) = ( 0.5000000 0.3459496 -0.1635018), wk = 0.0034602 k( 141) = ( 0.5000000 0.3405562 -0.1740545), wk = 0.0034602 k( 142) = ( 0.5000000 0.3405562 -0.1740545), wk = 0.0034602 k( 143) = ( 0.4875000 0.3405562 -0.1740545), wk = 0.0034602 k( 144) = ( 0.4750000 0.3405562 -0.1740545), wk = 0.0034602 k( 145) = ( 0.4625000 0.3405562 -0.1740545), wk = 0.0034602 k( 146) = ( 0.4500000 0.3405562 -0.1740545), wk = 0.0034602 k( 147) = ( 0.4375000 0.3405562 -0.1740545), wk = 0.0034602 k( 148) = ( 0.4250000 0.3405562 -0.1740545), wk = 0.0034602 k( 149) = ( 0.4125000 0.3405562 -0.1740545), wk = 0.0034602 k( 150) = ( 0.4000000 0.3405562 -0.1740545), wk = 0.0034602 k( 151) = ( 0.3875000 0.3405562 -0.1740545), wk = 0.0034602 k( 152) = ( 0.3750000 0.3405562 -0.1740545), wk = 0.0034602 k( 153) = ( 0.3625000 0.3405562 -0.1740545), wk = 0.0034602 k( 154) = ( 0.3500000 0.3405562 -0.1740545), wk = 0.0034602 k( 155) = ( 0.3375000 0.3405562 -0.1740545), wk = 0.0034602 k( 156) = ( 0.3250000 0.3405562 -0.1740545), wk = 0.0034602 k( 157) = ( 0.3125000 0.3405562 -0.1740545), wk = 0.0034602 k( 158) = ( 0.3000000 0.3405562 -0.1740545), wk = 0.0034602 k( 159) = ( 0.2875000 0.3405562 -0.1740545), wk = 0.0034602 k( 160) = ( 0.2750000 0.3405562 -0.1740545), wk = 0.0034602 k( 161) = ( 0.2625000 0.3405562 -0.1740545), wk = 0.0034602 k( 162) = ( 0.2500000 0.3405562 -0.1740545), wk = 0.0034602 k( 163) = ( 0.2375000 0.3405562 -0.1740545), wk = 0.0034602 k( 164) = ( 0.2250000 0.3405562 -0.1740545), wk = 0.0034602 k( 165) = ( 0.2125000 0.3405562 -0.1740545), wk = 0.0034602 k( 166) = ( 0.2000000 0.3405562 -0.1740545), wk = 0.0034602 k( 167) = ( 0.1875000 0.3405562 -0.1740545), wk = 0.0034602 k( 168) = ( 0.1750000 0.3405562 -0.1740545), wk = 0.0034602 k( 169) = ( 0.1625000 0.3405562 -0.1740545), wk = 0.0034602 k( 170) = ( 0.1500000 0.3405562 -0.1740545), wk = 0.0034602 k( 171) = ( 0.1375000 0.3405562 -0.1740545), wk = 0.0034602 k( 172) = ( 0.1250000 0.3405562 -0.1740545), wk = 0.0034602 k( 173) = ( 0.1125000 0.3405562 -0.1740545), wk = 0.0034602 k( 174) = ( 0.1000000 0.3405562 -0.1740545), wk = 0.0034602 k( 175) = ( 0.0875000 0.3405562 -0.1740545), wk = 0.0034602 k( 176) = ( 0.0750000 0.3405562 -0.1740545), wk = 0.0034602 k( 177) = ( 0.0625000 0.3405562 -0.1740545), wk = 0.0034602 k( 178) = ( 0.0500000 0.3405562 -0.1740545), wk = 0.0034602 k( 179) = ( 0.0375000 0.3405562 -0.1740545), wk = 0.0034602 k( 180) = ( 0.0250000 0.3405562 -0.1740545), wk = 0.0034602 k( 181) = ( 0.0125000 0.3405562 -0.1740545), wk = 0.0034602 k( 182) = ( 0.0000000 0.3405562 -0.1740545), wk = 0.0034602 k( 183) = ( 0.0000000 0.3405562 -0.1740545), wk = 0.0034602 k( 184) = ( 0.0000000 0.3459496 -0.1635018), wk = 0.0034602 k( 185) = ( 0.0000000 0.3513429 -0.1529491), wk = 0.0034602 k( 186) = ( 0.0000000 0.3567363 -0.1423964), wk = 0.0034602 k( 187) = ( 0.0000000 0.3621296 -0.1318438), wk = 0.0034602 k( 188) = ( 0.0000000 0.3675230 -0.1212911), wk = 0.0034602 k( 189) = ( 0.0000000 0.3729163 -0.1107384), wk = 0.0034602 k( 190) = ( 0.0000000 0.3783097 -0.1001858), wk = 0.0034602 k( 191) = ( 0.0000000 0.3837030 -0.0896331), wk = 0.0034602 k( 192) = ( 0.0000000 0.3890964 -0.0790804), wk = 0.0034602 k( 193) = ( 0.0000000 0.3944897 -0.0685278), wk = 0.0034602 k( 194) = ( 0.0000000 0.3998831 -0.0579751), wk = 0.0034602 k( 195) = ( 0.0000000 0.4052764 -0.0474224), wk = 0.0034602 k( 196) = ( 0.0000000 0.4106698 -0.0368698), wk = 0.0034602 k( 197) = ( 0.0000000 0.4160631 -0.0263171), wk = 0.0034602 k( 198) = ( 0.0000000 0.4214565 -0.0157644), wk = 0.0034602 k( 199) = ( 0.5000000 0.2596560 0.3323445), wk = 0.0034602 k( 200) = ( 0.5000000 0.2472914 0.3323445), wk = 0.0034602 k( 201) = ( 0.5000000 0.2349268 0.3323445), wk = 0.0034602 k( 202) = ( 0.5000000 0.2225623 0.3323445), wk = 0.0034602 k( 203) = ( 0.5000000 0.2101977 0.3323445), wk = 0.0034602 k( 204) = ( 0.5000000 0.1978331 0.3323445), wk = 0.0034602 k( 205) = ( 0.5000000 0.1854685 0.3323445), wk = 0.0034602 k( 206) = ( 0.5000000 0.1731040 0.3323445), wk = 0.0034602 k( 207) = ( 0.5000000 0.1607394 0.3323445), wk = 0.0034602 k( 208) = ( 0.5000000 0.1483748 0.3323445), wk = 0.0034602 k( 209) = ( 0.5000000 0.1360103 0.3323445), wk = 0.0034602 k( 210) = ( 0.5000000 0.1236457 0.3323445), wk = 0.0034602 k( 211) = ( 0.5000000 0.1112811 0.3323445), wk = 0.0034602 k( 212) = ( 0.5000000 0.0989166 0.3323445), wk = 0.0034602 k( 213) = ( 0.5000000 0.0865520 0.3323445), wk = 0.0034602 k( 214) = ( 0.5000000 0.0741874 0.3323445), wk = 0.0034602 k( 215) = ( 0.5000000 0.0618228 0.3323445), wk = 0.0034602 k( 216) = ( 0.5000000 0.0494583 0.3323445), wk = 0.0034602 k( 217) = ( 0.5000000 0.0370937 0.3323445), wk = 0.0034602 k( 218) = ( 0.5000000 0.0247291 0.3323445), wk = 0.0034602 k( 219) = ( 0.5000000 0.0123646 0.3323445), wk = 0.0034602 k( 220) = ( 0.5000000 -0.0000000 0.3323445), wk = 0.0034602 k( 221) = ( 0.5000000 -0.0000000 0.3323445), wk = 0.0034602 k( 222) = ( 0.5000000 -0.0000000 0.3200354), wk = 0.0034602 k( 223) = ( 0.5000000 -0.0000000 0.3077264), wk = 0.0034602 k( 224) = ( 0.5000000 -0.0000000 0.2954173), wk = 0.0034602 k( 225) = ( 0.5000000 -0.0000000 0.2831083), wk = 0.0034602 k( 226) = ( 0.5000000 -0.0000000 0.2707992), wk = 0.0034602 k( 227) = ( 0.5000000 -0.0000000 0.2584902), wk = 0.0034602 k( 228) = ( 0.5000000 -0.0000000 0.2461811), wk = 0.0034602 k( 229) = ( 0.5000000 -0.0000000 0.2338720), wk = 0.0034602 k( 230) = ( 0.5000000 -0.0000000 0.2215630), wk = 0.0034602 k( 231) = ( 0.5000000 -0.0000000 0.2092539), wk = 0.0034602 k( 232) = ( 0.5000000 -0.0000000 0.1969449), wk = 0.0034602 k( 233) = ( 0.5000000 -0.0000000 0.1846358), wk = 0.0034602 k( 234) = ( 0.5000000 -0.0000000 0.1723268), wk = 0.0034602 k( 235) = ( 0.5000000 -0.0000000 0.1600177), wk = 0.0034602 k( 236) = ( 0.5000000 -0.0000000 0.1477087), wk = 0.0034602 k( 237) = ( 0.5000000 -0.0000000 0.1353996), wk = 0.0034602 k( 238) = ( 0.5000000 -0.0000000 0.1230906), wk = 0.0034602 k( 239) = ( 0.5000000 -0.0000000 0.1107815), wk = 0.0034602 k( 240) = ( 0.5000000 -0.0000000 0.0984724), wk = 0.0034602 k( 241) = ( 0.5000000 -0.0000000 0.0861634), wk = 0.0034602 k( 242) = ( 0.5000000 -0.0000000 0.0738543), wk = 0.0034602 k( 243) = ( 0.5000000 -0.0000000 0.0615453), wk = 0.0034602 k( 244) = ( 0.5000000 -0.0000000 0.0492362), wk = 0.0034602 k( 245) = ( 0.5000000 -0.0000000 0.0369272), wk = 0.0034602 k( 246) = ( 0.5000000 -0.0000000 0.0246181), wk = 0.0034602 k( 247) = ( 0.5000000 -0.0000000 0.0123091), wk = 0.0034602 k( 248) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0034602 k( 249) = ( 0.0000000 0.0000000 0.3323445), wk = 0.0034602 k( 250) = ( 0.0125000 -0.0000000 0.3323445), wk = 0.0034602 k( 251) = ( 0.0250000 -0.0000000 0.3323445), wk = 0.0034602 k( 252) = ( 0.0375000 -0.0000000 0.3323445), wk = 0.0034602 k( 253) = ( 0.0500000 -0.0000000 0.3323445), wk = 0.0034602 k( 254) = ( 0.0625000 -0.0000000 0.3323445), wk = 0.0034602 k( 255) = ( 0.0750000 -0.0000000 0.3323445), wk = 0.0034602 k( 256) = ( 0.0875000 -0.0000000 0.3323445), wk = 0.0034602 k( 257) = ( 0.1000000 -0.0000000 0.3323445), wk = 0.0034602 k( 258) = ( 0.1125000 -0.0000000 0.3323445), wk = 0.0034602 k( 259) = ( 0.1250000 -0.0000000 0.3323445), wk = 0.0034602 k( 260) = ( 0.1375000 -0.0000000 0.3323445), wk = 0.0034602 k( 261) = ( 0.1500000 -0.0000000 0.3323445), wk = 0.0034602 k( 262) = ( 0.1625000 -0.0000000 0.3323445), wk = 0.0034602 k( 263) = ( 0.1750000 -0.0000000 0.3323445), wk = 0.0034602 k( 264) = ( 0.1875000 -0.0000000 0.3323445), wk = 0.0034602 k( 265) = ( 0.2000000 -0.0000000 0.3323445), wk = 0.0034602 k( 266) = ( 0.2125000 -0.0000000 0.3323445), wk = 0.0034602 k( 267) = ( 0.2250000 -0.0000000 0.3323445), wk = 0.0034602 k( 268) = ( 0.2375000 -0.0000000 0.3323445), wk = 0.0034602 k( 269) = ( 0.2500000 -0.0000000 0.3323445), wk = 0.0034602 k( 270) = ( 0.2625000 -0.0000000 0.3323445), wk = 0.0034602 k( 271) = ( 0.2750000 -0.0000000 0.3323445), wk = 0.0034602 k( 272) = ( 0.2875000 -0.0000000 0.3323445), wk = 0.0034602 k( 273) = ( 0.3000000 -0.0000000 0.3323445), wk = 0.0034602 k( 274) = ( 0.3125000 -0.0000000 0.3323445), wk = 0.0034602 k( 275) = ( 0.3250000 -0.0000000 0.3323445), wk = 0.0034602 k( 276) = ( 0.3375000 -0.0000000 0.3323445), wk = 0.0034602 k( 277) = ( 0.3500000 -0.0000000 0.3323445), wk = 0.0034602 k( 278) = ( 0.3625000 -0.0000000 0.3323445), wk = 0.0034602 k( 279) = ( 0.3750000 -0.0000000 0.3323445), wk = 0.0034602 k( 280) = ( 0.3875000 -0.0000000 0.3323445), wk = 0.0034602 k( 281) = ( 0.4000000 -0.0000000 0.3323445), wk = 0.0034602 k( 282) = ( 0.4125000 -0.0000000 0.3323445), wk = 0.0034602 k( 283) = ( 0.4250000 -0.0000000 0.3323445), wk = 0.0034602 k( 284) = ( 0.4375000 -0.0000000 0.3323445), wk = 0.0034602 k( 285) = ( 0.4500000 -0.0000000 0.3323445), wk = 0.0034602 k( 286) = ( 0.4625000 -0.0000000 0.3323445), wk = 0.0034602 k( 287) = ( 0.4750000 -0.0000000 0.3323445), wk = 0.0034602 k( 288) = ( 0.4875000 -0.0000000 0.3323445), wk = 0.0034602 k( 289) = ( 0.5000000 -0.0000000 0.3323445), wk = 0.0034602 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0034602 k( 3) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0034602 k( 4) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0034602 k( 5) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0034602 k( 6) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0034602 k( 7) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0034602 k( 8) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0034602 k( 9) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0034602 k( 10) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0034602 k( 11) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0034602 k( 12) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0034602 k( 13) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0034602 k( 14) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0034602 k( 15) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0034602 k( 16) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0034602 k( 17) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0034602 k( 18) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0034602 k( 19) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0034602 k( 20) = ( 0.0000000 0.0000000 0.3518519), wk = 0.0034602 k( 21) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0034602 k( 22) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0034602 k( 23) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0034602 k( 24) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0034602 k( 25) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0034602 k( 26) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0034602 k( 27) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0034602 k( 28) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034602 k( 29) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034602 k( 30) = ( 0.0000000 0.0181535 0.5095073), wk = 0.0034602 k( 31) = ( 0.0000000 0.0363070 0.5190146), wk = 0.0034602 k( 32) = ( 0.0000000 0.0544605 0.5285219), wk = 0.0034602 k( 33) = ( 0.0000000 0.0726140 0.5380292), wk = 0.0034602 k( 34) = ( 0.0000000 0.0907675 0.5475365), wk = 0.0034602 k( 35) = ( 0.0000000 0.1089210 0.5570438), wk = 0.0034602 k( 36) = ( 0.0000000 0.1270745 0.5665511), wk = 0.0034602 k( 37) = ( 0.0000000 0.1452279 0.5760583), wk = 0.0034602 k( 38) = ( 0.0000000 0.1633814 0.5855656), wk = 0.0034602 k( 39) = ( 0.0000000 0.1815349 0.5950729), wk = 0.0034602 k( 40) = ( 0.0000000 0.1996884 0.6045802), wk = 0.0034602 k( 41) = ( 0.0000000 0.2178419 0.6140875), wk = 0.0034602 k( 42) = ( 0.0000000 0.2359954 0.6235948), wk = 0.0034602 k( 43) = ( 0.0000000 0.2541489 0.6331021), wk = 0.0034602 k( 44) = ( 0.0000000 0.2723024 0.6426094), wk = 0.0034602 k( 45) = ( 0.0000000 0.2904559 0.6521167), wk = 0.0034602 k( 46) = ( 0.0000000 0.3086094 0.6616240), wk = 0.0034602 k( 47) = ( 0.0000000 0.3267629 0.6711313), wk = 0.0034602 k( 48) = ( 0.0000000 0.3449164 0.6806386), wk = 0.0034602 k( 49) = ( 0.0000000 0.3630699 0.6901459), wk = 0.0034602 k( 50) = ( 0.0000000 0.3812234 0.6996532), wk = 0.0034602 k( 51) = ( 0.0000000 0.3812234 0.6996532), wk = 0.0034602 k( 52) = ( 0.0000000 0.3886469 0.6871748), wk = 0.0034602 k( 53) = ( 0.0000000 0.3960704 0.6746965), wk = 0.0034602 k( 54) = ( 0.0000000 0.4034940 0.6622182), wk = 0.0034602 k( 55) = ( 0.0000000 0.4109175 0.6497399), wk = 0.0034602 k( 56) = ( 0.0000000 0.4183410 0.6372615), wk = 0.0034602 k( 57) = ( 0.0000000 0.4257646 0.6247832), wk = 0.0034602 k( 58) = ( 0.0000000 0.4331881 0.6123049), wk = 0.0034602 k( 59) = ( 0.0000000 0.4406117 0.5998266), wk = 0.0034602 k( 60) = ( 0.0000000 0.4480352 0.5873483), wk = 0.0034602 k( 61) = ( 0.0000000 0.4554588 0.5748699), wk = 0.0034602 k( 62) = ( 0.0000000 0.4628823 0.5623916), wk = 0.0034602 k( 63) = ( 0.0000000 0.4703058 0.5499133), wk = 0.0034602 k( 64) = ( 0.0000000 0.4777294 0.5374350), wk = 0.0034602 k( 65) = ( 0.0000000 0.4851529 0.5249566), wk = 0.0034602 k( 66) = ( 0.0000000 0.4925765 0.5124783), wk = 0.0034602 k( 67) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0034602 k( 68) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0034602 k( 69) = ( 0.0125000 0.5000000 0.5000000), wk = 0.0034602 k( 70) = ( 0.0250000 0.5000000 0.5000000), wk = 0.0034602 k( 71) = ( 0.0375000 0.5000000 0.5000000), wk = 0.0034602 k( 72) = ( 0.0500000 0.5000000 0.5000000), wk = 0.0034602 k( 73) = ( 0.0625000 0.5000000 0.5000000), wk = 0.0034602 k( 74) = ( 0.0750000 0.5000000 0.5000000), wk = 0.0034602 k( 75) = ( 0.0875000 0.5000000 0.5000000), wk = 0.0034602 k( 76) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0034602 k( 77) = ( 0.1125000 0.5000000 0.5000000), wk = 0.0034602 k( 78) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0034602 k( 79) = ( 0.1375000 0.5000000 0.5000000), wk = 0.0034602 k( 80) = ( 0.1500000 0.5000000 0.5000000), wk = 0.0034602 k( 81) = ( 0.1625000 0.5000000 0.5000000), wk = 0.0034602 k( 82) = ( 0.1750000 0.5000000 0.5000000), wk = 0.0034602 k( 83) = ( 0.1875000 0.5000000 0.5000000), wk = 0.0034602 k( 84) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0034602 k( 85) = ( 0.2125000 0.5000000 0.5000000), wk = 0.0034602 k( 86) = ( 0.2250000 0.5000000 0.5000000), wk = 0.0034602 k( 87) = ( 0.2375000 0.5000000 0.5000000), wk = 0.0034602 k( 88) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0034602 k( 89) = ( 0.2625000 0.5000000 0.5000000), wk = 0.0034602 k( 90) = ( 0.2750000 0.5000000 0.5000000), wk = 0.0034602 k( 91) = ( 0.2875000 0.5000000 0.5000000), wk = 0.0034602 k( 92) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0034602 k( 93) = ( 0.3125000 0.5000000 0.5000000), wk = 0.0034602 k( 94) = ( 0.3250000 0.5000000 0.5000000), wk = 0.0034602 k( 95) = ( 0.3375000 0.5000000 0.5000000), wk = 0.0034602 k( 96) = ( 0.3500000 0.5000000 0.5000000), wk = 0.0034602 k( 97) = ( 0.3625000 0.5000000 0.5000000), wk = 0.0034602 k( 98) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0034602 k( 99) = ( 0.3875000 0.5000000 0.5000000), wk = 0.0034602 k( 100) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0034602 k( 101) = ( 0.4125000 0.5000000 0.5000000), wk = 0.0034602 k( 102) = ( 0.4250000 0.5000000 0.5000000), wk = 0.0034602 k( 103) = ( 0.4375000 0.5000000 0.5000000), wk = 0.0034602 k( 104) = ( 0.4500000 0.5000000 0.5000000), wk = 0.0034602 k( 105) = ( 0.4625000 0.5000000 0.5000000), wk = 0.0034602 k( 106) = ( 0.4750000 0.5000000 0.5000000), wk = 0.0034602 k( 107) = ( 0.4875000 0.5000000 0.5000000), wk = 0.0034602 k( 108) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 109) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 110) = ( 0.5000000 0.5074235 0.4875217), wk = 0.0034602 k( 111) = ( 0.5000000 0.5148471 0.4750434), wk = 0.0034602 k( 112) = ( 0.5000000 0.5222706 0.4625650), wk = 0.0034602 k( 113) = ( 0.5000000 0.5296942 0.4500867), wk = 0.0034602 k( 114) = ( 0.5000000 0.5371177 0.4376084), wk = 0.0034602 k( 115) = ( 0.5000000 0.5445412 0.4251301), wk = 0.0034602 k( 116) = ( 0.5000000 0.5519648 0.4126518), wk = 0.0034602 k( 117) = ( 0.5000000 0.5593883 0.4001734), wk = 0.0034602 k( 118) = ( 0.5000000 0.5668119 0.3876951), wk = 0.0034602 k( 119) = ( 0.5000000 0.5742354 0.3752168), wk = 0.0034602 k( 120) = ( 0.5000000 0.5816590 0.3627385), wk = 0.0034602 k( 121) = ( 0.5000000 0.5890825 0.3502601), wk = 0.0034602 k( 122) = ( 0.5000000 0.5965060 0.3377818), wk = 0.0034602 k( 123) = ( 0.5000000 0.6039296 0.3253035), wk = 0.0034602 k( 124) = ( 0.5000000 0.6113531 0.3128252), wk = 0.0034602 k( 125) = ( 0.5000000 0.6187767 0.3003468), wk = 0.0034602 k( 126) = ( 0.5000000 0.6187767 0.3003468), wk = 0.0034602 k( 127) = ( 0.5000000 0.6108582 0.2803237), wk = 0.0034602 k( 128) = ( 0.5000000 0.6029398 0.2603006), wk = 0.0034602 k( 129) = ( 0.5000000 0.5950213 0.2402775), wk = 0.0034602 k( 130) = ( 0.5000000 0.5871029 0.2202544), wk = 0.0034602 k( 131) = ( 0.5000000 0.5791844 0.2002312), wk = 0.0034602 k( 132) = ( 0.5000000 0.5712660 0.1802081), wk = 0.0034602 k( 133) = ( 0.5000000 0.5633476 0.1601850), wk = 0.0034602 k( 134) = ( 0.5000000 0.5554291 0.1401619), wk = 0.0034602 k( 135) = ( 0.5000000 0.5475107 0.1201387), wk = 0.0034602 k( 136) = ( 0.5000000 0.5395922 0.1001156), wk = 0.0034602 k( 137) = ( 0.5000000 0.5316738 0.0800925), wk = 0.0034602 k( 138) = ( 0.5000000 0.5237553 0.0600694), wk = 0.0034602 k( 139) = ( 0.5000000 0.5158369 0.0400462), wk = 0.0034602 k( 140) = ( 0.5000000 0.5079184 0.0200231), wk = 0.0034602 k( 141) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034602 k( 142) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034602 k( 143) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0034602 k( 144) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0034602 k( 145) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0034602 k( 146) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0034602 k( 147) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0034602 k( 148) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0034602 k( 149) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0034602 k( 150) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0034602 k( 151) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0034602 k( 152) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0034602 k( 153) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0034602 k( 154) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0034602 k( 155) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0034602 k( 156) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0034602 k( 157) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0034602 k( 158) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0034602 k( 159) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0034602 k( 160) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0034602 k( 161) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0034602 k( 162) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0034602 k( 163) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0034602 k( 164) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0034602 k( 165) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0034602 k( 166) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0034602 k( 167) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0034602 k( 168) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0034602 k( 169) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0034602 k( 170) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0034602 k( 171) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0034602 k( 172) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0034602 k( 173) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0034602 k( 174) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0034602 k( 175) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0034602 k( 176) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0034602 k( 177) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0034602 k( 178) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0034602 k( 179) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0034602 k( 180) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0034602 k( 181) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0034602 k( 182) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034602 k( 183) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034602 k( 184) = ( 0.0000000 0.5079184 0.0200231), wk = 0.0034602 k( 185) = ( 0.0000000 0.5158369 0.0400462), wk = 0.0034602 k( 186) = ( 0.0000000 0.5237553 0.0600694), wk = 0.0034602 k( 187) = ( 0.0000000 0.5316738 0.0800925), wk = 0.0034602 k( 188) = ( 0.0000000 0.5395922 0.1001156), wk = 0.0034602 k( 189) = ( 0.0000000 0.5475107 0.1201387), wk = 0.0034602 k( 190) = ( 0.0000000 0.5554291 0.1401619), wk = 0.0034602 k( 191) = ( 0.0000000 0.5633476 0.1601850), wk = 0.0034602 k( 192) = ( 0.0000000 0.5712660 0.1802081), wk = 0.0034602 k( 193) = ( 0.0000000 0.5791844 0.2002312), wk = 0.0034602 k( 194) = ( 0.0000000 0.5871029 0.2202544), wk = 0.0034602 k( 195) = ( 0.0000000 0.5950213 0.2402775), wk = 0.0034602 k( 196) = ( 0.0000000 0.6029398 0.2603006), wk = 0.0034602 k( 197) = ( 0.0000000 0.6108582 0.2803237), wk = 0.0034602 k( 198) = ( 0.0000000 0.6187767 0.3003468), wk = 0.0034602 k( 199) = ( 0.5000000 0.3812234 0.6996532), wk = 0.0034602 k( 200) = ( 0.5000000 0.3630699 0.6901459), wk = 0.0034602 k( 201) = ( 0.5000000 0.3449164 0.6806386), wk = 0.0034602 k( 202) = ( 0.5000000 0.3267629 0.6711313), wk = 0.0034602 k( 203) = ( 0.5000000 0.3086094 0.6616240), wk = 0.0034602 k( 204) = ( 0.5000000 0.2904559 0.6521167), wk = 0.0034602 k( 205) = ( 0.5000000 0.2723024 0.6426094), wk = 0.0034602 k( 206) = ( 0.5000000 0.2541489 0.6331021), wk = 0.0034602 k( 207) = ( 0.5000000 0.2359954 0.6235948), wk = 0.0034602 k( 208) = ( 0.5000000 0.2178419 0.6140875), wk = 0.0034602 k( 209) = ( 0.5000000 0.1996884 0.6045802), wk = 0.0034602 k( 210) = ( 0.5000000 0.1815349 0.5950729), wk = 0.0034602 k( 211) = ( 0.5000000 0.1633814 0.5855656), wk = 0.0034602 k( 212) = ( 0.5000000 0.1452279 0.5760583), wk = 0.0034602 k( 213) = ( 0.5000000 0.1270745 0.5665510), wk = 0.0034602 k( 214) = ( 0.5000000 0.1089210 0.5570438), wk = 0.0034602 k( 215) = ( 0.5000000 0.0907675 0.5475365), wk = 0.0034602 k( 216) = ( 0.5000000 0.0726140 0.5380292), wk = 0.0034602 k( 217) = ( 0.5000000 0.0544605 0.5285219), wk = 0.0034602 k( 218) = ( 0.5000000 0.0363070 0.5190146), wk = 0.0034602 k( 219) = ( 0.5000000 0.0181535 0.5095073), wk = 0.0034602 k( 220) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0034602 k( 221) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0034602 k( 222) = ( 0.5000000 -0.0000000 0.4814815), wk = 0.0034602 k( 223) = ( 0.5000000 -0.0000000 0.4629630), wk = 0.0034602 k( 224) = ( 0.5000000 -0.0000000 0.4444444), wk = 0.0034602 k( 225) = ( 0.5000000 -0.0000000 0.4259259), wk = 0.0034602 k( 226) = ( 0.5000000 -0.0000000 0.4074074), wk = 0.0034602 k( 227) = ( 0.5000000 -0.0000000 0.3888889), wk = 0.0034602 k( 228) = ( 0.5000000 -0.0000000 0.3703704), wk = 0.0034602 k( 229) = ( 0.5000000 -0.0000000 0.3518519), wk = 0.0034602 k( 230) = ( 0.5000000 -0.0000000 0.3333333), wk = 0.0034602 k( 231) = ( 0.5000000 -0.0000000 0.3148148), wk = 0.0034602 k( 232) = ( 0.5000000 -0.0000000 0.2962963), wk = 0.0034602 k( 233) = ( 0.5000000 -0.0000000 0.2777778), wk = 0.0034602 k( 234) = ( 0.5000000 -0.0000000 0.2592593), wk = 0.0034602 k( 235) = ( 0.5000000 -0.0000000 0.2407407), wk = 0.0034602 k( 236) = ( 0.5000000 -0.0000000 0.2222222), wk = 0.0034602 k( 237) = ( 0.5000000 -0.0000000 0.2037037), wk = 0.0034602 k( 238) = ( 0.5000000 -0.0000000 0.1851852), wk = 0.0034602 k( 239) = ( 0.5000000 -0.0000000 0.1666667), wk = 0.0034602 k( 240) = ( 0.5000000 -0.0000000 0.1481482), wk = 0.0034602 k( 241) = ( 0.5000000 -0.0000000 0.1296296), wk = 0.0034602 k( 242) = ( 0.5000000 -0.0000000 0.1111111), wk = 0.0034602 k( 243) = ( 0.5000000 -0.0000000 0.0925926), wk = 0.0034602 k( 244) = ( 0.5000000 -0.0000000 0.0740741), wk = 0.0034602 k( 245) = ( 0.5000000 -0.0000000 0.0555556), wk = 0.0034602 k( 246) = ( 0.5000000 -0.0000000 0.0370370), wk = 0.0034602 k( 247) = ( 0.5000000 -0.0000000 0.0185185), wk = 0.0034602 k( 248) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0034602 k( 249) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034602 k( 250) = ( 0.0125000 -0.0000000 0.5000000), wk = 0.0034602 k( 251) = ( 0.0250000 -0.0000000 0.5000000), wk = 0.0034602 k( 252) = ( 0.0375000 -0.0000000 0.5000000), wk = 0.0034602 k( 253) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0034602 k( 254) = ( 0.0625000 -0.0000000 0.5000000), wk = 0.0034602 k( 255) = ( 0.0750000 -0.0000000 0.5000000), wk = 0.0034602 k( 256) = ( 0.0875000 0.0000000 0.5000000), wk = 0.0034602 k( 257) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0034602 k( 258) = ( 0.1125000 -0.0000000 0.5000000), wk = 0.0034602 k( 259) = ( 0.1250000 -0.0000000 0.5000000), wk = 0.0034602 k( 260) = ( 0.1375000 -0.0000000 0.5000000), wk = 0.0034602 k( 261) = ( 0.1500000 -0.0000000 0.5000000), wk = 0.0034602 k( 262) = ( 0.1625000 -0.0000000 0.5000000), wk = 0.0034602 k( 263) = ( 0.1750000 0.0000000 0.5000000), wk = 0.0034602 k( 264) = ( 0.1875000 -0.0000000 0.5000000), wk = 0.0034602 k( 265) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0034602 k( 266) = ( 0.2125000 -0.0000000 0.5000000), wk = 0.0034602 k( 267) = ( 0.2250000 -0.0000000 0.5000000), wk = 0.0034602 k( 268) = ( 0.2375000 0.0000000 0.5000000), wk = 0.0034602 k( 269) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0034602 k( 270) = ( 0.2625000 -0.0000000 0.5000000), wk = 0.0034602 k( 271) = ( 0.2750000 -0.0000000 0.5000000), wk = 0.0034602 k( 272) = ( 0.2875000 -0.0000000 0.5000000), wk = 0.0034602 k( 273) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0034602 k( 274) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0034602 k( 275) = ( 0.3250000 -0.0000000 0.5000000), wk = 0.0034602 k( 276) = ( 0.3375000 -0.0000000 0.5000000), wk = 0.0034602 k( 277) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0034602 k( 278) = ( 0.3625000 -0.0000000 0.5000000), wk = 0.0034602 k( 279) = ( 0.3750000 -0.0000000 0.5000000), wk = 0.0034602 k( 280) = ( 0.3875000 -0.0000000 0.5000000), wk = 0.0034602 k( 281) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0034602 k( 282) = ( 0.4125000 -0.0000000 0.5000000), wk = 0.0034602 k( 283) = ( 0.4250000 -0.0000000 0.5000000), wk = 0.0034602 k( 284) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0034602 k( 285) = ( 0.4500000 -0.0000000 0.5000000), wk = 0.0034602 k( 286) = ( 0.4625000 0.0000000 0.5000000), wk = 0.0034602 k( 287) = ( 0.4750000 0.0000000 0.5000000), wk = 0.0034602 k( 288) = ( 0.4875000 -0.0000000 0.5000000), wk = 0.0034602 k( 289) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0034602 Dense grid: 89089 G-vectors FFT dimensions: ( 45, 64, 72) Smooth grid: 39413 G-vectors FFT dimensions: ( 36, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 276, 52) NL pseudopotentials 0.24 Mb ( 138, 112) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2477) G-vector shells 0.02 Mb ( 2419) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 276, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.18 Mb ( 112, 2, 52) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./NO.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 2.1 secs Computing kpt #: 4 total cpu time spent up to now is 2.4 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 3.1 secs Computing kpt #: 7 total cpu time spent up to now is 3.4 secs Computing kpt #: 8 total cpu time spent up to now is 3.7 secs Computing kpt #: 9 total cpu time spent up to now is 4.1 secs Computing kpt #: 10 total cpu time spent up to now is 4.4 secs Computing kpt #: 11 total cpu time spent up to now is 4.7 secs Computing kpt #: 12 total cpu time spent up to now is 5.1 secs Computing kpt #: 13 total cpu time spent up to now is 5.4 secs Computing kpt #: 14 total cpu time spent up to now is 5.7 secs Computing kpt #: 15 total cpu time spent up to now is 6.1 secs Computing kpt #: 16 total cpu time spent up to now is 6.4 secs Computing kpt #: 17 total cpu time spent up to now is 6.7 secs Computing kpt #: 18 total cpu time spent up to now is 7.1 secs Computing kpt #: 19 total cpu time spent up to now is 7.4 secs Computing kpt #: 20 total cpu time spent up to now is 7.8 secs Computing kpt #: 21 total cpu time spent up to now is 8.1 secs Computing kpt #: 22 total cpu time spent up to now is 8.4 secs Computing kpt #: 23 total cpu time spent up to now is 8.8 secs Computing kpt #: 24 total cpu time spent up to now is 9.1 secs Computing kpt #: 25 total cpu time spent up to now is 9.5 secs Computing kpt #: 26 total cpu time spent up to now is 9.8 secs Computing kpt #: 27 total cpu time spent up to now is 10.1 secs Computing kpt #: 28 total cpu time spent up to now is 10.5 secs Computing kpt #: 29 total cpu time spent up to now is 10.8 secs Computing kpt #: 30 total cpu time spent up to now is 11.1 secs Computing kpt #: 31 total cpu time spent up to now is 11.5 secs Computing kpt #: 32 total cpu time spent up to now is 11.8 secs Computing kpt #: 33 total cpu time spent up to now is 12.1 secs Computing kpt #: 34 total cpu time spent up to now is 12.5 secs Computing kpt #: 35 total cpu time spent up to now is 12.8 secs Computing kpt #: 36 total cpu time spent up to now is 13.2 secs Computing kpt #: 37 total cpu time spent up to now is 13.5 secs Computing kpt #: 38 total cpu time spent up to now is 13.8 secs Computing kpt #: 39 total cpu time spent up to now is 14.2 secs Computing kpt #: 40 total cpu time spent up to now is 14.5 secs Computing kpt #: 41 total cpu time spent up to now is 14.9 secs Computing kpt #: 42 total cpu time spent up to now is 15.2 secs Computing kpt #: 43 total cpu time spent up to now is 15.6 secs Computing kpt #: 44 total cpu time spent up to now is 15.9 secs Computing kpt #: 45 total cpu time spent up to now is 16.3 secs Computing kpt #: 46 total cpu time spent up to now is 16.6 secs Computing kpt #: 47 total cpu time spent up to now is 17.0 secs Computing kpt #: 48 total cpu time spent up to now is 17.3 secs Computing kpt #: 49 total cpu time spent up to now is 17.7 secs Computing kpt #: 50 total cpu time spent up to now is 18.0 secs Computing kpt #: 51 total cpu time spent up to now is 18.4 secs Computing kpt #: 52 total cpu time spent up to now is 18.7 secs Computing kpt #: 53 total cpu time spent up to now is 19.1 secs Computing kpt #: 54 total cpu time spent up to now is 19.4 secs Computing kpt #: 55 total cpu time spent up to now is 19.8 secs Computing kpt #: 56 total cpu time spent up to now is 20.1 secs Computing kpt #: 57 total cpu time spent up to now is 20.4 secs Computing kpt #: 58 total cpu time spent up to now is 20.8 secs Computing kpt #: 59 total cpu time spent up to now is 21.1 secs Computing kpt #: 60 total cpu time spent up to now is 21.5 secs Computing kpt #: 61 total cpu time spent up to now is 21.8 secs Computing kpt #: 62 total cpu time spent up to now is 22.2 secs Computing kpt #: 63 total cpu time spent up to now is 22.5 secs Computing kpt #: 64 total cpu time spent up to now is 22.8 secs Computing kpt #: 65 total cpu time spent up to now is 23.2 secs Computing kpt #: 66 total cpu time spent up to now is 23.5 secs Computing kpt #: 67 total cpu time spent up to now is 23.9 secs Computing kpt #: 68 total cpu time spent up to now is 24.2 secs Computing kpt #: 69 total cpu time spent up to now is 24.6 secs Computing kpt #: 70 total cpu time spent up to now is 24.9 secs Computing kpt #: 71 total cpu time spent up to now is 25.3 secs Computing kpt #: 72 total cpu time spent up to now is 25.6 secs Computing kpt #: 73 total cpu time spent up to now is 26.0 secs Computing kpt #: 74 total cpu time spent up to now is 26.3 secs Computing kpt #: 75 total cpu time spent up to now is 26.8 secs Computing kpt #: 76 total cpu time spent up to now is 27.1 secs Computing kpt #: 77 total cpu time spent up to now is 27.5 secs Computing kpt #: 78 total cpu time spent up to now is 27.9 secs Computing kpt #: 79 total cpu time spent up to now is 28.3 secs Computing kpt #: 80 total cpu time spent up to now is 28.7 secs Computing kpt #: 81 total cpu time spent up to now is 29.1 secs Computing kpt #: 82 total cpu time spent up to now is 29.5 secs Computing kpt #: 83 total cpu time spent up to now is 30.0 secs Computing kpt #: 84 total cpu time spent up to now is 30.4 secs Computing kpt #: 85 total cpu time spent up to now is 30.8 secs Computing kpt #: 86 total cpu time spent up to now is 31.2 secs Computing kpt #: 87 total cpu time spent up to now is 31.7 secs Computing kpt #: 88 total cpu time spent up to now is 32.1 secs Computing kpt #: 89 total cpu time spent up to now is 32.5 secs Computing kpt #: 90 total cpu time spent up to now is 33.0 secs Computing kpt #: 91 total cpu time spent up to now is 33.4 secs Computing kpt #: 92 total cpu time spent up to now is 33.9 secs Computing kpt #: 93 total cpu time spent up to now is 34.3 secs Computing kpt #: 94 total cpu time spent up to now is 34.7 secs Computing kpt #: 95 total cpu time spent up to now is 35.2 secs Computing kpt #: 96 total cpu time spent up to now is 35.6 secs Computing kpt #: 97 total cpu time spent up to now is 36.1 secs Computing kpt #: 98 total cpu time spent up to now is 36.5 secs Computing kpt #: 99 total cpu time spent up to now is 37.0 secs Computing kpt #: 100 total cpu time spent up to now is 37.4 secs Computing kpt #: 101 total cpu time spent up to now is 37.8 secs Computing kpt #: 102 total cpu time spent up to now is 38.3 secs Computing kpt #: 103 total cpu time spent up to now is 38.7 secs Computing kpt #: 104 total cpu time spent up to now is 39.2 secs Computing kpt #: 105 total cpu time spent up to now is 39.6 secs Computing kpt #: 106 total cpu time spent up to now is 40.0 secs Computing kpt #: 107 total cpu time spent up to now is 40.5 secs Computing kpt #: 108 total cpu time spent up to now is 40.9 secs Computing kpt #: 109 total cpu time spent up to now is 41.4 secs Computing kpt #: 110 total cpu time spent up to now is 41.8 secs Computing kpt #: 111 total cpu time spent up to now is 42.3 secs Computing kpt #: 112 total cpu time spent up to now is 42.7 secs Computing kpt #: 113 total cpu time spent up to now is 43.1 secs Computing kpt #: 114 total cpu time spent up to now is 43.6 secs Computing kpt #: 115 total cpu time spent up to now is 44.1 secs Computing kpt #: 116 total cpu time spent up to now is 44.5 secs Computing kpt #: 117 total cpu time spent up to now is 45.0 secs Computing kpt #: 118 total cpu time spent up to now is 45.4 secs Computing kpt #: 119 total cpu time spent up to now is 45.9 secs Computing kpt #: 120 total cpu time spent up to now is 46.3 secs Computing kpt #: 121 total cpu time spent up to now is 46.8 secs Computing kpt #: 122 total cpu time spent up to now is 47.3 secs Computing kpt #: 123 total cpu time spent up to now is 47.7 secs Computing kpt #: 124 total cpu time spent up to now is 48.2 secs Computing kpt #: 125 total cpu time spent up to now is 48.7 secs Computing kpt #: 126 total cpu time spent up to now is 49.1 secs Computing kpt #: 127 total cpu time spent up to now is 49.6 secs Computing kpt #: 128 total cpu time spent up to now is 50.0 secs Computing kpt #: 129 total cpu time spent up to now is 50.5 secs Computing kpt #: 130 total cpu time spent up to now is 50.9 secs Computing kpt #: 131 total cpu time spent up to now is 51.4 secs Computing kpt #: 132 total cpu time spent up to now is 51.9 secs Computing kpt #: 133 total cpu time spent up to now is 52.3 secs Computing kpt #: 134 total cpu time spent up to now is 52.8 secs Computing kpt #: 135 total cpu time spent up to now is 53.2 secs Computing kpt #: 136 total cpu time spent up to now is 53.7 secs Computing kpt #: 137 total cpu time spent up to now is 54.1 secs Computing kpt #: 138 total cpu time spent up to now is 54.6 secs Computing kpt #: 139 total cpu time spent up to now is 55.1 secs Computing kpt #: 140 total cpu time spent up to now is 55.5 secs Computing kpt #: 141 total cpu time spent up to now is 56.0 secs Computing kpt #: 142 total cpu time spent up to now is 56.4 secs Computing kpt #: 143 total cpu time spent up to now is 56.9 secs Computing kpt #: 144 total cpu time spent up to now is 57.4 secs Computing kpt #: 145 total cpu time spent up to now is 57.8 secs Computing kpt #: 146 total cpu time spent up to now is 58.3 secs Computing kpt #: 147 total cpu time spent up to now is 58.7 secs Computing kpt #: 148 total cpu time spent up to now is 59.2 secs Computing kpt #: 149 total cpu time spent up to now is 59.6 secs Computing kpt #: 150 total cpu time spent up to now is 60.1 secs Computing kpt #: 151 total cpu time spent up to now is 60.5 secs Computing kpt #: 152 total cpu time spent up to now is 61.0 secs Computing kpt #: 153 total cpu time spent up to now is 61.4 secs Computing kpt #: 154 total cpu time spent up to now is 61.9 secs Computing kpt #: 155 total cpu time spent up to now is 62.3 secs Computing kpt #: 156 total cpu time spent up to now is 62.8 secs Computing kpt #: 157 total cpu time spent up to now is 63.2 secs Computing kpt #: 158 total cpu time spent up to now is 63.6 secs Computing kpt #: 159 total cpu time spent up to now is 64.1 secs Computing kpt #: 160 total cpu time spent up to now is 64.5 secs Computing kpt #: 161 total cpu time spent up to now is 64.9 secs Computing kpt #: 162 total cpu time spent up to now is 65.3 secs Computing kpt #: 163 total cpu time spent up to now is 65.8 secs Computing kpt #: 164 total cpu time spent up to now is 66.1 secs Computing kpt #: 165 total cpu time spent up to now is 66.6 secs Computing kpt #: 166 total cpu time spent up to now is 66.9 secs Computing kpt #: 167 total cpu time spent up to now is 67.3 secs Computing kpt #: 168 total cpu time spent up to now is 67.8 secs Computing kpt #: 169 total cpu time spent up to now is 68.1 secs Computing kpt #: 170 total cpu time spent up to now is 68.5 secs Computing kpt #: 171 total cpu time spent up to now is 68.8 secs Computing kpt #: 172 total cpu time spent up to now is 69.2 secs Computing kpt #: 173 total cpu time spent up to now is 69.5 secs Computing kpt #: 174 total cpu time spent up to now is 69.9 secs Computing kpt #: 175 total cpu time spent up to now is 70.2 secs Computing kpt #: 176 total cpu time spent up to now is 70.5 secs Computing kpt #: 177 total cpu time spent up to now is 70.9 secs Computing kpt #: 178 total cpu time spent up to now is 71.2 secs Computing kpt #: 179 total cpu time spent up to now is 71.7 secs Computing kpt #: 180 total cpu time spent up to now is 72.0 secs Computing kpt #: 181 total cpu time spent up to now is 72.4 secs Computing kpt #: 182 total cpu time spent up to now is 72.7 secs Computing kpt #: 183 total cpu time spent up to now is 73.0 secs Computing kpt #: 184 total cpu time spent up to now is 73.4 secs Computing kpt #: 185 total cpu time spent up to now is 73.7 secs Computing kpt #: 186 total cpu time spent up to now is 74.0 secs Computing kpt #: 187 total cpu time spent up to now is 74.4 secs Computing kpt #: 188 total cpu time spent up to now is 74.7 secs Computing kpt #: 189 total cpu time spent up to now is 75.1 secs Computing kpt #: 190 total cpu time spent up to now is 75.4 secs Computing kpt #: 191 total cpu time spent up to now is 75.7 secs Computing kpt #: 192 total cpu time spent up to now is 76.1 secs Computing kpt #: 193 total cpu time spent up to now is 76.4 secs Computing kpt #: 194 total cpu time spent up to now is 76.8 secs Computing kpt #: 195 total cpu time spent up to now is 77.1 secs Computing kpt #: 196 total cpu time spent up to now is 77.4 secs Computing kpt #: 197 total cpu time spent up to now is 77.8 secs Computing kpt #: 198 total cpu time spent up to now is 78.1 secs Computing kpt #: 199 total cpu time spent up to now is 78.6 secs Computing kpt #: 200 total cpu time spent up to now is 79.0 secs Computing kpt #: 201 total cpu time spent up to now is 79.5 secs Computing kpt #: 202 total cpu time spent up to now is 79.9 secs Computing kpt #: 203 total cpu time spent up to now is 80.3 secs Computing kpt #: 204 total cpu time spent up to now is 80.8 secs Computing kpt #: 205 total cpu time spent up to now is 81.2 secs Computing kpt #: 206 total cpu time spent up to now is 81.6 secs Computing kpt #: 207 total cpu time spent up to now is 82.1 secs Computing kpt #: 208 total cpu time spent up to now is 82.5 secs Computing kpt #: 209 total cpu time spent up to now is 82.9 secs Computing kpt #: 210 total cpu time spent up to now is 83.3 secs Computing kpt #: 211 total cpu time spent up to now is 83.8 secs Computing kpt #: 212 total cpu time spent up to now is 84.1 secs Computing kpt #: 213 total cpu time spent up to now is 84.5 secs Computing kpt #: 214 total cpu time spent up to now is 84.8 secs Computing kpt #: 215 total cpu time spent up to now is 85.2 secs Computing kpt #: 216 total cpu time spent up to now is 85.5 secs Computing kpt #: 217 total cpu time spent up to now is 85.9 secs Computing kpt #: 218 total cpu time spent up to now is 86.2 secs Computing kpt #: 219 total cpu time spent up to now is 86.5 secs Computing kpt #: 220 total cpu time spent up to now is 86.9 secs Computing kpt #: 221 total cpu time spent up to now is 87.2 secs Computing kpt #: 222 total cpu time spent up to now is 87.6 secs Computing kpt #: 223 total cpu time spent up to now is 87.9 secs Computing kpt #: 224 total cpu time spent up to now is 88.3 secs Computing kpt #: 225 total cpu time spent up to now is 88.6 secs Computing kpt #: 226 total cpu time spent up to now is 88.9 secs Computing kpt #: 227 total cpu time spent up to now is 89.3 secs Computing kpt #: 228 total cpu time spent up to now is 89.6 secs Computing kpt #: 229 total cpu time spent up to now is 90.0 secs Computing kpt #: 230 total cpu time spent up to now is 90.3 secs Computing kpt #: 231 total cpu time spent up to now is 90.7 secs Computing kpt #: 232 total cpu time spent up to now is 91.0 secs Computing kpt #: 233 total cpu time spent up to now is 91.4 secs Computing kpt #: 234 total cpu time spent up to now is 91.7 secs Computing kpt #: 235 total cpu time spent up to now is 92.1 secs Computing kpt #: 236 total cpu time spent up to now is 92.4 secs Computing kpt #: 237 total cpu time spent up to now is 92.7 secs Computing kpt #: 238 total cpu time spent up to now is 93.1 secs Computing kpt #: 239 total cpu time spent up to now is 93.4 secs Computing kpt #: 240 total cpu time spent up to now is 93.8 secs Computing kpt #: 241 total cpu time spent up to now is 94.1 secs Computing kpt #: 242 total cpu time spent up to now is 94.5 secs Computing kpt #: 243 total cpu time spent up to now is 94.8 secs Computing kpt #: 244 total cpu time spent up to now is 95.2 secs Computing kpt #: 245 total cpu time spent up to now is 95.5 secs Computing kpt #: 246 total cpu time spent up to now is 95.9 secs Computing kpt #: 247 total cpu time spent up to now is 96.2 secs Computing kpt #: 248 total cpu time spent up to now is 96.6 secs Computing kpt #: 249 total cpu time spent up to now is 96.9 secs Computing kpt #: 250 total cpu time spent up to now is 97.2 secs Computing kpt #: 251 total cpu time spent up to now is 97.6 secs Computing kpt #: 252 total cpu time spent up to now is 97.9 secs Computing kpt #: 253 total cpu time spent up to now is 98.3 secs Computing kpt #: 254 total cpu time spent up to now is 98.6 secs Computing kpt #: 255 total cpu time spent up to now is 98.9 secs Computing kpt #: 256 total cpu time spent up to now is 99.3 secs Computing kpt #: 257 total cpu time spent up to now is 99.6 secs Computing kpt #: 258 total cpu time spent up to now is 99.9 secs Computing kpt #: 259 total cpu time spent up to now is 100.3 secs Computing kpt #: 260 total cpu time spent up to now is 100.6 secs Computing kpt #: 261 total cpu time spent up to now is 101.0 secs Computing kpt #: 262 total cpu time spent up to now is 101.3 secs Computing kpt #: 263 total cpu time spent up to now is 101.6 secs Computing kpt #: 264 total cpu time spent up to now is 102.0 secs Computing kpt #: 265 total cpu time spent up to now is 102.3 secs Computing kpt #: 266 total cpu time spent up to now is 102.7 secs Computing kpt #: 267 total cpu time spent up to now is 103.0 secs Computing kpt #: 268 total cpu time spent up to now is 103.3 secs Computing kpt #: 269 total cpu time spent up to now is 103.7 secs Computing kpt #: 270 total cpu time spent up to now is 104.0 secs Computing kpt #: 271 total cpu time spent up to now is 104.4 secs Computing kpt #: 272 total cpu time spent up to now is 104.7 secs Computing kpt #: 273 total cpu time spent up to now is 105.1 secs Computing kpt #: 274 total cpu time spent up to now is 105.4 secs Computing kpt #: 275 total cpu time spent up to now is 105.8 secs Computing kpt #: 276 total cpu time spent up to now is 106.1 secs Computing kpt #: 277 total cpu time spent up to now is 106.6 secs Computing kpt #: 278 total cpu time spent up to now is 106.9 secs Computing kpt #: 279 total cpu time spent up to now is 107.3 secs Computing kpt #: 280 total cpu time spent up to now is 107.6 secs Computing kpt #: 281 total cpu time spent up to now is 107.9 secs Computing kpt #: 282 total cpu time spent up to now is 108.3 secs Computing kpt #: 283 total cpu time spent up to now is 108.6 secs Computing kpt #: 284 total cpu time spent up to now is 108.9 secs Computing kpt #: 285 total cpu time spent up to now is 109.3 secs Computing kpt #: 286 total cpu time spent up to now is 109.6 secs Computing kpt #: 287 total cpu time spent up to now is 110.0 secs Computing kpt #: 288 total cpu time spent up to now is 110.3 secs Computing kpt #: 289 total cpu time spent up to now is 110.6 secs ethr = 2.27E-08, avg # of iterations = 12.5 total cpu time spent up to now is 110.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4913 PWs) bands (ev): -27.1349 -27.1349 -27.0910 -27.0910 -26.7444 -26.7444 -26.7438 -26.7438 -10.9317 -10.9317 -10.7284 -10.7284 -10.2657 -10.2657 -10.2035 -10.2035 -8.5637 -8.5637 -8.4303 -8.4303 -7.8289 -7.8289 -7.5360 -7.5360 -7.2958 -7.2958 -7.2144 -7.2144 -6.6017 -6.6017 -6.4915 -6.4915 -6.2923 -6.2923 -5.7364 -5.7364 -5.3473 -5.3473 -5.3005 -5.3005 1.4818 1.4818 1.7730 1.7730 1.8305 1.8305 2.1720 2.1720 2.3024 2.3024 2.4431 2.4431 k = 0.0000 0.0000 0.0123 ( 4905 PWs) bands (ev): -27.1349 -27.1349 -27.0910 -27.0910 -26.7444 -26.7444 -26.7438 -26.7438 -10.9315 -10.9315 -10.7286 -10.7286 -10.2656 -10.2656 -10.2035 -10.2035 -8.5637 -8.5637 -8.4305 -8.4305 -7.8289 -7.8289 -7.5368 -7.5368 -7.2958 -7.2958 -7.2146 -7.2146 -6.6004 -6.6004 -6.4913 -6.4913 -6.2925 -6.2925 -5.7368 -5.7368 -5.3472 -5.3472 -5.3005 -5.3005 1.4822 1.4822 1.7730 1.7730 1.8306 1.8306 2.1715 2.1715 2.3024 2.3024 2.4429 2.4429 k = 0.0000 0.0000 0.0246 ( 4904 PWs) bands (ev): -27.1348 -27.1348 -27.0911 -27.0911 -26.7444 -26.7444 -26.7438 -26.7438 -10.9310 -10.9310 -10.7291 -10.7291 -10.2654 -10.2654 -10.2036 -10.2036 -8.5634 -8.5634 -8.4309 -8.4309 -7.8289 -7.8289 -7.5392 -7.5392 -7.2957 -7.2957 -7.2149 -7.2149 -6.5964 -6.5964 -6.4907 -6.4907 -6.2929 -6.2929 -5.7382 -5.7382 -5.3470 -5.3470 -5.3005 -5.3005 1.4834 1.4834 1.7728 1.7728 1.8310 1.8310 2.1699 2.1699 2.3026 2.3026 2.4424 2.4424 k = 0.0000 0.0000 0.0369 ( 4906 PWs) bands (ev): -27.1346 -27.1346 -27.0913 -27.0913 -26.7444 -26.7444 -26.7438 -26.7438 -10.9301 -10.9301 -10.7299 -10.7299 -10.2649 -10.2649 -10.2037 -10.2037 -8.5631 -8.5631 -8.4317 -8.4317 -7.8288 -7.8288 -7.5432 -7.5432 -7.2957 -7.2957 -7.2155 -7.2155 -6.5900 -6.5900 -6.4897 -6.4897 -6.2936 -6.2936 -5.7405 -5.7405 -5.3465 -5.3465 -5.3005 -5.3005 1.4853 1.4853 1.7726 1.7726 1.8315 1.8315 2.1673 2.1673 2.3029 2.3029 2.4415 2.4415 k = 0.0000 0.0000 0.0492 ( 4907 PWs) bands (ev): -27.1343 -27.1343 -27.0916 -27.0916 -26.7444 -26.7444 -26.7438 -26.7438 -10.9289 -10.9289 -10.7311 -10.7311 -10.2643 -10.2643 -10.2038 -10.2038 -8.5626 -8.5626 -8.4328 -8.4328 -7.8288 -7.8288 -7.5486 -7.5486 -7.2955 -7.2955 -7.2164 -7.2164 -6.5811 -6.5811 -6.4883 -6.4883 -6.2945 -6.2945 -5.7436 -5.7436 -5.3459 -5.3459 -5.3004 -5.3004 1.4881 1.4881 1.7723 1.7723 1.8323 1.8323 2.1637 2.1637 2.3034 2.3034 2.4402 2.4402 k = 0.0000 0.0000 0.0615 ( 4901 PWs) bands (ev): -27.1340 -27.1340 -27.0919 -27.0919 -26.7444 -26.7444 -26.7438 -26.7438 -10.9274 -10.9274 -10.7326 -10.7326 -10.2636 -10.2636 -10.2039 -10.2039 -8.5619 -8.5619 -8.4341 -8.4341 -7.8288 -7.8288 -7.5554 -7.5554 -7.2954 -7.2954 -7.2174 -7.2174 -6.5698 -6.5698 -6.4866 -6.4866 -6.2957 -6.2957 -5.7478 -5.7478 -5.3450 -5.3450 -5.3003 -5.3003 1.4916 1.4916 1.7719 1.7719 1.8333 1.8333 2.1591 2.1591 2.3040 2.3040 2.4387 2.4387 k = 0.0000 0.0000 0.0739 ( 4897 PWs) bands (ev): -27.1336 -27.1336 -27.0923 -27.0923 -26.7444 -26.7444 -26.7438 -26.7438 -10.9255 -10.9255 -10.7344 -10.7344 -10.2626 -10.2626 -10.2041 -10.2041 -8.5611 -8.5611 -8.4357 -8.4357 -7.8287 -7.8287 -7.5634 -7.5634 -7.2952 -7.2952 -7.2187 -7.2187 -6.5564 -6.5564 -6.4844 -6.4844 -6.2972 -6.2972 -5.7528 -5.7528 -5.3441 -5.3441 -5.3003 -5.3003 1.4959 1.4959 1.7714 1.7714 1.8345 1.8345 2.1535 2.1535 2.3047 2.3047 2.4368 2.4368 k = 0.0000 0.0000 0.0862 ( 4900 PWs) bands (ev): -27.1331 -27.1331 -27.0928 -27.0928 -26.7444 -26.7444 -26.7438 -26.7438 -10.9234 -10.9234 -10.7365 -10.7365 -10.2616 -10.2616 -10.2044 -10.2044 -8.5602 -8.5602 -8.4376 -8.4376 -7.8285 -7.8285 -7.5724 -7.5724 -7.2950 -7.2950 -7.2203 -7.2203 -6.5411 -6.5411 -6.4819 -6.4819 -6.2990 -6.2990 -5.7587 -5.7587 -5.3430 -5.3430 -5.3002 -5.3002 1.5009 1.5009 1.7707 1.7707 1.8360 1.8360 2.1470 2.1470 2.3055 2.3055 2.4346 2.4346 k = 0.0000 0.0000 0.0985 ( 4898 PWs) bands (ev): -27.1326 -27.1326 -27.0933 -27.0933 -26.7444 -26.7444 -26.7438 -26.7438 -10.9209 -10.9209 -10.7390 -10.7390 -10.2603 -10.2603 -10.2047 -10.2047 -8.5591 -8.5591 -8.4398 -8.4398 -7.8283 -7.8283 -7.5823 -7.5823 -7.2947 -7.2947 -7.2220 -7.2220 -6.5239 -6.5239 -6.4790 -6.4790 -6.3010 -6.3010 -5.7656 -5.7656 -5.3417 -5.3417 -5.3001 -5.3001 1.5066 1.5066 1.7700 1.7700 1.8376 1.8376 2.1396 2.1396 2.3065 2.3065 2.4321 2.4321 k = 0.0000 0.0000 0.1108 ( 4900 PWs) bands (ev): -27.1320 -27.1320 -27.0939 -27.0939 -26.7443 -26.7443 -26.7438 -26.7438 -10.9181 -10.9181 -10.7417 -10.7417 -10.2590 -10.2590 -10.2050 -10.2050 -8.5578 -8.5578 -8.4422 -8.4422 -7.8280 -7.8280 -7.5929 -7.5929 -7.2943 -7.2943 -7.2239 -7.2239 -6.5052 -6.5052 -6.4758 -6.4758 -6.3033 -6.3033 -5.7734 -5.7734 -5.3403 -5.3403 -5.3001 -5.3001 1.5130 1.5130 1.7690 1.7690 1.8395 1.8395 2.1313 2.1313 2.3077 2.3077 2.4293 2.4293 k = 0.0000 0.0000 0.1231 ( 4894 PWs) bands (ev): -27.1313 -27.1313 -27.0946 -27.0946 -26.7443 -26.7443 -26.7438 -26.7438 -10.9149 -10.9149 -10.7448 -10.7448 -10.2575 -10.2575 -10.2054 -10.2054 -8.5564 -8.5564 -8.4448 -8.4448 -7.8276 -7.8276 -7.6040 -7.6040 -7.2939 -7.2939 -7.2259 -7.2259 -6.4851 -6.4851 -6.4722 -6.4722 -6.3058 -6.3058 -5.7821 -5.7821 -5.3388 -5.3388 -5.3000 -5.3000 1.5201 1.5201 1.7679 1.7679 1.8417 1.8417 2.1223 2.1223 2.3090 2.3090 2.4263 2.4263 k = 0.0000 0.0000 0.1354 ( 4888 PWs) bands (ev): -27.1306 -27.1306 -27.0953 -27.0953 -26.7443 -26.7443 -26.7438 -26.7438 -10.9116 -10.9116 -10.7481 -10.7481 -10.2559 -10.2559 -10.2058 -10.2058 -8.5548 -8.5548 -8.4477 -8.4477 -7.8271 -7.8271 -7.6156 -7.6156 -7.2934 -7.2934 -7.2282 -7.2282 -6.4687 -6.4687 -6.4634 -6.4634 -6.3086 -6.3086 -5.7917 -5.7917 -5.3372 -5.3372 -5.3000 -5.3000 1.5278 1.5278 1.7667 1.7667 1.8440 1.8440 2.1126 2.1126 2.3104 2.3104 2.4230 2.4230 k = 0.0000 0.0000 0.1477 ( 4889 PWs) bands (ev): -27.1298 -27.1298 -27.0961 -27.0961 -26.7443 -26.7443 -26.7438 -26.7438 -10.9079 -10.9079 -10.7518 -10.7518 -10.2541 -10.2541 -10.2063 -10.2063 -8.5531 -8.5531 -8.4508 -8.4508 -7.8263 -7.8263 -7.6274 -7.6274 -7.2929 -7.2929 -7.2305 -7.2305 -6.4644 -6.4644 -6.4412 -6.4412 -6.3115 -6.3115 -5.8022 -5.8022 -5.3354 -5.3354 -5.3001 -5.3001 1.5361 1.5361 1.7651 1.7651 1.8466 1.8466 2.1022 2.1022 2.3120 2.3120 2.4195 2.4195 k = 0.0000 0.0000 0.1600 ( 4894 PWs) bands (ev): -27.1290 -27.1290 -27.0970 -27.0970 -26.7443 -26.7443 -26.7439 -26.7439 -10.9039 -10.9039 -10.7556 -10.7556 -10.2523 -10.2523 -10.2069 -10.2069 -8.5512 -8.5512 -8.4540 -8.4540 -7.8255 -7.8255 -7.6394 -7.6394 -7.2922 -7.2922 -7.2330 -7.2330 -6.4600 -6.4600 -6.4180 -6.4180 -6.3146 -6.3146 -5.8137 -5.8137 -5.3337 -5.3337 -5.3001 -5.3001 1.5450 1.5450 1.7634 1.7634 1.8494 1.8494 2.0912 2.0912 2.3138 2.3138 2.4158 2.4158 k = 0.0000 0.0000 0.1723 ( 4898 PWs) bands (ev): -27.1281 -27.1281 -27.0979 -27.0979 -26.7443 -26.7443 -26.7439 -26.7439 -10.8997 -10.8997 -10.7598 -10.7598 -10.2504 -10.2504 -10.2075 -10.2075 -8.5492 -8.5492 -8.4575 -8.4575 -7.8243 -7.8243 -7.6514 -7.6514 -7.2915 -7.2915 -7.2356 -7.2356 -6.4554 -6.4554 -6.3943 -6.3943 -6.3177 -6.3177 -5.8261 -5.8261 -5.3318 -5.3318 -5.3002 -5.3002 1.5544 1.5544 1.7614 1.7614 1.8525 1.8525 2.0797 2.0797 2.3157 2.3157 2.4119 2.4119 k = 0.0000 0.0000 0.1846 ( 4891 PWs) bands (ev): -27.1271 -27.1271 -27.0989 -27.0989 -26.7443 -26.7443 -26.7439 -26.7439 -10.8953 -10.8953 -10.7642 -10.7642 -10.2485 -10.2485 -10.2083 -10.2083 -8.5470 -8.5470 -8.4610 -8.4610 -7.8230 -7.8230 -7.6633 -7.6633 -7.2906 -7.2906 -7.2383 -7.2383 -6.4505 -6.4505 -6.3706 -6.3706 -6.3204 -6.3204 -5.8394 -5.8394 -5.3299 -5.3299 -5.3004 -5.3004 1.5643 1.5643 1.7590 1.7590 1.8559 1.8559 2.0678 2.0678 2.3178 2.3178 2.4079 2.4079 k = 0.0000 0.0000 0.1969 ( 4893 PWs) bands (ev): -27.1261 -27.1261 -27.0999 -27.0999 -26.7443 -26.7443 -26.7439 -26.7439 -10.8907 -10.8907 -10.7688 -10.7688 -10.2464 -10.2464 -10.2091 -10.2091 -8.5446 -8.5446 -8.4648 -8.4648 -7.8214 -7.8214 -7.6751 -7.6751 -7.2896 -7.2896 -7.2411 -7.2411 -6.4455 -6.4455 -6.3488 -6.3488 -6.3210 -6.3210 -5.8536 -5.8536 -5.3280 -5.3280 -5.3006 -5.3006 1.5746 1.5746 1.7563 1.7563 1.8595 1.8595 2.0555 2.0555 2.3201 2.3201 2.4037 2.4037 k = 0.0000 0.0000 0.2093 ( 4894 PWs) bands (ev): -27.1251 -27.1251 -27.1009 -27.1009 -26.7443 -26.7443 -26.7439 -26.7439 -10.8858 -10.8858 -10.7736 -10.7736 -10.2444 -10.2444 -10.2100 -10.2100 -8.5421 -8.5421 -8.4686 -8.4686 -7.8195 -7.8195 -7.6866 -7.6866 -7.2886 -7.2886 -7.2439 -7.2439 -6.4403 -6.4403 -6.3381 -6.3381 -6.3104 -6.3104 -5.8687 -5.8687 -5.3261 -5.3261 -5.3009 -5.3009 1.5853 1.5853 1.7532 1.7532 1.8634 1.8634 2.0431 2.0431 2.3225 2.3225 2.3995 2.3995 k = 0.0000 0.0000 0.2216 ( 4899 PWs) bands (ev): -27.1240 -27.1240 -27.1020 -27.1020 -26.7442 -26.7442 -26.7439 -26.7439 -10.8807 -10.8807 -10.7786 -10.7786 -10.2423 -10.2423 -10.2110 -10.2110 -8.5394 -8.5394 -8.4725 -8.4725 -7.8172 -7.8172 -7.6978 -7.6978 -7.2874 -7.2874 -7.2467 -7.2467 -6.4350 -6.4350 -6.3390 -6.3390 -6.2882 -6.2882 -5.8847 -5.8847 -5.3242 -5.3242 -5.3013 -5.3013 1.5962 1.5962 1.7497 1.7497 1.8677 1.8677 2.0304 2.0304 2.3251 2.3251 2.3951 2.3951 k = 0.0000 0.0000 0.2339 ( 4905 PWs) bands (ev): -27.1229 -27.1229 -27.1031 -27.1031 -26.7442 -26.7442 -26.7439 -26.7439 -10.8755 -10.8755 -10.7838 -10.7838 -10.2402 -10.2402 -10.2120 -10.2120 -8.5366 -8.5366 -8.4765 -8.4765 -7.8146 -7.8146 -7.7086 -7.7086 -7.2861 -7.2861 -7.2496 -7.2496 -6.4295 -6.4295 -6.3425 -6.3425 -6.2634 -6.2634 -5.9016 -5.9016 -5.3223 -5.3223 -5.3018 -5.3018 1.6073 1.6073 1.7458 1.7458 1.8724 1.8724 2.0178 2.0178 2.3279 2.3279 2.3907 2.3907 k = 0.0000 0.0000 0.2462 ( 4901 PWs) bands (ev): -27.1217 -27.1217 -27.1043 -27.1043 -26.7442 -26.7442 -26.7439 -26.7439 -10.8701 -10.8701 -10.7891 -10.7891 -10.2380 -10.2380 -10.2132 -10.2132 -8.5336 -8.5336 -8.4806 -8.4806 -7.8116 -7.8116 -7.7191 -7.7191 -7.2846 -7.2846 -7.2525 -7.2525 -6.4239 -6.4239 -6.3469 -6.3469 -6.2380 -6.2380 -5.9193 -5.9193 -5.3204 -5.3204 -5.3023 -5.3023 1.6185 1.6185 1.7413 1.7413 1.8774 1.8774 2.0052 2.0052 2.3309 2.3309 2.3863 2.3863 k = 0.0000 0.0000 0.2585 ( 4904 PWs) bands (ev): -27.1205 -27.1205 -27.1055 -27.1055 -26.7442 -26.7442 -26.7440 -26.7440 -10.8646 -10.8646 -10.7946 -10.7946 -10.2359 -10.2359 -10.2145 -10.2145 -8.5305 -8.5305 -8.4847 -8.4847 -7.8082 -7.8082 -7.7290 -7.7290 -7.2830 -7.2830 -7.2553 -7.2553 -6.4182 -6.4182 -6.3516 -6.3516 -6.2126 -6.2126 -5.9378 -5.9378 -5.3185 -5.3185 -5.3030 -5.3030 1.6298 1.6298 1.7362 1.7362 1.8829 1.8829 1.9928 1.9928 2.3340 2.3340 2.3818 2.3818 k = 0.0000 0.0000 0.2708 ( 4909 PWs) bands (ev): -27.1193 -27.1193 -27.1067 -27.1067 -26.7442 -26.7442 -26.7440 -26.7440 -10.8589 -10.8589 -10.8003 -10.8003 -10.2338 -10.2338 -10.2158 -10.2158 -8.5272 -8.5272 -8.4888 -8.4888 -7.8044 -7.8044 -7.7385 -7.7385 -7.2814 -7.2814 -7.2581 -7.2581 -6.4125 -6.4125 -6.3565 -6.3565 -6.1872 -6.1872 -5.9572 -5.9572 -5.3168 -5.3168 -5.3037 -5.3037 1.6410 1.6410 1.7305 1.7305 1.8889 1.8889 1.9807 1.9807 2.3373 2.3373 2.3774 2.3774 k = 0.0000 0.0000 0.2831 ( 4920 PWs) bands (ev): -27.1181 -27.1181 -27.1080 -27.1080 -26.7442 -26.7442 -26.7440 -26.7440 -10.8532 -10.8532 -10.8060 -10.8060 -10.2318 -10.2318 -10.2173 -10.2173 -8.5238 -8.5238 -8.4929 -8.4929 -7.8001 -7.8001 -7.7475 -7.7475 -7.2795 -7.2795 -7.2608 -7.2608 -6.4067 -6.4067 -6.3617 -6.3617 -6.1620 -6.1620 -5.9773 -5.9773 -5.3151 -5.3151 -5.3046 -5.3046 1.6520 1.6520 1.7243 1.7243 1.8954 1.8954 1.9689 1.9689 2.3407 2.3407 2.3730 2.3730 k = 0.0000 0.0000 0.2954 ( 4921 PWs) bands (ev): -27.1168 -27.1168 -27.1092 -27.1092 -26.7442 -26.7442 -26.7440 -26.7440 -10.8473 -10.8473 -10.8118 -10.8118 -10.2297 -10.2297 -10.2188 -10.2188 -8.5203 -8.5203 -8.4970 -8.4970 -7.7954 -7.7954 -7.7560 -7.7560 -7.2776 -7.2776 -7.2635 -7.2635 -6.4010 -6.4010 -6.3670 -6.3670 -6.1371 -6.1371 -5.9982 -5.9982 -5.3134 -5.3134 -5.3056 -5.3056 1.6628 1.6628 1.7173 1.7173 1.9024 1.9024 1.9576 1.9576 2.3443 2.3443 2.3686 2.3686 k = 0.0000 0.0000 0.3077 ( 4919 PWs) bands (ev): -27.1156 -27.1156 -27.1105 -27.1105 -26.7441 -26.7441 -26.7440 -26.7440 -10.8414 -10.8414 -10.8177 -10.8177 -10.2277 -10.2277 -10.2205 -10.2205 -8.5166 -8.5166 -8.5011 -8.5011 -7.7901 -7.7901 -7.7639 -7.7639 -7.2755 -7.2755 -7.2661 -7.2661 -6.3952 -6.3952 -6.3725 -6.3725 -6.1126 -6.1126 -6.0199 -6.0199 -5.3119 -5.3119 -5.3066 -5.3066 1.6732 1.6732 1.7097 1.7097 1.9100 1.9100 1.9469 1.9469 2.3481 2.3481 2.3643 2.3643 k = 0.0000 0.0000 0.3200 ( 4916 PWs) bands (ev): -27.1143 -27.1143 -27.1117 -27.1117 -26.7441 -26.7441 -26.7440 -26.7440 -10.8355 -10.8355 -10.8236 -10.8236 -10.2258 -10.2258 -10.2222 -10.2222 -8.5129 -8.5129 -8.5051 -8.5051 -7.7844 -7.7844 -7.7712 -7.7712 -7.2733 -7.2733 -7.2686 -7.2686 -6.3894 -6.3894 -6.3781 -6.3781 -6.0886 -6.0886 -6.0421 -6.0421 -5.3104 -5.3104 -5.3078 -5.3078 1.6831 1.6831 1.7015 1.7015 1.9183 1.9183 1.9367 1.9367 2.3520 2.3520 2.3601 2.3601 k = 0.0000 0.0000 0.3323 ( 4916 PWs) bands (ev): -27.1131 -27.1131 -27.1130 -27.1130 -26.7441 -26.7441 -26.7440 -26.7440 -10.8296 -10.8296 -10.8295 -10.8295 -10.2240 -10.2240 -10.2239 -10.2239 -8.5090 -8.5090 -8.5090 -8.5090 -7.7781 -7.7781 -7.7780 -7.7780 -7.2711 -7.2711 -7.2710 -7.2710 -6.3837 -6.3837 -6.3837 -6.3837 -6.0651 -6.0651 -6.0650 -6.0650 -5.3091 -5.3091 -5.3090 -5.3090 1.6926 1.6926 1.6926 1.6926 1.9272 1.9272 1.9272 1.9272 2.3560 2.3560 2.3560 2.3560 k = 0.0000 0.0000 0.3323 ( 4916 PWs) bands (ev): -27.1131 -27.1131 -27.1130 -27.1130 -26.7441 -26.7441 -26.7440 -26.7440 -10.8296 -10.8296 -10.8295 -10.8295 -10.2240 -10.2240 -10.2239 -10.2239 -8.5090 -8.5090 -8.5090 -8.5090 -7.7781 -7.7781 -7.7780 -7.7780 -7.2711 -7.2711 -7.2710 -7.2710 -6.3837 -6.3837 -6.3837 -6.3837 -6.0651 -6.0651 -6.0650 -6.0650 -5.3091 -5.3091 -5.3090 -5.3090 1.6926 1.6926 1.6926 1.6926 1.9272 1.9272 1.9272 1.9272 2.3560 2.3560 2.3560 2.3560 k = 0.0000 0.0124 0.3323 ( 4924 PWs) bands (ev): -27.1132 -27.1132 -27.1128 -27.1128 -26.7450 -26.7450 -26.7432 -26.7432 -10.8315 -10.8315 -10.8275 -10.8275 -10.2268 -10.2268 -10.2214 -10.2214 -8.5090 -8.5090 -8.5081 -8.5081 -7.7812 -7.7812 -7.7748 -7.7748 -7.2739 -7.2739 -7.2683 -7.2683 -6.3960 -6.3960 -6.3742 -6.3742 -6.0665 -6.0665 -6.0621 -6.0621 -5.3101 -5.3101 -5.3079 -5.3079 1.6872 1.6872 1.6987 1.6987 1.9247 1.9247 1.9297 1.9297 2.3423 2.3423 2.3696 2.3696 k = 0.0000 0.0247 0.3323 ( 4923 PWs) bands (ev): -27.1132 -27.1132 -27.1125 -27.1125 -26.7460 -26.7460 -26.7425 -26.7425 -10.8332 -10.8332 -10.8252 -10.8252 -10.2299 -10.2299 -10.2190 -10.2190 -8.5080 -8.5080 -8.5063 -8.5063 -7.7841 -7.7841 -7.7712 -7.7712 -7.2769 -7.2769 -7.2656 -7.2656 -6.4109 -6.4109 -6.3676 -6.3676 -6.0667 -6.0667 -6.0573 -6.0573 -5.3110 -5.3110 -5.3068 -5.3068 1.6824 1.6824 1.7055 1.7055 1.9223 1.9223 1.9321 1.9321 2.3285 2.3285 2.3830 2.3830 k = 0.0000 0.0371 0.3323 ( 4920 PWs) bands (ev): -27.1131 -27.1131 -27.1121 -27.1121 -26.7472 -26.7472 -26.7419 -26.7419 -10.8347 -10.8347 -10.8227 -10.8227 -10.2331 -10.2331 -10.2170 -10.2170 -8.5062 -8.5062 -8.5036 -8.5036 -7.7868 -7.7868 -7.7675 -7.7675 -7.2800 -7.2800 -7.2631 -7.2631 -6.4279 -6.4279 -6.3642 -6.3642 -6.0659 -6.0659 -6.0507 -6.0507 -5.3118 -5.3118 -5.3055 -5.3055 1.6785 1.6785 1.7128 1.7128 1.9201 1.9201 1.9344 1.9344 2.3148 2.3148 2.3960 2.3960 k = 0.0000 0.0495 0.3323 ( 4922 PWs) bands (ev): -27.1130 -27.1130 -27.1117 -27.1117 -26.7483 -26.7483 -26.7413 -26.7413 -10.8361 -10.8361 -10.8201 -10.8201 -10.2366 -10.2366 -10.2152 -10.2152 -8.5035 -8.5035 -8.5000 -8.5000 -7.7893 -7.7893 -7.7635 -7.7635 -7.2831 -7.2831 -7.2608 -7.2608 -6.4468 -6.4468 -6.3637 -6.3637 -6.0644 -6.0644 -6.0424 -6.0424 -5.3126 -5.3126 -5.3042 -5.3042 1.6752 1.6752 1.7207 1.7207 1.9182 1.9182 1.9363 1.9363 2.3014 2.3014 2.4086 2.4086 k = 0.0000 0.0618 0.3323 ( 4923 PWs) bands (ev): -27.1128 -27.1128 -27.1112 -27.1112 -26.7496 -26.7496 -26.7409 -26.7409 -10.8373 -10.8373 -10.8173 -10.8173 -10.2403 -10.2403 -10.2136 -10.2136 -8.4999 -8.4999 -8.4955 -8.4955 -7.7917 -7.7917 -7.7592 -7.7592 -7.2864 -7.2864 -7.2587 -7.2587 -6.4672 -6.4672 -6.3661 -6.3661 -6.0624 -6.0624 -6.0325 -6.0325 -5.3132 -5.3132 -5.3029 -5.3029 1.6728 1.6728 1.7292 1.7292 1.9165 1.9165 1.9378 1.9378 2.2884 2.2884 2.4208 2.4208 k = 0.0000 0.0742 0.3323 ( 4924 PWs) bands (ev): -27.1125 -27.1125 -27.1106 -27.1106 -26.7509 -26.7509 -26.7406 -26.7406 -10.8384 -10.8384 -10.8143 -10.8143 -10.2442 -10.2442 -10.2123 -10.2123 -8.4956 -8.4956 -8.4902 -8.4902 -7.7939 -7.7939 -7.7547 -7.7547 -7.2896 -7.2896 -7.2568 -7.2568 -6.4889 -6.4889 -6.3710 -6.3710 -6.0602 -6.0602 -6.0213 -6.0213 -5.3137 -5.3137 -5.3015 -5.3015 1.6712 1.6712 1.7381 1.7381 1.9151 1.9151 1.9385 1.9385 2.2760 2.2760 2.4325 2.4325 k = 0.0000 0.0866 0.3323 ( 4925 PWs) bands (ev): -27.1120 -27.1120 -27.1100 -27.1100 -26.7523 -26.7523 -26.7403 -26.7403 -10.8393 -10.8393 -10.8111 -10.8111 -10.2482 -10.2482 -10.2113 -10.2113 -8.4906 -8.4906 -8.4842 -8.4842 -7.7960 -7.7960 -7.7498 -7.7498 -7.2929 -7.2929 -7.2551 -7.2551 -6.5114 -6.5114 -6.3781 -6.3781 -6.0580 -6.0580 -6.0090 -6.0090 -5.3142 -5.3142 -5.3000 -5.3000 1.6704 1.6704 1.7474 1.7474 1.9140 1.9140 1.9385 1.9385 2.2644 2.2644 2.4437 2.4437 k = 0.0000 0.0989 0.3323 ( 4926 PWs) bands (ev): -27.1116 -27.1116 -27.1094 -27.1094 -26.7537 -26.7537 -26.7402 -26.7402 -10.8402 -10.8402 -10.8078 -10.8078 -10.2523 -10.2523 -10.2105 -10.2105 -8.4848 -8.4848 -8.4773 -8.4773 -7.7979 -7.7979 -7.7448 -7.7448 -7.2962 -7.2962 -7.2537 -7.2537 -6.5347 -6.5347 -6.3871 -6.3871 -6.0559 -6.0559 -5.9960 -5.9960 -5.3145 -5.3145 -5.2986 -5.2986 1.6704 1.6704 1.7571 1.7571 1.9134 1.9134 1.9374 1.9374 2.2538 2.2538 2.4543 2.4543 k = 0.0000 0.1113 0.3323 ( 4927 PWs) bands (ev): -27.1110 -27.1110 -27.1087 -27.1087 -26.7551 -26.7551 -26.7402 -26.7402 -10.8409 -10.8409 -10.8044 -10.8044 -10.2564 -10.2564 -10.2100 -10.2100 -8.4785 -8.4785 -8.4698 -8.4698 -7.7997 -7.7997 -7.7394 -7.7394 -7.2995 -7.2995 -7.2524 -7.2524 -6.5585 -6.5585 -6.3977 -6.3977 -6.0540 -6.0540 -5.9824 -5.9824 -5.3148 -5.3148 -5.2972 -5.2972 1.6713 1.6713 1.7671 1.7671 1.9130 1.9130 1.9350 1.9350 2.2445 2.2445 2.4643 2.4643 k = 0.0000 0.1236 0.3323 ( 4925 PWs) bands (ev): -27.1103 -27.1103 -27.1080 -27.1080 -26.7565 -26.7565 -26.7402 -26.7402 -10.8415 -10.8415 -10.8008 -10.8008 -10.2607 -10.2607 -10.2097 -10.2097 -8.4717 -8.4717 -8.4617 -8.4617 -7.8014 -7.8014 -7.7337 -7.7337 -7.3027 -7.3027 -7.2514 -7.2514 -6.5826 -6.5826 -6.4095 -6.4095 -6.0524 -6.0524 -5.9685 -5.9685 -5.3150 -5.3150 -5.2957 -5.2957 1.6730 1.6730 1.7774 1.7774 1.9131 1.9131 1.9313 1.9313 2.2365 2.2365 2.4736 2.4736 k = 0.0000 0.1360 0.3323 ( 4930 PWs) bands (ev): -27.1096 -27.1096 -27.1073 -27.1073 -26.7580 -26.7580 -26.7403 -26.7403 -10.8421 -10.8421 -10.7971 -10.7971 -10.2649 -10.2649 -10.2096 -10.2096 -8.4644 -8.4644 -8.4531 -8.4531 -7.8029 -7.8029 -7.7277 -7.7277 -7.3060 -7.3060 -7.2507 -7.2507 -6.6068 -6.6068 -6.4224 -6.4224 -6.0512 -6.0512 -5.9546 -5.9546 -5.3151 -5.3151 -5.2943 -5.2943 1.6755 1.6755 1.7879 1.7879 1.9135 1.9135 1.9260 1.9260 2.2300 2.2300 2.4823 2.4823 k = 0.0000 0.1484 0.3323 ( 4931 PWs) bands (ev): -27.1089 -27.1089 -27.1066 -27.1066 -26.7594 -26.7594 -26.7405 -26.7405 -10.8427 -10.8427 -10.7933 -10.7933 -10.2692 -10.2692 -10.2097 -10.2097 -8.4568 -8.4568 -8.4440 -8.4440 -7.8043 -7.8043 -7.7214 -7.7214 -7.3093 -7.3093 -7.2502 -7.2502 -6.6309 -6.6309 -6.4359 -6.4359 -6.0504 -6.0504 -5.9407 -5.9407 -5.3152 -5.3152 -5.2929 -5.2929 1.6789 1.6789 1.7986 1.7986 1.9141 1.9141 1.9193 1.9193 2.2251 2.2251 2.4904 2.4904 k = 0.0000 0.1607 0.3323 ( 4930 PWs) bands (ev): -27.1080 -27.1080 -27.1059 -27.1059 -26.7608 -26.7608 -26.7408 -26.7408 -10.8432 -10.8432 -10.7895 -10.7895 -10.2734 -10.2734 -10.2100 -10.2100 -8.4489 -8.4489 -8.4346 -8.4346 -7.8055 -7.8055 -7.7149 -7.7149 -7.3125 -7.3125 -7.2499 -7.2499 -6.6548 -6.6548 -6.4499 -6.4499 -6.0501 -6.0501 -5.9269 -5.9269 -5.3153 -5.3153 -5.2916 -5.2916 1.6830 1.6830 1.8094 1.8094 1.9102 1.9102 1.9158 1.9158 2.2218 2.2218 2.4978 2.4978 k = 0.0000 0.1731 0.3323 ( 4930 PWs) bands (ev): -27.1071 -27.1071 -27.1052 -27.1052 -26.7622 -26.7622 -26.7411 -26.7411 -10.8437 -10.8437 -10.7855 -10.7855 -10.2775 -10.2775 -10.2104 -10.2104 -8.4409 -8.4409 -8.4249 -8.4249 -7.8065 -7.8065 -7.7080 -7.7080 -7.3158 -7.3158 -7.2499 -7.2499 -6.6783 -6.6783 -6.4643 -6.4643 -6.0502 -6.0502 -5.9135 -5.9135 -5.3153 -5.3153 -5.2903 -5.2903 1.6880 1.6880 1.8201 1.8201 1.9003 1.9003 1.9170 1.9170 2.2199 2.2199 2.5045 2.5045 k = 0.0000 0.1855 0.3323 ( 4933 PWs) bands (ev): -27.1062 -27.1062 -27.1046 -27.1046 -26.7635 -26.7635 -26.7415 -26.7415 -10.8443 -10.8443 -10.7816 -10.7816 -10.2815 -10.2815 -10.2110 -10.2110 -8.4329 -8.4329 -8.4151 -8.4151 -7.8074 -7.8074 -7.7009 -7.7009 -7.3190 -7.3190 -7.2501 -7.2501 -6.7011 -6.7011 -6.4787 -6.4787 -6.0508 -6.0508 -5.9004 -5.9004 -5.3154 -5.3154 -5.2890 -5.2890 1.6936 1.6936 1.8309 1.8309 1.8889 1.8889 1.9186 1.9186 2.2194 2.2194 2.5106 2.5106 k = 0.0000 0.1978 0.3323 ( 4926 PWs) bands (ev): -27.1052 -27.1052 -27.1041 -27.1041 -26.7647 -26.7647 -26.7420 -26.7420 -10.8449 -10.8449 -10.7776 -10.7776 -10.2854 -10.2854 -10.2118 -10.2118 -8.4250 -8.4250 -8.4052 -8.4052 -7.8080 -7.8080 -7.6935 -7.6935 -7.3222 -7.3222 -7.2505 -7.2505 -6.7233 -6.7233 -6.4931 -6.4931 -6.0518 -6.0518 -5.8877 -5.8877 -5.3154 -5.3154 -5.2879 -5.2879 1.7000 1.7000 1.8417 1.8417 1.8763 1.8763 1.9205 1.9205 2.2200 2.2200 2.5161 2.5161 k = 0.0000 0.2102 0.3323 ( 4923 PWs) bands (ev): -27.1043 -27.1043 -27.1036 -27.1036 -26.7659 -26.7659 -26.7424 -26.7424 -10.8456 -10.8456 -10.7736 -10.7736 -10.2890 -10.2890 -10.2126 -10.2126 -8.4173 -8.4173 -8.3955 -8.3955 -7.8085 -7.8085 -7.6859 -7.6859 -7.3253 -7.3253 -7.2510 -7.2510 -6.7446 -6.7446 -6.5072 -6.5072 -6.0533 -6.0533 -5.8755 -5.8755 -5.3155 -5.3155 -5.2868 -5.2868 1.7069 1.7069 1.8521 1.8521 1.8628 1.8628 1.9225 1.9225 2.2215 2.2215 2.5209 2.5209 k = 0.0000 0.2226 0.3323 ( 4918 PWs) bands (ev): -27.1033 -27.1033 -27.1032 -27.1032 -26.7670 -26.7670 -26.7429 -26.7429 -10.8464 -10.8464 -10.7696 -10.7696 -10.2924 -10.2924 -10.2135 -10.2135 -8.4100 -8.4100 -8.3859 -8.3859 -7.8087 -7.8087 -7.6781 -7.6781 -7.3285 -7.3285 -7.2517 -7.2517 -6.7649 -6.7649 -6.5210 -6.5210 -6.0553 -6.0553 -5.8638 -5.8638 -5.3156 -5.3156 -5.2857 -5.2857 1.7144 1.7144 1.8478 1.8478 1.8632 1.8632 1.9245 1.9245 2.2236 2.2236 2.5251 2.5251 k = 0.0000 0.2349 0.3323 ( 4921 PWs) bands (ev): -27.1029 -27.1029 -27.1022 -27.1022 -26.7679 -26.7679 -26.7434 -26.7434 -10.8474 -10.8474 -10.7657 -10.7657 -10.2956 -10.2956 -10.2144 -10.2144 -8.4031 -8.4031 -8.3768 -8.3768 -7.8087 -7.8087 -7.6702 -7.6702 -7.3316 -7.3316 -7.2524 -7.2524 -6.7840 -6.7840 -6.5342 -6.5342 -6.0576 -6.0576 -5.8526 -5.8526 -5.3157 -5.3157 -5.2848 -5.2848 1.7222 1.7222 1.8331 1.8331 1.8735 1.8735 1.9265 1.9265 2.2263 2.2263 2.5287 2.5287 k = 0.0000 0.2473 0.3323 ( 4921 PWs) bands (ev): -27.1027 -27.1027 -27.1012 -27.1012 -26.7687 -26.7687 -26.7440 -26.7440 -10.8485 -10.8485 -10.7619 -10.7619 -10.2985 -10.2985 -10.2154 -10.2154 -8.3968 -8.3968 -8.3680 -8.3680 -7.8085 -7.8085 -7.6622 -7.6622 -7.3348 -7.3348 -7.2532 -7.2532 -6.8019 -6.8019 -6.5466 -6.5466 -6.0604 -6.0604 -5.8420 -5.8420 -5.3159 -5.3159 -5.2840 -5.2840 1.7302 1.7302 1.8182 1.8182 1.8838 1.8838 1.9284 1.9284 2.2292 2.2292 2.5317 2.5317 k = 0.0000 0.2597 0.3323 ( 4910 PWs) bands (ev): -27.1025 -27.1025 -27.1002 -27.1002 -26.7694 -26.7694 -26.7445 -26.7445 -10.8497 -10.8497 -10.7581 -10.7581 -10.3011 -10.3011 -10.2164 -10.2164 -8.3912 -8.3912 -8.3599 -8.3599 -7.8080 -7.8080 -7.6541 -7.6541 -7.3379 -7.3379 -7.2539 -7.2539 -6.8184 -6.8184 -6.5583 -6.5583 -6.0636 -6.0636 -5.8319 -5.8319 -5.3162 -5.3162 -5.2833 -5.2833 1.7376 1.7376 1.8038 1.8038 1.8939 1.8939 1.9301 1.9301 2.2322 2.2322 2.5341 2.5341 k = 0.0000 0.2597 0.3323 ( 4910 PWs) bands (ev): -27.1025 -27.1025 -27.1002 -27.1002 -26.7694 -26.7694 -26.7445 -26.7445 -10.8497 -10.8497 -10.7581 -10.7581 -10.3011 -10.3011 -10.2164 -10.2164 -8.3912 -8.3912 -8.3599 -8.3599 -7.8080 -7.8080 -7.6541 -7.6541 -7.3379 -7.3379 -7.2539 -7.2539 -6.8184 -6.8184 -6.5583 -6.5583 -6.0636 -6.0636 -5.8319 -5.8319 -5.3162 -5.3162 -5.2833 -5.2833 1.7376 1.7376 1.8038 1.8038 1.8939 1.8939 1.9301 1.9301 2.2322 2.2322 2.5341 2.5341 k = 0.0000 0.2647 0.3215 ( 4913 PWs) bands (ev): -27.1020 -27.1020 -27.1003 -27.1003 -26.7693 -26.7693 -26.7451 -26.7451 -10.8464 -10.8464 -10.7605 -10.7605 -10.3002 -10.3002 -10.2189 -10.2189 -8.3875 -8.3875 -8.3588 -8.3588 -7.8023 -7.8023 -7.6543 -7.6543 -7.3380 -7.3380 -7.2590 -7.2590 -6.8215 -6.8215 -6.5686 -6.5686 -6.0524 -6.0524 -5.8367 -5.8367 -5.3147 -5.3147 -5.2834 -5.2834 1.7499 1.7499 1.8015 1.8015 1.8901 1.8901 1.9273 1.9273 2.2388 2.2388 2.5280 2.5280 k = 0.0000 0.2698 0.3106 ( 4914 PWs) bands (ev): -27.1016 -27.1016 -27.1004 -27.1004 -26.7690 -26.7690 -26.7458 -26.7458 -10.8430 -10.8430 -10.7629 -10.7629 -10.2990 -10.2990 -10.2215 -10.2215 -8.3840 -8.3840 -8.3579 -8.3579 -7.7962 -7.7962 -7.6543 -7.6543 -7.3382 -7.3382 -7.2643 -7.2643 -6.8238 -6.8238 -6.5794 -6.5794 -6.0413 -6.0413 -5.8414 -5.8414 -5.3133 -5.3133 -5.2836 -5.2836 1.7612 1.7612 1.8003 1.8003 1.8847 1.8847 1.9259 1.9259 2.2457 2.2457 2.5213 2.5213 k = 0.0000 0.2748 0.2997 ( 4918 PWs) bands (ev): -27.1011 -27.1011 -27.1005 -27.1005 -26.7686 -26.7686 -26.7465 -26.7465 -10.8397 -10.8397 -10.7654 -10.7654 -10.2977 -10.2977 -10.2243 -10.2243 -8.3807 -8.3807 -8.3571 -8.3571 -7.7897 -7.7897 -7.6542 -7.6542 -7.3385 -7.3385 -7.2700 -7.2700 -6.8252 -6.8252 -6.5907 -6.5907 -6.0305 -6.0305 -5.8462 -5.8462 -5.3118 -5.3118 -5.2838 -5.2838 1.7704 1.7704 1.8015 1.8015 1.8784 1.8784 1.9255 1.9255 2.2530 2.2530 2.5139 2.5140 k = 0.0000 0.2799 0.2888 ( 4919 PWs) bands (ev): -27.1008 -27.1008 -27.1006 -27.1006 -26.7682 -26.7682 -26.7472 -26.7472 -10.8364 -10.8364 -10.7679 -10.7679 -10.2962 -10.2962 -10.2272 -10.2272 -8.3777 -8.3777 -8.3564 -8.3564 -7.7827 -7.7827 -7.6542 -7.6542 -7.3387 -7.3387 -7.2759 -7.2759 -6.8255 -6.8255 -6.6025 -6.6025 -6.0199 -6.0199 -5.8511 -5.8511 -5.3104 -5.3104 -5.2842 -5.2842 1.7763 1.7763 1.8062 1.8062 1.8714 1.8714 1.9255 1.9255 2.2607 2.2607 2.5060 2.5060 k = 0.0000 0.2849 0.2780 ( 4920 PWs) bands (ev): -27.1006 -27.1006 -27.1005 -27.1005 -26.7677 -26.7677 -26.7481 -26.7481 -10.8331 -10.8331 -10.7705 -10.7705 -10.2945 -10.2945 -10.2302 -10.2302 -8.3748 -8.3748 -8.3557 -8.3557 -7.7753 -7.7753 -7.6544 -7.6544 -7.3390 -7.3390 -7.2820 -7.2820 -6.8248 -6.8248 -6.6146 -6.6146 -6.0095 -6.0095 -5.8559 -5.8559 -5.3089 -5.3089 -5.2846 -5.2846 1.7789 1.7789 1.8142 1.8142 1.8643 1.8643 1.9257 1.9257 2.2687 2.2687 2.4975 2.4975 k = 0.0000 0.2900 0.2671 ( 4921 PWs) bands (ev): -27.1006 -27.1006 -27.1002 -27.1002 -26.7672 -26.7672 -26.7489 -26.7489 -10.8299 -10.8299 -10.7730 -10.7730 -10.2927 -10.2927 -10.2333 -10.2333 -8.3722 -8.3722 -8.3552 -8.3552 -7.7676 -7.7676 -7.6547 -7.6547 -7.3394 -7.3394 -7.2881 -7.2881 -6.8230 -6.8230 -6.6271 -6.6271 -5.9995 -5.9995 -5.8608 -5.8608 -5.3075 -5.3075 -5.2851 -5.2851 1.7798 1.7798 1.8239 1.8239 1.8571 1.8571 1.9258 1.9258 2.2772 2.2772 2.4885 2.4885 k = 0.0000 0.2950 0.2562 ( 4920 PWs) bands (ev): -27.1006 -27.1006 -27.1000 -27.1000 -26.7665 -26.7665 -26.7498 -26.7498 -10.8267 -10.8267 -10.7756 -10.7756 -10.2907 -10.2907 -10.2365 -10.2365 -8.3697 -8.3697 -8.3548 -8.3548 -7.7596 -7.7596 -7.6554 -7.6554 -7.3396 -7.3396 -7.2942 -7.2942 -6.8202 -6.8202 -6.6397 -6.6397 -5.9897 -5.9897 -5.8658 -5.8658 -5.3061 -5.3061 -5.2857 -5.2857 1.7803 1.7803 1.8341 1.8341 1.8499 1.8499 1.9257 1.9257 2.2860 2.2860 2.4790 2.4790 k = 0.0000 0.3001 0.2453 ( 4913 PWs) bands (ev): -27.1005 -27.1005 -27.0999 -27.0999 -26.7658 -26.7658 -26.7507 -26.7507 -10.8236 -10.8236 -10.7782 -10.7782 -10.2885 -10.2885 -10.2397 -10.2397 -8.3675 -8.3675 -8.3545 -8.3545 -7.7515 -7.7515 -7.6565 -7.6565 -7.3399 -7.3399 -7.3002 -7.3002 -6.8163 -6.8163 -6.6525 -6.6525 -5.9803 -5.9803 -5.8708 -5.8708 -5.3047 -5.3047 -5.2863 -5.2863 1.7807 1.7807 1.8428 1.8428 1.8444 1.8444 1.9253 1.9253 2.2952 2.2952 2.4691 2.4691 k = 0.0000 0.3052 0.2344 ( 4913 PWs) bands (ev): -27.1005 -27.1005 -27.0998 -27.0998 -26.7651 -26.7651 -26.7516 -26.7516 -10.8205 -10.8205 -10.7808 -10.7808 -10.2861 -10.2861 -10.2430 -10.2430 -8.3655 -8.3655 -8.3543 -8.3543 -7.7431 -7.7431 -7.6582 -7.6582 -7.3400 -7.3400 -7.3059 -7.3059 -6.8113 -6.8113 -6.6655 -6.6655 -5.9712 -5.9712 -5.8760 -5.8760 -5.3032 -5.3032 -5.2871 -5.2871 1.7815 1.7815 1.8362 1.8362 1.8541 1.8541 1.9246 1.9246 2.3047 2.3047 2.4587 2.4587 k = 0.0000 0.3102 0.2236 ( 4916 PWs) bands (ev): -27.1004 -27.1004 -27.0997 -27.0997 -26.7643 -26.7643 -26.7526 -26.7526 -10.8174 -10.8174 -10.7835 -10.7835 -10.2837 -10.2837 -10.2463 -10.2463 -8.3637 -8.3637 -8.3542 -8.3542 -7.7347 -7.7347 -7.6604 -7.6604 -7.3400 -7.3400 -7.3114 -7.3114 -6.8054 -6.8054 -6.6784 -6.6784 -5.9625 -5.9625 -5.8812 -5.8812 -5.3019 -5.3019 -5.2879 -5.2879 1.7825 1.7825 1.8298 1.8298 1.8633 1.8633 1.9234 1.9234 2.3146 2.3146 2.4480 2.4480 k = 0.0000 0.3153 0.2127 ( 4919 PWs) bands (ev): -27.1003 -27.1003 -27.0996 -27.0996 -26.7634 -26.7634 -26.7536 -26.7536 -10.8144 -10.8144 -10.7862 -10.7862 -10.2810 -10.2810 -10.2497 -10.2497 -8.3620 -8.3620 -8.3542 -8.3542 -7.7264 -7.7264 -7.6633 -7.6633 -7.3398 -7.3398 -7.3164 -7.3164 -6.7985 -6.7985 -6.6913 -6.6913 -5.9541 -5.9541 -5.8867 -5.8867 -5.3005 -5.3005 -5.2888 -5.2888 1.7840 1.7840 1.8236 1.8236 1.8720 1.8720 1.9218 1.9218 2.3248 2.3248 2.4371 2.4371 k = 0.0000 0.3203 0.2018 ( 4917 PWs) bands (ev): -27.1002 -27.1002 -27.0996 -27.0996 -26.7625 -26.7625 -26.7546 -26.7546 -10.8115 -10.8115 -10.7889 -10.7889 -10.2783 -10.2783 -10.2530 -10.2530 -8.3606 -8.3606 -8.3544 -8.3544 -7.7181 -7.7181 -7.6669 -7.6669 -7.3394 -7.3394 -7.3210 -7.3210 -6.7907 -6.7907 -6.7040 -6.7040 -5.9460 -5.9460 -5.8923 -5.8923 -5.2991 -5.2991 -5.2897 -5.2897 1.7860 1.7860 1.8178 1.8178 1.8800 1.8800 1.9197 1.9197 2.3354 2.3354 2.4258 2.4258 k = 0.0000 0.3254 0.1909 ( 4910 PWs) bands (ev): -27.1001 -27.1001 -27.0996 -27.0996 -26.7616 -26.7616 -26.7556 -26.7556 -10.8085 -10.8085 -10.7916 -10.7916 -10.2754 -10.2754 -10.2564 -10.2564 -8.3593 -8.3593 -8.3547 -8.3547 -7.7101 -7.7101 -7.6712 -7.6712 -7.3387 -7.3387 -7.3251 -7.3251 -6.7821 -6.7821 -6.7165 -6.7165 -5.9382 -5.9382 -5.8981 -5.8981 -5.2978 -5.2978 -5.2907 -5.2907 1.7884 1.7884 1.8123 1.8123 1.8874 1.8874 1.9170 1.9170 2.3462 2.3462 2.4145 2.4145 k = 0.0000 0.3304 0.1800 ( 4918 PWs) bands (ev): -27.1000 -27.1000 -27.0997 -27.0997 -26.7607 -26.7607 -26.7566 -26.7566 -10.8056 -10.8056 -10.7943 -10.7943 -10.2724 -10.2724 -10.2597 -10.2597 -8.3581 -8.3581 -8.3551 -8.3551 -7.7023 -7.7023 -7.6762 -7.6762 -7.3376 -7.3376 -7.3286 -7.3286 -6.7727 -6.7727 -6.7287 -6.7287 -5.9308 -5.9308 -5.9041 -5.9041 -5.2965 -5.2965 -5.2918 -5.2918 1.7912 1.7912 1.8073 1.8073 1.8940 1.8940 1.9137 1.9137 2.3573 2.3573 2.4030 2.4030 k = 0.0000 0.3355 0.1692 ( 4924 PWs) bands (ev): -27.1000 -27.1000 -27.0998 -27.0998 -26.7597 -26.7597 -26.7577 -26.7577 -10.8028 -10.8028 -10.7971 -10.7971 -10.2694 -10.2694 -10.2630 -10.2630 -8.3571 -8.3571 -8.3556 -8.3556 -7.6950 -7.6950 -7.6818 -7.6818 -7.3361 -7.3361 -7.3316 -7.3316 -6.7625 -6.7625 -6.7405 -6.7405 -5.9237 -5.9237 -5.9104 -5.9104 -5.2953 -5.2953 -5.2929 -5.2929 1.7946 1.7946 1.8026 1.8026 1.9000 1.9000 1.9098 1.9098 2.3686 2.3686 2.3915 2.3915 k = 0.0000 0.3406 0.1583 ( 4928 PWs) bands (ev): -27.0999 -27.0999 -27.0998 -27.0998 -26.7587 -26.7587 -26.7586 -26.7586 -10.8000 -10.8000 -10.7999 -10.7999 -10.2662 -10.2662 -10.2662 -10.2662 -8.3564 -8.3564 -8.3563 -8.3563 -7.6882 -7.6882 -7.6881 -7.6881 -7.3342 -7.3342 -7.3341 -7.3341 -6.7518 -6.7518 -6.7517 -6.7517 -5.9170 -5.9170 -5.9169 -5.9169 -5.2941 -5.2941 -5.2940 -5.2940 1.7983 1.7983 1.7984 1.7984 1.9052 1.9052 1.9052 1.9052 2.3800 2.3800 2.3800 2.3800 k = 0.0000 0.3406 0.1583 ( 4928 PWs) bands (ev): -27.0999 -27.0999 -27.0998 -27.0998 -26.7587 -26.7587 -26.7586 -26.7586 -10.8000 -10.8000 -10.7999 -10.7999 -10.2662 -10.2662 -10.2662 -10.2662 -8.3564 -8.3564 -8.3563 -8.3563 -7.6882 -7.6882 -7.6881 -7.6881 -7.3342 -7.3342 -7.3341 -7.3341 -6.7518 -6.7518 -6.7517 -6.7517 -5.9170 -5.9170 -5.9169 -5.9169 -5.2941 -5.2941 -5.2940 -5.2940 1.7983 1.7983 1.7984 1.7984 1.9052 1.9052 1.9052 1.9052 2.3800 2.3800 2.3800 2.3800 k = 0.0125 0.3406 0.1583 ( 4928 PWs) bands (ev): -27.0999 -27.0999 -27.0998 -27.0998 -26.7587 -26.7587 -26.7586 -26.7586 -10.8003 -10.8003 -10.8002 -10.8002 -10.2665 -10.2665 -10.2664 -10.2664 -8.3562 -8.3562 -8.3562 -8.3562 -7.6886 -7.6886 -7.6884 -7.6884 -7.3343 -7.3343 -7.3342 -7.3342 -6.7516 -6.7516 -6.7514 -6.7514 -5.9165 -5.9165 -5.9165 -5.9165 -5.2938 -5.2938 -5.2937 -5.2937 1.7988 1.7988 1.7991 1.7991 1.9051 1.9051 1.9054 1.9054 2.3805 2.3805 2.3807 2.3807 k = 0.0250 0.3406 0.1583 ( 4924 PWs) bands (ev): -27.0998 -27.0998 -27.0997 -27.0997 -26.7587 -26.7587 -26.7586 -26.7586 -10.8013 -10.8013 -10.8012 -10.8012 -10.2674 -10.2674 -10.2673 -10.2673 -8.3559 -8.3559 -8.3558 -8.3558 -7.6898 -7.6898 -7.6893 -7.6893 -7.3348 -7.3348 -7.3347 -7.3347 -6.7510 -6.7510 -6.7506 -6.7506 -5.9152 -5.9152 -5.9151 -5.9151 -5.2927 -5.2927 -5.2926 -5.2926 1.8003 1.8003 1.8009 1.8009 1.9052 1.9052 1.9057 1.9057 2.3822 2.3822 2.3825 2.3825 k = 0.0375 0.3406 0.1583 ( 4926 PWs) bands (ev): -27.0997 -27.0997 -27.0996 -27.0996 -26.7586 -26.7586 -26.7585 -26.7585 -10.8029 -10.8029 -10.8028 -10.8028 -10.2687 -10.2687 -10.2687 -10.2687 -8.3553 -8.3553 -8.3552 -8.3552 -7.6917 -7.6917 -7.6910 -7.6910 -7.3357 -7.3357 -7.3355 -7.3355 -6.7499 -6.7499 -6.7493 -6.7493 -5.9131 -5.9131 -5.9129 -5.9129 -5.2910 -5.2910 -5.2908 -5.2908 1.8028 1.8028 1.8038 1.8038 1.9055 1.9055 1.9062 1.9062 2.3850 2.3850 2.3855 2.3855 k = 0.0500 0.3406 0.1583 ( 4928 PWs) bands (ev): -27.0996 -27.0996 -27.0995 -27.0995 -26.7585 -26.7585 -26.7584 -26.7584 -10.8052 -10.8052 -10.8051 -10.8051 -10.2707 -10.2707 -10.2706 -10.2706 -8.3545 -8.3545 -8.3543 -8.3543 -7.6942 -7.6942 -7.6933 -7.6933 -7.3368 -7.3368 -7.3366 -7.3366 -6.7484 -6.7484 -6.7476 -6.7476 -5.9101 -5.9101 -5.9099 -5.9099 -5.2886 -5.2886 -5.2884 -5.2884 1.8062 1.8062 1.8075 1.8075 1.9061 1.9061 1.9070 1.9070 2.3890 2.3890 2.3896 2.3896 k = 0.0625 0.3406 0.1583 ( 4918 PWs) bands (ev): -27.0994 -27.0994 -27.0993 -27.0993 -26.7584 -26.7584 -26.7583 -26.7583 -10.8081 -10.8081 -10.8080 -10.8080 -10.2731 -10.2731 -10.2730 -10.2730 -8.3535 -8.3535 -8.3532 -8.3532 -7.6974 -7.6974 -7.6963 -7.6963 -7.3383 -7.3383 -7.3379 -7.3379 -6.7464 -6.7464 -6.7454 -6.7454 -5.9063 -5.9063 -5.9060 -5.9060 -5.2855 -5.2855 -5.2853 -5.2853 1.8102 1.8102 1.8120 1.8120 1.9071 1.9071 1.9084 1.9084 2.3941 2.3942 2.3949 2.3949 k = 0.0750 0.3406 0.1583 ( 4916 PWs) bands (ev): -27.0992 -27.0992 -27.0992 -27.0992 -26.7582 -26.7582 -26.7581 -26.7581 -10.8116 -10.8116 -10.8115 -10.8115 -10.2761 -10.2761 -10.2760 -10.2760 -8.3522 -8.3522 -8.3519 -8.3519 -7.7011 -7.7011 -7.6998 -7.6998 -7.3400 -7.3400 -7.3396 -7.3396 -6.7440 -6.7440 -6.7429 -6.7429 -5.9017 -5.9017 -5.9014 -5.9014 -5.2818 -5.2818 -5.2816 -5.2816 1.8146 1.8146 1.8169 1.8169 1.9089 1.9089 1.9106 1.9106 2.4004 2.4004 2.4013 2.4013 k = 0.0875 0.3406 0.1583 ( 4910 PWs) bands (ev): -27.0990 -27.0990 -27.0989 -27.0989 -26.7581 -26.7581 -26.7580 -26.7580 -10.8156 -10.8156 -10.8155 -10.8155 -10.2795 -10.2795 -10.2794 -10.2794 -8.3507 -8.3507 -8.3504 -8.3504 -7.7054 -7.7054 -7.7039 -7.7039 -7.3420 -7.3420 -7.3416 -7.3416 -6.7413 -6.7413 -6.7400 -6.7400 -5.8963 -5.8963 -5.8960 -5.8960 -5.2776 -5.2776 -5.2773 -5.2773 1.8189 1.8189 1.8217 1.8217 1.9119 1.9119 1.9140 1.9140 2.4078 2.4078 2.4088 2.4088 k = 0.1000 0.3406 0.1583 ( 4906 PWs) bands (ev): -27.0988 -27.0988 -27.0987 -27.0987 -26.7579 -26.7579 -26.7578 -26.7578 -10.8203 -10.8203 -10.8202 -10.8202 -10.2835 -10.2835 -10.2834 -10.2834 -8.3489 -8.3489 -8.3486 -8.3486 -7.7102 -7.7102 -7.7085 -7.7085 -7.3442 -7.3442 -7.3438 -7.3438 -6.7382 -6.7382 -6.7368 -6.7368 -5.8902 -5.8902 -5.8899 -5.8899 -5.2727 -5.2727 -5.2724 -5.2724 1.8227 1.8227 1.8260 1.8260 1.9164 1.9164 1.9189 1.9189 2.4163 2.4163 2.4174 2.4174 k = 0.1125 0.3406 0.1583 ( 4906 PWs) bands (ev): -27.0985 -27.0985 -27.0984 -27.0984 -26.7576 -26.7576 -26.7576 -26.7576 -10.8254 -10.8254 -10.8253 -10.8253 -10.2878 -10.2878 -10.2877 -10.2877 -8.3470 -8.3470 -8.3466 -8.3466 -7.7154 -7.7154 -7.7136 -7.7136 -7.3467 -7.3467 -7.3463 -7.3463 -6.7349 -6.7349 -6.7333 -6.7333 -5.8835 -5.8835 -5.8832 -5.8832 -5.2674 -5.2674 -5.2670 -5.2670 1.8257 1.8257 1.8294 1.8294 1.9229 1.9229 1.9257 1.9257 2.4258 2.4258 2.4271 2.4271 k = 0.1250 0.3406 0.1583 ( 4914 PWs) bands (ev): -27.0982 -27.0982 -27.0981 -27.0981 -26.7574 -26.7574 -26.7573 -26.7573 -10.8311 -10.8311 -10.8310 -10.8310 -10.2926 -10.2926 -10.2925 -10.2925 -8.3448 -8.3448 -8.3444 -8.3444 -7.7210 -7.7210 -7.7190 -7.7190 -7.3494 -7.3494 -7.3490 -7.3490 -6.7313 -6.7313 -6.7296 -6.7296 -5.8762 -5.8762 -5.8759 -5.8759 -5.2616 -5.2616 -5.2612 -5.2612 1.8275 1.8275 1.8315 1.8315 1.9316 1.9316 1.9347 1.9347 2.4364 2.4364 2.4377 2.4377 k = 0.1375 0.3406 0.1583 ( 4918 PWs) bands (ev): -27.0978 -27.0978 -27.0977 -27.0977 -26.7572 -26.7572 -26.7571 -26.7571 -10.8372 -10.8372 -10.8371 -10.8371 -10.2978 -10.2978 -10.2977 -10.2977 -8.3425 -8.3425 -8.3420 -8.3420 -7.7269 -7.7269 -7.7248 -7.7248 -7.3523 -7.3523 -7.3518 -7.3518 -6.7275 -6.7275 -6.7257 -6.7257 -5.8684 -5.8684 -5.8680 -5.8680 -5.2554 -5.2554 -5.2549 -5.2549 1.8280 1.8280 1.8322 1.8322 1.9428 1.9428 1.9460 1.9460 2.4479 2.4479 2.4493 2.4493 k = 0.1500 0.3406 0.1583 ( 4922 PWs) bands (ev): -27.0975 -27.0975 -27.0974 -27.0974 -26.7569 -26.7569 -26.7568 -26.7568 -10.8437 -10.8437 -10.8436 -10.8436 -10.3033 -10.3033 -10.3033 -10.3033 -8.3399 -8.3399 -8.3394 -8.3394 -7.7330 -7.7330 -7.7308 -7.7308 -7.3553 -7.3553 -7.3549 -7.3549 -6.7236 -6.7236 -6.7216 -6.7216 -5.8601 -5.8601 -5.8597 -5.8597 -5.2488 -5.2488 -5.2483 -5.2483 1.8272 1.8272 1.8315 1.8315 1.9561 1.9561 1.9593 1.9593 2.4603 2.4603 2.4618 2.4619 k = 0.1625 0.3406 0.1583 ( 4922 PWs) bands (ev): -27.0971 -27.0971 -27.0970 -27.0970 -26.7566 -26.7566 -26.7565 -26.7565 -10.8507 -10.8507 -10.8505 -10.8505 -10.3092 -10.3092 -10.3091 -10.3091 -8.3372 -8.3372 -8.3366 -8.3366 -7.7394 -7.7394 -7.7371 -7.7371 -7.3585 -7.3585 -7.3581 -7.3581 -6.7195 -6.7195 -6.7174 -6.7174 -5.8514 -5.8514 -5.8510 -5.8510 -5.2419 -5.2419 -5.2413 -5.2413 1.8254 1.8254 1.8297 1.8297 1.9714 1.9714 1.9746 1.9746 2.4736 2.4736 2.4752 2.4752 k = 0.1750 0.3406 0.1583 ( 4930 PWs) bands (ev): -27.0967 -27.0967 -27.0966 -27.0966 -26.7563 -26.7563 -26.7562 -26.7562 -10.8579 -10.8579 -10.8578 -10.8578 -10.3153 -10.3153 -10.3152 -10.3152 -8.3343 -8.3343 -8.3337 -8.3337 -7.7458 -7.7458 -7.7435 -7.7435 -7.3618 -7.3618 -7.3614 -7.3614 -6.7154 -6.7154 -6.7132 -6.7132 -5.8423 -5.8423 -5.8419 -5.8419 -5.2347 -5.2347 -5.2341 -5.2341 1.8226 1.8226 1.8268 1.8268 1.9885 1.9885 1.9916 1.9916 2.4877 2.4877 2.4894 2.4894 k = 0.1875 0.3406 0.1583 ( 4928 PWs) bands (ev): -27.0963 -27.0963 -27.0962 -27.0962 -26.7560 -26.7560 -26.7559 -26.7559 -10.8654 -10.8654 -10.8653 -10.8653 -10.3217 -10.3217 -10.3216 -10.3216 -8.3312 -8.3312 -8.3306 -8.3306 -7.7524 -7.7524 -7.7500 -7.7500 -7.3652 -7.3652 -7.3648 -7.3648 -6.7112 -6.7112 -6.7089 -6.7089 -5.8330 -5.8330 -5.8326 -5.8326 -5.2273 -5.2273 -5.2266 -5.2266 1.8191 1.8191 1.8232 1.8232 2.0070 2.0070 2.0101 2.0101 2.5025 2.5025 2.5042 2.5042 k = 0.2000 0.3406 0.1583 ( 4928 PWs) bands (ev): -27.0958 -27.0958 -27.0957 -27.0957 -26.7556 -26.7556 -26.7555 -26.7555 -10.8732 -10.8732 -10.8731 -10.8731 -10.3283 -10.3283 -10.3282 -10.3282 -8.3279 -8.3279 -8.3273 -8.3273 -7.7590 -7.7590 -7.7565 -7.7565 -7.3686 -7.3686 -7.3683 -7.3683 -6.7070 -6.7070 -6.7046 -6.7046 -5.8235 -5.8235 -5.8230 -5.8230 -5.2197 -5.2197 -5.2190 -5.2190 1.8149 1.8149 1.8190 1.8190 2.0268 2.0268 2.0298 2.0298 2.5179 2.5179 2.5197 2.5197 k = 0.2125 0.3406 0.1583 ( 4928 PWs) bands (ev): -27.0954 -27.0954 -27.0953 -27.0953 -26.7553 -26.7553 -26.7552 -26.7552 -10.8812 -10.8812 -10.8811 -10.8811 -10.3350 -10.3350 -10.3349 -10.3349 -8.3245 -8.3245 -8.3239 -8.3239 -7.7656 -7.7656 -7.7631 -7.7631 -7.3721 -7.3721 -7.3718 -7.3718 -6.7028 -6.7028 -6.7003 -6.7003 -5.8138 -5.8138 -5.8134 -5.8134 -5.2120 -5.2120 -5.2113 -5.2113 1.8102 1.8102 1.8142 1.8142 2.0477 2.0477 2.0506 2.0506 2.5338 2.5338 2.5357 2.5357 k = 0.2250 0.3406 0.1583 ( 4928 PWs) bands (ev): -27.0949 -27.0949 -27.0948 -27.0948 -26.7549 -26.7549 -26.7548 -26.7548 -10.8893 -10.8893 -10.8892 -10.8892 -10.3419 -10.3419 -10.3418 -10.3418 -8.3210 -8.3210 -8.3203 -8.3203 -7.7722 -7.7722 -7.7696 -7.7696 -7.3756 -7.3756 -7.3754 -7.3754 -6.6987 -6.6987 -6.6961 -6.6961 -5.8041 -5.8041 -5.8037 -5.8037 -5.2043 -5.2043 -5.2036 -5.2036 1.8051 1.8051 1.8091 1.8091 2.0694 2.0694 2.0723 2.0723 2.5502 2.5502 2.5521 2.5521 k = 0.2375 0.3406 0.1583 ( 4932 PWs) bands (ev): -27.0945 -27.0945 -27.0944 -27.0944 -26.7546 -26.7546 -26.7545 -26.7545 -10.8975 -10.8975 -10.8974 -10.8974 -10.3488 -10.3488 -10.3488 -10.3488 -8.3174 -8.3174 -8.3167 -8.3167 -7.7787 -7.7787 -7.7761 -7.7761 -7.3791 -7.3791 -7.3789 -7.3789 -6.6946 -6.6946 -6.6919 -6.6919 -5.7943 -5.7943 -5.7939 -5.7939 -5.1966 -5.1966 -5.1958 -5.1958 1.7997 1.7997 1.8036 1.8036 2.0918 2.0918 2.0947 2.0947 2.5669 2.5669 2.5689 2.5689 k = 0.2500 0.3406 0.1583 ( 4930 PWs) bands (ev): -27.0940 -27.0940 -27.0939 -27.0939 -26.7542 -26.7542 -26.7541 -26.7541 -10.9058 -10.9058 -10.9056 -10.9056 -10.3558 -10.3558 -10.3557 -10.3557 -8.3137 -8.3137 -8.3129 -8.3129 -7.7851 -7.7851 -7.7825 -7.7825 -7.3825 -7.3825 -7.3824 -7.3824 -6.6906 -6.6906 -6.6878 -6.6878 -5.7847 -5.7847 -5.7843 -5.7843 -5.1889 -5.1889 -5.1881 -5.1881 1.7941 1.7941 1.7979 1.7979 2.1148 2.1148 2.1176 2.1176 2.5839 2.5839 2.5859 2.5859 k = 0.2625 0.3406 0.1583 ( 4930 PWs) bands (ev): -27.0936 -27.0936 -27.0935 -27.0935 -26.7539 -26.7539 -26.7538 -26.7538 -10.9140 -10.9140 -10.9139 -10.9139 -10.3628 -10.3628 -10.3627 -10.3627 -8.3099 -8.3099 -8.3091 -8.3091 -7.7913 -7.7913 -7.7887 -7.7887 -7.3859 -7.3859 -7.3859 -7.3859 -6.6867 -6.6867 -6.6839 -6.6839 -5.7751 -5.7751 -5.7747 -5.7747 -5.1813 -5.1813 -5.1804 -5.1804 1.7883 1.7883 1.7921 1.7921 2.1382 2.1382 2.1409 2.1409 2.6010 2.6010 2.6031 2.6031 k = 0.2750 0.3406 0.1583 ( 4940 PWs) bands (ev): -27.0931 -27.0931 -27.0930 -27.0930 -26.7535 -26.7535 -26.7534 -26.7534 -10.9222 -10.9222 -10.9221 -10.9221 -10.3697 -10.3697 -10.3696 -10.3696 -8.3061 -8.3061 -8.3053 -8.3053 -7.7974 -7.7974 -7.7948 -7.7948 -7.3893 -7.3893 -7.3892 -7.3892 -6.6830 -6.6830 -6.6801 -6.6801 -5.7657 -5.7657 -5.7654 -5.7654 -5.1739 -5.1739 -5.1729 -5.1729 1.7824 1.7824 1.7861 1.7861 2.1617 2.1617 2.1644 2.1644 2.6181 2.6181 2.6202 2.6202 k = 0.2875 0.3406 0.1583 ( 4928 PWs) bands (ev): -27.0926 -27.0926 -27.0925 -27.0925 -26.7532 -26.7532 -26.7531 -26.7531 -10.9303 -10.9303 -10.9301 -10.9301 -10.3765 -10.3765 -10.3764 -10.3764 -8.3022 -8.3022 -8.3014 -8.3014 -7.8033 -7.8033 -7.8007 -7.8007 -7.3926 -7.3926 -7.3924 -7.3924 -6.6793 -6.6793 -6.6764 -6.6764 -5.7566 -5.7566 -5.7562 -5.7562 -5.1666 -5.1666 -5.1656 -5.1656 1.7765 1.7765 1.7802 1.7802 2.1853 2.1853 2.1879 2.1879 2.6351 2.6351 2.6373 2.6373 k = 0.3000 0.3406 0.1583 ( 4918 PWs) bands (ev): -27.0922 -27.0922 -27.0921 -27.0921 -26.7528 -26.7528 -26.7528 -26.7528 -10.9382 -10.9382 -10.9380 -10.9380 -10.3832 -10.3832 -10.3831 -10.3831 -8.2983 -8.2983 -8.2975 -8.2975 -7.8090 -7.8090 -7.8064 -7.8064 -7.3958 -7.3958 -7.3956 -7.3956 -6.6759 -6.6759 -6.6729 -6.6729 -5.7477 -5.7477 -5.7474 -5.7474 -5.1595 -5.1595 -5.1585 -5.1585 1.7706 1.7706 1.7742 1.7742 2.2087 2.2087 2.2114 2.2114 2.6519 2.6519 2.6542 2.6542 k = 0.3125 0.3406 0.1583 ( 4920 PWs) bands (ev): -27.0918 -27.0918 -27.0917 -27.0917 -26.7525 -26.7525 -26.7524 -26.7524 -10.9459 -10.9459 -10.9457 -10.9457 -10.3897 -10.3897 -10.3896 -10.3896 -8.2945 -8.2945 -8.2937 -8.2937 -7.8144 -7.8144 -7.8118 -7.8118 -7.3989 -7.3989 -7.3986 -7.3986 -6.6726 -6.6726 -6.6696 -6.6696 -5.7391 -5.7391 -5.7389 -5.7389 -5.1527 -5.1527 -5.1517 -5.1517 1.7647 1.7647 1.7684 1.7684 2.2319 2.2319 2.2345 2.2345 2.6684 2.6684 2.6708 2.6708 k = 0.3250 0.3406 0.1583 ( 4918 PWs) bands (ev): -27.0913 -27.0913 -27.0912 -27.0912 -26.7522 -26.7522 -26.7521 -26.7521 -10.9533 -10.9533 -10.9532 -10.9532 -10.3960 -10.3960 -10.3959 -10.3959 -8.2907 -8.2907 -8.2899 -8.2899 -7.8196 -7.8196 -7.8170 -7.8170 -7.4018 -7.4018 -7.4014 -7.4014 -6.6695 -6.6695 -6.6664 -6.6664 -5.7310 -5.7310 -5.7307 -5.7307 -5.1462 -5.1462 -5.1451 -5.1451 1.7590 1.7590 1.7626 1.7626 2.2546 2.2546 2.2572 2.2572 2.6844 2.6844 2.6869 2.6869 k = 0.3375 0.3406 0.1583 ( 4922 PWs) bands (ev): -27.0909 -27.0909 -27.0908 -27.0908 -26.7519 -26.7519 -26.7518 -26.7518 -10.9605 -10.9605 -10.9603 -10.9603 -10.4021 -10.4021 -10.4020 -10.4020 -8.2871 -8.2871 -8.2862 -8.2862 -7.8245 -7.8245 -7.8219 -7.8219 -7.4046 -7.4046 -7.4041 -7.4041 -6.6666 -6.6666 -6.6635 -6.6635 -5.7232 -5.7232 -5.7230 -5.7230 -5.1400 -5.1400 -5.1389 -5.1389 1.7535 1.7535 1.7570 1.7570 2.2767 2.2767 2.2793 2.2793 2.6999 2.6999 2.7025 2.7025 k = 0.3500 0.3406 0.1583 ( 4924 PWs) bands (ev): -27.0905 -27.0905 -27.0905 -27.0905 -26.7516 -26.7516 -26.7515 -26.7515 -10.9673 -10.9673 -10.9671 -10.9671 -10.4078 -10.4078 -10.4077 -10.4077 -8.2835 -8.2835 -8.2826 -8.2826 -7.8291 -7.8291 -7.8266 -7.8266 -7.4073 -7.4073 -7.4067 -7.4067 -6.6638 -6.6638 -6.6607 -6.6607 -5.7159 -5.7159 -5.7157 -5.7157 -5.1341 -5.1341 -5.1330 -5.1330 1.7482 1.7482 1.7517 1.7517 2.2980 2.2980 2.3006 2.3006 2.7148 2.7148 2.7175 2.7175 k = 0.3625 0.3406 0.1583 ( 4924 PWs) bands (ev): -27.0902 -27.0902 -27.0901 -27.0901 -26.7513 -26.7513 -26.7512 -26.7512 -10.9737 -10.9737 -10.9735 -10.9735 -10.4132 -10.4132 -10.4131 -10.4131 -8.2800 -8.2800 -8.2792 -8.2792 -7.8334 -7.8334 -7.8309 -7.8309 -7.4097 -7.4097 -7.4091 -7.4091 -6.6613 -6.6613 -6.6582 -6.6582 -5.7091 -5.7091 -5.7089 -5.7089 -5.1287 -5.1287 -5.1275 -5.1275 1.7431 1.7431 1.7466 1.7466 2.3184 2.3184 2.3209 2.3209 2.7289 2.7289 2.7318 2.7318 k = 0.3750 0.3406 0.1583 ( 4930 PWs) bands (ev): -27.0898 -27.0898 -27.0898 -27.0898 -26.7511 -26.7511 -26.7510 -26.7510 -10.9797 -10.9797 -10.9795 -10.9795 -10.4183 -10.4183 -10.4182 -10.4182 -8.2768 -8.2768 -8.2759 -8.2759 -7.8374 -7.8374 -7.8350 -7.8350 -7.4120 -7.4120 -7.4113 -7.4113 -6.6590 -6.6590 -6.6558 -6.6558 -5.7027 -5.7027 -5.7026 -5.7026 -5.1236 -5.1236 -5.1224 -5.1224 1.7384 1.7384 1.7419 1.7419 2.3376 2.3376 2.3401 2.3401 2.7422 2.7422 2.7452 2.7452 k = 0.3875 0.3406 0.1583 ( 4932 PWs) bands (ev): -27.0895 -27.0895 -27.0894 -27.0894 -26.7508 -26.7508 -26.7507 -26.7507 -10.9853 -10.9853 -10.9851 -10.9851 -10.4230 -10.4230 -10.4229 -10.4229 -8.2737 -8.2737 -8.2728 -8.2728 -7.8411 -7.8411 -7.8387 -7.8387 -7.4141 -7.4141 -7.4133 -7.4133 -6.6569 -6.6569 -6.6537 -6.6537 -5.6969 -5.6969 -5.6968 -5.6968 -5.1189 -5.1189 -5.1177 -5.1177 1.7340 1.7340 1.7374 1.7374 2.3556 2.3556 2.3581 2.3581 2.7545 2.7545 2.7576 2.7576 k = 0.4000 0.3406 0.1583 ( 4928 PWs) bands (ev): -27.0892 -27.0892 -27.0891 -27.0891 -26.7506 -26.7506 -26.7505 -26.7505 -10.9903 -10.9903 -10.9901 -10.9901 -10.4273 -10.4273 -10.4272 -10.4272 -8.2709 -8.2709 -8.2700 -8.2700 -7.8444 -7.8444 -7.8421 -7.8421 -7.4160 -7.4160 -7.4151 -7.4151 -6.6550 -6.6550 -6.6517 -6.6517 -5.6917 -5.6917 -5.6916 -5.6916 -5.1147 -5.1147 -5.1135 -5.1135 1.7299 1.7299 1.7334 1.7334 2.3721 2.3721 2.3746 2.3746 2.7658 2.7658 2.7690 2.7690 k = 0.4125 0.3406 0.1583 ( 4930 PWs) bands (ev): -27.0890 -27.0890 -27.0889 -27.0889 -26.7504 -26.7504 -26.7503 -26.7503 -10.9948 -10.9948 -10.9946 -10.9946 -10.4311 -10.4311 -10.4310 -10.4310 -8.2683 -8.2683 -8.2674 -8.2674 -7.8474 -7.8474 -7.8451 -7.8451 -7.4177 -7.4177 -7.4168 -7.4168 -6.6533 -6.6533 -6.6500 -6.6500 -5.6870 -5.6870 -5.6869 -5.6869 -5.1110 -5.1110 -5.1097 -5.1097 1.7263 1.7263 1.7297 1.7297 2.3871 2.3871 2.3896 2.3896 2.7760 2.7760 2.7794 2.7794 k = 0.4250 0.3406 0.1583 ( 4926 PWs) bands (ev): -27.0888 -27.0888 -27.0887 -27.0887 -26.7502 -26.7502 -26.7501 -26.7501 -10.9988 -10.9988 -10.9986 -10.9986 -10.4344 -10.4344 -10.4343 -10.4343 -8.2660 -8.2660 -8.2651 -8.2651 -7.8500 -7.8500 -7.8477 -7.8477 -7.4191 -7.4191 -7.4182 -7.4182 -6.6518 -6.6518 -6.6485 -6.6485 -5.6830 -5.6830 -5.6828 -5.6828 -5.1077 -5.1077 -5.1064 -5.1064 1.7231 1.7231 1.7265 1.7265 2.4004 2.4004 2.4029 2.4029 2.7850 2.7850 2.7885 2.7885 k = 0.4375 0.3406 0.1583 ( 4938 PWs) bands (ev): -27.0886 -27.0886 -27.0885 -27.0885 -26.7501 -26.7501 -26.7500 -26.7500 -11.0022 -11.0022 -11.0020 -11.0020 -10.4373 -10.4373 -10.4372 -10.4372 -8.2640 -8.2640 -8.2631 -8.2631 -7.8522 -7.8522 -7.8500 -7.8500 -7.4204 -7.4204 -7.4194 -7.4194 -6.6506 -6.6506 -6.6473 -6.6473 -5.6795 -5.6795 -5.6794 -5.6794 -5.1049 -5.1049 -5.1036 -5.1036 1.7203 1.7203 1.7237 1.7237 2.4119 2.4119 2.4143 2.4143 2.7928 2.7928 2.7963 2.7963 k = 0.4500 0.3406 0.1583 ( 4938 PWs) bands (ev): -27.0884 -27.0884 -27.0883 -27.0883 -26.7500 -26.7500 -26.7499 -26.7499 -11.0050 -11.0050 -11.0048 -11.0048 -10.4397 -10.4397 -10.4396 -10.4396 -8.2623 -8.2623 -8.2615 -8.2615 -7.8540 -7.8540 -7.8518 -7.8518 -7.4214 -7.4214 -7.4204 -7.4204 -6.6495 -6.6495 -6.6463 -6.6463 -5.6767 -5.6767 -5.6766 -5.6766 -5.1026 -5.1026 -5.1013 -5.1013 1.7180 1.7180 1.7214 1.7214 2.4214 2.4214 2.4239 2.4239 2.7992 2.7992 2.8028 2.8028 k = 0.4625 0.3406 0.1583 ( 4942 PWs) bands (ev): -27.0883 -27.0883 -27.0882 -27.0882 -26.7499 -26.7499 -26.7498 -26.7498 -11.0072 -11.0072 -11.0070 -11.0070 -10.4416 -10.4416 -10.4415 -10.4415 -8.2610 -8.2610 -8.2601 -8.2601 -7.8555 -7.8555 -7.8533 -7.8533 -7.4222 -7.4222 -7.4212 -7.4212 -6.6487 -6.6487 -6.6454 -6.6454 -5.6744 -5.6744 -5.6743 -5.6743 -5.1008 -5.1008 -5.0995 -5.0995 1.7163 1.7163 1.7196 1.7196 2.4289 2.4289 2.4314 2.4314 2.8042 2.8042 2.8080 2.8080 k = 0.4750 0.3406 0.1583 ( 4942 PWs) bands (ev): -27.0882 -27.0882 -27.0881 -27.0881 -26.7498 -26.7498 -26.7497 -26.7497 -11.0088 -11.0088 -11.0086 -11.0086 -10.4429 -10.4429 -10.4428 -10.4428 -8.2601 -8.2601 -8.2592 -8.2592 -7.8565 -7.8565 -7.8543 -7.8543 -7.4228 -7.4228 -7.4217 -7.4217 -6.6482 -6.6482 -6.6449 -6.6449 -5.6728 -5.6728 -5.6727 -5.6727 -5.0995 -5.0995 -5.0981 -5.0981 1.7150 1.7150 1.7183 1.7183 2.4344 2.4344 2.4368 2.4368 2.8079 2.8079 2.8117 2.8117 k = 0.4875 0.3406 0.1583 ( 4944 PWs) bands (ev): -27.0881 -27.0881 -27.0880 -27.0880 -26.7498 -26.7498 -26.7497 -26.7497 -11.0098 -11.0098 -11.0096 -11.0096 -10.4437 -10.4437 -10.4436 -10.4436 -8.2595 -8.2595 -8.2586 -8.2586 -7.8571 -7.8571 -7.8549 -7.8549 -7.4231 -7.4231 -7.4221 -7.4221 -6.6478 -6.6478 -6.6445 -6.6445 -5.6719 -5.6719 -5.6718 -5.6718 -5.0987 -5.0987 -5.0974 -5.0974 1.7142 1.7142 1.7176 1.7176 2.4377 2.4377 2.4401 2.4401 2.8101 2.8101 2.8139 2.8139 k = 0.5000 0.3406 0.1583 ( 4960 PWs) bands (ev): -27.0881 -27.0881 -27.0880 -27.0880 -26.7498 -26.7498 -26.7497 -26.7497 -11.0101 -11.0101 -11.0099 -11.0099 -10.4440 -10.4440 -10.4439 -10.4439 -8.2593 -8.2593 -8.2584 -8.2584 -7.8573 -7.8573 -7.8552 -7.8552 -7.4233 -7.4233 -7.4222 -7.4222 -6.6477 -6.6477 -6.6444 -6.6444 -5.6716 -5.6716 -5.6715 -5.6715 -5.0984 -5.0984 -5.0971 -5.0971 1.7139 1.7139 1.7173 1.7173 2.4387 2.4387 2.4411 2.4411 2.8108 2.8108 2.8146 2.8146 k = 0.5000 0.3406 0.1583 ( 4960 PWs) bands (ev): -27.0881 -27.0881 -27.0880 -27.0880 -26.7498 -26.7498 -26.7497 -26.7497 -11.0101 -11.0101 -11.0099 -11.0099 -10.4440 -10.4440 -10.4439 -10.4439 -8.2593 -8.2593 -8.2584 -8.2584 -7.8573 -7.8573 -7.8552 -7.8552 -7.4233 -7.4233 -7.4222 -7.4222 -6.6477 -6.6477 -6.6444 -6.6444 -5.6716 -5.6716 -5.6715 -5.6715 -5.0984 -5.0984 -5.0971 -5.0971 1.7139 1.7139 1.7173 1.7173 2.4387 2.4387 2.4411 2.4411 2.8108 2.8108 2.8146 2.8146 k = 0.5000 0.3456 0.1474 ( 4948 PWs) bands (ev): -27.0881 -27.0881 -27.0880 -27.0880 -26.7497 -26.7497 -26.7496 -26.7496 -11.0101 -11.0101 -11.0099 -11.0099 -10.4439 -10.4439 -10.4438 -10.4438 -8.2595 -8.2595 -8.2586 -8.2586 -7.8572 -7.8572 -7.8550 -7.8550 -7.4233 -7.4233 -7.4222 -7.4222 -6.6476 -6.6476 -6.6443 -6.6443 -5.6716 -5.6716 -5.6715 -5.6715 -5.0985 -5.0985 -5.0971 -5.0971 1.7136 1.7136 1.7170 1.7170 2.4388 2.4388 2.4412 2.4412 2.8108 2.8108 2.8147 2.8147 k = 0.5000 0.3507 0.1365 ( 4944 PWs) bands (ev): -27.0882 -27.0882 -27.0881 -27.0881 -26.7497 -26.7497 -26.7496 -26.7496 -11.0103 -11.0103 -11.0101 -11.0101 -10.4438 -10.4438 -10.4437 -10.4437 -8.2599 -8.2599 -8.2590 -8.2590 -7.8568 -7.8568 -7.8547 -7.8547 -7.4234 -7.4234 -7.4223 -7.4223 -6.6472 -6.6472 -6.6439 -6.6439 -5.6716 -5.6716 -5.6715 -5.6715 -5.0985 -5.0985 -5.0972 -5.0972 1.7127 1.7127 1.7161 1.7161 2.4391 2.4391 2.4414 2.4414 2.8108 2.8108 2.8147 2.8147 k = 0.5000 0.3557 0.1257 ( 4938 PWs) bands (ev): -27.0882 -27.0882 -27.0881 -27.0881 -26.7497 -26.7497 -26.7496 -26.7496 -11.0105 -11.0105 -11.0103 -11.0103 -10.4436 -10.4436 -10.4435 -10.4435 -8.2607 -8.2607 -8.2597 -8.2597 -7.8562 -7.8562 -7.8541 -7.8541 -7.4235 -7.4235 -7.4224 -7.4224 -6.6465 -6.6465 -6.6432 -6.6432 -5.6717 -5.6717 -5.6716 -5.6716 -5.0987 -5.0987 -5.0974 -5.0974 1.7113 1.7113 1.7147 1.7147 2.4395 2.4395 2.4418 2.4418 2.8109 2.8109 2.8147 2.8147 k = 0.5000 0.3608 0.1148 ( 4934 PWs) bands (ev): -27.0882 -27.0882 -27.0881 -27.0881 -26.7496 -26.7496 -26.7495 -26.7495 -11.0108 -11.0108 -11.0107 -11.0107 -10.4433 -10.4433 -10.4432 -10.4432 -8.2617 -8.2617 -8.2607 -8.2607 -7.8554 -7.8554 -7.8533 -7.8533 -7.4237 -7.4237 -7.4226 -7.4226 -6.6455 -6.6455 -6.6423 -6.6423 -5.6718 -5.6718 -5.6717 -5.6717 -5.0989 -5.0989 -5.0976 -5.0976 1.7093 1.7093 1.7126 1.7126 2.4401 2.4401 2.4423 2.4423 2.8110 2.8110 2.8148 2.8148 k = 0.5000 0.3658 0.1039 ( 4930 PWs) bands (ev): -27.0883 -27.0883 -27.0882 -27.0882 -26.7495 -26.7495 -26.7494 -26.7494 -11.0113 -11.0113 -11.0111 -11.0111 -10.4429 -10.4429 -10.4428 -10.4428 -8.2630 -8.2630 -8.2620 -8.2620 -7.8543 -7.8543 -7.8523 -7.8523 -7.4239 -7.4239 -7.4228 -7.4228 -6.6442 -6.6442 -6.6411 -6.6411 -5.6719 -5.6719 -5.6718 -5.6718 -5.0991 -5.0991 -5.0978 -5.0978 1.7068 1.7068 1.7101 1.7101 2.4407 2.4407 2.4429 2.4429 2.8111 2.8111 2.8149 2.8149 k = 0.5000 0.3709 0.0930 ( 4926 PWs) bands (ev): -27.0884 -27.0884 -27.0883 -27.0883 -26.7495 -26.7495 -26.7494 -26.7494 -11.0118 -11.0118 -11.0116 -11.0116 -10.4425 -10.4425 -10.4424 -10.4424 -8.2646 -8.2646 -8.2635 -8.2635 -7.8531 -7.8531 -7.8512 -7.8512 -7.4242 -7.4242 -7.4230 -7.4230 -6.6427 -6.6427 -6.6396 -6.6396 -5.6721 -5.6721 -5.6719 -5.6719 -5.0994 -5.0994 -5.0982 -5.0982 1.7037 1.7037 1.7071 1.7071 2.4414 2.4414 2.4435 2.4435 2.8113 2.8113 2.8151 2.8151 k = 0.5000 0.3760 0.0821 ( 4936 PWs) bands (ev): -27.0885 -27.0885 -27.0884 -27.0884 -26.7494 -26.7494 -26.7493 -26.7493 -11.0123 -11.0123 -11.0122 -11.0122 -10.4420 -10.4420 -10.4418 -10.4418 -8.2664 -8.2664 -8.2653 -8.2653 -7.8518 -7.8518 -7.8499 -7.8499 -7.4245 -7.4245 -7.4233 -7.4233 -6.6408 -6.6408 -6.6379 -6.6379 -5.6723 -5.6723 -5.6721 -5.6721 -5.0998 -5.0998 -5.0985 -5.0985 1.7003 1.7003 1.7036 1.7036 2.4422 2.4422 2.4441 2.4441 2.8116 2.8116 2.8154 2.8154 k = 0.5000 0.3810 0.0713 ( 4934 PWs) bands (ev): -27.0886 -27.0886 -27.0885 -27.0885 -26.7492 -26.7492 -26.7491 -26.7491 -11.0130 -11.0130 -11.0128 -11.0128 -10.4414 -10.4414 -10.4412 -10.4412 -8.2684 -8.2684 -8.2673 -8.2673 -7.8503 -7.8503 -7.8486 -7.8486 -7.4248 -7.4248 -7.4235 -7.4235 -6.6387 -6.6387 -6.6359 -6.6359 -5.6725 -5.6725 -5.6723 -5.6723 -5.1002 -5.1002 -5.0989 -5.0989 1.6964 1.6964 1.6997 1.6997 2.4430 2.4430 2.4448 2.4448 2.8120 2.8120 2.8158 2.8158 k = 0.5000 0.3861 0.0604 ( 4922 PWs) bands (ev): -27.0887 -27.0887 -27.0886 -27.0886 -26.7491 -26.7491 -26.7490 -26.7490 -11.0137 -11.0137 -11.0135 -11.0135 -10.4407 -10.4407 -10.4406 -10.4406 -8.2706 -8.2706 -8.2694 -8.2694 -7.8488 -7.8488 -7.8472 -7.8472 -7.4251 -7.4251 -7.4238 -7.4238 -6.6363 -6.6363 -6.6336 -6.6336 -5.6727 -5.6727 -5.6726 -5.6726 -5.1006 -5.1006 -5.0994 -5.0994 1.6921 1.6921 1.6954 1.6954 2.4437 2.4437 2.4453 2.4453 2.8125 2.8125 2.8163 2.8163 k = 0.5000 0.3911 0.0495 ( 4926 PWs) bands (ev): -27.0888 -27.0888 -27.0887 -27.0887 -26.7489 -26.7489 -26.7488 -26.7488 -11.0144 -11.0144 -11.0143 -11.0143 -10.4400 -10.4400 -10.4398 -10.4398 -8.2731 -8.2731 -8.2718 -8.2718 -7.8473 -7.8473 -7.8458 -7.8458 -7.4254 -7.4254 -7.4241 -7.4241 -6.6336 -6.6336 -6.6311 -6.6311 -5.6730 -5.6730 -5.6728 -5.6728 -5.1011 -5.1011 -5.0999 -5.0999 1.6876 1.6876 1.6908 1.6908 2.4443 2.4443 2.4458 2.4458 2.8132 2.8132 2.8169 2.8169 k = 0.5000 0.3962 0.0386 ( 4924 PWs) bands (ev): -27.0890 -27.0890 -27.0889 -27.0889 -26.7488 -26.7488 -26.7487 -26.7487 -11.0152 -11.0152 -11.0151 -11.0151 -10.4392 -10.4392 -10.4390 -10.4390 -8.2757 -8.2757 -8.2744 -8.2744 -7.8458 -7.8458 -7.8444 -7.8444 -7.4257 -7.4257 -7.4244 -7.4244 -6.6306 -6.6306 -6.6282 -6.6282 -5.6733 -5.6733 -5.6731 -5.6731 -5.1016 -5.1016 -5.1005 -5.1005 1.6827 1.6827 1.6859 1.6859 2.4449 2.4449 2.4462 2.4462 2.8140 2.8140 2.8177 2.8177 k = 0.5000 0.4012 0.0277 ( 4924 PWs) bands (ev): -27.0891 -27.0891 -27.0890 -27.0890 -26.7486 -26.7486 -26.7485 -26.7485 -11.0161 -11.0161 -11.0159 -11.0159 -10.4383 -10.4383 -10.4382 -10.4382 -8.2785 -8.2785 -8.2771 -8.2771 -7.8444 -7.8444 -7.8431 -7.8431 -7.4260 -7.4260 -7.4246 -7.4246 -6.6273 -6.6273 -6.6251 -6.6251 -5.6736 -5.6736 -5.6734 -5.6734 -5.1022 -5.1022 -5.1011 -5.1011 1.6777 1.6777 1.6809 1.6809 2.4453 2.4453 2.4464 2.4464 2.8149 2.8149 2.8187 2.8187 k = 0.5000 0.4063 0.0169 ( 4930 PWs) bands (ev): -27.0893 -27.0893 -27.0892 -27.0892 -26.7484 -26.7484 -26.7483 -26.7483 -11.0169 -11.0169 -11.0168 -11.0168 -10.4375 -10.4375 -10.4373 -10.4373 -8.2814 -8.2814 -8.2799 -8.2799 -7.8431 -7.8431 -7.8419 -7.8419 -7.4263 -7.4263 -7.4248 -7.4248 -6.6237 -6.6237 -6.6217 -6.6217 -5.6739 -5.6739 -5.6737 -5.6737 -5.1028 -5.1028 -5.1017 -5.1017 1.6725 1.6725 1.6756 1.6756 2.4455 2.4455 2.4464 2.4464 2.8161 2.8161 2.8198 2.8198 k = 0.5000 0.4113 0.0060 ( 4928 PWs) bands (ev): -27.0895 -27.0895 -27.0894 -27.0894 -26.7482 -26.7482 -26.7481 -26.7481 -11.0178 -11.0178 -11.0177 -11.0177 -10.4365 -10.4365 -10.4363 -10.4363 -8.2844 -8.2844 -8.2829 -8.2829 -7.8420 -7.8420 -7.8409 -7.8409 -7.4265 -7.4265 -7.4250 -7.4250 -6.6199 -6.6199 -6.6180 -6.6180 -5.6743 -5.6743 -5.6740 -5.6740 -5.1034 -5.1034 -5.1023 -5.1023 1.6672 1.6672 1.6703 1.6703 2.4455 2.4455 2.4463 2.4463 2.8174 2.8174 2.8210 2.8210 k = 0.5000 0.4164-0.0049 ( 4932 PWs) bands (ev): -27.0897 -27.0897 -27.0896 -27.0896 -26.7480 -26.7480 -26.7479 -26.7479 -11.0187 -11.0187 -11.0186 -11.0186 -10.4356 -10.4356 -10.4354 -10.4354 -8.2875 -8.2875 -8.2860 -8.2860 -7.8411 -7.8411 -7.8401 -7.8401 -7.4266 -7.4266 -7.4250 -7.4250 -6.6157 -6.6157 -6.6140 -6.6140 -5.6747 -5.6747 -5.6744 -5.6744 -5.1040 -5.1040 -5.1030 -5.1030 1.6618 1.6618 1.6648 1.6648 2.4453 2.4453 2.4459 2.4459 2.8188 2.8188 2.8225 2.8225 k = 0.5000 0.4215-0.0158 ( 4942 PWs) bands (ev): -27.0899 -27.0899 -27.0898 -27.0898 -26.7478 -26.7478 -26.7477 -26.7477 -11.0196 -11.0196 -11.0195 -11.0195 -10.4346 -10.4346 -10.4343 -10.4343 -8.2908 -8.2908 -8.2891 -8.2891 -7.8404 -7.8404 -7.8395 -7.8395 -7.4267 -7.4267 -7.4251 -7.4251 -6.6113 -6.6113 -6.6098 -6.6098 -5.6751 -5.6751 -5.6748 -5.6748 -5.1047 -5.1047 -5.1037 -5.1037 1.6564 1.6564 1.6593 1.6593 2.4449 2.4449 2.4453 2.4453 2.8205 2.8205 2.8241 2.8241 k = 0.5000 0.4215-0.0158 ( 4942 PWs) bands (ev): -27.0899 -27.0899 -27.0898 -27.0898 -26.7478 -26.7478 -26.7477 -26.7477 -11.0196 -11.0196 -11.0195 -11.0195 -10.4346 -10.4346 -10.4343 -10.4343 -8.2908 -8.2908 -8.2891 -8.2891 -7.8404 -7.8404 -7.8395 -7.8395 -7.4267 -7.4267 -7.4251 -7.4251 -6.6113 -6.6113 -6.6098 -6.6098 -5.6751 -5.6751 -5.6748 -5.6748 -5.1047 -5.1047 -5.1037 -5.1037 1.6564 1.6564 1.6593 1.6593 2.4449 2.4449 2.4453 2.4453 2.8205 2.8205 2.8241 2.8241 k = 0.5000 0.4161-0.0263 ( 4946 PWs) bands (ev): -27.0897 -27.0897 -27.0896 -27.0896 -26.7480 -26.7480 -26.7479 -26.7479 -11.0186 -11.0186 -11.0185 -11.0185 -10.4352 -10.4352 -10.4350 -10.4350 -8.2885 -8.2885 -8.2869 -8.2869 -7.8405 -7.8405 -7.8397 -7.8397 -7.4278 -7.4278 -7.4263 -7.4263 -6.6163 -6.6163 -6.6149 -6.6149 -5.6712 -5.6712 -5.6709 -5.6709 -5.1050 -5.1050 -5.1041 -5.1041 1.6609 1.6609 1.6638 1.6638 2.4443 2.4443 2.4446 2.4446 2.8222 2.8222 2.8257 2.8257 k = 0.5000 0.4107-0.0369 ( 4944 PWs) bands (ev): -27.0895 -27.0895 -27.0894 -27.0894 -26.7483 -26.7483 -26.7482 -26.7482 -11.0177 -11.0177 -11.0176 -11.0176 -10.4359 -10.4359 -10.4357 -10.4357 -8.2864 -8.2864 -8.2849 -8.2849 -7.8407 -7.8407 -7.8400 -7.8400 -7.4289 -7.4289 -7.4275 -7.4275 -6.6210 -6.6210 -6.6197 -6.6197 -5.6674 -5.6674 -5.6671 -5.6671 -5.1053 -5.1053 -5.1044 -5.1044 1.6654 1.6654 1.6682 1.6682 2.4436 2.4436 2.4438 2.4438 2.8241 2.8241 2.8273 2.8273 k = 0.5000 0.4053-0.0474 ( 4946 PWs) bands (ev): -27.0893 -27.0893 -27.0892 -27.0892 -26.7485 -26.7485 -26.7484 -26.7484 -11.0168 -11.0168 -11.0167 -11.0167 -10.4364 -10.4364 -10.4363 -10.4363 -8.2845 -8.2845 -8.2831 -8.2831 -7.8410 -7.8410 -7.8403 -7.8403 -7.4301 -7.4301 -7.4287 -7.4287 -6.6254 -6.6254 -6.6242 -6.6242 -5.6636 -5.6636 -5.6633 -5.6633 -5.1057 -5.1057 -5.1048 -5.1048 1.6697 1.6697 1.6723 1.6723 2.4428 2.4428 2.4430 2.4430 2.8260 2.8260 2.8290 2.8290 k = 0.5000 0.3999-0.0580 ( 4948 PWs) bands (ev): -27.0891 -27.0891 -27.0890 -27.0890 -26.7487 -26.7487 -26.7486 -26.7486 -11.0159 -11.0159 -11.0158 -11.0158 -10.4370 -10.4370 -10.4368 -10.4368 -8.2827 -8.2827 -8.2814 -8.2814 -7.8413 -7.8413 -7.8407 -7.8407 -7.4312 -7.4312 -7.4298 -7.4298 -6.6294 -6.6294 -6.6283 -6.6283 -5.6600 -5.6600 -5.6597 -5.6597 -5.1060 -5.1060 -5.1053 -5.1053 1.6739 1.6739 1.6763 1.6763 2.4420 2.4420 2.4421 2.4421 2.8279 2.8279 2.8307 2.8307 k = 0.5000 0.3945-0.0685 ( 4946 PWs) bands (ev): -27.0889 -27.0889 -27.0888 -27.0888 -26.7489 -26.7489 -26.7488 -26.7488 -11.0151 -11.0151 -11.0150 -11.0150 -10.4375 -10.4375 -10.4373 -10.4373 -8.2811 -8.2811 -8.2799 -8.2799 -7.8417 -7.8417 -7.8412 -7.8412 -7.4322 -7.4322 -7.4310 -7.4310 -6.6330 -6.6330 -6.6320 -6.6320 -5.6565 -5.6565 -5.6562 -5.6562 -5.1064 -5.1064 -5.1057 -5.1057 1.6778 1.6778 1.6801 1.6801 2.4411 2.4411 2.4412 2.4412 2.8298 2.8298 2.8324 2.8324 k = 0.5000 0.3891-0.0791 ( 4948 PWs) bands (ev): -27.0888 -27.0888 -27.0887 -27.0887 -26.7490 -26.7490 -26.7489 -26.7489 -11.0143 -11.0143 -11.0142 -11.0142 -10.4379 -10.4379 -10.4378 -10.4378 -8.2797 -8.2797 -8.2785 -8.2785 -7.8421 -7.8421 -7.8416 -7.8416 -7.4332 -7.4332 -7.4321 -7.4321 -6.6363 -6.6363 -6.6354 -6.6354 -5.6532 -5.6532 -5.6529 -5.6529 -5.1068 -5.1068 -5.1061 -5.1061 1.6815 1.6815 1.6836 1.6836 2.4402 2.4402 2.4403 2.4403 2.8317 2.8317 2.8340 2.8340 k = 0.5000 0.3837-0.0896 ( 4944 PWs) bands (ev): -27.0886 -27.0886 -27.0885 -27.0885 -26.7492 -26.7492 -26.7491 -26.7491 -11.0135 -11.0135 -11.0134 -11.0134 -10.4383 -10.4383 -10.4382 -10.4382 -8.2784 -8.2784 -8.2773 -8.2773 -7.8425 -7.8425 -7.8421 -7.8421 -7.4341 -7.4341 -7.4331 -7.4331 -6.6393 -6.6393 -6.6385 -6.6385 -5.6501 -5.6501 -5.6498 -5.6498 -5.1071 -5.1071 -5.1065 -5.1065 1.6850 1.6850 1.6869 1.6869 2.4394 2.4394 2.4394 2.4394 2.8334 2.8334 2.8355 2.8355 k = 0.5000 0.3783-0.1002 ( 4938 PWs) bands (ev): -27.0885 -27.0885 -27.0884 -27.0884 -26.7493 -26.7493 -26.7492 -26.7492 -11.0129 -11.0129 -11.0128 -11.0128 -10.4386 -10.4386 -10.4385 -10.4385 -8.2772 -8.2772 -8.2763 -8.2763 -7.8430 -7.8430 -7.8426 -7.8426 -7.4349 -7.4349 -7.4340 -7.4340 -6.6419 -6.6419 -6.6412 -6.6412 -5.6473 -5.6473 -5.6470 -5.6470 -5.1074 -5.1074 -5.1069 -5.1069 1.6881 1.6881 1.6898 1.6898 2.4385 2.4385 2.4386 2.4386 2.8351 2.8351 2.8369 2.8369 k = 0.5000 0.3729-0.1107 ( 4948 PWs) bands (ev): -27.0884 -27.0884 -27.0883 -27.0883 -26.7495 -26.7495 -26.7494 -26.7494 -11.0123 -11.0123 -11.0122 -11.0122 -10.4389 -10.4389 -10.4388 -10.4388 -8.2763 -8.2763 -8.2754 -8.2754 -7.8434 -7.8434 -7.8430 -7.8430 -7.4357 -7.4357 -7.4349 -7.4349 -6.6441 -6.6441 -6.6435 -6.6435 -5.6448 -5.6448 -5.6446 -5.6446 -5.1077 -5.1077 -5.1073 -5.1073 1.6909 1.6909 1.6924 1.6924 2.4377 2.4377 2.4378 2.4378 2.8365 2.8365 2.8381 2.8381 k = 0.5000 0.3675-0.1213 ( 4952 PWs) bands (ev): -27.0883 -27.0883 -27.0882 -27.0882 -26.7496 -26.7496 -26.7495 -26.7495 -11.0117 -11.0117 -11.0117 -11.0117 -10.4392 -10.4392 -10.4391 -10.4391 -8.2754 -8.2754 -8.2747 -8.2747 -7.8437 -7.8437 -7.8434 -7.8434 -7.4363 -7.4363 -7.4357 -7.4357 -6.6460 -6.6460 -6.6455 -6.6455 -5.6426 -5.6426 -5.6424 -5.6424 -5.1080 -5.1080 -5.1076 -5.1076 1.6934 1.6934 1.6946 1.6946 2.4370 2.4370 2.4371 2.4371 2.8379 2.8379 2.8392 2.8392 k = 0.5000 0.3621-0.1318 ( 4948 PWs) bands (ev): -27.0882 -27.0882 -27.0881 -27.0881 -26.7496 -26.7496 -26.7495 -26.7495 -11.0113 -11.0113 -11.0112 -11.0112 -10.4394 -10.4394 -10.4393 -10.4393 -8.2747 -8.2747 -8.2741 -8.2741 -7.8440 -7.8440 -7.8438 -7.8438 -7.4368 -7.4368 -7.4363 -7.4363 -6.6475 -6.6475 -6.6471 -6.6471 -5.6408 -5.6408 -5.6406 -5.6406 -5.1082 -5.1082 -5.1079 -5.1079 1.6954 1.6954 1.6964 1.6964 2.4364 2.4364 2.4365 2.4365 2.8390 2.8390 2.8400 2.8400 k = 0.5000 0.3567-0.1424 ( 4946 PWs) bands (ev): -27.0882 -27.0882 -27.0881 -27.0881 -26.7497 -26.7497 -26.7496 -26.7496 -11.0110 -11.0110 -11.0109 -11.0109 -10.4396 -10.4396 -10.4395 -10.4395 -8.2741 -8.2741 -8.2737 -8.2737 -7.8442 -7.8442 -7.8441 -7.8441 -7.4373 -7.4373 -7.4368 -7.4368 -6.6487 -6.6487 -6.6484 -6.6484 -5.6393 -5.6393 -5.6392 -5.6392 -5.1084 -5.1084 -5.1082 -5.1082 1.6971 1.6971 1.6979 1.6979 2.4360 2.4360 2.4360 2.4360 2.8399 2.8399 2.8407 2.8407 k = 0.5000 0.3513-0.1529 ( 4952 PWs) bands (ev): -27.0881 -27.0881 -27.0880 -27.0880 -26.7498 -26.7498 -26.7497 -26.7497 -11.0107 -11.0107 -11.0106 -11.0106 -10.4397 -10.4397 -10.4396 -10.4396 -8.2737 -8.2737 -8.2734 -8.2734 -7.8444 -7.8444 -7.8443 -7.8443 -7.4375 -7.4375 -7.4373 -7.4373 -6.6495 -6.6495 -6.6493 -6.6493 -5.6383 -5.6383 -5.6382 -5.6382 -5.1085 -5.1085 -5.1083 -5.1083 1.6983 1.6983 1.6988 1.6988 2.4356 2.4356 2.4357 2.4357 2.8406 2.8406 2.8412 2.8412 k = 0.5000 0.3459-0.1635 ( 4956 PWs) bands (ev): -27.0881 -27.0881 -27.0880 -27.0880 -26.7498 -26.7498 -26.7497 -26.7497 -11.0106 -11.0106 -11.0105 -11.0105 -10.4397 -10.4397 -10.4397 -10.4397 -8.2735 -8.2735 -8.2733 -8.2733 -7.8445 -7.8445 -7.8444 -7.8444 -7.4377 -7.4377 -7.4375 -7.4375 -6.6500 -6.6500 -6.6499 -6.6499 -5.6376 -5.6376 -5.6376 -5.6376 -5.1086 -5.1086 -5.1085 -5.1085 1.6991 1.6991 1.6994 1.6994 2.4354 2.4354 2.4354 2.4354 2.8411 2.8411 2.8414 2.8414 k = 0.5000 0.3406-0.1741 ( 4960 PWs) bands (ev): -27.0881 -27.0881 -27.0880 -27.0880 -26.7498 -26.7498 -26.7497 -26.7497 -11.0105 -11.0105 -11.0104 -11.0104 -10.4398 -10.4398 -10.4397 -10.4397 -8.2734 -8.2734 -8.2733 -8.2733 -7.8446 -7.8446 -7.8445 -7.8445 -7.4377 -7.4377 -7.4376 -7.4376 -6.6502 -6.6502 -6.6501 -6.6501 -5.6374 -5.6374 -5.6374 -5.6374 -5.1086 -5.1086 -5.1085 -5.1085 1.6994 1.6994 1.6995 1.6995 2.4353 2.4353 2.4354 2.4354 2.8413 2.8413 2.8414 2.8414 k = 0.5000 0.3406-0.1741 ( 4960 PWs) bands (ev): -27.0881 -27.0881 -27.0880 -27.0880 -26.7498 -26.7498 -26.7497 -26.7497 -11.0105 -11.0105 -11.0104 -11.0104 -10.4398 -10.4398 -10.4397 -10.4397 -8.2734 -8.2734 -8.2733 -8.2733 -7.8446 -7.8446 -7.8445 -7.8445 -7.4377 -7.4377 -7.4376 -7.4376 -6.6502 -6.6502 -6.6501 -6.6501 -5.6374 -5.6374 -5.6374 -5.6374 -5.1086 -5.1086 -5.1085 -5.1085 1.6994 1.6994 1.6995 1.6995 2.4353 2.4353 2.4354 2.4354 2.8413 2.8413 2.8414 2.8414 k = 0.4875 0.3406-0.1741 ( 4964 PWs) bands (ev): -27.0884 -27.0884 -27.0878 -27.0878 -26.7504 -26.7504 -26.7491 -26.7491 -11.0130 -11.0130 -11.0073 -11.0073 -10.4414 -10.4414 -10.4375 -10.4375 -8.2757 -8.2757 -8.2712 -8.2712 -7.8499 -7.8499 -7.8388 -7.8388 -7.4426 -7.4426 -7.4324 -7.4324 -6.6552 -6.6552 -6.6452 -6.6452 -5.6459 -5.6459 -5.6298 -5.6298 -5.1090 -5.1090 -5.1086 -5.1086 1.6979 1.6979 1.7014 1.7014 2.4303 2.4303 2.4385 2.4385 2.8300 2.8300 2.8512 2.8512 k = 0.4750 0.3406-0.1741 ( 4954 PWs) bands (ev): -27.0887 -27.0887 -27.0876 -27.0876 -26.7510 -26.7510 -26.7486 -26.7486 -11.0149 -11.0149 -11.0035 -11.0035 -10.4426 -10.4426 -10.4347 -10.4347 -8.2784 -8.2784 -8.2695 -8.2695 -7.8549 -7.8549 -7.8327 -7.8327 -7.4472 -7.4472 -7.4268 -7.4268 -6.6604 -6.6604 -6.6405 -6.6405 -5.6552 -5.6552 -5.6229 -5.6229 -5.1100 -5.1100 -5.1091 -5.1091 1.6968 1.6968 1.7038 1.7038 2.4233 2.4233 2.4396 2.4396 2.8172 2.8172 2.8595 2.8595 k = 0.4625 0.3406-0.1741 ( 4946 PWs) bands (ev): -27.0891 -27.0891 -27.0874 -27.0874 -26.7517 -26.7517 -26.7480 -26.7480 -11.0161 -11.0161 -10.9991 -10.9991 -10.4432 -10.4432 -10.4314 -10.4314 -8.2813 -8.2813 -8.2681 -8.2681 -7.8596 -7.8596 -7.8264 -7.8264 -7.4515 -7.4515 -7.4209 -7.4209 -6.6657 -6.6657 -6.6360 -6.6360 -5.6653 -5.6653 -5.6170 -5.6170 -5.1116 -5.1116 -5.1102 -5.1102 1.6961 1.6961 1.7065 1.7065 2.4144 2.4144 2.4389 2.4389 2.8030 2.8030 2.8661 2.8661 k = 0.4500 0.3406-0.1741 ( 4950 PWs) bands (ev): -27.0895 -27.0895 -27.0872 -27.0872 -26.7524 -26.7524 -26.7475 -26.7475 -11.0168 -11.0168 -10.9941 -10.9941 -10.4433 -10.4433 -10.4276 -10.4276 -8.2846 -8.2846 -8.2670 -8.2670 -7.8638 -7.8638 -7.8197 -7.8197 -7.4553 -7.4553 -7.4147 -7.4147 -6.6712 -6.6712 -6.6316 -6.6316 -5.6762 -5.6762 -5.6118 -5.6118 -5.1137 -5.1137 -5.1117 -5.1117 1.6958 1.6958 1.7097 1.7097 2.4036 2.4036 2.4363 2.4363 2.7875 2.7875 2.8711 2.8711 k = 0.4375 0.3406-0.1741 ( 4950 PWs) bands (ev): -27.0899 -27.0899 -27.0871 -27.0871 -26.7532 -26.7532 -26.7470 -26.7470 -11.0168 -11.0168 -10.9885 -10.9885 -10.4429 -10.4429 -10.4233 -10.4233 -8.2881 -8.2881 -8.2662 -8.2662 -7.8677 -7.8677 -7.8128 -7.8128 -7.4587 -7.4587 -7.4083 -7.4083 -6.6769 -6.6769 -6.6273 -6.6273 -5.6879 -5.6879 -5.6075 -5.6075 -5.1163 -5.1163 -5.1137 -5.1137 1.6959 1.6959 1.7131 1.7131 2.3910 2.3910 2.4319 2.4319 2.7706 2.7706 2.8745 2.8745 k = 0.4250 0.3406-0.1741 ( 4954 PWs) bands (ev): -27.0904 -27.0904 -27.0870 -27.0870 -26.7539 -26.7539 -26.7466 -26.7466 -11.0162 -11.0162 -10.9822 -10.9822 -10.4420 -10.4420 -10.4185 -10.4185 -8.2918 -8.2918 -8.2658 -8.2658 -7.8712 -7.8712 -7.8056 -7.8056 -7.4617 -7.4617 -7.4017 -7.4017 -6.6828 -6.6828 -6.6232 -6.6232 -5.7004 -5.7004 -5.6040 -5.6040 -5.1194 -5.1194 -5.1162 -5.1162 1.6964 1.6964 1.7169 1.7169 2.3768 2.3768 2.4258 2.4258 2.7526 2.7526 2.8762 2.8762 k = 0.4125 0.3406-0.1741 ( 4948 PWs) bands (ev): -27.0909 -27.0909 -27.0869 -27.0869 -26.7547 -26.7547 -26.7462 -26.7462 -11.0151 -11.0151 -10.9754 -10.9754 -10.4406 -10.4406 -10.4132 -10.4132 -8.2957 -8.2957 -8.2656 -8.2656 -7.8743 -7.8743 -7.7982 -7.7982 -7.4642 -7.4642 -7.3949 -7.3949 -6.6888 -6.6888 -6.6193 -6.6193 -5.7136 -5.7136 -5.6013 -5.6013 -5.1231 -5.1231 -5.1192 -5.1192 1.6973 1.6973 1.7209 1.7209 2.3610 2.3610 2.4181 2.4181 2.7335 2.7335 2.8762 2.8762 k = 0.4000 0.3406-0.1741 ( 4954 PWs) bands (ev): -27.0914 -27.0914 -27.0869 -27.0869 -26.7555 -26.7555 -26.7458 -26.7458 -11.0134 -11.0134 -10.9681 -10.9681 -10.4388 -10.4388 -10.4074 -10.4074 -8.2997 -8.2997 -8.2657 -8.2657 -7.8771 -7.8771 -7.7906 -7.7906 -7.4662 -7.4662 -7.3879 -7.3879 -6.6950 -6.6950 -6.6155 -6.6155 -5.7275 -5.7275 -5.5995 -5.5995 -5.1273 -5.1273 -5.1225 -5.1225 1.6986 1.6986 1.7252 1.7252 2.3437 2.3437 2.4089 2.4089 2.7133 2.7133 2.8746 2.8746 k = 0.3875 0.3406-0.1741 ( 4946 PWs) bands (ev): -27.0919 -27.0919 -27.0869 -27.0869 -26.7563 -26.7563 -26.7454 -26.7454 -11.0112 -11.0112 -10.9603 -10.9603 -10.4365 -10.4365 -10.4012 -10.4012 -8.3039 -8.3039 -8.2662 -8.2662 -7.8794 -7.8794 -7.7828 -7.7828 -7.4677 -7.4677 -7.3808 -7.3808 -6.7014 -6.7014 -6.6119 -6.6119 -5.7421 -5.7421 -5.5984 -5.5984 -5.1320 -5.1320 -5.1263 -5.1263 1.7002 1.7002 1.7297 1.7297 2.3252 2.3252 2.3984 2.3984 2.6921 2.6921 2.8715 2.8715 k = 0.3750 0.3406-0.1741 ( 4950 PWs) bands (ev): -27.0925 -27.0925 -27.0870 -27.0870 -26.7571 -26.7571 -26.7451 -26.7451 -11.0085 -11.0085 -10.9519 -10.9519 -10.4338 -10.4338 -10.3946 -10.3946 -8.3082 -8.3082 -8.2669 -8.2669 -7.8813 -7.8813 -7.7749 -7.7749 -7.4687 -7.4687 -7.3735 -7.3735 -6.7079 -6.7079 -6.6084 -6.6084 -5.7573 -5.7573 -5.5981 -5.5981 -5.1372 -5.1372 -5.1305 -5.1305 1.7021 1.7021 1.7343 1.7343 2.3055 2.3055 2.3866 2.3866 2.6700 2.6700 2.8668 2.8668 k = 0.3625 0.3406-0.1741 ( 4944 PWs) bands (ev): -27.0931 -27.0931 -27.0870 -27.0870 -26.7580 -26.7580 -26.7448 -26.7448 -11.0053 -11.0053 -10.9431 -10.9431 -10.4308 -10.4308 -10.3876 -10.3876 -8.3126 -8.3126 -8.2678 -8.2678 -7.8829 -7.8829 -7.7669 -7.7669 -7.4692 -7.4692 -7.3661 -7.3661 -6.7146 -6.7146 -6.6051 -6.6051 -5.7732 -5.7732 -5.5985 -5.5985 -5.1429 -5.1429 -5.1350 -5.1350 1.7042 1.7042 1.7389 1.7389 2.2848 2.2848 2.3737 2.3737 2.6472 2.6472 2.8608 2.8608 k = 0.3500 0.3406-0.1741 ( 4944 PWs) bands (ev): -27.0937 -27.0937 -27.0871 -27.0871 -26.7588 -26.7588 -26.7445 -26.7445 -11.0017 -11.0017 -10.9339 -10.9339 -10.4273 -10.4273 -10.3803 -10.3803 -8.3170 -8.3170 -8.2689 -8.2689 -7.8841 -7.8841 -7.7587 -7.7587 -7.4692 -7.4692 -7.3587 -7.3587 -6.7214 -6.7214 -6.6019 -6.6019 -5.7896 -5.7896 -5.5996 -5.5996 -5.1490 -5.1490 -5.1399 -5.1399 1.7066 1.7066 1.7436 1.7436 2.2634 2.2634 2.3599 2.3599 2.6238 2.6238 2.8535 2.8535 k = 0.3375 0.3406-0.1741 ( 4938 PWs) bands (ev): -27.0943 -27.0943 -27.0873 -27.0873 -26.7596 -26.7596 -26.7443 -26.7443 -10.9977 -10.9977 -10.9243 -10.9243 -10.4236 -10.4236 -10.3727 -10.3727 -8.3214 -8.3214 -8.2703 -8.2703 -7.8849 -7.8849 -7.7505 -7.7505 -7.4686 -7.4686 -7.3511 -7.3511 -6.7284 -6.7284 -6.5989 -6.5989 -5.8066 -5.8066 -5.6015 -5.6015 -5.1556 -5.1556 -5.1452 -5.1452 1.7092 1.7092 1.7483 1.7483 2.2413 2.2413 2.3452 2.3452 2.5998 2.5998 2.8450 2.8450 k = 0.3250 0.3406-0.1741 ( 4938 PWs) bands (ev): -27.0949 -27.0949 -27.0874 -27.0874 -26.7605 -26.7605 -26.7441 -26.7441 -10.9933 -10.9933 -10.9144 -10.9144 -10.4195 -10.4195 -10.3647 -10.3647 -8.3258 -8.3258 -8.2719 -8.2719 -7.8854 -7.8854 -7.7423 -7.7423 -7.4674 -7.4674 -7.3436 -7.3436 -6.7356 -6.7356 -6.5960 -6.5960 -5.8240 -5.8240 -5.6040 -5.6040 -5.1626 -5.1626 -5.1507 -5.1507 1.7119 1.7119 1.7529 1.7529 2.2187 2.2187 2.3299 2.3299 2.5754 2.5754 2.8355 2.8355 k = 0.3125 0.3406-0.1741 ( 4932 PWs) bands (ev): -27.0956 -27.0956 -27.0876 -27.0876 -26.7613 -26.7613 -26.7439 -26.7439 -10.9886 -10.9886 -10.9043 -10.9043 -10.4152 -10.4152 -10.3566 -10.3566 -8.3301 -8.3301 -8.2736 -8.2736 -7.8855 -7.8855 -7.7340 -7.7340 -7.4657 -7.4657 -7.3360 -7.3360 -6.7429 -6.7429 -6.5932 -6.5932 -5.8418 -5.8418 -5.6071 -5.6071 -5.1700 -5.1700 -5.1565 -5.1565 1.7146 1.7146 1.7573 1.7573 2.1959 2.1959 2.3140 2.3140 2.5507 2.5507 2.8250 2.8250 k = 0.3000 0.3406-0.1741 ( 4934 PWs) bands (ev): -27.0962 -27.0962 -27.0878 -27.0878 -26.7622 -26.7622 -26.7437 -26.7437 -10.9836 -10.9836 -10.8938 -10.8938 -10.4107 -10.4107 -10.3482 -10.3482 -8.3344 -8.3344 -8.2755 -8.2755 -7.8853 -7.8853 -7.7257 -7.7257 -7.4635 -7.4635 -7.3284 -7.3284 -6.7504 -6.7504 -6.5906 -6.5906 -5.8600 -5.8600 -5.6109 -5.6109 -5.1777 -5.1777 -5.1625 -5.1625 1.7173 1.7173 1.7614 1.7614 2.1730 2.1730 2.2978 2.2978 2.5259 2.5259 2.8138 2.8138 k = 0.2875 0.3406-0.1741 ( 4926 PWs) bands (ev): -27.0969 -27.0969 -27.0880 -27.0880 -26.7630 -26.7630 -26.7436 -26.7436 -10.9784 -10.9784 -10.8832 -10.8832 -10.4060 -10.4060 -10.3397 -10.3397 -8.3386 -8.3386 -8.2774 -8.2774 -7.8848 -7.8848 -7.7174 -7.7174 -7.4607 -7.4607 -7.3208 -7.3208 -6.7581 -6.7581 -6.5881 -6.5881 -5.8785 -5.8785 -5.6151 -5.6151 -5.1857 -5.1857 -5.1688 -5.1688 1.7199 1.7199 1.7653 1.7653 2.1503 2.1503 2.2814 2.2814 2.5011 2.5011 2.8020 2.8020 k = 0.2750 0.3406-0.1741 ( 4922 PWs) bands (ev): -27.0975 -27.0975 -27.0882 -27.0882 -26.7639 -26.7639 -26.7435 -26.7435 -10.9730 -10.9730 -10.8725 -10.8725 -10.4011 -10.4011 -10.3311 -10.3311 -8.3426 -8.3426 -8.2795 -8.2795 -7.8839 -7.8839 -7.7091 -7.7091 -7.4575 -7.4575 -7.3133 -7.3133 -6.7658 -6.7658 -6.5857 -6.5857 -5.8972 -5.8972 -5.6199 -5.6199 -5.1941 -5.1941 -5.1752 -5.1752 1.7224 1.7224 1.7687 1.7687 2.1279 2.1279 2.2650 2.2650 2.4765 2.4765 2.7896 2.7896 k = 0.2625 0.3406-0.1741 ( 4922 PWs) bands (ev): -27.0982 -27.0982 -27.0884 -27.0884 -26.7647 -26.7647 -26.7434 -26.7434 -10.9675 -10.9675 -10.8617 -10.8617 -10.3961 -10.3961 -10.3225 -10.3225 -8.3465 -8.3465 -8.2817 -8.2817 -7.8828 -7.8828 -7.7009 -7.7009 -7.4537 -7.4537 -7.3058 -7.3058 -6.7737 -6.7737 -6.5835 -6.5835 -5.9161 -5.9161 -5.6252 -5.6252 -5.2026 -5.2026 -5.1818 -5.1818 1.7245 1.7245 1.7716 1.7716 2.1059 2.1059 2.2485 2.2485 2.4522 2.4522 2.7768 2.7768 k = 0.2500 0.3406-0.1741 ( 4924 PWs) bands (ev): -27.0988 -27.0988 -27.0887 -27.0887 -26.7655 -26.7655 -26.7433 -26.7433 -10.9618 -10.9618 -10.8509 -10.8509 -10.3910 -10.3910 -10.3138 -10.3138 -8.3503 -8.3503 -8.2839 -8.2839 -7.8814 -7.8814 -7.6928 -7.6928 -7.4495 -7.4495 -7.2984 -7.2984 -6.7817 -6.7817 -6.5814 -6.5814 -5.9350 -5.9350 -5.6308 -5.6308 -5.2112 -5.2112 -5.1885 -5.1885 1.7264 1.7264 1.7741 1.7741 2.0847 2.0847 2.2323 2.2323 2.4283 2.4283 2.7637 2.7637 k = 0.2375 0.3406-0.1741 ( 4922 PWs) bands (ev): -27.0995 -27.0995 -27.0889 -27.0889 -26.7663 -26.7663 -26.7432 -26.7432 -10.9561 -10.9561 -10.8401 -10.8401 -10.3859 -10.3859 -10.3051 -10.3051 -8.3539 -8.3539 -8.2862 -8.2862 -7.8797 -7.8797 -7.6848 -7.6848 -7.4448 -7.4448 -7.2912 -7.2912 -6.7898 -6.7898 -6.5794 -6.5794 -5.9539 -5.9539 -5.6368 -5.6368 -5.2200 -5.2200 -5.1953 -5.1953 1.7277 1.7277 1.7759 1.7759 2.0644 2.0644 2.2163 2.2163 2.4052 2.4052 2.7505 2.7505 k = 0.2250 0.3406-0.1741 ( 4920 PWs) bands (ev): -27.1001 -27.1001 -27.0892 -27.0892 -26.7671 -26.7671 -26.7432 -26.7432 -10.9503 -10.9503 -10.8294 -10.8294 -10.3808 -10.3808 -10.2965 -10.2965 -8.3573 -8.3573 -8.2885 -8.2885 -7.8778 -7.8778 -7.6769 -7.6769 -7.4398 -7.4398 -7.2841 -7.2841 -6.7980 -6.7980 -6.5775 -6.5775 -5.9727 -5.9727 -5.6431 -5.6431 -5.2289 -5.2289 -5.2022 -5.2022 1.7285 1.7285 1.7771 1.7771 2.0452 2.0452 2.2007 2.2007 2.3829 2.3829 2.7373 2.7373 k = 0.2125 0.3406-0.1741 ( 4910 PWs) bands (ev): -27.1007 -27.1007 -27.0894 -27.0894 -26.7678 -26.7678 -26.7432 -26.7432 -10.9446 -10.9446 -10.8188 -10.8188 -10.3758 -10.3758 -10.2881 -10.2881 -8.3605 -8.3605 -8.2907 -8.2907 -7.8756 -7.8756 -7.6691 -7.6691 -7.4344 -7.4344 -7.2772 -7.2772 -6.8062 -6.8062 -6.5757 -6.5757 -5.9914 -5.9914 -5.6496 -5.6496 -5.2377 -5.2377 -5.2090 -5.2090 1.7287 1.7287 1.7776 1.7776 2.0273 2.0273 2.1856 2.1856 2.3616 2.3616 2.7241 2.7242 k = 0.2000 0.3406-0.1741 ( 4906 PWs) bands (ev): -27.1013 -27.1013 -27.0897 -27.0897 -26.7685 -26.7685 -26.7431 -26.7431 -10.9389 -10.9389 -10.8085 -10.8085 -10.3708 -10.3708 -10.2798 -10.2798 -8.3635 -8.3635 -8.2930 -8.2930 -7.8733 -7.8733 -7.6615 -7.6615 -7.4287 -7.4287 -7.2705 -7.2705 -6.8145 -6.8145 -6.5741 -6.5741 -6.0097 -6.0097 -5.6563 -5.6563 -5.2465 -5.2465 -5.2157 -5.2157 1.7281 1.7281 1.7775 1.7775 2.0109 2.0109 2.1709 2.1709 2.3415 2.3415 2.7112 2.7112 k = 0.1875 0.3406-0.1741 ( 4906 PWs) bands (ev): -27.1019 -27.1019 -27.0900 -27.0900 -26.7692 -26.7692 -26.7431 -26.7431 -10.9334 -10.9334 -10.7985 -10.7985 -10.3659 -10.3659 -10.2718 -10.2718 -8.3663 -8.3663 -8.2952 -8.2952 -7.8708 -7.8708 -7.6540 -7.6540 -7.4227 -7.4227 -7.2640 -7.2640 -6.8227 -6.8227 -6.5725 -6.5725 -6.0277 -6.0277 -5.6630 -5.6630 -5.2552 -5.2552 -5.2224 -5.2224 1.7267 1.7267 1.7766 1.7766 1.9960 1.9960 2.1567 2.1567 2.3227 2.3227 2.6985 2.6985 k = 0.1750 0.3406-0.1741 ( 4906 PWs) bands (ev): -27.1025 -27.1025 -27.0902 -27.0902 -26.7699 -26.7699 -26.7431 -26.7431 -10.9280 -10.9280 -10.7887 -10.7887 -10.3612 -10.3612 -10.2640 -10.2640 -8.3689 -8.3689 -8.2974 -8.2974 -7.8681 -7.8681 -7.6468 -7.6468 -7.4166 -7.4166 -7.2577 -7.2577 -6.8309 -6.8309 -6.5710 -6.5710 -6.0452 -6.0452 -5.6698 -5.6698 -5.2637 -5.2637 -5.2289 -5.2289 1.7245 1.7245 1.7751 1.7751 1.9827 1.9827 2.1429 2.1429 2.3053 2.3053 2.6862 2.6862 k = 0.1625 0.3406-0.1741 ( 4896 PWs) bands (ev): -27.1030 -27.1030 -27.0905 -27.0905 -26.7705 -26.7705 -26.7431 -26.7431 -10.9228 -10.9228 -10.7794 -10.7794 -10.3566 -10.3566 -10.2565 -10.2565 -8.3713 -8.3713 -8.2995 -8.2995 -7.8654 -7.8654 -7.6399 -7.6399 -7.4103 -7.4103 -7.2518 -7.2518 -6.8390 -6.8390 -6.5696 -6.5696 -6.0621 -6.0621 -5.6765 -5.6765 -5.2719 -5.2719 -5.2353 -5.2353 1.7214 1.7214 1.7731 1.7731 1.9712 1.9712 2.1297 2.1297 2.2896 2.2896 2.6744 2.6744 k = 0.1500 0.3406-0.1741 ( 4908 PWs) bands (ev): -27.1035 -27.1035 -27.0907 -27.0907 -26.7711 -26.7711 -26.7432 -26.7432 -10.9178 -10.9178 -10.7705 -10.7705 -10.3522 -10.3522 -10.2494 -10.2494 -8.3735 -8.3735 -8.3015 -8.3015 -7.8627 -7.8627 -7.6332 -7.6332 -7.4041 -7.4041 -7.2462 -7.2462 -6.8469 -6.8469 -6.5683 -6.5683 -6.0783 -6.0783 -5.6831 -5.6831 -5.2799 -5.2799 -5.2414 -5.2414 1.7176 1.7176 1.7705 1.7705 1.9613 1.9613 2.1170 2.1170 2.2754 2.2754 2.6632 2.6632 k = 0.1375 0.3406-0.1741 ( 4908 PWs) bands (ev): -27.1040 -27.1040 -27.0909 -27.0909 -26.7717 -26.7717 -26.7432 -26.7432 -10.9130 -10.9130 -10.7621 -10.7621 -10.3481 -10.3481 -10.2427 -10.2427 -8.3755 -8.3755 -8.3034 -8.3034 -7.8599 -7.8599 -7.6268 -7.6268 -7.3978 -7.3978 -7.2408 -7.2408 -6.8546 -6.8546 -6.5671 -6.5671 -6.0938 -6.0938 -5.6896 -5.6896 -5.2874 -5.2874 -5.2472 -5.2472 1.7131 1.7131 1.7675 1.7675 1.9530 1.9530 2.1049 2.1049 2.2629 2.2629 2.6525 2.6526 k = 0.1250 0.3406-0.1741 ( 4904 PWs) bands (ev): -27.1044 -27.1044 -27.0911 -27.0911 -26.7722 -26.7722 -26.7432 -26.7432 -10.9086 -10.9086 -10.7542 -10.7542 -10.3442 -10.3442 -10.2364 -10.2364 -8.3773 -8.3773 -8.3052 -8.3052 -7.8572 -7.8572 -7.6208 -7.6208 -7.3917 -7.3917 -7.2359 -7.2359 -6.8620 -6.8620 -6.5660 -6.5660 -6.1083 -6.1083 -5.6957 -5.6957 -5.2946 -5.2946 -5.2527 -5.2527 1.7081 1.7081 1.7642 1.7642 1.9462 1.9462 2.0934 2.0934 2.2520 2.2520 2.6426 2.6426 k = 0.1125 0.3406-0.1741 ( 4902 PWs) bands (ev): -27.1048 -27.1048 -27.0913 -27.0913 -26.7727 -26.7727 -26.7432 -26.7432 -10.9045 -10.9045 -10.7470 -10.7470 -10.3407 -10.3407 -10.2306 -10.2306 -8.3789 -8.3789 -8.3068 -8.3068 -7.8545 -7.8545 -7.6152 -7.6152 -7.3857 -7.3857 -7.2313 -7.2313 -6.8691 -6.8691 -6.5649 -6.5649 -6.1218 -6.1218 -5.7015 -5.7015 -5.3012 -5.3012 -5.2579 -5.2579 1.7029 1.7029 1.7608 1.7608 1.9407 1.9407 2.0826 2.0826 2.2427 2.2427 2.6335 2.6335 k = 0.1000 0.3406-0.1741 ( 4898 PWs) bands (ev): -27.1052 -27.1052 -27.0915 -27.0915 -26.7731 -26.7731 -26.7433 -26.7433 -10.9008 -10.9008 -10.7403 -10.7403 -10.3374 -10.3374 -10.2253 -10.2253 -8.3803 -8.3803 -8.3083 -8.3083 -7.8520 -7.8520 -7.6101 -7.6101 -7.3801 -7.3801 -7.2272 -7.2272 -6.8757 -6.8757 -6.5640 -6.5640 -6.1343 -6.1343 -5.7069 -5.7069 -5.3073 -5.3073 -5.2626 -5.2626 1.6976 1.6976 1.7573 1.7573 1.9364 1.9364 2.0725 2.0725 2.2348 2.2348 2.6251 2.6251 k = 0.0875 0.3406-0.1741 ( 4900 PWs) bands (ev): -27.1055 -27.1055 -27.0917 -27.0917 -26.7735 -26.7735 -26.7433 -26.7433 -10.8974 -10.8974 -10.7344 -10.7344 -10.3345 -10.3345 -10.2206 -10.2206 -8.3815 -8.3815 -8.3097 -8.3097 -7.8496 -7.8496 -7.6054 -7.6054 -7.3748 -7.3748 -7.2235 -7.2235 -6.8819 -6.8819 -6.5631 -6.5631 -6.1455 -6.1455 -5.7119 -5.7119 -5.3128 -5.3128 -5.2669 -5.2669 1.6923 1.6923 1.7539 1.7539 1.9330 1.9330 2.0633 2.0633 2.2283 2.2283 2.6177 2.6177 k = 0.0750 0.3406-0.1741 ( 4904 PWs) bands (ev): -27.1058 -27.1058 -27.0918 -27.0918 -26.7738 -26.7738 -26.7433 -26.7433 -10.8944 -10.8944 -10.7291 -10.7291 -10.3319 -10.3319 -10.2164 -10.2164 -8.3826 -8.3826 -8.3109 -8.3109 -7.8474 -7.8474 -7.6013 -7.6013 -7.3700 -7.3700 -7.2202 -7.2202 -6.8874 -6.8874 -6.5624 -6.5624 -6.1554 -6.1554 -5.7163 -5.7163 -5.3177 -5.3177 -5.2706 -5.2706 1.6874 1.6874 1.7506 1.7506 1.9304 1.9304 2.0551 2.0551 2.2229 2.2229 2.6111 2.6111 k = 0.0625 0.3406-0.1741 ( 4906 PWs) bands (ev): -27.1060 -27.1060 -27.0920 -27.0920 -26.7741 -26.7741 -26.7433 -26.7433 -10.8919 -10.8919 -10.7247 -10.7247 -10.3297 -10.3297 -10.2128 -10.2128 -8.3835 -8.3835 -8.3119 -8.3119 -7.8455 -7.8455 -7.5977 -7.5977 -7.3657 -7.3657 -7.2174 -7.2174 -6.8923 -6.8923 -6.5617 -6.5617 -6.1640 -6.1640 -5.7201 -5.7201 -5.3219 -5.3219 -5.2739 -5.2739 1.6830 1.6830 1.7477 1.7477 1.9285 1.9285 2.0480 2.0480 2.2187 2.2187 2.6055 2.6055 k = 0.0500 0.3406-0.1741 ( 4906 PWs) bands (ev): -27.1062 -27.1062 -27.0921 -27.0921 -26.7743 -26.7743 -26.7433 -26.7433 -10.8897 -10.8897 -10.7209 -10.7209 -10.3279 -10.3279 -10.2099 -10.2099 -8.3842 -8.3842 -8.3127 -8.3127 -7.8439 -7.8439 -7.5947 -7.5947 -7.3621 -7.3621 -7.2151 -7.2151 -6.8964 -6.8964 -6.5612 -6.5612 -6.1711 -6.1711 -5.7233 -5.7233 -5.3254 -5.3254 -5.2766 -5.2766 1.6792 1.6792 1.7452 1.7452 1.9271 1.9271 2.0420 2.0420 2.2154 2.2154 2.6008 2.6008 k = 0.0375 0.3406-0.1741 ( 4904 PWs) bands (ev): -27.1064 -27.1064 -27.0922 -27.0922 -26.7745 -26.7745 -26.7434 -26.7434 -10.8881 -10.8881 -10.7180 -10.7180 -10.3265 -10.3265 -10.2076 -10.2076 -8.3848 -8.3848 -8.3134 -8.3134 -7.8427 -7.8427 -7.5924 -7.5924 -7.3592 -7.3592 -7.2133 -7.2133 -6.8996 -6.8996 -6.5608 -6.5608 -6.1768 -6.1768 -5.7259 -5.7259 -5.3282 -5.3282 -5.2787 -5.2787 1.6761 1.6761 1.7432 1.7432 1.9261 1.9261 2.0372 2.0372 2.2129 2.2129 2.5972 2.5972 k = 0.0250 0.3406-0.1741 ( 4906 PWs) bands (ev): -27.1065 -27.1065 -27.0922 -27.0922 -26.7746 -26.7746 -26.7434 -26.7434 -10.8869 -10.8869 -10.7159 -10.7159 -10.3254 -10.3254 -10.2059 -10.2059 -8.3852 -8.3852 -8.3139 -8.3139 -7.8417 -7.8417 -7.5907 -7.5907 -7.3571 -7.3571 -7.2120 -7.2120 -6.9020 -6.9020 -6.5605 -6.5605 -6.1808 -6.1808 -5.7277 -5.7277 -5.3302 -5.3302 -5.2803 -5.2803 1.6738 1.6738 1.7417 1.7417 1.9255 1.9255 2.0338 2.0338 2.2112 2.2112 2.5946 2.5946 k = 0.0125 0.3406-0.1741 ( 4908 PWs) bands (ev): -27.1066 -27.1066 -27.0923 -27.0923 -26.7747 -26.7747 -26.7434 -26.7434 -10.8862 -10.8862 -10.7147 -10.7147 -10.3248 -10.3248 -10.2049 -10.2049 -8.3854 -8.3854 -8.3142 -8.3142 -7.8412 -7.8412 -7.5897 -7.5897 -7.3558 -7.3558 -7.2113 -7.2113 -6.9035 -6.9035 -6.5603 -6.5603 -6.1833 -6.1833 -5.7288 -5.7288 -5.3313 -5.3313 -5.2812 -5.2812 1.6724 1.6724 1.7407 1.7407 1.9251 1.9251 2.0317 2.0317 2.2102 2.2102 2.5931 2.5931 k = 0.0000 0.3406-0.1741 ( 4908 PWs) bands (ev): -27.1066 -27.1066 -27.0923 -27.0923 -26.7747 -26.7747 -26.7434 -26.7434 -10.8859 -10.8859 -10.7142 -10.7142 -10.3246 -10.3246 -10.2045 -10.2045 -8.3855 -8.3855 -8.3142 -8.3142 -7.8410 -7.8410 -7.5893 -7.5893 -7.3554 -7.3554 -7.2110 -7.2110 -6.9040 -6.9040 -6.5602 -6.5602 -6.1841 -6.1841 -5.7292 -5.7292 -5.3317 -5.3317 -5.2815 -5.2815 1.6719 1.6719 1.7404 1.7404 1.9250 1.9250 2.0310 2.0310 2.2099 2.2099 2.5925 2.5926 k = 0.0000 0.3406-0.1741 ( 4908 PWs) bands (ev): -27.1066 -27.1066 -27.0923 -27.0923 -26.7747 -26.7747 -26.7434 -26.7434 -10.8859 -10.8859 -10.7142 -10.7142 -10.3246 -10.3246 -10.2045 -10.2045 -8.3855 -8.3855 -8.3142 -8.3142 -7.8410 -7.8410 -7.5893 -7.5893 -7.3554 -7.3554 -7.2110 -7.2110 -6.9040 -6.9040 -6.5602 -6.5602 -6.1841 -6.1841 -5.7292 -5.7292 -5.3317 -5.3317 -5.2815 -5.2815 1.6719 1.6719 1.7404 1.7404 1.9250 1.9250 2.0310 2.0310 2.2099 2.2099 2.5925 2.5926 k = 0.0000 0.3459-0.1635 ( 4903 PWs) bands (ev): -27.1066 -27.1066 -27.0923 -27.0923 -26.7747 -26.7747 -26.7434 -26.7434 -10.8858 -10.8858 -10.7145 -10.7145 -10.3245 -10.3245 -10.2046 -10.2046 -8.3855 -8.3855 -8.3145 -8.3145 -7.8408 -7.8408 -7.5897 -7.5897 -7.3553 -7.3553 -7.2113 -7.2113 -6.9035 -6.9035 -6.5602 -6.5602 -6.1835 -6.1835 -5.7297 -5.7297 -5.3317 -5.3317 -5.2815 -5.2815 1.6723 1.6723 1.7407 1.7407 1.9250 1.9250 2.0304 2.0304 2.2100 2.2100 2.5923 2.5923 k = 0.0000 0.3513-0.1529 ( 4911 PWs) bands (ev): -27.1065 -27.1065 -27.0924 -27.0924 -26.7747 -26.7747 -26.7434 -26.7434 -10.8852 -10.8852 -10.7151 -10.7151 -10.3242 -10.3242 -10.2048 -10.2048 -8.3856 -8.3856 -8.3151 -8.3151 -7.8404 -7.8404 -7.5907 -7.5907 -7.3551 -7.3551 -7.2120 -7.2120 -6.9022 -6.9022 -6.5601 -6.5601 -6.1816 -6.1816 -5.7311 -5.7311 -5.3314 -5.3314 -5.2815 -5.2815 1.6734 1.6734 1.7416 1.7416 1.9248 1.9248 2.0286 2.0286 2.2102 2.2102 2.5914 2.5914 k = 0.0000 0.3567-0.1424 ( 4913 PWs) bands (ev): -27.1064 -27.1064 -27.0926 -27.0926 -26.7745 -26.7745 -26.7434 -26.7434 -10.8844 -10.8844 -10.7161 -10.7161 -10.3236 -10.3236 -10.2050 -10.2050 -8.3858 -8.3858 -8.3163 -8.3163 -7.8397 -7.8397 -7.5925 -7.5925 -7.3547 -7.3547 -7.2133 -7.2133 -6.8999 -6.8999 -6.5600 -6.5600 -6.1785 -6.1785 -5.7336 -5.7336 -5.3310 -5.3310 -5.2815 -5.2815 1.6751 1.6751 1.7430 1.7430 1.9246 1.9246 2.0256 2.0256 2.2105 2.2105 2.5901 2.5901 k = 0.0000 0.3621-0.1318 ( 4904 PWs) bands (ev): -27.1063 -27.1063 -27.0929 -27.0929 -26.7744 -26.7744 -26.7435 -26.7435 -10.8832 -10.8832 -10.7176 -10.7176 -10.3228 -10.3228 -10.2054 -10.2054 -8.3860 -8.3860 -8.3178 -8.3178 -7.8388 -7.8388 -7.5949 -7.5949 -7.3542 -7.3542 -7.2150 -7.2150 -6.8968 -6.8968 -6.5598 -6.5598 -6.1742 -6.1742 -5.7369 -5.7369 -5.3304 -5.3304 -5.2814 -5.2814 1.6775 1.6775 1.7450 1.7450 1.9243 1.9243 2.0214 2.0214 2.2110 2.2110 2.5882 2.5882 k = 0.0000 0.3675-0.1213 ( 4906 PWs) bands (ev): -27.1061 -27.1061 -27.0932 -27.0932 -26.7741 -26.7741 -26.7435 -26.7435 -10.8816 -10.8816 -10.7195 -10.7195 -10.3218 -10.3218 -10.2058 -10.2058 -8.3863 -8.3863 -8.3198 -8.3198 -7.8375 -7.8375 -7.5980 -7.5980 -7.3536 -7.3536 -7.2172 -7.2172 -6.8928 -6.8928 -6.5595 -6.5595 -6.1687 -6.1687 -5.7413 -5.7413 -5.3297 -5.3297 -5.2814 -5.2814 1.6806 1.6806 1.7476 1.7476 1.9239 1.9239 2.0161 2.0161 2.2117 2.2117 2.5858 2.5858 k = 0.0000 0.3729-0.1107 ( 4908 PWs) bands (ev): -27.1059 -27.1059 -27.0936 -27.0936 -26.7739 -26.7739 -26.7436 -26.7436 -10.8797 -10.8797 -10.7217 -10.7217 -10.3206 -10.3206 -10.2064 -10.2064 -8.3866 -8.3866 -8.3222 -8.3222 -7.8360 -7.8360 -7.6017 -7.6017 -7.3528 -7.3528 -7.2198 -7.2198 -6.8881 -6.8881 -6.5593 -6.5593 -6.1621 -6.1621 -5.7465 -5.7465 -5.3288 -5.3288 -5.2813 -5.2813 1.6844 1.6844 1.7507 1.7507 1.9234 1.9234 2.0097 2.0097 2.2126 2.2126 2.5828 2.5828 k = 0.0000 0.3783-0.1002 ( 4912 PWs) bands (ev): -27.1057 -27.1057 -27.0941 -27.0941 -26.7735 -26.7735 -26.7437 -26.7437 -10.8775 -10.8775 -10.7244 -10.7244 -10.3192 -10.3192 -10.2071 -10.2071 -8.3870 -8.3870 -8.3250 -8.3250 -7.8342 -7.8342 -7.6059 -7.6059 -7.3518 -7.3518 -7.2228 -7.2228 -6.8826 -6.8826 -6.5590 -6.5590 -6.1545 -6.1545 -5.7527 -5.7527 -5.3278 -5.3278 -5.2813 -5.2813 1.6887 1.6887 1.7544 1.7544 1.9227 1.9227 2.0023 2.0023 2.2137 2.2137 2.5793 2.5793 k = 0.0000 0.3837-0.0896 ( 4910 PWs) bands (ev): -27.1054 -27.1054 -27.0946 -27.0946 -26.7732 -26.7732 -26.7437 -26.7437 -10.8750 -10.8750 -10.7274 -10.7274 -10.3175 -10.3175 -10.2079 -10.2079 -8.3874 -8.3874 -8.3282 -8.3282 -7.8320 -7.8320 -7.6107 -7.6107 -7.3507 -7.3507 -7.2261 -7.2261 -6.8764 -6.8764 -6.5587 -6.5587 -6.1458 -6.1458 -5.7598 -5.7598 -5.3267 -5.3267 -5.2813 -5.2813 1.6935 1.6935 1.7586 1.7586 1.9219 1.9219 1.9939 1.9939 2.2149 2.2149 2.5753 2.5753 k = 0.0000 0.3891-0.0791 ( 4914 PWs) bands (ev): -27.1051 -27.1051 -27.0953 -27.0953 -26.7728 -26.7728 -26.7438 -26.7438 -10.8722 -10.8722 -10.7309 -10.7309 -10.3157 -10.3157 -10.2088 -10.2088 -8.3879 -8.3879 -8.3317 -8.3317 -7.8296 -7.8296 -7.6159 -7.6159 -7.3494 -7.3494 -7.2296 -7.2296 -6.8696 -6.8696 -6.5585 -6.5585 -6.1362 -6.1362 -5.7677 -5.7677 -5.3254 -5.3254 -5.2814 -5.2814 1.6989 1.6989 1.7634 1.7634 1.9208 1.9208 1.9847 1.9847 2.2165 2.2165 2.5708 2.5708 k = 0.0000 0.3945-0.0685 ( 4916 PWs) bands (ev): -27.1047 -27.1047 -27.0959 -27.0959 -26.7723 -26.7723 -26.7439 -26.7439 -10.8691 -10.8691 -10.7346 -10.7346 -10.3137 -10.3137 -10.2098 -10.2098 -8.3884 -8.3884 -8.3356 -8.3356 -7.8268 -7.8268 -7.6215 -7.6215 -7.3479 -7.3479 -7.2334 -7.2334 -6.8622 -6.8622 -6.5582 -6.5582 -6.1258 -6.1258 -5.7765 -5.7765 -5.3241 -5.3241 -5.2815 -5.2815 1.7047 1.7047 1.7687 1.7687 1.9194 1.9194 1.9747 1.9747 2.2182 2.2182 2.5658 2.5658 k = 0.0000 0.3999-0.0580 ( 4913 PWs) bands (ev): -27.1043 -27.1043 -27.0967 -27.0967 -26.7718 -26.7718 -26.7440 -26.7440 -10.8657 -10.8657 -10.7387 -10.7387 -10.3115 -10.3115 -10.2109 -10.2109 -8.3889 -8.3889 -8.3399 -8.3399 -7.8238 -7.8238 -7.6275 -7.6275 -7.3463 -7.3463 -7.2373 -7.2373 -6.8543 -6.8543 -6.5581 -6.5581 -6.1146 -6.1146 -5.7861 -5.7861 -5.3226 -5.3226 -5.2817 -5.2817 1.7109 1.7109 1.7746 1.7746 1.9175 1.9175 1.9644 1.9644 2.2203 2.2203 2.5604 2.5604 k = 0.0000 0.4053-0.0474 ( 4910 PWs) bands (ev): -27.1039 -27.1039 -27.0975 -27.0975 -26.7713 -26.7713 -26.7441 -26.7441 -10.8620 -10.8620 -10.7431 -10.7431 -10.3091 -10.3091 -10.2121 -10.2121 -8.3895 -8.3895 -8.3445 -8.3445 -7.8203 -7.8203 -7.6338 -7.6338 -7.3445 -7.3445 -7.2414 -7.2414 -6.8459 -6.8459 -6.5580 -6.5580 -6.1027 -6.1027 -5.7964 -5.7964 -5.3211 -5.3211 -5.2819 -5.2819 1.7174 1.7174 1.7810 1.7810 1.9147 1.9147 1.9539 1.9539 2.2228 2.2228 2.5545 2.5545 k = 0.0000 0.4107-0.0369 ( 4913 PWs) bands (ev): -27.1035 -27.1035 -27.0983 -27.0983 -26.7707 -26.7707 -26.7442 -26.7442 -10.8582 -10.8582 -10.7478 -10.7478 -10.3066 -10.3066 -10.2134 -10.2134 -8.3901 -8.3901 -8.3493 -8.3493 -7.8166 -7.8166 -7.6404 -7.6404 -7.3425 -7.3425 -7.2455 -7.2455 -6.8371 -6.8371 -6.5579 -6.5579 -6.0902 -6.0902 -5.8076 -5.8076 -5.3195 -5.3195 -5.2823 -5.2823 1.7241 1.7241 1.7880 1.7880 1.9103 1.9103 1.9441 1.9441 2.2255 2.2255 2.5481 2.5481 k = 0.0000 0.4161-0.0263 ( 4912 PWs) bands (ev): -27.1030 -27.1030 -27.0992 -27.0992 -26.7701 -26.7701 -26.7444 -26.7444 -10.8541 -10.8541 -10.7528 -10.7528 -10.3039 -10.3039 -10.2148 -10.2148 -8.3907 -8.3907 -8.3545 -8.3545 -7.8125 -7.8125 -7.6471 -7.6471 -7.3403 -7.3403 -7.2497 -7.2497 -6.8279 -6.8279 -6.5581 -6.5581 -6.0771 -6.0771 -5.8194 -5.8194 -5.3179 -5.3179 -5.2827 -5.2827 1.7308 1.7308 1.7956 1.7956 1.9036 1.9036 1.9360 1.9360 2.2287 2.2287 2.5413 2.5413 k = 0.0000 0.4215-0.0158 ( 4910 PWs) bands (ev): -27.1025 -27.1025 -27.1002 -27.1002 -26.7694 -26.7694 -26.7445 -26.7445 -10.8497 -10.8497 -10.7581 -10.7581 -10.3011 -10.3011 -10.2164 -10.2164 -8.3912 -8.3912 -8.3599 -8.3599 -7.8080 -7.8080 -7.6541 -7.6541 -7.3379 -7.3379 -7.2539 -7.2539 -6.8184 -6.8184 -6.5583 -6.5583 -6.0636 -6.0636 -5.8319 -5.8319 -5.3162 -5.3162 -5.2833 -5.2833 1.7376 1.7376 1.8038 1.8038 1.8939 1.8939 1.9301 1.9301 2.2322 2.2322 2.5341 2.5341 k = 0.5000 0.2597 0.3323 ( 4942 PWs) bands (ev): -27.0899 -27.0899 -27.0898 -27.0898 -26.7478 -26.7478 -26.7477 -26.7477 -11.0196 -11.0196 -11.0195 -11.0195 -10.4346 -10.4346 -10.4343 -10.4343 -8.2908 -8.2908 -8.2891 -8.2891 -7.8404 -7.8404 -7.8395 -7.8395 -7.4267 -7.4267 -7.4251 -7.4251 -6.6113 -6.6113 -6.6098 -6.6098 -5.6751 -5.6751 -5.6748 -5.6748 -5.1047 -5.1047 -5.1037 -5.1037 1.6564 1.6564 1.6593 1.6593 2.4449 2.4449 2.4453 2.4453 2.8205 2.8205 2.8241 2.8241 k = 0.5000 0.2473 0.3323 ( 4936 PWs) bands (ev): -27.0905 -27.0905 -27.0904 -27.0904 -26.7472 -26.7472 -26.7471 -26.7471 -11.0218 -11.0218 -11.0218 -11.0218 -10.4324 -10.4324 -10.4322 -10.4322 -8.2977 -8.2977 -8.2959 -8.2959 -7.8398 -7.8398 -7.8390 -7.8390 -7.4252 -7.4252 -7.4235 -7.4235 -6.5990 -6.5990 -6.5976 -6.5976 -5.6805 -5.6805 -5.6802 -5.6802 -5.1051 -5.1051 -5.1042 -5.1042 1.6441 1.6441 1.6471 1.6471 2.4449 2.4449 2.4452 2.4452 2.8205 2.8205 2.8242 2.8242 k = 0.5000 0.2349 0.3323 ( 4936 PWs) bands (ev): -27.0911 -27.0911 -27.0910 -27.0910 -26.7465 -26.7465 -26.7464 -26.7464 -11.0243 -11.0243 -11.0242 -11.0242 -10.4300 -10.4300 -10.4298 -10.4298 -8.3052 -8.3052 -8.3033 -8.3033 -7.8395 -7.8395 -7.8388 -7.8388 -7.4236 -7.4236 -7.4218 -7.4218 -6.5853 -6.5853 -6.5840 -6.5840 -5.6864 -5.6864 -5.6861 -5.6861 -5.1057 -5.1057 -5.1047 -5.1047 1.6311 1.6311 1.6341 1.6341 2.4446 2.4446 2.4448 2.4448 2.8205 2.8205 2.8244 2.8244 k = 0.5000 0.2226 0.3323 ( 4932 PWs) bands (ev): -27.0917 -27.0917 -27.0916 -27.0916 -26.7458 -26.7458 -26.7457 -26.7457 -11.0268 -11.0268 -11.0267 -11.0267 -10.4275 -10.4275 -10.4273 -10.4273 -8.3132 -8.3132 -8.3112 -8.3112 -7.8394 -7.8394 -7.8388 -7.8388 -7.4218 -7.4218 -7.4199 -7.4199 -6.5705 -6.5705 -6.5693 -6.5693 -5.6929 -5.6929 -5.6925 -5.6925 -5.1063 -5.1063 -5.1053 -5.1053 1.6175 1.6175 1.6206 1.6206 2.4442 2.4442 2.4444 2.4444 2.8206 2.8206 2.8247 2.8247 k = 0.5000 0.2102 0.3323 ( 4928 PWs) bands (ev): -27.0924 -27.0924 -27.0923 -27.0923 -26.7450 -26.7450 -26.7449 -26.7449 -11.0294 -11.0294 -11.0293 -11.0293 -10.4249 -10.4249 -10.4246 -10.4246 -8.3216 -8.3216 -8.3195 -8.3195 -7.8395 -7.8395 -7.8390 -7.8390 -7.4199 -7.4199 -7.4179 -7.4179 -6.5546 -6.5546 -6.5534 -6.5534 -5.6998 -5.6998 -5.6994 -5.6994 -5.1069 -5.1069 -5.1060 -5.1060 1.6036 1.6036 1.6067 1.6067 2.4437 2.4437 2.4438 2.4438 2.8208 2.8208 2.8250 2.8250 k = 0.5000 0.1978 0.3323 ( 4930 PWs) bands (ev): -27.0931 -27.0931 -27.0930 -27.0930 -26.7442 -26.7442 -26.7441 -26.7441 -11.0321 -11.0321 -11.0320 -11.0320 -10.4221 -10.4221 -10.4218 -10.4218 -8.3302 -8.3302 -8.3280 -8.3280 -7.8398 -7.8398 -7.8393 -7.8393 -7.4179 -7.4179 -7.4158 -7.4158 -6.5378 -6.5378 -6.5367 -6.5367 -5.7071 -5.7071 -5.7068 -5.7068 -5.1076 -5.1076 -5.1067 -5.1067 1.5895 1.5895 1.5927 1.5927 2.4430 2.4430 2.4431 2.4431 2.8210 2.8210 2.8253 2.8253 k = 0.5000 0.1855 0.3323 ( 4924 PWs) bands (ev): -27.0939 -27.0939 -27.0938 -27.0938 -26.7434 -26.7434 -26.7433 -26.7433 -11.0348 -11.0348 -11.0347 -11.0347 -10.4193 -10.4193 -10.4190 -10.4190 -8.3389 -8.3389 -8.3367 -8.3367 -7.8402 -7.8402 -7.8398 -7.8398 -7.4157 -7.4157 -7.4136 -7.4136 -6.5204 -6.5204 -6.5194 -6.5194 -5.7149 -5.7149 -5.7146 -5.7146 -5.1084 -5.1084 -5.1075 -5.1075 1.5755 1.5755 1.5787 1.5787 2.4422 2.4422 2.4423 2.4423 2.8213 2.8213 2.8257 2.8257 k = 0.5000 0.1731 0.3323 ( 4922 PWs) bands (ev): -27.0946 -27.0946 -27.0945 -27.0945 -26.7426 -26.7426 -26.7425 -26.7425 -11.0375 -11.0375 -11.0374 -11.0374 -10.4165 -10.4165 -10.4162 -10.4162 -8.3477 -8.3477 -8.3454 -8.3454 -7.8408 -7.8408 -7.8405 -7.8405 -7.4135 -7.4135 -7.4114 -7.4114 -6.5024 -6.5024 -6.5015 -6.5015 -5.7231 -5.7231 -5.7228 -5.7228 -5.1091 -5.1091 -5.1082 -5.1082 1.5617 1.5617 1.5649 1.5649 2.4413 2.4413 2.4415 2.4415 2.8216 2.8216 2.8260 2.8260 k = 0.5000 0.1607 0.3323 ( 4920 PWs) bands (ev): -27.0954 -27.0954 -27.0953 -27.0953 -26.7417 -26.7417 -26.7416 -26.7416 -11.0401 -11.0401 -11.0400 -11.0400 -10.4137 -10.4137 -10.4133 -10.4133 -8.3564 -8.3564 -8.3540 -8.3540 -7.8415 -7.8415 -7.8412 -7.8412 -7.4113 -7.4113 -7.4091 -7.4091 -6.4842 -6.4842 -6.4833 -6.4833 -5.7316 -5.7316 -5.7312 -5.7312 -5.1099 -5.1099 -5.1090 -5.1090 1.5483 1.5483 1.5514 1.5514 2.4404 2.4404 2.4407 2.4407 2.8219 2.8219 2.8264 2.8264 k = 0.5000 0.1484 0.3323 ( 4920 PWs) bands (ev): -27.0961 -27.0961 -27.0960 -27.0960 -26.7409 -26.7409 -26.7408 -26.7408 -11.0427 -11.0427 -11.0426 -11.0426 -10.4110 -10.4110 -10.4106 -10.4106 -8.3648 -8.3648 -8.3624 -8.3624 -7.8423 -7.8423 -7.8421 -7.8421 -7.4091 -7.4091 -7.4069 -7.4069 -6.4659 -6.4659 -6.4650 -6.4650 -5.7403 -5.7403 -5.7400 -5.7400 -5.1106 -5.1106 -5.1098 -5.1098 1.5353 1.5353 1.5384 1.5384 2.4395 2.4395 2.4398 2.4398 2.8222 2.8222 2.8267 2.8267 k = 0.5000 0.1360 0.3323 ( 4918 PWs) bands (ev): -27.0968 -27.0968 -27.0967 -27.0967 -26.7401 -26.7401 -26.7400 -26.7400 -11.0452 -11.0452 -11.0451 -11.0451 -10.4083 -10.4083 -10.4079 -10.4079 -8.3730 -8.3730 -8.3705 -8.3705 -7.8431 -7.8431 -7.8429 -7.8429 -7.4070 -7.4070 -7.4047 -7.4047 -6.4477 -6.4477 -6.4468 -6.4468 -5.7492 -5.7492 -5.7489 -5.7489 -5.1114 -5.1114 -5.1105 -5.1105 1.5230 1.5230 1.5261 1.5261 2.4386 2.4386 2.4389 2.4389 2.8226 2.8226 2.8271 2.8271 k = 0.5000 0.1236 0.3323 ( 4920 PWs) bands (ev): -27.0975 -27.0975 -27.0974 -27.0974 -26.7394 -26.7394 -26.7393 -26.7393 -11.0475 -11.0475 -11.0474 -11.0474 -10.4058 -10.4058 -10.4054 -10.4054 -8.3808 -8.3808 -8.3782 -8.3782 -7.8439 -7.8439 -7.8438 -7.8438 -7.4049 -7.4049 -7.4027 -7.4027 -6.4298 -6.4298 -6.4290 -6.4290 -5.7581 -5.7581 -5.7579 -5.7579 -5.1121 -5.1121 -5.1112 -5.1112 1.5114 1.5114 1.5145 1.5145 2.4377 2.4377 2.4381 2.4381 2.8229 2.8229 2.8275 2.8275 k = 0.5000 0.1113 0.3323 ( 4922 PWs) bands (ev): -27.0982 -27.0982 -27.0981 -27.0981 -26.7386 -26.7386 -26.7385 -26.7385 -11.0497 -11.0497 -11.0496 -11.0496 -10.4034 -10.4034 -10.4030 -10.4030 -8.3881 -8.3881 -8.3855 -8.3855 -7.8448 -7.8448 -7.8447 -7.8447 -7.4030 -7.4030 -7.4007 -7.4007 -6.4125 -6.4125 -6.4117 -6.4117 -5.7670 -5.7670 -5.7668 -5.7668 -5.1128 -5.1128 -5.1120 -5.1120 1.5006 1.5006 1.5037 1.5037 2.4369 2.4369 2.4372 2.4372 2.8232 2.8232 2.8278 2.8278 k = 0.5000 0.0989 0.3323 ( 4920 PWs) bands (ev): -27.0988 -27.0988 -27.0987 -27.0987 -26.7380 -26.7380 -26.7379 -26.7379 -11.0518 -11.0518 -11.0517 -11.0517 -10.4012 -10.4012 -10.4007 -10.4007 -8.3948 -8.3948 -8.3922 -8.3922 -7.8456 -7.8456 -7.8455 -7.8455 -7.4011 -7.4011 -7.3988 -7.3988 -6.3960 -6.3960 -6.3952 -6.3952 -5.7757 -5.7757 -5.7755 -5.7755 -5.1134 -5.1134 -5.1126 -5.1126 1.4908 1.4908 1.4939 1.4939 2.4361 2.4361 2.4365 2.4365 2.8235 2.8235 2.8281 2.8281 k = 0.5000 0.0866 0.3323 ( 4914 PWs) bands (ev): -27.0993 -27.0993 -27.0992 -27.0992 -26.7374 -26.7374 -26.7373 -26.7373 -11.0536 -11.0536 -11.0535 -11.0535 -10.3992 -10.3992 -10.3987 -10.3987 -8.4009 -8.4009 -8.3983 -8.3983 -7.8464 -7.8464 -7.8463 -7.8463 -7.3994 -7.3994 -7.3971 -7.3971 -6.3805 -6.3805 -6.3797 -6.3797 -5.7841 -5.7841 -5.7839 -5.7839 -5.1140 -5.1140 -5.1132 -5.1132 1.4820 1.4820 1.4850 1.4850 2.4354 2.4354 2.4357 2.4357 2.8238 2.8238 2.8284 2.8284 k = 0.5000 0.0742 0.3323 ( 4910 PWs) bands (ev): -27.0998 -27.0998 -27.0997 -27.0997 -26.7368 -26.7368 -26.7367 -26.7367 -11.0553 -11.0553 -11.0551 -11.0551 -10.3974 -10.3974 -10.3969 -10.3969 -8.4063 -8.4063 -8.4037 -8.4037 -7.8471 -7.8471 -7.8470 -7.8470 -7.3979 -7.3979 -7.3956 -7.3956 -6.3664 -6.3664 -6.3656 -6.3656 -5.7919 -5.7919 -5.7917 -5.7917 -5.1145 -5.1145 -5.1137 -5.1137 1.4742 1.4742 1.4772 1.4772 2.4347 2.4347 2.4351 2.4351 2.8241 2.8241 2.8287 2.8287 k = 0.5000 0.0618 0.3323 ( 4914 PWs) bands (ev): -27.1002 -27.1002 -27.1001 -27.1001 -26.7363 -26.7363 -26.7362 -26.7362 -11.0567 -11.0567 -11.0566 -11.0566 -10.3959 -10.3959 -10.3954 -10.3954 -8.4110 -8.4110 -8.4083 -8.4083 -7.8477 -7.8477 -7.8476 -7.8476 -7.3966 -7.3966 -7.3943 -7.3943 -6.3538 -6.3538 -6.3530 -6.3530 -5.7990 -5.7990 -5.7988 -5.7988 -5.1150 -5.1150 -5.1142 -5.1142 1.4675 1.4675 1.4705 1.4705 2.4341 2.4341 2.4345 2.4345 2.8243 2.8243 2.8290 2.8290 k = 0.5000 0.0495 0.3323 ( 4914 PWs) bands (ev): -27.1006 -27.1006 -27.1005 -27.1005 -26.7359 -26.7359 -26.7358 -26.7358 -11.0578 -11.0578 -11.0577 -11.0577 -10.3946 -10.3946 -10.3941 -10.3941 -8.4149 -8.4149 -8.4122 -8.4122 -7.8482 -7.8482 -7.8481 -7.8481 -7.3955 -7.3955 -7.3932 -7.3932 -6.3431 -6.3431 -6.3423 -6.3423 -5.8052 -5.8052 -5.8050 -5.8050 -5.1153 -5.1153 -5.1146 -5.1146 1.4620 1.4620 1.4650 1.4650 2.4336 2.4336 2.4340 2.4340 2.8245 2.8245 2.8292 2.8292 k = 0.5000 0.0371 0.3323 ( 4912 PWs) bands (ev): -27.1009 -27.1009 -27.1008 -27.1008 -26.7356 -26.7356 -26.7355 -26.7355 -11.0588 -11.0588 -11.0586 -11.0586 -10.3936 -10.3936 -10.3931 -10.3931 -8.4180 -8.4180 -8.4152 -8.4152 -7.8487 -7.8487 -7.8486 -7.8486 -7.3947 -7.3947 -7.3924 -7.3924 -6.3345 -6.3345 -6.3337 -6.3337 -5.8103 -5.8103 -5.8101 -5.8101 -5.1156 -5.1156 -5.1149 -5.1149 1.4577 1.4577 1.4607 1.4607 2.4333 2.4333 2.4337 2.4337 2.8247 2.8247 2.8293 2.8293 k = 0.5000 0.0247 0.3323 ( 4914 PWs) bands (ev): -27.1011 -27.1011 -27.1010 -27.1010 -26.7354 -26.7354 -26.7353 -26.7353 -11.0594 -11.0594 -11.0593 -11.0593 -10.3929 -10.3929 -10.3923 -10.3923 -8.4202 -8.4202 -8.4174 -8.4174 -7.8490 -7.8490 -7.8489 -7.8489 -7.3941 -7.3941 -7.3917 -7.3917 -6.3281 -6.3281 -6.3273 -6.3273 -5.8140 -5.8140 -5.8139 -5.8139 -5.1158 -5.1158 -5.1151 -5.1151 1.4546 1.4546 1.4576 1.4576 2.4330 2.4330 2.4334 2.4334 2.8248 2.8248 2.8295 2.8295 k = 0.5000 0.0124 0.3323 ( 4912 PWs) bands (ev): -27.1012 -27.1012 -27.1011 -27.1011 -26.7353 -26.7353 -26.7352 -26.7352 -11.0598 -11.0598 -11.0597 -11.0597 -10.3924 -10.3924 -10.3919 -10.3919 -8.4215 -8.4215 -8.4188 -8.4188 -7.8492 -7.8492 -7.8491 -7.8491 -7.3937 -7.3937 -7.3914 -7.3914 -6.3242 -6.3242 -6.3234 -6.3234 -5.8163 -5.8163 -5.8162 -5.8162 -5.1160 -5.1160 -5.1152 -5.1152 1.4527 1.4527 1.4557 1.4557 2.4328 2.4328 2.4332 2.4332 2.8249 2.8249 2.8295 2.8295 k = 0.5000-0.0000 0.3323 ( 4908 PWs) bands (ev): -27.1012 -27.1012 -27.1011 -27.1011 -26.7352 -26.7352 -26.7351 -26.7351 -11.0600 -11.0600 -11.0598 -11.0598 -10.3923 -10.3923 -10.3917 -10.3917 -8.4219 -8.4219 -8.4192 -8.4192 -7.8492 -7.8492 -7.8491 -7.8491 -7.3935 -7.3935 -7.3912 -7.3912 -6.3229 -6.3229 -6.3221 -6.3221 -5.8171 -5.8171 -5.8170 -5.8170 -5.1160 -5.1160 -5.1153 -5.1153 1.4521 1.4521 1.4551 1.4551 2.4327 2.4327 2.4332 2.4332 2.8249 2.8249 2.8296 2.8296 k = 0.5000-0.0000 0.3323 ( 4908 PWs) bands (ev): -27.1012 -27.1012 -27.1011 -27.1011 -26.7352 -26.7352 -26.7351 -26.7351 -11.0600 -11.0600 -11.0598 -11.0598 -10.3923 -10.3923 -10.3917 -10.3917 -8.4219 -8.4219 -8.4192 -8.4192 -7.8492 -7.8492 -7.8491 -7.8491 -7.3935 -7.3935 -7.3912 -7.3912 -6.3229 -6.3229 -6.3221 -6.3221 -5.8171 -5.8171 -5.8170 -5.8170 -5.1160 -5.1160 -5.1153 -5.1153 1.4521 1.4521 1.4551 1.4551 2.4327 2.4327 2.4332 2.4332 2.8249 2.8249 2.8296 2.8296 k = 0.5000-0.0000 0.3200 ( 4914 PWs) bands (ev): -27.1012 -27.1012 -27.1011 -27.1011 -26.7352 -26.7352 -26.7351 -26.7351 -11.0599 -11.0599 -11.0598 -11.0598 -10.3923 -10.3923 -10.3917 -10.3917 -8.4220 -8.4220 -8.4192 -8.4192 -7.8494 -7.8494 -7.8493 -7.8493 -7.3936 -7.3936 -7.3913 -7.3913 -6.3229 -6.3229 -6.3221 -6.3221 -5.8169 -5.8169 -5.8168 -5.8168 -5.1160 -5.1160 -5.1153 -5.1153 1.4522 1.4522 1.4552 1.4552 2.4326 2.4326 2.4330 2.4330 2.8251 2.8251 2.8297 2.8297 k = 0.5000-0.0000 0.3077 ( 4916 PWs) bands (ev): -27.1012 -27.1012 -27.1011 -27.1011 -26.7352 -26.7352 -26.7351 -26.7351 -11.0597 -11.0597 -11.0596 -11.0596 -10.3922 -10.3922 -10.3917 -10.3917 -8.4220 -8.4220 -8.4193 -8.4193 -7.8500 -7.8500 -7.8499 -7.8499 -7.3937 -7.3937 -7.3914 -7.3914 -6.3229 -6.3229 -6.3221 -6.3221 -5.8163 -5.8163 -5.8162 -5.8162 -5.1161 -5.1161 -5.1153 -5.1153 1.4527 1.4527 1.4557 1.4557 2.4323 2.4323 2.4327 2.4327 2.8256 2.8256 2.8302 2.8302 k = 0.5000-0.0000 0.2954 ( 4918 PWs) bands (ev): -27.1012 -27.1012 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0595 -11.0595 -11.0594 -11.0594 -10.3922 -10.3922 -10.3917 -10.3917 -8.4220 -8.4220 -8.4193 -8.4193 -7.8511 -7.8511 -7.8509 -7.8509 -7.3940 -7.3940 -7.3917 -7.3917 -6.3229 -6.3229 -6.3221 -6.3221 -5.8153 -5.8153 -5.8151 -5.8151 -5.1162 -5.1162 -5.1154 -5.1154 1.4535 1.4535 1.4564 1.4564 2.4318 2.4318 2.4322 2.4322 2.8265 2.8265 2.8310 2.8310 k = 0.5000-0.0000 0.2831 ( 4918 PWs) bands (ev): -27.1012 -27.1012 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0591 -11.0591 -11.0590 -11.0590 -10.3921 -10.3921 -10.3916 -10.3916 -8.4221 -8.4221 -8.4194 -8.4194 -7.8524 -7.8524 -7.8523 -7.8523 -7.3943 -7.3943 -7.3920 -7.3920 -6.3228 -6.3228 -6.3221 -6.3221 -5.8138 -5.8138 -5.8137 -5.8137 -5.1163 -5.1163 -5.1155 -5.1155 1.4545 1.4545 1.4575 1.4575 2.4311 2.4311 2.4315 2.4315 2.8277 2.8277 2.8322 2.8322 k = 0.5000-0.0000 0.2708 ( 4928 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0586 -11.0586 -11.0585 -11.0585 -10.3921 -10.3921 -10.3916 -10.3916 -8.4222 -8.4222 -8.4195 -8.4195 -7.8542 -7.8542 -7.8541 -7.8541 -7.3946 -7.3946 -7.3924 -7.3924 -6.3228 -6.3228 -6.3220 -6.3220 -5.8121 -5.8121 -5.8119 -5.8119 -5.1164 -5.1164 -5.1157 -5.1157 1.4559 1.4559 1.4588 1.4588 2.4301 2.4301 2.4306 2.4306 2.8292 2.8292 2.8336 2.8336 k = 0.5000-0.0000 0.2585 ( 4922 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0581 -11.0581 -11.0579 -11.0579 -10.3920 -10.3920 -10.3915 -10.3915 -8.4222 -8.4222 -8.4197 -8.4197 -7.8563 -7.8563 -7.8562 -7.8562 -7.3951 -7.3951 -7.3929 -7.3929 -6.3227 -6.3227 -6.3220 -6.3220 -5.8099 -5.8099 -5.8098 -5.8098 -5.1166 -5.1166 -5.1159 -5.1159 1.4575 1.4575 1.4603 1.4603 2.4291 2.4291 2.4295 2.4295 2.8310 2.8310 2.8353 2.8353 k = 0.5000-0.0000 0.2462 ( 4920 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0574 -11.0574 -11.0573 -11.0573 -10.3919 -10.3919 -10.3914 -10.3914 -8.4223 -8.4223 -8.4198 -8.4198 -7.8587 -7.8587 -7.8586 -7.8586 -7.3956 -7.3956 -7.3935 -7.3935 -6.3227 -6.3227 -6.3220 -6.3220 -5.8075 -5.8075 -5.8073 -5.8073 -5.1168 -5.1168 -5.1161 -5.1161 1.4594 1.4594 1.4622 1.4622 2.4278 2.4278 2.4283 2.4283 2.8330 2.8330 2.8373 2.8373 k = 0.5000-0.0000 0.2339 ( 4936 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0567 -11.0567 -11.0566 -11.0566 -10.3918 -10.3918 -10.3913 -10.3913 -8.4225 -8.4225 -8.4200 -8.4200 -7.8614 -7.8614 -7.8613 -7.8613 -7.3962 -7.3962 -7.3941 -7.3941 -6.3226 -6.3226 -6.3219 -6.3219 -5.8047 -5.8047 -5.8046 -5.8046 -5.1170 -5.1170 -5.1163 -5.1163 1.4615 1.4615 1.4642 1.4642 2.4264 2.4264 2.4269 2.4269 2.8353 2.8353 2.8394 2.8394 k = 0.5000-0.0000 0.2216 ( 4932 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0559 -11.0559 -11.0558 -11.0558 -10.3917 -10.3917 -10.3912 -10.3912 -8.4226 -8.4226 -8.4202 -8.4202 -7.8643 -7.8643 -7.8642 -7.8642 -7.3969 -7.3969 -7.3948 -7.3948 -6.3225 -6.3225 -6.3219 -6.3219 -5.8017 -5.8017 -5.8016 -5.8016 -5.1172 -5.1172 -5.1166 -5.1166 1.4637 1.4637 1.4664 1.4664 2.4250 2.4250 2.4255 2.4255 2.8377 2.8377 2.8417 2.8417 k = 0.5000-0.0000 0.2093 ( 4930 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0550 -11.0550 -11.0549 -11.0549 -10.3915 -10.3915 -10.3911 -10.3911 -8.4227 -8.4227 -8.4204 -8.4204 -7.8674 -7.8674 -7.8673 -7.8673 -7.3975 -7.3975 -7.3956 -7.3956 -6.3224 -6.3224 -6.3218 -6.3218 -5.7985 -5.7985 -5.7984 -5.7984 -5.1175 -5.1175 -5.1168 -5.1168 1.4662 1.4662 1.4688 1.4688 2.4234 2.4234 2.4239 2.4239 2.8404 2.8404 2.8442 2.8442 k = 0.5000-0.0000 0.1969 ( 4928 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0541 -11.0541 -11.0540 -11.0540 -10.3914 -10.3914 -10.3910 -10.3910 -8.4228 -8.4228 -8.4206 -8.4206 -7.8706 -7.8706 -7.8705 -7.8705 -7.3982 -7.3982 -7.3964 -7.3964 -6.3224 -6.3224 -6.3217 -6.3217 -5.7952 -5.7952 -5.7950 -5.7950 -5.1178 -5.1178 -5.1171 -5.1171 1.4688 1.4688 1.4713 1.4713 2.4218 2.4218 2.4223 2.4223 2.8431 2.8431 2.8468 2.8468 k = 0.5000-0.0000 0.1846 ( 4930 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0532 -11.0532 -11.0531 -11.0531 -10.3913 -10.3913 -10.3908 -10.3908 -8.4230 -8.4230 -8.4209 -8.4209 -7.8740 -7.8740 -7.8739 -7.8739 -7.3990 -7.3990 -7.3972 -7.3972 -6.3223 -6.3223 -6.3217 -6.3217 -5.7917 -5.7917 -5.7916 -5.7916 -5.1181 -5.1181 -5.1175 -5.1175 1.4715 1.4715 1.4738 1.4738 2.4201 2.4201 2.4206 2.4206 2.8459 2.8459 2.8494 2.8494 k = 0.5000-0.0000 0.1723 ( 4930 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0523 -11.0523 -11.0522 -11.0522 -10.3911 -10.3911 -10.3907 -10.3907 -8.4231 -8.4231 -8.4211 -8.4211 -7.8774 -7.8774 -7.8773 -7.8773 -7.3997 -7.3997 -7.3980 -7.3980 -6.3222 -6.3222 -6.3216 -6.3216 -5.7882 -5.7882 -5.7880 -5.7880 -5.1184 -5.1184 -5.1178 -5.1178 1.4742 1.4742 1.4765 1.4765 2.4184 2.4184 2.4189 2.4189 2.8488 2.8488 2.8521 2.8521 k = 0.5000-0.0000 0.1600 ( 4918 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0513 -11.0513 -11.0512 -11.0512 -10.3910 -10.3910 -10.3906 -10.3906 -8.4232 -8.4232 -8.4213 -8.4213 -7.8809 -7.8809 -7.8808 -7.8808 -7.4005 -7.4005 -7.3989 -7.3989 -6.3221 -6.3221 -6.3215 -6.3215 -5.7846 -5.7846 -5.7845 -5.7845 -5.1186 -5.1186 -5.1181 -5.1181 1.4770 1.4770 1.4792 1.4792 2.4167 2.4167 2.4173 2.4173 2.8516 2.8516 2.8547 2.8547 k = 0.5000-0.0000 0.1477 ( 4920 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0504 -11.0504 -11.0503 -11.0503 -10.3908 -10.3908 -10.3905 -10.3905 -8.4234 -8.4234 -8.4216 -8.4216 -7.8843 -7.8843 -7.8842 -7.8842 -7.4012 -7.4012 -7.3997 -7.3997 -6.3220 -6.3220 -6.3215 -6.3215 -5.7811 -5.7811 -5.7810 -5.7810 -5.1189 -5.1189 -5.1184 -5.1184 1.4798 1.4798 1.4818 1.4818 2.4151 2.4151 2.4156 2.4156 2.8544 2.8544 2.8573 2.8573 k = 0.5000-0.0000 0.1354 ( 4918 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0494 -11.0494 -11.0493 -11.0493 -10.3907 -10.3907 -10.3903 -10.3903 -8.4235 -8.4235 -8.4218 -8.4218 -7.8876 -7.8876 -7.8875 -7.8875 -7.4020 -7.4020 -7.4006 -7.4006 -6.3219 -6.3219 -6.3214 -6.3214 -5.7777 -5.7777 -5.7775 -5.7775 -5.1193 -5.1193 -5.1188 -5.1188 1.4825 1.4825 1.4844 1.4844 2.4135 2.4135 2.4140 2.4140 2.8572 2.8572 2.8599 2.8599 k = 0.5000-0.0000 0.1231 ( 4918 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0485 -11.0485 -11.0484 -11.0484 -10.3905 -10.3905 -10.3902 -10.3902 -8.4236 -8.4236 -8.4221 -8.4221 -7.8908 -7.8908 -7.8907 -7.8907 -7.4027 -7.4027 -7.4014 -7.4014 -6.3218 -6.3218 -6.3214 -6.3214 -5.7743 -5.7743 -5.7742 -5.7742 -5.1196 -5.1196 -5.1191 -5.1191 1.4852 1.4852 1.4869 1.4869 2.4120 2.4120 2.4124 2.4124 2.8598 2.8598 2.8623 2.8623 k = 0.5000-0.0000 0.1108 ( 4922 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0477 -11.0477 -11.0476 -11.0476 -10.3904 -10.3904 -10.3901 -10.3901 -8.4237 -8.4237 -8.4223 -8.4223 -7.8939 -7.8939 -7.8938 -7.8938 -7.4033 -7.4033 -7.4022 -7.4022 -6.3217 -6.3217 -6.3213 -6.3213 -5.7712 -5.7712 -5.7710 -5.7710 -5.1198 -5.1198 -5.1194 -5.1194 1.4877 1.4877 1.4893 1.4893 2.4105 2.4105 2.4110 2.4110 2.8623 2.8623 2.8645 2.8645 k = 0.5000-0.0000 0.0985 ( 4924 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0469 -11.0469 -11.0468 -11.0468 -10.3903 -10.3903 -10.3900 -10.3900 -8.4238 -8.4238 -8.4225 -8.4225 -7.8967 -7.8967 -7.8967 -7.8967 -7.4039 -7.4039 -7.4029 -7.4029 -6.3216 -6.3216 -6.3213 -6.3213 -5.7682 -5.7682 -5.7681 -5.7681 -5.1201 -5.1201 -5.1198 -5.1198 1.4901 1.4901 1.4915 1.4915 2.4092 2.4092 2.4096 2.4096 2.8646 2.8646 2.8666 2.8666 k = 0.5000-0.0000 0.0862 ( 4930 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0461 -11.0461 -11.0460 -11.0460 -10.3902 -10.3902 -10.3899 -10.3899 -8.4238 -8.4238 -8.4228 -8.4228 -7.8993 -7.8993 -7.8993 -7.8993 -7.4045 -7.4045 -7.4036 -7.4036 -6.3215 -6.3215 -6.3212 -6.3212 -5.7655 -5.7655 -5.7654 -5.7654 -5.1204 -5.1204 -5.1200 -5.1200 1.4923 1.4923 1.4936 1.4936 2.4080 2.4080 2.4084 2.4084 2.8668 2.8668 2.8685 2.8685 k = 0.5000-0.0000 0.0739 ( 4928 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0455 -11.0455 -11.0454 -11.0454 -10.3901 -10.3901 -10.3899 -10.3899 -8.4239 -8.4239 -8.4230 -8.4230 -7.9017 -7.9017 -7.9016 -7.9016 -7.4050 -7.4050 -7.4042 -7.4042 -6.3214 -6.3214 -6.3212 -6.3212 -5.7631 -5.7631 -5.7630 -5.7630 -5.1206 -5.1206 -5.1203 -5.1203 1.4943 1.4943 1.4954 1.4954 2.4069 2.4069 2.4073 2.4073 2.8687 2.8687 2.8702 2.8702 k = 0.5000-0.0000 0.0615 ( 4934 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0449 -11.0449 -11.0448 -11.0448 -10.3900 -10.3900 -10.3898 -10.3898 -8.4239 -8.4239 -8.4231 -8.4231 -7.9037 -7.9037 -7.9036 -7.9036 -7.4054 -7.4054 -7.4047 -7.4047 -6.3214 -6.3214 -6.3211 -6.3211 -5.7610 -5.7610 -5.7609 -5.7609 -5.1208 -5.1208 -5.1206 -5.1206 1.4960 1.4960 1.4970 1.4970 2.4060 2.4060 2.4063 2.4063 2.8704 2.8704 2.8716 2.8716 k = 0.5000-0.0000 0.0492 ( 4932 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0444 -11.0444 -11.0443 -11.0443 -10.3899 -10.3899 -10.3897 -10.3897 -8.4239 -8.4239 -8.4233 -8.4233 -7.9054 -7.9054 -7.9053 -7.9053 -7.4057 -7.4057 -7.4052 -7.4052 -6.3213 -6.3213 -6.3211 -6.3211 -5.7592 -5.7592 -5.7591 -5.7591 -5.1210 -5.1210 -5.1208 -5.1208 1.4975 1.4975 1.4983 1.4983 2.4053 2.4053 2.4055 2.4055 2.8718 2.8718 2.8728 2.8728 k = 0.5000-0.0000 0.0369 ( 4922 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0440 -11.0440 -11.0439 -11.0439 -10.3898 -10.3898 -10.3897 -10.3897 -8.4239 -8.4239 -8.4235 -8.4235 -7.9067 -7.9067 -7.9067 -7.9067 -7.4060 -7.4060 -7.4056 -7.4056 -6.3212 -6.3212 -6.3211 -6.3211 -5.7578 -5.7578 -5.7577 -5.7577 -5.1211 -5.1211 -5.1209 -5.1209 1.4987 1.4987 1.4993 1.4993 2.4047 2.4047 2.4048 2.4048 2.8729 2.8729 2.8737 2.8737 k = 0.5000-0.0000 0.0246 ( 4922 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0437 -11.0437 -11.0437 -11.0437 -10.3898 -10.3898 -10.3897 -10.3897 -8.4239 -8.4239 -8.4236 -8.4236 -7.9077 -7.9077 -7.9076 -7.9076 -7.4061 -7.4061 -7.4059 -7.4059 -6.3212 -6.3212 -6.3211 -6.3211 -5.7568 -5.7568 -5.7567 -5.7567 -5.1212 -5.1212 -5.1210 -5.1210 1.4996 1.4996 1.5000 1.5000 2.4042 2.4042 2.4044 2.4044 2.8738 2.8738 2.8743 2.8744 k = 0.5000-0.0000 0.0123 ( 4920 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0436 -11.0436 -11.0435 -11.0435 -10.3897 -10.3897 -10.3897 -10.3897 -8.4239 -8.4239 -8.4237 -8.4237 -7.9083 -7.9083 -7.9082 -7.9082 -7.4062 -7.4062 -7.4061 -7.4061 -6.3212 -6.3212 -6.3211 -6.3211 -5.7561 -5.7561 -5.7561 -5.7561 -5.1212 -5.1212 -5.1211 -5.1211 1.5002 1.5002 1.5004 1.5004 2.4040 2.4040 2.4041 2.4041 2.8744 2.8744 2.8747 2.8747 k = 0.5000-0.0000-0.0000 ( 4920 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0435 -11.0435 -11.0434 -11.0434 -10.3897 -10.3897 -10.3896 -10.3896 -8.4238 -8.4238 -8.4238 -8.4238 -7.9085 -7.9085 -7.9084 -7.9084 -7.4062 -7.4062 -7.4061 -7.4061 -6.3212 -6.3212 -6.3211 -6.3211 -5.7559 -5.7559 -5.7559 -5.7559 -5.1212 -5.1212 -5.1212 -5.1212 1.5004 1.5004 1.5005 1.5005 2.4039 2.4039 2.4040 2.4040 2.8747 2.8747 2.8747 2.8747 k = 0.0000 0.0000 0.3323 ( 4916 PWs) bands (ev): -27.1131 -27.1131 -27.1130 -27.1130 -26.7441 -26.7441 -26.7440 -26.7440 -10.8296 -10.8296 -10.8295 -10.8295 -10.2240 -10.2240 -10.2239 -10.2239 -8.5090 -8.5090 -8.5090 -8.5090 -7.7781 -7.7781 -7.7780 -7.7780 -7.2711 -7.2711 -7.2710 -7.2710 -6.3837 -6.3837 -6.3837 -6.3837 -6.0651 -6.0651 -6.0650 -6.0650 -5.3091 -5.3091 -5.3090 -5.3090 1.6926 1.6926 1.6926 1.6926 1.9272 1.9272 1.9272 1.9272 2.3560 2.3560 2.3560 2.3560 k = 0.0125-0.0000 0.3323 ( 4922 PWs) bands (ev): -27.1131 -27.1131 -27.1130 -27.1130 -26.7441 -26.7441 -26.7440 -26.7440 -10.8300 -10.8300 -10.8299 -10.8299 -10.2243 -10.2243 -10.2242 -10.2242 -8.5089 -8.5089 -8.5088 -8.5088 -7.7783 -7.7783 -7.7782 -7.7782 -7.2713 -7.2713 -7.2712 -7.2712 -6.3836 -6.3836 -6.3835 -6.3835 -6.0646 -6.0646 -6.0646 -6.0646 -5.3087 -5.3087 -5.3087 -5.3087 1.6928 1.6928 1.6929 1.6929 1.9270 1.9270 1.9273 1.9273 2.3565 2.3565 2.3570 2.3570 k = 0.0250-0.0000 0.3323 ( 4926 PWs) bands (ev): -27.1130 -27.1130 -27.1129 -27.1129 -26.7441 -26.7441 -26.7440 -26.7440 -10.8311 -10.8311 -10.8310 -10.8310 -10.2251 -10.2251 -10.2249 -10.2249 -8.5086 -8.5086 -8.5084 -8.5084 -7.7788 -7.7788 -7.7787 -7.7787 -7.2721 -7.2721 -7.2719 -7.2719 -6.3832 -6.3832 -6.3831 -6.3831 -6.0632 -6.0632 -6.0632 -6.0632 -5.3077 -5.3077 -5.3076 -5.3076 1.6936 1.6936 1.6937 1.6937 1.9266 1.9266 1.9273 1.9273 2.3585 2.3585 2.3594 2.3594 k = 0.0375-0.0000 0.3323 ( 4930 PWs) bands (ev): -27.1129 -27.1129 -27.1128 -27.1128 -26.7440 -26.7440 -26.7439 -26.7439 -10.8329 -10.8329 -10.8328 -10.8328 -10.2264 -10.2264 -10.2262 -10.2262 -8.5080 -8.5080 -8.5076 -8.5076 -7.7797 -7.7797 -7.7796 -7.7796 -7.2734 -7.2734 -7.2731 -7.2731 -6.3826 -6.3826 -6.3825 -6.3825 -6.0609 -6.0609 -6.0609 -6.0609 -5.3060 -5.3060 -5.3059 -5.3059 1.6947 1.6947 1.6949 1.6949 1.9263 1.9263 1.9274 1.9274 2.3619 2.3619 2.3633 2.3633 k = 0.0500-0.0000 0.3323 ( 4924 PWs) bands (ev): -27.1128 -27.1128 -27.1127 -27.1127 -26.7439 -26.7439 -26.7438 -26.7438 -10.8354 -10.8354 -10.8353 -10.8353 -10.2282 -10.2282 -10.2280 -10.2280 -8.5071 -8.5071 -8.5067 -8.5067 -7.7808 -7.7808 -7.7808 -7.7808 -7.2752 -7.2752 -7.2748 -7.2748 -6.3817 -6.3817 -6.3815 -6.3815 -6.0577 -6.0577 -6.0576 -6.0576 -5.3037 -5.3037 -5.3035 -5.3035 1.6961 1.6961 1.6964 1.6964 1.9262 1.9262 1.9276 1.9276 2.3668 2.3668 2.3687 2.3687 k = 0.0625-0.0000 0.3323 ( 4926 PWs) bands (ev): -27.1126 -27.1126 -27.1125 -27.1125 -26.7438 -26.7438 -26.7437 -26.7437 -10.8386 -10.8386 -10.8385 -10.8385 -10.2305 -10.2305 -10.2303 -10.2303 -8.5060 -8.5060 -8.5054 -8.5054 -7.7823 -7.7823 -7.7823 -7.7823 -7.2775 -7.2775 -7.2770 -7.2770 -6.3805 -6.3805 -6.3804 -6.3804 -6.0536 -6.0536 -6.0535 -6.0535 -5.3006 -5.3006 -5.3005 -5.3005 1.6976 1.6976 1.6980 1.6980 1.9265 1.9265 1.9281 1.9281 2.3731 2.3731 2.3754 2.3754 k = 0.0750-0.0000 0.3323 ( 4930 PWs) bands (ev): -27.1124 -27.1124 -27.1123 -27.1123 -26.7437 -26.7437 -26.7436 -26.7436 -10.8425 -10.8425 -10.8424 -10.8424 -10.2333 -10.2333 -10.2331 -10.2331 -8.5047 -8.5047 -8.5040 -8.5040 -7.7841 -7.7841 -7.7840 -7.7840 -7.2802 -7.2802 -7.2796 -7.2796 -6.3792 -6.3792 -6.3790 -6.3790 -6.0487 -6.0487 -6.0486 -6.0486 -5.2970 -5.2970 -5.2969 -5.2969 1.6989 1.6989 1.6994 1.6994 1.9275 1.9275 1.9293 1.9293 2.3808 2.3808 2.3834 2.3834 k = 0.0875-0.0000 0.3323 ( 4922 PWs) bands (ev): -27.1122 -27.1122 -27.1121 -27.1121 -26.7435 -26.7435 -26.7434 -26.7434 -10.8470 -10.8470 -10.8469 -10.8469 -10.2366 -10.2366 -10.2363 -10.2363 -8.5031 -8.5031 -8.5023 -8.5023 -7.7862 -7.7862 -7.7861 -7.7861 -7.2832 -7.2832 -7.2825 -7.2825 -6.3776 -6.3776 -6.3774 -6.3774 -6.0430 -6.0430 -6.0429 -6.0429 -5.2928 -5.2928 -5.2926 -5.2926 1.6998 1.6998 1.7005 1.7005 1.9295 1.9295 1.9314 1.9314 2.3897 2.3897 2.3927 2.3927 k = 0.1000-0.0000 0.3323 ( 4920 PWs) bands (ev): -27.1119 -27.1119 -27.1118 -27.1118 -26.7433 -26.7433 -26.7432 -26.7432 -10.8522 -10.8522 -10.8521 -10.8521 -10.2403 -10.2403 -10.2400 -10.2400 -8.5012 -8.5012 -8.5003 -8.5003 -7.7884 -7.7884 -7.7883 -7.7883 -7.2867 -7.2867 -7.2859 -7.2859 -6.3759 -6.3759 -6.3757 -6.3757 -6.0366 -6.0366 -6.0365 -6.0365 -5.2881 -5.2881 -5.2879 -5.2879 1.6999 1.6999 1.7008 1.7008 1.9327 1.9327 1.9347 1.9347 2.3999 2.3999 2.4031 2.4032 k = 0.1125-0.0000 0.3323 ( 4920 PWs) bands (ev): -27.1117 -27.1117 -27.1116 -27.1116 -26.7431 -26.7431 -26.7430 -26.7430 -10.8579 -10.8579 -10.8578 -10.8578 -10.2444 -10.2444 -10.2441 -10.2441 -8.4992 -8.4992 -8.4982 -8.4982 -7.7909 -7.7909 -7.7908 -7.7908 -7.2904 -7.2904 -7.2896 -7.2896 -6.3740 -6.3740 -6.3737 -6.3737 -6.0295 -6.0295 -6.0295 -6.0295 -5.2828 -5.2828 -5.2826 -5.2826 1.6991 1.6991 1.7001 1.7001 1.9376 1.9376 1.9396 1.9396 2.4112 2.4112 2.4147 2.4147 k = 0.1250-0.0000 0.3323 ( 4912 PWs) bands (ev): -27.1113 -27.1113 -27.1112 -27.1112 -26.7428 -26.7428 -26.7427 -26.7427 -10.8642 -10.8642 -10.8641 -10.8641 -10.2489 -10.2489 -10.2486 -10.2486 -8.4969 -8.4969 -8.4958 -8.4958 -7.7936 -7.7936 -7.7935 -7.7935 -7.2945 -7.2945 -7.2935 -7.2935 -6.3719 -6.3719 -6.3716 -6.3716 -6.0218 -6.0218 -6.0218 -6.0218 -5.2771 -5.2771 -5.2768 -5.2768 1.6970 1.6970 1.6983 1.6983 1.9443 1.9443 1.9462 1.9462 2.4236 2.4236 2.4274 2.4274 k = 0.1375-0.0000 0.3323 ( 4910 PWs) bands (ev): -27.1110 -27.1110 -27.1109 -27.1109 -26.7426 -26.7426 -26.7425 -26.7425 -10.8710 -10.8710 -10.8709 -10.8709 -10.2538 -10.2538 -10.2535 -10.2535 -8.4945 -8.4945 -8.4933 -8.4933 -7.7963 -7.7963 -7.7963 -7.7963 -7.2988 -7.2988 -7.2978 -7.2978 -6.3698 -6.3698 -6.3695 -6.3695 -6.0136 -6.0136 -6.0136 -6.0136 -5.2709 -5.2709 -5.2706 -5.2706 1.6936 1.6936 1.6951 1.6951 1.9530 1.9530 1.9548 1.9548 2.4370 2.4370 2.4410 2.4410 k = 0.1500-0.0000 0.3323 ( 4914 PWs) bands (ev): -27.1106 -27.1106 -27.1105 -27.1105 -26.7423 -26.7423 -26.7422 -26.7422 -10.8782 -10.8782 -10.8781 -10.8781 -10.2590 -10.2590 -10.2587 -10.2587 -8.4918 -8.4918 -8.4905 -8.4905 -7.7992 -7.7992 -7.7992 -7.7992 -7.3033 -7.3033 -7.3022 -7.3022 -6.3675 -6.3675 -6.3672 -6.3672 -6.0050 -6.0050 -6.0049 -6.0049 -5.2644 -5.2644 -5.2641 -5.2641 1.6888 1.6888 1.6905 1.6905 1.9637 1.9637 1.9654 1.9654 2.4513 2.4513 2.4554 2.4554 k = 0.1625-0.0000 0.3323 ( 4914 PWs) bands (ev): -27.1103 -27.1103 -27.1102 -27.1102 -26.7420 -26.7420 -26.7419 -26.7419 -10.8858 -10.8858 -10.8857 -10.8857 -10.2645 -10.2645 -10.2642 -10.2642 -8.4890 -8.4890 -8.4877 -8.4877 -7.8022 -7.8022 -7.8021 -7.8021 -7.3080 -7.3080 -7.3068 -7.3068 -6.3652 -6.3652 -6.3648 -6.3648 -5.9960 -5.9960 -5.9959 -5.9959 -5.2576 -5.2576 -5.2572 -5.2572 1.6826 1.6826 1.6845 1.6845 1.9765 1.9765 1.9781 1.9781 2.4664 2.4664 2.4707 2.4707 k = 0.1750-0.0000 0.3323 ( 4916 PWs) bands (ev): -27.1098 -27.1098 -27.1098 -27.1098 -26.7417 -26.7417 -26.7416 -26.7416 -10.8938 -10.8938 -10.8937 -10.8937 -10.2703 -10.2703 -10.2700 -10.2700 -8.4861 -8.4861 -8.4846 -8.4846 -7.8052 -7.8052 -7.8051 -7.8051 -7.3128 -7.3128 -7.3115 -7.3115 -6.3628 -6.3628 -6.3624 -6.3624 -5.9866 -5.9866 -5.9865 -5.9865 -5.2505 -5.2505 -5.2501 -5.2501 1.6751 1.6751 1.6772 1.6772 1.9911 1.9911 1.9926 1.9926 2.4823 2.4823 2.4867 2.4867 k = 0.1875-0.0000 0.3323 ( 4928 PWs) bands (ev): -27.1094 -27.1094 -27.1093 -27.1093 -26.7414 -26.7414 -26.7413 -26.7413 -10.9022 -10.9022 -10.9021 -10.9021 -10.2764 -10.2764 -10.2760 -10.2760 -8.4830 -8.4830 -8.4815 -8.4815 -7.8083 -7.8083 -7.8082 -7.8082 -7.3177 -7.3177 -7.3163 -7.3163 -6.3604 -6.3604 -6.3600 -6.3600 -5.9770 -5.9770 -5.9770 -5.9770 -5.2432 -5.2432 -5.2428 -5.2428 1.6665 1.6665 1.6688 1.6688 2.0075 2.0075 2.0089 2.0089 2.4988 2.4988 2.5033 2.5033 k = 0.2000-0.0000 0.3323 ( 4934 PWs) bands (ev): -27.1090 -27.1090 -27.1089 -27.1089 -26.7411 -26.7411 -26.7410 -26.7410 -10.9107 -10.9107 -10.9106 -10.9106 -10.2826 -10.2826 -10.2822 -10.2822 -8.4799 -8.4799 -8.4782 -8.4782 -7.8113 -7.8113 -7.8112 -7.8112 -7.3226 -7.3226 -7.3212 -7.3212 -6.3579 -6.3579 -6.3575 -6.3575 -5.9673 -5.9673 -5.9672 -5.9672 -5.2357 -5.2357 -5.2353 -5.2353 1.6568 1.6568 1.6593 1.6593 2.0255 2.0255 2.0268 2.0268 2.5158 2.5158 2.5204 2.5204 k = 0.2125-0.0000 0.3323 ( 4930 PWs) bands (ev): -27.1085 -27.1085 -27.1085 -27.1085 -26.7407 -26.7407 -26.7406 -26.7406 -10.9195 -10.9195 -10.9194 -10.9194 -10.2890 -10.2890 -10.2886 -10.2886 -8.4766 -8.4766 -8.4748 -8.4748 -7.8143 -7.8143 -7.8142 -7.8142 -7.3275 -7.3275 -7.3260 -7.3260 -6.3555 -6.3555 -6.3550 -6.3550 -5.9574 -5.9574 -5.9574 -5.9574 -5.2281 -5.2281 -5.2277 -5.2277 1.6464 1.6464 1.6490 1.6490 2.0449 2.0449 2.0461 2.0461 2.5333 2.5333 2.5380 2.5380 k = 0.2250-0.0000 0.3323 ( 4930 PWs) bands (ev): -27.1081 -27.1081 -27.1080 -27.1080 -26.7404 -26.7404 -26.7403 -26.7403 -10.9284 -10.9284 -10.9283 -10.9283 -10.2955 -10.2955 -10.2950 -10.2950 -8.4732 -8.4732 -8.4714 -8.4714 -7.8172 -7.8172 -7.8171 -7.8171 -7.3324 -7.3324 -7.3309 -7.3309 -6.3531 -6.3531 -6.3526 -6.3526 -5.9476 -5.9476 -5.9475 -5.9475 -5.2205 -5.2205 -5.2200 -5.2200 1.6353 1.6353 1.6380 1.6380 2.0654 2.0654 2.0665 2.0665 2.5512 2.5512 2.5560 2.5560 k = 0.2375-0.0000 0.3323 ( 4920 PWs) bands (ev): -27.1076 -27.1076 -27.1075 -27.1075 -26.7400 -26.7400 -26.7399 -26.7399 -10.9374 -10.9374 -10.9373 -10.9373 -10.3020 -10.3020 -10.3016 -10.3016 -8.4698 -8.4698 -8.4679 -8.4679 -7.8200 -7.8200 -7.8199 -7.8199 -7.3373 -7.3373 -7.3356 -7.3356 -6.3507 -6.3507 -6.3502 -6.3502 -5.9377 -5.9377 -5.9377 -5.9377 -5.2128 -5.2128 -5.2124 -5.2124 1.6237 1.6237 1.6265 1.6265 2.0869 2.0869 2.0879 2.0879 2.5694 2.5694 2.5741 2.5741 k = 0.2500-0.0000 0.3323 ( 4914 PWs) bands (ev): -27.1072 -27.1072 -27.1071 -27.1071 -26.7397 -26.7397 -26.7396 -26.7396 -10.9465 -10.9465 -10.9464 -10.9464 -10.3086 -10.3086 -10.3082 -10.3082 -8.4664 -8.4664 -8.4644 -8.4644 -7.8228 -7.8228 -7.8227 -7.8227 -7.3420 -7.3420 -7.3403 -7.3403 -6.3484 -6.3484 -6.3478 -6.3478 -5.9280 -5.9280 -5.9279 -5.9279 -5.2052 -5.2052 -5.2048 -5.2048 1.6118 1.6118 1.6147 1.6147 2.1092 2.1092 2.1101 2.1101 2.5876 2.5876 2.5924 2.5924 k = 0.2625-0.0000 0.3323 ( 4910 PWs) bands (ev): -27.1067 -27.1067 -27.1066 -27.1066 -26.7393 -26.7393 -26.7392 -26.7392 -10.9555 -10.9555 -10.9554 -10.9554 -10.3152 -10.3152 -10.3148 -10.3148 -8.4630 -8.4630 -8.4609 -8.4609 -7.8254 -7.8254 -7.8253 -7.8253 -7.3467 -7.3467 -7.3449 -7.3449 -6.3461 -6.3461 -6.3455 -6.3455 -5.9184 -5.9184 -5.9183 -5.9183 -5.1977 -5.1977 -5.1972 -5.1972 1.5997 1.5997 1.6026 1.6026 2.1320 2.1320 2.1329 2.1329 2.6059 2.6059 2.6108 2.6108 k = 0.2750-0.0000 0.3323 ( 4910 PWs) bands (ev): -27.1062 -27.1062 -27.1061 -27.1061 -26.7390 -26.7390 -26.7389 -26.7389 -10.9644 -10.9644 -10.9643 -10.9643 -10.3218 -10.3218 -10.3213 -10.3213 -8.4596 -8.4596 -8.4574 -8.4574 -7.8280 -7.8280 -7.8278 -7.8278 -7.3512 -7.3512 -7.3493 -7.3493 -6.3439 -6.3439 -6.3433 -6.3433 -5.9091 -5.9091 -5.9090 -5.9090 -5.1904 -5.1904 -5.1898 -5.1898 1.5875 1.5875 1.5905 1.5905 2.1552 2.1552 2.1560 2.1560 2.6242 2.6242 2.6290 2.6290 k = 0.2875-0.0000 0.3323 ( 4910 PWs) bands (ev): -27.1058 -27.1058 -27.1057 -27.1057 -26.7386 -26.7386 -26.7385 -26.7385 -10.9733 -10.9733 -10.9732 -10.9732 -10.3282 -10.3282 -10.3278 -10.3278 -8.4562 -8.4562 -8.4540 -8.4540 -7.8303 -7.8303 -7.8302 -7.8302 -7.3555 -7.3555 -7.3536 -7.3536 -6.3418 -6.3418 -6.3411 -6.3411 -5.9000 -5.9000 -5.8999 -5.8999 -5.1832 -5.1832 -5.1826 -5.1826 1.5754 1.5754 1.5783 1.5783 2.1786 2.1786 2.1793 2.1793 2.6422 2.6422 2.6471 2.6471 k = 0.3000-0.0000 0.3323 ( 4910 PWs) bands (ev): -27.1053 -27.1053 -27.1052 -27.1052 -26.7383 -26.7383 -26.7382 -26.7382 -10.9819 -10.9819 -10.9818 -10.9818 -10.3346 -10.3346 -10.3341 -10.3341 -8.4528 -8.4528 -8.4506 -8.4506 -7.8326 -7.8326 -7.8325 -7.8325 -7.3597 -7.3597 -7.3577 -7.3577 -6.3397 -6.3397 -6.3391 -6.3391 -5.8912 -5.8912 -5.8911 -5.8911 -5.1762 -5.1762 -5.1756 -5.1756 1.5633 1.5633 1.5663 1.5663 2.2019 2.2019 2.2026 2.2026 2.6600 2.6600 2.6649 2.6649 k = 0.3125-0.0000 0.3323 ( 4912 PWs) bands (ev): -27.1049 -27.1049 -27.1048 -27.1048 -26.7380 -26.7380 -26.7379 -26.7379 -10.9903 -10.9903 -10.9902 -10.9902 -10.3407 -10.3407 -10.3403 -10.3403 -8.4496 -8.4496 -8.4473 -8.4473 -7.8347 -7.8347 -7.8346 -7.8346 -7.3636 -7.3636 -7.3616 -7.3616 -6.3378 -6.3378 -6.3371 -6.3371 -5.8828 -5.8828 -5.8827 -5.8827 -5.1695 -5.1695 -5.1689 -5.1689 1.5516 1.5516 1.5546 1.5546 2.2250 2.2250 2.2257 2.2257 2.6774 2.6774 2.6823 2.6823 k = 0.3250-0.0000 0.3323 ( 4908 PWs) bands (ev): -27.1045 -27.1045 -27.1044 -27.1044 -26.7377 -26.7377 -26.7376 -26.7376 -10.9984 -10.9984 -10.9983 -10.9983 -10.3467 -10.3467 -10.3462 -10.3462 -8.4464 -8.4464 -8.4441 -8.4441 -7.8366 -7.8366 -7.8365 -7.8365 -7.3674 -7.3674 -7.3653 -7.3653 -6.3359 -6.3359 -6.3353 -6.3353 -5.8747 -5.8747 -5.8746 -5.8746 -5.1630 -5.1630 -5.1624 -5.1624 1.5401 1.5401 1.5431 1.5431 2.2478 2.2478 2.2485 2.2485 2.6943 2.6943 2.6991 2.6991 k = 0.3375-0.0000 0.3323 ( 4908 PWs) bands (ev): -27.1041 -27.1041 -27.1040 -27.1040 -26.7374 -26.7374 -26.7373 -26.7373 -11.0062 -11.0062 -11.0061 -11.0061 -10.3524 -10.3524 -10.3519 -10.3519 -8.4434 -8.4434 -8.4410 -8.4410 -7.8385 -7.8385 -7.8383 -7.8383 -7.3709 -7.3709 -7.3688 -7.3688 -6.3342 -6.3342 -6.3335 -6.3335 -5.8671 -5.8671 -5.8670 -5.8670 -5.1569 -5.1569 -5.1563 -5.1563 1.5291 1.5291 1.5321 1.5321 2.2700 2.2700 2.2706 2.2706 2.7105 2.7105 2.7153 2.7154 k = 0.3500-0.0000 0.3323 ( 4912 PWs) bands (ev): -27.1037 -27.1037 -27.1036 -27.1036 -26.7371 -26.7371 -26.7370 -26.7370 -11.0136 -11.0136 -11.0135 -11.0135 -10.3579 -10.3579 -10.3574 -10.3574 -8.4405 -8.4405 -8.4380 -8.4380 -7.8401 -7.8401 -7.8400 -7.8400 -7.3742 -7.3742 -7.3721 -7.3721 -6.3326 -6.3326 -6.3319 -6.3319 -5.8600 -5.8600 -5.8599 -5.8599 -5.1511 -5.1511 -5.1505 -5.1505 1.5186 1.5186 1.5216 1.5216 2.2914 2.2914 2.2920 2.2920 2.7260 2.7260 2.7308 2.7308 k = 0.3625-0.0000 0.3323 ( 4904 PWs) bands (ev): -27.1033 -27.1033 -27.1032 -27.1032 -26.7368 -26.7368 -26.7367 -26.7367 -11.0206 -11.0206 -11.0205 -11.0205 -10.3631 -10.3631 -10.3625 -10.3625 -8.4377 -8.4377 -8.4352 -8.4352 -7.8416 -7.8416 -7.8415 -7.8415 -7.3772 -7.3772 -7.3751 -7.3751 -6.3311 -6.3311 -6.3303 -6.3303 -5.8533 -5.8533 -5.8532 -5.8532 -5.1457 -5.1457 -5.1451 -5.1451 1.5086 1.5086 1.5116 1.5116 2.3118 2.3118 2.3124 2.3124 2.7407 2.7407 2.7455 2.7455 k = 0.3750-0.0000 0.3323 ( 4908 PWs) bands (ev): -27.1030 -27.1030 -27.1029 -27.1029 -26.7365 -26.7365 -26.7364 -26.7364 -11.0271 -11.0271 -11.0270 -11.0270 -10.3679 -10.3679 -10.3674 -10.3674 -8.4351 -8.4351 -8.4326 -8.4326 -7.8430 -7.8430 -7.8429 -7.8429 -7.3800 -7.3800 -7.3779 -7.3779 -6.3297 -6.3297 -6.3289 -6.3289 -5.8472 -5.8472 -5.8471 -5.8471 -5.1408 -5.1408 -5.1401 -5.1401 1.4993 1.4993 1.5023 1.5023 2.3312 2.3312 2.3317 2.3317 2.7545 2.7545 2.7593 2.7593 k = 0.3875-0.0000 0.3323 ( 4912 PWs) bands (ev): -27.1027 -27.1027 -27.1026 -27.1026 -26.7363 -26.7363 -26.7362 -26.7362 -11.0331 -11.0331 -11.0330 -11.0330 -10.3723 -10.3723 -10.3718 -10.3718 -8.4327 -8.4327 -8.4302 -8.4302 -7.8442 -7.8442 -7.8441 -7.8441 -7.3826 -7.3826 -7.3804 -7.3804 -6.3284 -6.3284 -6.3277 -6.3277 -5.8416 -5.8416 -5.8415 -5.8415 -5.1362 -5.1362 -5.1355 -5.1355 1.4907 1.4907 1.4937 1.4937 2.3493 2.3493 2.3498 2.3498 2.7672 2.7672 2.7720 2.7720 k = 0.4000-0.0000 0.3323 ( 4904 PWs) bands (ev): -27.1024 -27.1024 -27.1023 -27.1023 -26.7361 -26.7361 -26.7360 -26.7360 -11.0385 -11.0385 -11.0384 -11.0384 -10.3764 -10.3764 -10.3758 -10.3758 -8.4306 -8.4306 -8.4280 -8.4280 -7.8453 -7.8453 -7.8452 -7.8452 -7.3849 -7.3849 -7.3827 -7.3827 -6.3273 -6.3273 -6.3265 -6.3265 -5.8365 -5.8365 -5.8364 -5.8364 -5.1320 -5.1320 -5.1313 -5.1313 1.4829 1.4829 1.4859 1.4859 2.3659 2.3659 2.3664 2.3664 2.7789 2.7789 2.7836 2.7837 k = 0.4125-0.0000 0.3323 ( 4906 PWs) bands (ev): -27.1021 -27.1021 -27.1020 -27.1020 -26.7359 -26.7359 -26.7358 -26.7358 -11.0435 -11.0435 -11.0433 -11.0433 -10.3800 -10.3800 -10.3795 -10.3795 -8.4286 -8.4286 -8.4260 -8.4260 -7.8462 -7.8462 -7.8461 -7.8461 -7.3869 -7.3869 -7.3847 -7.3847 -6.3263 -6.3263 -6.3255 -6.3255 -5.8320 -5.8320 -5.8319 -5.8319 -5.1283 -5.1283 -5.1276 -5.1276 1.4758 1.4758 1.4788 1.4788 2.3810 2.3810 2.3814 2.3814 2.7894 2.7894 2.7941 2.7941 k = 0.4250-0.0000 0.3323 ( 4908 PWs) bands (ev): -27.1019 -27.1019 -27.1018 -27.1018 -26.7357 -26.7357 -26.7356 -26.7356 -11.0478 -11.0478 -11.0476 -11.0476 -10.3832 -10.3832 -10.3827 -10.3827 -8.4269 -8.4269 -8.4242 -8.4242 -7.8470 -7.8470 -7.8469 -7.8469 -7.3887 -7.3887 -7.3864 -7.3864 -6.3254 -6.3254 -6.3246 -6.3246 -5.8281 -5.8281 -5.8280 -5.8280 -5.1251 -5.1251 -5.1244 -5.1244 1.4696 1.4696 1.4727 1.4727 2.3943 2.3943 2.3948 2.3948 2.7986 2.7986 2.8033 2.8033 k = 0.4375-0.0000 0.3323 ( 4910 PWs) bands (ev): -27.1017 -27.1017 -27.1016 -27.1016 -26.7356 -26.7356 -26.7355 -26.7355 -11.0514 -11.0514 -11.0513 -11.0513 -10.3859 -10.3859 -10.3854 -10.3854 -8.4254 -8.4254 -8.4227 -8.4227 -7.8477 -7.8477 -7.8476 -7.8476 -7.3902 -7.3902 -7.3879 -7.3879 -6.3246 -6.3246 -6.3238 -6.3238 -5.8247 -5.8247 -5.8246 -5.8246 -5.1223 -5.1223 -5.1216 -5.1216 1.4643 1.4643 1.4673 1.4673 2.4058 2.4058 2.4063 2.4063 2.8065 2.8065 2.8112 2.8112 k = 0.4500-0.0000 0.3323 ( 4912 PWs) bands (ev): -27.1015 -27.1015 -27.1014 -27.1014 -26.7354 -26.7354 -26.7353 -26.7353 -11.0545 -11.0545 -11.0544 -11.0544 -10.3882 -10.3882 -10.3877 -10.3877 -8.4242 -8.4242 -8.4215 -8.4215 -7.8483 -7.8483 -7.8482 -7.8482 -7.3914 -7.3914 -7.3891 -7.3891 -6.3240 -6.3240 -6.3232 -6.3232 -5.8220 -5.8220 -5.8219 -5.8219 -5.1201 -5.1201 -5.1193 -5.1193 1.4600 1.4600 1.4630 1.4630 2.4154 2.4154 2.4158 2.4158 2.8131 2.8131 2.8178 2.8178 k = 0.4625-0.0000 0.3323 ( 4906 PWs) bands (ev): -27.1014 -27.1014 -27.1013 -27.1013 -26.7353 -26.7353 -26.7352 -26.7352 -11.0569 -11.0569 -11.0568 -11.0568 -10.3900 -10.3900 -10.3894 -10.3894 -8.4232 -8.4232 -8.4205 -8.4205 -7.8487 -7.8487 -7.8486 -7.8486 -7.3923 -7.3923 -7.3900 -7.3900 -6.3235 -6.3235 -6.3227 -6.3227 -5.8199 -5.8199 -5.8197 -5.8197 -5.1183 -5.1183 -5.1176 -5.1176 1.4565 1.4565 1.4595 1.4595 2.4229 2.4229 2.4234 2.4234 2.8182 2.8182 2.8229 2.8229 k = 0.4750-0.0000 0.3323 ( 4908 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7353 -26.7353 -26.7352 -26.7352 -11.0586 -11.0586 -11.0585 -11.0585 -10.3912 -10.3912 -10.3907 -10.3907 -8.4225 -8.4225 -8.4198 -8.4198 -7.8490 -7.8490 -7.8489 -7.8489 -7.3930 -7.3930 -7.3907 -7.3907 -6.3232 -6.3232 -6.3224 -6.3224 -5.8183 -5.8183 -5.8182 -5.8182 -5.1170 -5.1170 -5.1163 -5.1163 1.4541 1.4541 1.4571 1.4571 2.4284 2.4284 2.4288 2.4288 2.8219 2.8219 2.8266 2.8266 k = 0.4875-0.0000 0.3323 ( 4912 PWs) bands (ev): -27.1013 -27.1013 -27.1012 -27.1012 -26.7352 -26.7352 -26.7351 -26.7351 -11.0596 -11.0596 -11.0595 -11.0595 -10.3920 -10.3920 -10.3915 -10.3915 -8.4221 -8.4221 -8.4194 -8.4194 -7.8492 -7.8492 -7.8491 -7.8491 -7.3934 -7.3934 -7.3911 -7.3911 -6.3230 -6.3230 -6.3222 -6.3222 -5.8174 -5.8174 -5.8173 -5.8173 -5.1163 -5.1163 -5.1155 -5.1155 1.4526 1.4526 1.4556 1.4556 2.4317 2.4317 2.4321 2.4321 2.8241 2.8241 2.8288 2.8288 k = 0.5000-0.0000 0.3323 ( 4908 PWs) bands (ev): -27.1012 -27.1012 -27.1011 -27.1011 -26.7352 -26.7352 -26.7351 -26.7351 -11.0600 -11.0600 -11.0598 -11.0598 -10.3923 -10.3923 -10.3917 -10.3917 -8.4219 -8.4219 -8.4192 -8.4192 -7.8492 -7.8492 -7.8491 -7.8491 -7.3935 -7.3935 -7.3912 -7.3912 -6.3229 -6.3229 -6.3221 -6.3221 -5.8171 -5.8171 -5.8170 -5.8170 -5.1160 -5.1160 -5.1153 -5.1153 1.4521 1.4521 1.4551 1.4551 2.4327 2.4327 2.4332 2.4332 2.8249 2.8249 2.8296 2.8296 Writing output data file NO.save init_run : 0.16s CPU 0.27s WALL ( 1 calls) electrons : 107.88s CPU 109.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 107.87s CPU 109.57s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 289 calls) cegterg : 97.74s CPU 99.02s WALL ( 290 calls) Called by sum_band: Called by *egterg: h_psi : 60.34s CPU 61.32s WALL ( 4192 calls) s_psi : 2.26s CPU 2.24s WALL ( 4192 calls) g_psi : 0.16s CPU 0.21s WALL ( 3613 calls) cdiaghg : 29.85s CPU 30.24s WALL ( 3902 calls) cegterg:over : 5.10s CPU 5.06s WALL ( 3613 calls) cegterg:upda : 3.90s CPU 3.95s WALL ( 3613 calls) cegterg:last : 2.46s CPU 2.55s WALL ( 868 calls) cdiaghg:chol : 1.68s CPU 1.73s WALL ( 3902 calls) cdiaghg:inve : 1.21s CPU 1.17s WALL ( 3902 calls) cdiaghg:para : 1.90s CPU 1.84s WALL ( 7804 calls) Called by h_psi: h_psi:vloc : 54.28s CPU 55.19s WALL ( 4192 calls) h_psi:vnl : 5.83s CPU 5.93s WALL ( 4192 calls) add_vuspsi : 2.20s CPU 2.31s WALL ( 4192 calls) General routines calbec : 3.62s CPU 3.60s WALL ( 4192 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 50.82s CPU 51.63s WALL ( 607976 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.19s WALL ( 578 calls) Parallel routines fft_scatter : 18.80s CPU 19.50s WALL ( 607999 calls) PWSCF : 2m 1.95s CPU 2m18.46s WALL This run was terminated on: 20:59:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=