Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:54:55 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: ./NaHO.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 30 24 7 1241 923 147 Max 31 25 8 1248 942 152 Sum 1085 885 261 44739 33563 5385 bravais-lattice index = 14 lattice parameter (alat) = 6.4780 a.u. unit-cell volume = 453.4567 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.477981 celldm(2)= 1.001750 celldm(3)= 1.712832 celldm(4)= 0.234272 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 1.001750 0.000000 ) a(3) = ( 0.000000 0.401269 1.665166 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.998253 -0.240557 ) b(3) = ( 0.000000 0.000000 0.600541 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 347 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 2) = ( 0.0000000 0.0000000 0.0107239), wk = 0.0028818 k( 3) = ( 0.0000000 0.0000000 0.0214479), wk = 0.0028818 k( 4) = ( 0.0000000 0.0000000 0.0321718), wk = 0.0028818 k( 5) = ( 0.0000000 0.0000000 0.0428958), wk = 0.0028818 k( 6) = ( 0.0000000 0.0000000 0.0536197), wk = 0.0028818 k( 7) = ( 0.0000000 0.0000000 0.0643437), wk = 0.0028818 k( 8) = ( 0.0000000 0.0000000 0.0750676), wk = 0.0028818 k( 9) = ( 0.0000000 0.0000000 0.0857916), wk = 0.0028818 k( 10) = ( 0.0000000 0.0000000 0.0965155), wk = 0.0028818 k( 11) = ( 0.0000000 0.0000000 0.1072394), wk = 0.0028818 k( 12) = ( 0.0000000 0.0000000 0.1179634), wk = 0.0028818 k( 13) = ( 0.0000000 0.0000000 0.1286873), wk = 0.0028818 k( 14) = ( 0.0000000 0.0000000 0.1394113), wk = 0.0028818 k( 15) = ( 0.0000000 0.0000000 0.1501352), wk = 0.0028818 k( 16) = ( 0.0000000 0.0000000 0.1608592), wk = 0.0028818 k( 17) = ( 0.0000000 0.0000000 0.1715831), wk = 0.0028818 k( 18) = ( 0.0000000 0.0000000 0.1823071), wk = 0.0028818 k( 19) = ( 0.0000000 0.0000000 0.1930310), wk = 0.0028818 k( 20) = ( 0.0000000 0.0000000 0.2037549), wk = 0.0028818 k( 21) = ( 0.0000000 0.0000000 0.2144789), wk = 0.0028818 k( 22) = ( 0.0000000 0.0000000 0.2252028), wk = 0.0028818 k( 23) = ( 0.0000000 0.0000000 0.2359268), wk = 0.0028818 k( 24) = ( 0.0000000 0.0000000 0.2466507), wk = 0.0028818 k( 25) = ( 0.0000000 0.0000000 0.2573747), wk = 0.0028818 k( 26) = ( 0.0000000 0.0000000 0.2680986), wk = 0.0028818 k( 27) = ( 0.0000000 0.0000000 0.2788226), wk = 0.0028818 k( 28) = ( 0.0000000 0.0000000 0.2895465), wk = 0.0028818 k( 29) = ( 0.0000000 0.0000000 0.3002704), wk = 0.0028818 k( 30) = ( 0.0000000 0.0000000 0.3002704), wk = 0.0028818 k( 31) = ( 0.0000000 0.0108512 0.3002704), wk = 0.0028818 k( 32) = ( 0.0000000 0.0217025 0.3002704), wk = 0.0028818 k( 33) = ( 0.0000000 0.0325537 0.3002704), wk = 0.0028818 k( 34) = ( 0.0000000 0.0434050 0.3002704), wk = 0.0028818 k( 35) = ( 0.0000000 0.0542562 0.3002704), wk = 0.0028818 k( 36) = ( 0.0000000 0.0651075 0.3002704), wk = 0.0028818 k( 37) = ( 0.0000000 0.0759587 0.3002704), wk = 0.0028818 k( 38) = ( 0.0000000 0.0868100 0.3002704), wk = 0.0028818 k( 39) = ( 0.0000000 0.0976612 0.3002704), wk = 0.0028818 k( 40) = ( 0.0000000 0.1085124 0.3002704), wk = 0.0028818 k( 41) = ( 0.0000000 0.1193637 0.3002704), wk = 0.0028818 k( 42) = ( 0.0000000 0.1302149 0.3002704), wk = 0.0028818 k( 43) = ( 0.0000000 0.1410662 0.3002704), wk = 0.0028818 k( 44) = ( 0.0000000 0.1519174 0.3002704), wk = 0.0028818 k( 45) = ( 0.0000000 0.1627687 0.3002704), wk = 0.0028818 k( 46) = ( 0.0000000 0.1736199 0.3002704), wk = 0.0028818 k( 47) = ( 0.0000000 0.1844712 0.3002704), wk = 0.0028818 k( 48) = ( 0.0000000 0.1953224 0.3002704), wk = 0.0028818 k( 49) = ( 0.0000000 0.2061736 0.3002704), wk = 0.0028818 k( 50) = ( 0.0000000 0.2170249 0.3002704), wk = 0.0028818 k( 51) = ( 0.0000000 0.2278761 0.3002704), wk = 0.0028818 k( 52) = ( 0.0000000 0.2387274 0.3002704), wk = 0.0028818 k( 53) = ( 0.0000000 0.2495786 0.3002704), wk = 0.0028818 k( 54) = ( 0.0000000 0.2604299 0.3002704), wk = 0.0028818 k( 55) = ( 0.0000000 0.2712811 0.3002704), wk = 0.0028818 k( 56) = ( 0.0000000 0.2821324 0.3002704), wk = 0.0028818 k( 57) = ( 0.0000000 0.2929836 0.3002704), wk = 0.0028818 k( 58) = ( 0.0000000 0.3038348 0.3002704), wk = 0.0028818 k( 59) = ( 0.0000000 0.3146861 0.3002704), wk = 0.0028818 k( 60) = ( 0.0000000 0.3255373 0.3002704), wk = 0.0028818 k( 61) = ( 0.0000000 0.3363886 0.3002704), wk = 0.0028818 k( 62) = ( 0.0000000 0.3472398 0.3002704), wk = 0.0028818 k( 63) = ( 0.0000000 0.3580911 0.3002704), wk = 0.0028818 k( 64) = ( 0.0000000 0.3689423 0.3002704), wk = 0.0028818 k( 65) = ( 0.0000000 0.3797936 0.3002704), wk = 0.0028818 k( 66) = ( 0.0000000 0.3906448 0.3002704), wk = 0.0028818 k( 67) = ( 0.0000000 0.4014960 0.3002704), wk = 0.0028818 k( 68) = ( 0.0000000 0.4123473 0.3002704), wk = 0.0028818 k( 69) = ( 0.0000000 0.4231985 0.3002704), wk = 0.0028818 k( 70) = ( 0.0000000 0.4340498 0.3002704), wk = 0.0028818 k( 71) = ( 0.0000000 0.4449010 0.3002704), wk = 0.0028818 k( 72) = ( 0.0000000 0.4557523 0.3002704), wk = 0.0028818 k( 73) = ( 0.0000000 0.4557523 0.3002704), wk = 0.0028818 k( 74) = ( 0.0000000 0.4593668 0.2902472), wk = 0.0028818 k( 75) = ( 0.0000000 0.4629813 0.2802240), wk = 0.0028818 k( 76) = ( 0.0000000 0.4665958 0.2702008), wk = 0.0028818 k( 77) = ( 0.0000000 0.4702103 0.2601776), wk = 0.0028818 k( 78) = ( 0.0000000 0.4738248 0.2501544), wk = 0.0028818 k( 79) = ( 0.0000000 0.4774393 0.2401311), wk = 0.0028818 k( 80) = ( 0.0000000 0.4810538 0.2301079), wk = 0.0028818 k( 81) = ( 0.0000000 0.4846683 0.2200847), wk = 0.0028818 k( 82) = ( 0.0000000 0.4882829 0.2100615), wk = 0.0028818 k( 83) = ( 0.0000000 0.4918974 0.2000383), wk = 0.0028818 k( 84) = ( 0.0000000 0.4955119 0.1900150), wk = 0.0028818 k( 85) = ( 0.0000000 0.4991264 0.1799918), wk = 0.0028818 k( 86) = ( 0.0000000 0.4991264 0.1799918), wk = 0.0028818 k( 87) = ( 0.0108696 0.4991264 0.1799918), wk = 0.0028818 k( 88) = ( 0.0217391 0.4991264 0.1799918), wk = 0.0028818 k( 89) = ( 0.0326087 0.4991264 0.1799918), wk = 0.0028818 k( 90) = ( 0.0434783 0.4991264 0.1799918), wk = 0.0028818 k( 91) = ( 0.0543478 0.4991264 0.1799918), wk = 0.0028818 k( 92) = ( 0.0652174 0.4991264 0.1799918), wk = 0.0028818 k( 93) = ( 0.0760870 0.4991264 0.1799918), wk = 0.0028818 k( 94) = ( 0.0869565 0.4991264 0.1799918), wk = 0.0028818 k( 95) = ( 0.0978261 0.4991264 0.1799918), wk = 0.0028818 k( 96) = ( 0.1086957 0.4991264 0.1799918), wk = 0.0028818 k( 97) = ( 0.1195652 0.4991264 0.1799918), wk = 0.0028818 k( 98) = ( 0.1304348 0.4991264 0.1799918), wk = 0.0028818 k( 99) = ( 0.1413043 0.4991264 0.1799918), wk = 0.0028818 k( 100) = ( 0.1521739 0.4991264 0.1799918), wk = 0.0028818 k( 101) = ( 0.1630435 0.4991264 0.1799918), wk = 0.0028818 k( 102) = ( 0.1739130 0.4991264 0.1799918), wk = 0.0028818 k( 103) = ( 0.1847826 0.4991264 0.1799918), wk = 0.0028818 k( 104) = ( 0.1956522 0.4991264 0.1799918), wk = 0.0028818 k( 105) = ( 0.2065217 0.4991264 0.1799918), wk = 0.0028818 k( 106) = ( 0.2173913 0.4991264 0.1799918), wk = 0.0028818 k( 107) = ( 0.2282609 0.4991264 0.1799918), wk = 0.0028818 k( 108) = ( 0.2391304 0.4991264 0.1799918), wk = 0.0028818 k( 109) = ( 0.2500000 0.4991264 0.1799918), wk = 0.0028818 k( 110) = ( 0.2608696 0.4991264 0.1799918), wk = 0.0028818 k( 111) = ( 0.2717391 0.4991264 0.1799918), wk = 0.0028818 k( 112) = ( 0.2826087 0.4991264 0.1799918), wk = 0.0028818 k( 113) = ( 0.2934783 0.4991264 0.1799918), wk = 0.0028818 k( 114) = ( 0.3043478 0.4991264 0.1799918), wk = 0.0028818 k( 115) = ( 0.3152174 0.4991264 0.1799918), wk = 0.0028818 k( 116) = ( 0.3260870 0.4991264 0.1799918), wk = 0.0028818 k( 117) = ( 0.3369565 0.4991264 0.1799918), wk = 0.0028818 k( 118) = ( 0.3478261 0.4991264 0.1799918), wk = 0.0028818 k( 119) = ( 0.3586956 0.4991264 0.1799918), wk = 0.0028818 k( 120) = ( 0.3695652 0.4991264 0.1799918), wk = 0.0028818 k( 121) = ( 0.3804348 0.4991264 0.1799918), wk = 0.0028818 k( 122) = ( 0.3913044 0.4991264 0.1799918), wk = 0.0028818 k( 123) = ( 0.4021739 0.4991264 0.1799918), wk = 0.0028818 k( 124) = ( 0.4130435 0.4991264 0.1799918), wk = 0.0028818 k( 125) = ( 0.4239130 0.4991264 0.1799918), wk = 0.0028818 k( 126) = ( 0.4347826 0.4991264 0.1799918), wk = 0.0028818 k( 127) = ( 0.4456522 0.4991264 0.1799918), wk = 0.0028818 k( 128) = ( 0.4565217 0.4991264 0.1799918), wk = 0.0028818 k( 129) = ( 0.4673913 0.4991264 0.1799918), wk = 0.0028818 k( 130) = ( 0.4782609 0.4991264 0.1799918), wk = 0.0028818 k( 131) = ( 0.4891304 0.4991264 0.1799918), wk = 0.0028818 k( 132) = ( 0.5000000 0.4991264 0.1799918), wk = 0.0028818 k( 133) = ( 0.5000000 0.4991264 0.1799918), wk = 0.0028818 k( 134) = ( 0.5000000 0.5027409 0.1699686), wk = 0.0028818 k( 135) = ( 0.5000000 0.5063554 0.1599454), wk = 0.0028818 k( 136) = ( 0.5000000 0.5099699 0.1499222), wk = 0.0028818 k( 137) = ( 0.5000000 0.5135844 0.1398990), wk = 0.0028818 k( 138) = ( 0.5000000 0.5171989 0.1298757), wk = 0.0028818 k( 139) = ( 0.5000000 0.5208134 0.1198525), wk = 0.0028818 k( 140) = ( 0.5000000 0.5244280 0.1098293), wk = 0.0028818 k( 141) = ( 0.5000000 0.5280425 0.0998061), wk = 0.0028818 k( 142) = ( 0.5000000 0.5316570 0.0897829), wk = 0.0028818 k( 143) = ( 0.5000000 0.5352715 0.0797596), wk = 0.0028818 k( 144) = ( 0.5000000 0.5388860 0.0697364), wk = 0.0028818 k( 145) = ( 0.5000000 0.5425005 0.0597132), wk = 0.0028818 k( 146) = ( 0.5000000 0.5425005 0.0597132), wk = 0.0028818 k( 147) = ( 0.5000000 0.5399491 0.0491255), wk = 0.0028818 k( 148) = ( 0.5000000 0.5373977 0.0385377), wk = 0.0028818 k( 149) = ( 0.5000000 0.5348462 0.0279499), wk = 0.0028818 k( 150) = ( 0.5000000 0.5322948 0.0173622), wk = 0.0028818 k( 151) = ( 0.5000000 0.5297434 0.0067744), wk = 0.0028818 k( 152) = ( 0.5000000 0.5271920 -0.0038133), wk = 0.0028818 k( 153) = ( 0.5000000 0.5246406 -0.0144011), wk = 0.0028818 k( 154) = ( 0.5000000 0.5220892 -0.0249888), wk = 0.0028818 k( 155) = ( 0.5000000 0.5195377 -0.0355766), wk = 0.0028818 k( 156) = ( 0.5000000 0.5169863 -0.0461643), wk = 0.0028818 k( 157) = ( 0.5000000 0.5144349 -0.0567521), wk = 0.0028818 k( 158) = ( 0.5000000 0.5118835 -0.0673398), wk = 0.0028818 k( 159) = ( 0.5000000 0.5093321 -0.0779276), wk = 0.0028818 k( 160) = ( 0.5000000 0.5067806 -0.0885154), wk = 0.0028818 k( 161) = ( 0.5000000 0.5042292 -0.0991031), wk = 0.0028818 k( 162) = ( 0.5000000 0.5016778 -0.1096909), wk = 0.0028818 k( 163) = ( 0.5000000 0.4991264 -0.1202786), wk = 0.0028818 k( 164) = ( 0.5000000 0.4991264 -0.1202786), wk = 0.0028818 k( 165) = ( 0.4891304 0.4991264 -0.1202786), wk = 0.0028818 k( 166) = ( 0.4782609 0.4991264 -0.1202786), wk = 0.0028818 k( 167) = ( 0.4673913 0.4991264 -0.1202786), wk = 0.0028818 k( 168) = ( 0.4565217 0.4991264 -0.1202786), wk = 0.0028818 k( 169) = ( 0.4456522 0.4991264 -0.1202786), wk = 0.0028818 k( 170) = ( 0.4347826 0.4991264 -0.1202786), wk = 0.0028818 k( 171) = ( 0.4239130 0.4991264 -0.1202786), wk = 0.0028818 k( 172) = ( 0.4130435 0.4991264 -0.1202786), wk = 0.0028818 k( 173) = ( 0.4021739 0.4991264 -0.1202786), wk = 0.0028818 k( 174) = ( 0.3913044 0.4991264 -0.1202786), wk = 0.0028818 k( 175) = ( 0.3804348 0.4991264 -0.1202786), wk = 0.0028818 k( 176) = ( 0.3695652 0.4991264 -0.1202786), wk = 0.0028818 k( 177) = ( 0.3586956 0.4991264 -0.1202786), wk = 0.0028818 k( 178) = ( 0.3478261 0.4991264 -0.1202786), wk = 0.0028818 k( 179) = ( 0.3369565 0.4991264 -0.1202786), wk = 0.0028818 k( 180) = ( 0.3260870 0.4991264 -0.1202786), wk = 0.0028818 k( 181) = ( 0.3152174 0.4991264 -0.1202786), wk = 0.0028818 k( 182) = ( 0.3043478 0.4991264 -0.1202786), wk = 0.0028818 k( 183) = ( 0.2934783 0.4991264 -0.1202786), wk = 0.0028818 k( 184) = ( 0.2826087 0.4991264 -0.1202786), wk = 0.0028818 k( 185) = ( 0.2717391 0.4991264 -0.1202786), wk = 0.0028818 k( 186) = ( 0.2608696 0.4991264 -0.1202786), wk = 0.0028818 k( 187) = ( 0.2500000 0.4991264 -0.1202786), wk = 0.0028818 k( 188) = ( 0.2391304 0.4991264 -0.1202786), wk = 0.0028818 k( 189) = ( 0.2282609 0.4991264 -0.1202786), wk = 0.0028818 k( 190) = ( 0.2173913 0.4991264 -0.1202786), wk = 0.0028818 k( 191) = ( 0.2065217 0.4991264 -0.1202786), wk = 0.0028818 k( 192) = ( 0.1956522 0.4991264 -0.1202786), wk = 0.0028818 k( 193) = ( 0.1847826 0.4991264 -0.1202786), wk = 0.0028818 k( 194) = ( 0.1739130 0.4991264 -0.1202786), wk = 0.0028818 k( 195) = ( 0.1630435 0.4991264 -0.1202786), wk = 0.0028818 k( 196) = ( 0.1521739 0.4991264 -0.1202786), wk = 0.0028818 k( 197) = ( 0.1413043 0.4991264 -0.1202786), wk = 0.0028818 k( 198) = ( 0.1304348 0.4991264 -0.1202786), wk = 0.0028818 k( 199) = ( 0.1195652 0.4991264 -0.1202786), wk = 0.0028818 k( 200) = ( 0.1086957 0.4991264 -0.1202786), wk = 0.0028818 k( 201) = ( 0.0978261 0.4991264 -0.1202786), wk = 0.0028818 k( 202) = ( 0.0869565 0.4991264 -0.1202786), wk = 0.0028818 k( 203) = ( 0.0760870 0.4991264 -0.1202786), wk = 0.0028818 k( 204) = ( 0.0652174 0.4991264 -0.1202786), wk = 0.0028818 k( 205) = ( 0.0543478 0.4991264 -0.1202786), wk = 0.0028818 k( 206) = ( 0.0434783 0.4991264 -0.1202786), wk = 0.0028818 k( 207) = ( 0.0326087 0.4991264 -0.1202786), wk = 0.0028818 k( 208) = ( 0.0217391 0.4991264 -0.1202786), wk = 0.0028818 k( 209) = ( 0.0108696 0.4991264 -0.1202786), wk = 0.0028818 k( 210) = ( 0.0000000 0.4991264 -0.1202786), wk = 0.0028818 k( 211) = ( 0.0000000 0.4991264 -0.1202786), wk = 0.0028818 k( 212) = ( 0.0000000 0.5016778 -0.1096909), wk = 0.0028818 k( 213) = ( 0.0000000 0.5042292 -0.0991031), wk = 0.0028818 k( 214) = ( 0.0000000 0.5067806 -0.0885154), wk = 0.0028818 k( 215) = ( 0.0000000 0.5093321 -0.0779276), wk = 0.0028818 k( 216) = ( 0.0000000 0.5118835 -0.0673398), wk = 0.0028818 k( 217) = ( 0.0000000 0.5144349 -0.0567521), wk = 0.0028818 k( 218) = ( 0.0000000 0.5169863 -0.0461643), wk = 0.0028818 k( 219) = ( 0.0000000 0.5195377 -0.0355766), wk = 0.0028818 k( 220) = ( 0.0000000 0.5220892 -0.0249888), wk = 0.0028818 k( 221) = ( 0.0000000 0.5246406 -0.0144011), wk = 0.0028818 k( 222) = ( 0.0000000 0.5271920 -0.0038133), wk = 0.0028818 k( 223) = ( 0.0000000 0.5297434 0.0067744), wk = 0.0028818 k( 224) = ( 0.0000000 0.5322948 0.0173622), wk = 0.0028818 k( 225) = ( 0.0000000 0.5348462 0.0279499), wk = 0.0028818 k( 226) = ( 0.0000000 0.5373977 0.0385377), wk = 0.0028818 k( 227) = ( 0.0000000 0.5399491 0.0491255), wk = 0.0028818 k( 228) = ( 0.0000000 0.5425005 0.0597132), wk = 0.0028818 k( 229) = ( 0.5000000 0.4557523 0.3002704), wk = 0.0028818 k( 230) = ( 0.5000000 0.4449010 0.3002704), wk = 0.0028818 k( 231) = ( 0.5000000 0.4340498 0.3002704), wk = 0.0028818 k( 232) = ( 0.5000000 0.4231985 0.3002704), wk = 0.0028818 k( 233) = ( 0.5000000 0.4123473 0.3002704), wk = 0.0028818 k( 234) = ( 0.5000000 0.4014960 0.3002704), wk = 0.0028818 k( 235) = ( 0.5000000 0.3906448 0.3002704), wk = 0.0028818 k( 236) = ( 0.5000000 0.3797936 0.3002704), wk = 0.0028818 k( 237) = ( 0.5000000 0.3689423 0.3002704), wk = 0.0028818 k( 238) = ( 0.5000000 0.3580911 0.3002704), wk = 0.0028818 k( 239) = ( 0.5000000 0.3472398 0.3002704), wk = 0.0028818 k( 240) = ( 0.5000000 0.3363886 0.3002704), wk = 0.0028818 k( 241) = ( 0.5000000 0.3255373 0.3002704), wk = 0.0028818 k( 242) = ( 0.5000000 0.3146861 0.3002704), wk = 0.0028818 k( 243) = ( 0.5000000 0.3038348 0.3002704), wk = 0.0028818 k( 244) = ( 0.5000000 0.2929836 0.3002704), wk = 0.0028818 k( 245) = ( 0.5000000 0.2821324 0.3002704), wk = 0.0028818 k( 246) = ( 0.5000000 0.2712811 0.3002704), wk = 0.0028818 k( 247) = ( 0.5000000 0.2604299 0.3002704), wk = 0.0028818 k( 248) = ( 0.5000000 0.2495786 0.3002704), wk = 0.0028818 k( 249) = ( 0.5000000 0.2387274 0.3002704), wk = 0.0028818 k( 250) = ( 0.5000000 0.2278761 0.3002704), wk = 0.0028818 k( 251) = ( 0.5000000 0.2170249 0.3002704), wk = 0.0028818 k( 252) = ( 0.5000000 0.2061736 0.3002704), wk = 0.0028818 k( 253) = ( 0.5000000 0.1953224 0.3002704), wk = 0.0028818 k( 254) = ( 0.5000000 0.1844712 0.3002704), wk = 0.0028818 k( 255) = ( 0.5000000 0.1736199 0.3002704), wk = 0.0028818 k( 256) = ( 0.5000000 0.1627687 0.3002704), wk = 0.0028818 k( 257) = ( 0.5000000 0.1519174 0.3002704), wk = 0.0028818 k( 258) = ( 0.5000000 0.1410662 0.3002704), wk = 0.0028818 k( 259) = ( 0.5000000 0.1302149 0.3002704), wk = 0.0028818 k( 260) = ( 0.5000000 0.1193637 0.3002704), wk = 0.0028818 k( 261) = ( 0.5000000 0.1085124 0.3002704), wk = 0.0028818 k( 262) = ( 0.5000000 0.0976612 0.3002704), wk = 0.0028818 k( 263) = ( 0.5000000 0.0868100 0.3002704), wk = 0.0028818 k( 264) = ( 0.5000000 0.0759587 0.3002704), wk = 0.0028818 k( 265) = ( 0.5000000 0.0651075 0.3002704), wk = 0.0028818 k( 266) = ( 0.5000000 0.0542562 0.3002704), wk = 0.0028818 k( 267) = ( 0.5000000 0.0434050 0.3002704), wk = 0.0028818 k( 268) = ( 0.5000000 0.0325537 0.3002704), wk = 0.0028818 k( 269) = ( 0.5000000 0.0217025 0.3002704), wk = 0.0028818 k( 270) = ( 0.5000000 0.0108512 0.3002704), wk = 0.0028818 k( 271) = ( 0.5000000 -0.0000000 0.3002704), wk = 0.0028818 k( 272) = ( 0.5000000 -0.0000000 0.3002704), wk = 0.0028818 k( 273) = ( 0.5000000 -0.0000000 0.2895465), wk = 0.0028818 k( 274) = ( 0.5000000 -0.0000000 0.2788226), wk = 0.0028818 k( 275) = ( 0.5000000 -0.0000000 0.2680986), wk = 0.0028818 k( 276) = ( 0.5000000 -0.0000000 0.2573747), wk = 0.0028818 k( 277) = ( 0.5000000 -0.0000000 0.2466507), wk = 0.0028818 k( 278) = ( 0.5000000 -0.0000000 0.2359268), wk = 0.0028818 k( 279) = ( 0.5000000 -0.0000000 0.2252028), wk = 0.0028818 k( 280) = ( 0.5000000 -0.0000000 0.2144789), wk = 0.0028818 k( 281) = ( 0.5000000 -0.0000000 0.2037549), wk = 0.0028818 k( 282) = ( 0.5000000 -0.0000000 0.1930310), wk = 0.0028818 k( 283) = ( 0.5000000 -0.0000000 0.1823071), wk = 0.0028818 k( 284) = ( 0.5000000 -0.0000000 0.1715831), wk = 0.0028818 k( 285) = ( 0.5000000 -0.0000000 0.1608592), wk = 0.0028818 k( 286) = ( 0.5000000 -0.0000000 0.1501352), wk = 0.0028818 k( 287) = ( 0.5000000 -0.0000000 0.1394113), wk = 0.0028818 k( 288) = ( 0.5000000 -0.0000000 0.1286873), wk = 0.0028818 k( 289) = ( 0.5000000 -0.0000000 0.1179634), wk = 0.0028818 k( 290) = ( 0.5000000 -0.0000000 0.1072394), wk = 0.0028818 k( 291) = ( 0.5000000 -0.0000000 0.0965155), wk = 0.0028818 k( 292) = ( 0.5000000 -0.0000000 0.0857916), wk = 0.0028818 k( 293) = ( 0.5000000 -0.0000000 0.0750676), wk = 0.0028818 k( 294) = ( 0.5000000 -0.0000000 0.0643437), wk = 0.0028818 k( 295) = ( 0.5000000 -0.0000000 0.0536197), wk = 0.0028818 k( 296) = ( 0.5000000 -0.0000000 0.0428958), wk = 0.0028818 k( 297) = ( 0.5000000 -0.0000000 0.0321718), wk = 0.0028818 k( 298) = ( 0.5000000 -0.0000000 0.0214479), wk = 0.0028818 k( 299) = ( 0.5000000 -0.0000000 0.0107239), wk = 0.0028818 k( 300) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0028818 k( 301) = ( 0.0000000 0.0000000 0.3002704), wk = 0.0028818 k( 302) = ( 0.0108696 -0.0000000 0.3002704), wk = 0.0028818 k( 303) = ( 0.0217391 -0.0000000 0.3002704), wk = 0.0028818 k( 304) = ( 0.0326087 -0.0000000 0.3002704), wk = 0.0028818 k( 305) = ( 0.0434783 -0.0000000 0.3002704), wk = 0.0028818 k( 306) = ( 0.0543478 -0.0000000 0.3002704), wk = 0.0028818 k( 307) = ( 0.0652174 -0.0000000 0.3002704), wk = 0.0028818 k( 308) = ( 0.0760870 -0.0000000 0.3002704), wk = 0.0028818 k( 309) = ( 0.0869565 -0.0000000 0.3002704), wk = 0.0028818 k( 310) = ( 0.0978261 -0.0000000 0.3002704), wk = 0.0028818 k( 311) = ( 0.1086957 -0.0000000 0.3002704), wk = 0.0028818 k( 312) = ( 0.1195652 -0.0000000 0.3002704), wk = 0.0028818 k( 313) = ( 0.1304348 -0.0000000 0.3002704), wk = 0.0028818 k( 314) = ( 0.1413043 -0.0000000 0.3002704), wk = 0.0028818 k( 315) = ( 0.1521739 -0.0000000 0.3002704), wk = 0.0028818 k( 316) = ( 0.1630435 -0.0000000 0.3002704), wk = 0.0028818 k( 317) = ( 0.1739130 -0.0000000 0.3002704), wk = 0.0028818 k( 318) = ( 0.1847826 -0.0000000 0.3002704), wk = 0.0028818 k( 319) = ( 0.1956522 -0.0000000 0.3002704), wk = 0.0028818 k( 320) = ( 0.2065217 -0.0000000 0.3002704), wk = 0.0028818 k( 321) = ( 0.2173913 -0.0000000 0.3002704), wk = 0.0028818 k( 322) = ( 0.2282609 -0.0000000 0.3002704), wk = 0.0028818 k( 323) = ( 0.2391304 -0.0000000 0.3002704), wk = 0.0028818 k( 324) = ( 0.2500000 -0.0000000 0.3002704), wk = 0.0028818 k( 325) = ( 0.2608696 -0.0000000 0.3002704), wk = 0.0028818 k( 326) = ( 0.2717391 -0.0000000 0.3002704), wk = 0.0028818 k( 327) = ( 0.2826087 -0.0000000 0.3002704), wk = 0.0028818 k( 328) = ( 0.2934783 -0.0000000 0.3002704), wk = 0.0028818 k( 329) = ( 0.3043478 -0.0000000 0.3002704), wk = 0.0028818 k( 330) = ( 0.3152174 -0.0000000 0.3002704), wk = 0.0028818 k( 331) = ( 0.3260870 -0.0000000 0.3002704), wk = 0.0028818 k( 332) = ( 0.3369565 -0.0000000 0.3002704), wk = 0.0028818 k( 333) = ( 0.3478261 -0.0000000 0.3002704), wk = 0.0028818 k( 334) = ( 0.3586956 -0.0000000 0.3002704), wk = 0.0028818 k( 335) = ( 0.3695652 -0.0000000 0.3002704), wk = 0.0028818 k( 336) = ( 0.3804348 -0.0000000 0.3002704), wk = 0.0028818 k( 337) = ( 0.3913044 -0.0000000 0.3002704), wk = 0.0028818 k( 338) = ( 0.4021739 -0.0000000 0.3002704), wk = 0.0028818 k( 339) = ( 0.4130435 -0.0000000 0.3002704), wk = 0.0028818 k( 340) = ( 0.4239130 -0.0000000 0.3002704), wk = 0.0028818 k( 341) = ( 0.4347826 -0.0000000 0.3002704), wk = 0.0028818 k( 342) = ( 0.4456522 -0.0000000 0.3002704), wk = 0.0028818 k( 343) = ( 0.4565217 -0.0000000 0.3002704), wk = 0.0028818 k( 344) = ( 0.4673913 -0.0000000 0.3002704), wk = 0.0028818 k( 345) = ( 0.4782609 -0.0000000 0.3002704), wk = 0.0028818 k( 346) = ( 0.4891304 -0.0000000 0.3002704), wk = 0.0028818 k( 347) = ( 0.5000000 -0.0000000 0.3002704), wk = 0.0028818 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 2) = ( 0.0000000 0.0000000 0.0178571), wk = 0.0028818 k( 3) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0028818 k( 4) = ( 0.0000000 0.0000000 0.0535714), wk = 0.0028818 k( 5) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0028818 k( 6) = ( 0.0000000 0.0000000 0.0892857), wk = 0.0028818 k( 7) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0028818 k( 8) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0028818 k( 9) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0028818 k( 10) = ( 0.0000000 0.0000000 0.1607143), wk = 0.0028818 k( 11) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0028818 k( 12) = ( 0.0000000 0.0000000 0.1964286), wk = 0.0028818 k( 13) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0028818 k( 14) = ( 0.0000000 0.0000000 0.2321429), wk = 0.0028818 k( 15) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028818 k( 16) = ( 0.0000000 0.0000000 0.2678571), wk = 0.0028818 k( 17) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0028818 k( 18) = ( 0.0000000 0.0000000 0.3035714), wk = 0.0028818 k( 19) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0028818 k( 20) = ( 0.0000000 0.0000000 0.3392857), wk = 0.0028818 k( 21) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0028818 k( 22) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0028818 k( 23) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0028818 k( 24) = ( 0.0000000 0.0000000 0.4107143), wk = 0.0028818 k( 25) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0028818 k( 26) = ( 0.0000000 0.0000000 0.4464286), wk = 0.0028818 k( 27) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0028818 k( 28) = ( 0.0000000 0.0000000 0.4821429), wk = 0.0028818 k( 29) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028818 k( 30) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028818 k( 31) = ( 0.0000000 0.0108702 0.5043543), wk = 0.0028818 k( 32) = ( 0.0000000 0.0217405 0.5087085), wk = 0.0028818 k( 33) = ( 0.0000000 0.0326107 0.5130628), wk = 0.0028818 k( 34) = ( 0.0000000 0.0434809 0.5174171), wk = 0.0028818 k( 35) = ( 0.0000000 0.0543512 0.5217713), wk = 0.0028818 k( 36) = ( 0.0000000 0.0652214 0.5261256), wk = 0.0028818 k( 37) = ( 0.0000000 0.0760917 0.5304799), wk = 0.0028818 k( 38) = ( 0.0000000 0.0869619 0.5348341), wk = 0.0028818 k( 39) = ( 0.0000000 0.0978321 0.5391884), wk = 0.0028818 k( 40) = ( 0.0000000 0.1087024 0.5435427), wk = 0.0028818 k( 41) = ( 0.0000000 0.1195726 0.5478969), wk = 0.0028818 k( 42) = ( 0.0000000 0.1304428 0.5522512), wk = 0.0028818 k( 43) = ( 0.0000000 0.1413131 0.5566054), wk = 0.0028818 k( 44) = ( 0.0000000 0.1521833 0.5609597), wk = 0.0028818 k( 45) = ( 0.0000000 0.1630536 0.5653140), wk = 0.0028818 k( 46) = ( 0.0000000 0.1739238 0.5696682), wk = 0.0028818 k( 47) = ( 0.0000000 0.1847940 0.5740225), wk = 0.0028818 k( 48) = ( 0.0000000 0.1956643 0.5783768), wk = 0.0028818 k( 49) = ( 0.0000000 0.2065345 0.5827310), wk = 0.0028818 k( 50) = ( 0.0000000 0.2174047 0.5870853), wk = 0.0028818 k( 51) = ( 0.0000000 0.2282750 0.5914396), wk = 0.0028818 k( 52) = ( 0.0000000 0.2391452 0.5957938), wk = 0.0028818 k( 53) = ( 0.0000000 0.2500154 0.6001481), wk = 0.0028818 k( 54) = ( 0.0000000 0.2608857 0.6045024), wk = 0.0028818 k( 55) = ( 0.0000000 0.2717559 0.6088566), wk = 0.0028818 k( 56) = ( 0.0000000 0.2826262 0.6132109), wk = 0.0028818 k( 57) = ( 0.0000000 0.2934964 0.6175652), wk = 0.0028818 k( 58) = ( 0.0000000 0.3043666 0.6219194), wk = 0.0028818 k( 59) = ( 0.0000000 0.3152369 0.6262737), wk = 0.0028818 k( 60) = ( 0.0000000 0.3261071 0.6306279), wk = 0.0028818 k( 61) = ( 0.0000000 0.3369774 0.6349822), wk = 0.0028818 k( 62) = ( 0.0000000 0.3478476 0.6393365), wk = 0.0028818 k( 63) = ( 0.0000000 0.3587178 0.6436907), wk = 0.0028818 k( 64) = ( 0.0000000 0.3695881 0.6480450), wk = 0.0028818 k( 65) = ( 0.0000000 0.3804583 0.6523993), wk = 0.0028818 k( 66) = ( 0.0000000 0.3913285 0.6567535), wk = 0.0028818 k( 67) = ( 0.0000000 0.4021988 0.6611078), wk = 0.0028818 k( 68) = ( 0.0000000 0.4130690 0.6654621), wk = 0.0028818 k( 69) = ( 0.0000000 0.4239392 0.6698163), wk = 0.0028818 k( 70) = ( 0.0000000 0.4348095 0.6741706), wk = 0.0028818 k( 71) = ( 0.0000000 0.4456797 0.6785249), wk = 0.0028818 k( 72) = ( 0.0000000 0.4565500 0.6828791), wk = 0.0028818 k( 73) = ( 0.0000000 0.4565500 0.6828791), wk = 0.0028818 k( 74) = ( 0.0000000 0.4601708 0.6676392), wk = 0.0028818 k( 75) = ( 0.0000000 0.4637916 0.6523993), wk = 0.0028818 k( 76) = ( 0.0000000 0.4674125 0.6371594), wk = 0.0028818 k( 77) = ( 0.0000000 0.4710333 0.6219194), wk = 0.0028818 k( 78) = ( 0.0000000 0.4746541 0.6066795), wk = 0.0028818 k( 79) = ( 0.0000000 0.4782750 0.5914396), wk = 0.0028818 k( 80) = ( 0.0000000 0.4818958 0.5761996), wk = 0.0028818 k( 81) = ( 0.0000000 0.4855166 0.5609597), wk = 0.0028818 k( 82) = ( 0.0000000 0.4891375 0.5457198), wk = 0.0028818 k( 83) = ( 0.0000000 0.4927583 0.5304799), wk = 0.0028818 k( 84) = ( 0.0000000 0.4963792 0.5152399), wk = 0.0028818 k( 85) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0028818 k( 86) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0028818 k( 87) = ( 0.0108696 0.5000000 0.5000000), wk = 0.0028818 k( 88) = ( 0.0217391 0.5000000 0.5000000), wk = 0.0028818 k( 89) = ( 0.0326087 0.5000000 0.5000000), wk = 0.0028818 k( 90) = ( 0.0434783 0.5000000 0.5000000), wk = 0.0028818 k( 91) = ( 0.0543478 0.5000000 0.5000000), wk = 0.0028818 k( 92) = ( 0.0652174 0.5000000 0.5000000), wk = 0.0028818 k( 93) = ( 0.0760870 0.5000000 0.5000000), wk = 0.0028818 k( 94) = ( 0.0869565 0.5000000 0.5000000), wk = 0.0028818 k( 95) = ( 0.0978261 0.5000000 0.5000000), wk = 0.0028818 k( 96) = ( 0.1086957 0.5000000 0.5000000), wk = 0.0028818 k( 97) = ( 0.1195652 0.5000000 0.5000000), wk = 0.0028818 k( 98) = ( 0.1304348 0.5000000 0.5000000), wk = 0.0028818 k( 99) = ( 0.1413043 0.5000000 0.5000000), wk = 0.0028818 k( 100) = ( 0.1521739 0.5000000 0.5000000), wk = 0.0028818 k( 101) = ( 0.1630435 0.5000000 0.5000000), wk = 0.0028818 k( 102) = ( 0.1739130 0.5000000 0.5000000), wk = 0.0028818 k( 103) = ( 0.1847826 0.5000000 0.5000000), wk = 0.0028818 k( 104) = ( 0.1956522 0.5000000 0.5000000), wk = 0.0028818 k( 105) = ( 0.2065217 0.5000000 0.5000000), wk = 0.0028818 k( 106) = ( 0.2173913 0.5000000 0.5000000), wk = 0.0028818 k( 107) = ( 0.2282609 0.5000000 0.5000000), wk = 0.0028818 k( 108) = ( 0.2391304 0.5000000 0.5000000), wk = 0.0028818 k( 109) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0028818 k( 110) = ( 0.2608696 0.5000000 0.5000000), wk = 0.0028818 k( 111) = ( 0.2717391 0.5000000 0.5000000), wk = 0.0028818 k( 112) = ( 0.2826087 0.5000000 0.5000000), wk = 0.0028818 k( 113) = ( 0.2934783 0.5000000 0.5000000), wk = 0.0028818 k( 114) = ( 0.3043478 0.5000000 0.5000000), wk = 0.0028818 k( 115) = ( 0.3152174 0.5000000 0.5000000), wk = 0.0028818 k( 116) = ( 0.3260870 0.5000000 0.5000000), wk = 0.0028818 k( 117) = ( 0.3369565 0.5000000 0.5000000), wk = 0.0028818 k( 118) = ( 0.3478261 0.5000000 0.5000000), wk = 0.0028818 k( 119) = ( 0.3586956 0.5000000 0.5000000), wk = 0.0028818 k( 120) = ( 0.3695652 0.5000000 0.5000000), wk = 0.0028818 k( 121) = ( 0.3804348 0.5000000 0.5000000), wk = 0.0028818 k( 122) = ( 0.3913044 0.5000000 0.5000000), wk = 0.0028818 k( 123) = ( 0.4021739 0.5000000 0.5000000), wk = 0.0028818 k( 124) = ( 0.4130435 0.5000000 0.5000000), wk = 0.0028818 k( 125) = ( 0.4239130 0.5000000 0.5000000), wk = 0.0028818 k( 126) = ( 0.4347826 0.5000000 0.5000000), wk = 0.0028818 k( 127) = ( 0.4456522 0.5000000 0.5000000), wk = 0.0028818 k( 128) = ( 0.4565217 0.5000000 0.5000000), wk = 0.0028818 k( 129) = ( 0.4673913 0.5000000 0.5000000), wk = 0.0028818 k( 130) = ( 0.4782609 0.5000000 0.5000000), wk = 0.0028818 k( 131) = ( 0.4891304 0.5000000 0.5000000), wk = 0.0028818 k( 132) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 k( 133) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 k( 134) = ( 0.5000000 0.5036208 0.4847601), wk = 0.0028818 k( 135) = ( 0.5000000 0.5072417 0.4695201), wk = 0.0028818 k( 136) = ( 0.5000000 0.5108625 0.4542802), wk = 0.0028818 k( 137) = ( 0.5000000 0.5144834 0.4390403), wk = 0.0028818 k( 138) = ( 0.5000000 0.5181042 0.4238004), wk = 0.0028818 k( 139) = ( 0.5000000 0.5217250 0.4085604), wk = 0.0028818 k( 140) = ( 0.5000000 0.5253459 0.3933205), wk = 0.0028818 k( 141) = ( 0.5000000 0.5289667 0.3780806), wk = 0.0028818 k( 142) = ( 0.5000000 0.5325875 0.3628407), wk = 0.0028818 k( 143) = ( 0.5000000 0.5362084 0.3476007), wk = 0.0028818 k( 144) = ( 0.5000000 0.5398292 0.3323608), wk = 0.0028818 k( 145) = ( 0.5000000 0.5434500 0.3171209), wk = 0.0028818 k( 146) = ( 0.5000000 0.5434500 0.3171209), wk = 0.0028818 k( 147) = ( 0.5000000 0.5408941 0.2984667), wk = 0.0028818 k( 148) = ( 0.5000000 0.5383383 0.2798125), wk = 0.0028818 k( 149) = ( 0.5000000 0.5357824 0.2611584), wk = 0.0028818 k( 150) = ( 0.5000000 0.5332265 0.2425042), wk = 0.0028818 k( 151) = ( 0.5000000 0.5306706 0.2238500), wk = 0.0028818 k( 152) = ( 0.5000000 0.5281147 0.2051959), wk = 0.0028818 k( 153) = ( 0.5000000 0.5255589 0.1865417), wk = 0.0028818 k( 154) = ( 0.5000000 0.5230030 0.1678875), wk = 0.0028818 k( 155) = ( 0.5000000 0.5204471 0.1492334), wk = 0.0028818 k( 156) = ( 0.5000000 0.5178912 0.1305792), wk = 0.0028818 k( 157) = ( 0.5000000 0.5153353 0.1119250), wk = 0.0028818 k( 158) = ( 0.5000000 0.5127794 0.0932708), wk = 0.0028818 k( 159) = ( 0.5000000 0.5102235 0.0746167), wk = 0.0028818 k( 160) = ( 0.5000000 0.5076677 0.0559625), wk = 0.0028818 k( 161) = ( 0.5000000 0.5051118 0.0373083), wk = 0.0028818 k( 162) = ( 0.5000000 0.5025559 0.0186542), wk = 0.0028818 k( 163) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028818 k( 164) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028818 k( 165) = ( 0.4891304 0.5000000 -0.0000000), wk = 0.0028818 k( 166) = ( 0.4782609 0.5000000 -0.0000000), wk = 0.0028818 k( 167) = ( 0.4673913 0.5000000 -0.0000000), wk = 0.0028818 k( 168) = ( 0.4565217 0.5000000 -0.0000000), wk = 0.0028818 k( 169) = ( 0.4456522 0.5000000 -0.0000000), wk = 0.0028818 k( 170) = ( 0.4347826 0.5000000 -0.0000000), wk = 0.0028818 k( 171) = ( 0.4239130 0.5000000 -0.0000000), wk = 0.0028818 k( 172) = ( 0.4130435 0.5000000 -0.0000000), wk = 0.0028818 k( 173) = ( 0.4021739 0.5000000 -0.0000000), wk = 0.0028818 k( 174) = ( 0.3913044 0.5000000 -0.0000000), wk = 0.0028818 k( 175) = ( 0.3804348 0.5000000 -0.0000000), wk = 0.0028818 k( 176) = ( 0.3695652 0.5000000 -0.0000000), wk = 0.0028818 k( 177) = ( 0.3586956 0.5000000 -0.0000000), wk = 0.0028818 k( 178) = ( 0.3478261 0.5000000 -0.0000000), wk = 0.0028818 k( 179) = ( 0.3369565 0.5000000 -0.0000000), wk = 0.0028818 k( 180) = ( 0.3260870 0.5000000 -0.0000000), wk = 0.0028818 k( 181) = ( 0.3152174 0.5000000 -0.0000000), wk = 0.0028818 k( 182) = ( 0.3043478 0.5000000 -0.0000000), wk = 0.0028818 k( 183) = ( 0.2934783 0.5000000 -0.0000000), wk = 0.0028818 k( 184) = ( 0.2826087 0.5000000 -0.0000000), wk = 0.0028818 k( 185) = ( 0.2717391 0.5000000 -0.0000000), wk = 0.0028818 k( 186) = ( 0.2608696 0.5000000 0.0000000), wk = 0.0028818 k( 187) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0028818 k( 188) = ( 0.2391304 0.5000000 -0.0000000), wk = 0.0028818 k( 189) = ( 0.2282609 0.5000000 -0.0000000), wk = 0.0028818 k( 190) = ( 0.2173913 0.5000000 -0.0000000), wk = 0.0028818 k( 191) = ( 0.2065217 0.5000000 -0.0000000), wk = 0.0028818 k( 192) = ( 0.1956522 0.5000000 -0.0000000), wk = 0.0028818 k( 193) = ( 0.1847826 0.5000000 -0.0000000), wk = 0.0028818 k( 194) = ( 0.1739130 0.5000000 -0.0000000), wk = 0.0028818 k( 195) = ( 0.1630435 0.5000000 -0.0000000), wk = 0.0028818 k( 196) = ( 0.1521739 0.5000000 -0.0000000), wk = 0.0028818 k( 197) = ( 0.1413043 0.5000000 -0.0000000), wk = 0.0028818 k( 198) = ( 0.1304348 0.5000000 -0.0000000), wk = 0.0028818 k( 199) = ( 0.1195652 0.5000000 -0.0000000), wk = 0.0028818 k( 200) = ( 0.1086957 0.5000000 -0.0000000), wk = 0.0028818 k( 201) = ( 0.0978261 0.5000000 -0.0000000), wk = 0.0028818 k( 202) = ( 0.0869565 0.5000000 0.0000000), wk = 0.0028818 k( 203) = ( 0.0760870 0.5000000 -0.0000000), wk = 0.0028818 k( 204) = ( 0.0652174 0.5000000 -0.0000000), wk = 0.0028818 k( 205) = ( 0.0543478 0.5000000 -0.0000000), wk = 0.0028818 k( 206) = ( 0.0434783 0.5000000 -0.0000000), wk = 0.0028818 k( 207) = ( 0.0326087 0.5000000 -0.0000000), wk = 0.0028818 k( 208) = ( 0.0217391 0.5000000 -0.0000000), wk = 0.0028818 k( 209) = ( 0.0108696 0.5000000 -0.0000000), wk = 0.0028818 k( 210) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028818 k( 211) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028818 k( 212) = ( 0.0000000 0.5025559 0.0186542), wk = 0.0028818 k( 213) = ( 0.0000000 0.5051118 0.0373083), wk = 0.0028818 k( 214) = ( 0.0000000 0.5076677 0.0559625), wk = 0.0028818 k( 215) = ( 0.0000000 0.5102235 0.0746167), wk = 0.0028818 k( 216) = ( 0.0000000 0.5127794 0.0932708), wk = 0.0028818 k( 217) = ( 0.0000000 0.5153353 0.1119250), wk = 0.0028818 k( 218) = ( 0.0000000 0.5178912 0.1305792), wk = 0.0028818 k( 219) = ( 0.0000000 0.5204471 0.1492333), wk = 0.0028818 k( 220) = ( 0.0000000 0.5230030 0.1678875), wk = 0.0028818 k( 221) = ( 0.0000000 0.5255589 0.1865417), wk = 0.0028818 k( 222) = ( 0.0000000 0.5281147 0.2051959), wk = 0.0028818 k( 223) = ( 0.0000000 0.5306706 0.2238500), wk = 0.0028818 k( 224) = ( 0.0000000 0.5332265 0.2425042), wk = 0.0028818 k( 225) = ( 0.0000000 0.5357824 0.2611584), wk = 0.0028818 k( 226) = ( 0.0000000 0.5383383 0.2798125), wk = 0.0028818 k( 227) = ( 0.0000000 0.5408941 0.2984667), wk = 0.0028818 k( 228) = ( 0.0000000 0.5434500 0.3171209), wk = 0.0028818 k( 229) = ( 0.5000000 0.4565500 0.6828791), wk = 0.0028818 k( 230) = ( 0.5000000 0.4456797 0.6785249), wk = 0.0028818 k( 231) = ( 0.5000000 0.4348095 0.6741706), wk = 0.0028818 k( 232) = ( 0.5000000 0.4239392 0.6698163), wk = 0.0028818 k( 233) = ( 0.5000000 0.4130690 0.6654621), wk = 0.0028818 k( 234) = ( 0.5000000 0.4021988 0.6611078), wk = 0.0028818 k( 235) = ( 0.5000000 0.3913285 0.6567535), wk = 0.0028818 k( 236) = ( 0.5000000 0.3804583 0.6523993), wk = 0.0028818 k( 237) = ( 0.5000000 0.3695881 0.6480450), wk = 0.0028818 k( 238) = ( 0.5000000 0.3587178 0.6436907), wk = 0.0028818 k( 239) = ( 0.5000000 0.3478476 0.6393365), wk = 0.0028818 k( 240) = ( 0.5000000 0.3369774 0.6349822), wk = 0.0028818 k( 241) = ( 0.5000000 0.3261071 0.6306280), wk = 0.0028818 k( 242) = ( 0.5000000 0.3152369 0.6262737), wk = 0.0028818 k( 243) = ( 0.5000000 0.3043666 0.6219194), wk = 0.0028818 k( 244) = ( 0.5000000 0.2934964 0.6175652), wk = 0.0028818 k( 245) = ( 0.5000000 0.2826262 0.6132109), wk = 0.0028818 k( 246) = ( 0.5000000 0.2717559 0.6088566), wk = 0.0028818 k( 247) = ( 0.5000000 0.2608857 0.6045024), wk = 0.0028818 k( 248) = ( 0.5000000 0.2500154 0.6001481), wk = 0.0028818 k( 249) = ( 0.5000000 0.2391452 0.5957938), wk = 0.0028818 k( 250) = ( 0.5000000 0.2282750 0.5914396), wk = 0.0028818 k( 251) = ( 0.5000000 0.2174047 0.5870853), wk = 0.0028818 k( 252) = ( 0.5000000 0.2065345 0.5827310), wk = 0.0028818 k( 253) = ( 0.5000000 0.1956643 0.5783768), wk = 0.0028818 k( 254) = ( 0.5000000 0.1847940 0.5740225), wk = 0.0028818 k( 255) = ( 0.5000000 0.1739238 0.5696682), wk = 0.0028818 k( 256) = ( 0.5000000 0.1630536 0.5653140), wk = 0.0028818 k( 257) = ( 0.5000000 0.1521833 0.5609597), wk = 0.0028818 k( 258) = ( 0.5000000 0.1413131 0.5566054), wk = 0.0028818 k( 259) = ( 0.5000000 0.1304428 0.5522512), wk = 0.0028818 k( 260) = ( 0.5000000 0.1195726 0.5478969), wk = 0.0028818 k( 261) = ( 0.5000000 0.1087024 0.5435427), wk = 0.0028818 k( 262) = ( 0.5000000 0.0978321 0.5391884), wk = 0.0028818 k( 263) = ( 0.5000000 0.0869619 0.5348341), wk = 0.0028818 k( 264) = ( 0.5000000 0.0760917 0.5304799), wk = 0.0028818 k( 265) = ( 0.5000000 0.0652214 0.5261256), wk = 0.0028818 k( 266) = ( 0.5000000 0.0543512 0.5217713), wk = 0.0028818 k( 267) = ( 0.5000000 0.0434809 0.5174171), wk = 0.0028818 k( 268) = ( 0.5000000 0.0326107 0.5130628), wk = 0.0028818 k( 269) = ( 0.5000000 0.0217405 0.5087085), wk = 0.0028818 k( 270) = ( 0.5000000 0.0108702 0.5043543), wk = 0.0028818 k( 271) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028818 k( 272) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028818 k( 273) = ( 0.5000000 0.0000000 0.4821429), wk = 0.0028818 k( 274) = ( 0.5000000 0.0000000 0.4642857), wk = 0.0028818 k( 275) = ( 0.5000000 0.0000000 0.4464286), wk = 0.0028818 k( 276) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0028818 k( 277) = ( 0.5000000 0.0000000 0.4107143), wk = 0.0028818 k( 278) = ( 0.5000000 0.0000000 0.3928571), wk = 0.0028818 k( 279) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0028818 k( 280) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0028818 k( 281) = ( 0.5000000 0.0000000 0.3392857), wk = 0.0028818 k( 282) = ( 0.5000000 0.0000000 0.3214286), wk = 0.0028818 k( 283) = ( 0.5000000 0.0000000 0.3035714), wk = 0.0028818 k( 284) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0028818 k( 285) = ( 0.5000000 0.0000000 0.2678571), wk = 0.0028818 k( 286) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0028818 k( 287) = ( 0.5000000 0.0000000 0.2321429), wk = 0.0028818 k( 288) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0028818 k( 289) = ( 0.5000000 0.0000000 0.1964286), wk = 0.0028818 k( 290) = ( 0.5000000 0.0000000 0.1785714), wk = 0.0028818 k( 291) = ( 0.5000000 0.0000000 0.1607143), wk = 0.0028818 k( 292) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0028818 k( 293) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0028818 k( 294) = ( 0.5000000 0.0000000 0.1071429), wk = 0.0028818 k( 295) = ( 0.5000000 0.0000000 0.0892857), wk = 0.0028818 k( 296) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0028818 k( 297) = ( 0.5000000 0.0000000 0.0535714), wk = 0.0028818 k( 298) = ( 0.5000000 0.0000000 0.0357143), wk = 0.0028818 k( 299) = ( 0.5000000 0.0000000 0.0178571), wk = 0.0028818 k( 300) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028818 k( 301) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028818 k( 302) = ( 0.0108696 0.0000000 0.5000000), wk = 0.0028818 k( 303) = ( 0.0217391 0.0000000 0.5000000), wk = 0.0028818 k( 304) = ( 0.0326087 0.0000000 0.5000000), wk = 0.0028818 k( 305) = ( 0.0434783 0.0000000 0.5000000), wk = 0.0028818 k( 306) = ( 0.0543478 0.0000000 0.5000000), wk = 0.0028818 k( 307) = ( 0.0652174 0.0000000 0.5000000), wk = 0.0028818 k( 308) = ( 0.0760870 0.0000000 0.5000000), wk = 0.0028818 k( 309) = ( 0.0869565 0.0000000 0.5000000), wk = 0.0028818 k( 310) = ( 0.0978261 0.0000000 0.5000000), wk = 0.0028818 k( 311) = ( 0.1086957 0.0000000 0.5000000), wk = 0.0028818 k( 312) = ( 0.1195652 0.0000000 0.5000000), wk = 0.0028818 k( 313) = ( 0.1304348 0.0000000 0.5000000), wk = 0.0028818 k( 314) = ( 0.1413043 0.0000000 0.5000000), wk = 0.0028818 k( 315) = ( 0.1521739 0.0000000 0.5000000), wk = 0.0028818 k( 316) = ( 0.1630435 0.0000000 0.5000000), wk = 0.0028818 k( 317) = ( 0.1739130 0.0000000 0.5000000), wk = 0.0028818 k( 318) = ( 0.1847826 0.0000000 0.5000000), wk = 0.0028818 k( 319) = ( 0.1956522 0.0000000 0.5000000), wk = 0.0028818 k( 320) = ( 0.2065217 0.0000000 0.5000000), wk = 0.0028818 k( 321) = ( 0.2173913 0.0000000 0.5000000), wk = 0.0028818 k( 322) = ( 0.2282609 0.0000000 0.5000000), wk = 0.0028818 k( 323) = ( 0.2391304 0.0000000 0.5000000), wk = 0.0028818 k( 324) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0028818 k( 325) = ( 0.2608696 0.0000000 0.5000000), wk = 0.0028818 k( 326) = ( 0.2717391 0.0000000 0.5000000), wk = 0.0028818 k( 327) = ( 0.2826087 0.0000000 0.5000000), wk = 0.0028818 k( 328) = ( 0.2934783 0.0000000 0.5000000), wk = 0.0028818 k( 329) = ( 0.3043478 0.0000000 0.5000000), wk = 0.0028818 k( 330) = ( 0.3152174 0.0000000 0.5000000), wk = 0.0028818 k( 331) = ( 0.3260870 0.0000000 0.5000000), wk = 0.0028818 k( 332) = ( 0.3369565 -0.0000000 0.5000000), wk = 0.0028818 k( 333) = ( 0.3478261 0.0000000 0.5000000), wk = 0.0028818 k( 334) = ( 0.3586956 0.0000000 0.5000000), wk = 0.0028818 k( 335) = ( 0.3695652 0.0000000 0.5000000), wk = 0.0028818 k( 336) = ( 0.3804348 0.0000000 0.5000000), wk = 0.0028818 k( 337) = ( 0.3913044 0.0000000 0.5000000), wk = 0.0028818 k( 338) = ( 0.4021739 0.0000000 0.5000000), wk = 0.0028818 k( 339) = ( 0.4130435 0.0000000 0.5000000), wk = 0.0028818 k( 340) = ( 0.4239130 0.0000000 0.5000000), wk = 0.0028818 k( 341) = ( 0.4347826 0.0000000 0.5000000), wk = 0.0028818 k( 342) = ( 0.4456522 0.0000000 0.5000000), wk = 0.0028818 k( 343) = ( 0.4565217 0.0000000 0.5000000), wk = 0.0028818 k( 344) = ( 0.4673913 0.0000000 0.5000000), wk = 0.0028818 k( 345) = ( 0.4782609 0.0000000 0.5000000), wk = 0.0028818 k( 346) = ( 0.4891304 0.0000000 0.5000000), wk = 0.0028818 k( 347) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028818 Dense grid: 44739 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 33563 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 248, 40) NL pseudopotentials 0.11 Mb ( 124, 60) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1243) G-vector shells 0.01 Mb ( 1179) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 248, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.07 Mb ( 60, 2, 40) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./NaHO.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.7 secs Computing kpt #: 4 total cpu time spent up to now is 1.9 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.7 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.2 secs Computing kpt #: 11 total cpu time spent up to now is 3.4 secs Computing kpt #: 12 total cpu time spent up to now is 3.6 secs Computing kpt #: 13 total cpu time spent up to now is 3.8 secs Computing kpt #: 14 total cpu time spent up to now is 4.0 secs Computing kpt #: 15 total cpu time spent up to now is 4.2 secs Computing kpt #: 16 total cpu time spent up to now is 4.4 secs Computing kpt #: 17 total cpu time spent up to now is 4.7 secs Computing kpt #: 18 total cpu time spent up to now is 4.9 secs Computing kpt #: 19 total cpu time spent up to now is 5.1 secs Computing kpt #: 20 total cpu time spent up to now is 5.3 secs Computing kpt #: 21 total cpu time spent up to now is 5.6 secs Computing kpt #: 22 total cpu time spent up to now is 5.8 secs Computing kpt #: 23 total cpu time spent up to now is 6.0 secs Computing kpt #: 24 total cpu time spent up to now is 6.3 secs Computing kpt #: 25 total cpu time spent up to now is 6.5 secs Computing kpt #: 26 total cpu time spent up to now is 6.7 secs Computing kpt #: 27 total cpu time spent up to now is 7.0 secs Computing kpt #: 28 total cpu time spent up to now is 7.2 secs Computing kpt #: 29 total cpu time spent up to now is 7.5 secs Computing kpt #: 30 total cpu time spent up to now is 7.7 secs Computing kpt #: 31 total cpu time spent up to now is 7.9 secs Computing kpt #: 32 total cpu time spent up to now is 8.1 secs Computing kpt #: 33 total cpu time spent up to now is 8.4 secs Computing kpt #: 34 total cpu time spent up to now is 8.6 secs Computing kpt #: 35 total cpu time spent up to now is 8.8 secs Computing kpt #: 36 total cpu time spent up to now is 9.1 secs Computing kpt #: 37 total cpu time spent up to now is 9.3 secs Computing kpt #: 38 total cpu time spent up to now is 9.5 secs Computing kpt #: 39 total cpu time spent up to now is 9.8 secs Computing kpt #: 40 total cpu time spent up to now is 10.0 secs Computing kpt #: 41 total cpu time spent up to now is 10.2 secs Computing kpt #: 42 total cpu time spent up to now is 10.4 secs Computing kpt #: 43 total cpu time spent up to now is 10.7 secs Computing kpt #: 44 total cpu time spent up to now is 10.9 secs Computing kpt #: 45 total cpu time spent up to now is 11.1 secs Computing kpt #: 46 total cpu time spent up to now is 11.3 secs Computing kpt #: 47 total cpu time spent up to now is 11.5 secs Computing kpt #: 48 total cpu time spent up to now is 11.7 secs Computing kpt #: 49 total cpu time spent up to now is 11.9 secs Computing kpt #: 50 total cpu time spent up to now is 12.2 secs Computing kpt #: 51 total cpu time spent up to now is 12.4 secs Computing kpt #: 52 total cpu time spent up to now is 12.6 secs Computing kpt #: 53 total cpu time spent up to now is 12.8 secs Computing kpt #: 54 total cpu time spent up to now is 13.0 secs Computing kpt #: 55 total cpu time spent up to now is 13.2 secs Computing kpt #: 56 total cpu time spent up to now is 13.4 secs Computing kpt #: 57 total cpu time spent up to now is 13.7 secs Computing kpt #: 58 total cpu time spent up to now is 13.9 secs Computing kpt #: 59 total cpu time spent up to now is 14.1 secs Computing kpt #: 60 total cpu time spent up to now is 14.3 secs Computing kpt #: 61 total cpu time spent up to now is 14.5 secs Computing kpt #: 62 total cpu time spent up to now is 14.7 secs Computing kpt #: 63 total cpu time spent up to now is 14.9 secs Computing kpt #: 64 total cpu time spent up to now is 15.2 secs Computing kpt #: 65 total cpu time spent up to now is 15.4 secs Computing kpt #: 66 total cpu time spent up to now is 15.6 secs Computing kpt #: 67 total cpu time spent up to now is 15.8 secs Computing kpt #: 68 total cpu time spent up to now is 16.0 secs Computing kpt #: 69 total cpu time spent up to now is 16.2 secs Computing kpt #: 70 total cpu time spent up to now is 16.4 secs Computing kpt #: 71 total cpu time spent up to now is 16.6 secs Computing kpt #: 72 total cpu time spent up to now is 16.9 secs Computing kpt #: 73 total cpu time spent up to now is 17.1 secs Computing kpt #: 74 total cpu time spent up to now is 17.3 secs Computing kpt #: 75 total cpu time spent up to now is 17.5 secs Computing kpt #: 76 total cpu time spent up to now is 17.7 secs Computing kpt #: 77 total cpu time spent up to now is 17.9 secs Computing kpt #: 78 total cpu time spent up to now is 18.1 secs Computing kpt #: 79 total cpu time spent up to now is 18.4 secs Computing kpt #: 80 total cpu time spent up to now is 18.6 secs Computing kpt #: 81 total cpu time spent up to now is 18.8 secs Computing kpt #: 82 total cpu time spent up to now is 19.0 secs Computing kpt #: 83 total cpu time spent up to now is 19.3 secs Computing kpt #: 84 total cpu time spent up to now is 19.5 secs Computing kpt #: 85 total cpu time spent up to now is 19.7 secs Computing kpt #: 86 total cpu time spent up to now is 19.9 secs Computing kpt #: 87 total cpu time spent up to now is 20.2 secs Computing kpt #: 88 total cpu time spent up to now is 20.4 secs Computing kpt #: 89 total cpu time spent up to now is 20.6 secs Computing kpt #: 90 total cpu time spent up to now is 20.8 secs Computing kpt #: 91 total cpu time spent up to now is 21.1 secs Computing kpt #: 92 total cpu time spent up to now is 21.3 secs Computing kpt #: 93 total cpu time spent up to now is 21.5 secs Computing kpt #: 94 total cpu time spent up to now is 21.7 secs Computing kpt #: 95 total cpu time spent up to now is 22.0 secs Computing kpt #: 96 total cpu time spent up to now is 22.2 secs Computing kpt #: 97 total cpu time spent up to now is 22.4 secs Computing kpt #: 98 total cpu time spent up to now is 22.6 secs Computing kpt #: 99 total cpu time spent up to now is 22.8 secs Computing kpt #: 100 total cpu time spent up to now is 23.1 secs Computing kpt #: 101 total cpu time spent up to now is 23.3 secs Computing kpt #: 102 total cpu time spent up to now is 23.5 secs Computing kpt #: 103 total cpu time spent up to now is 23.8 secs Computing kpt #: 104 total cpu time spent up to now is 24.0 secs Computing kpt #: 105 total cpu time spent up to now is 24.2 secs Computing kpt #: 106 total cpu time spent up to now is 24.4 secs Computing kpt #: 107 total cpu time spent up to now is 24.7 secs Computing kpt #: 108 total cpu time spent up to now is 24.9 secs Computing kpt #: 109 total cpu time spent up to now is 25.1 secs Computing kpt #: 110 total cpu time spent up to now is 25.4 secs Computing kpt #: 111 total cpu time spent up to now is 25.6 secs Computing kpt #: 112 total cpu time spent up to now is 25.8 secs Computing kpt #: 113 total cpu time spent up to now is 26.1 secs Computing kpt #: 114 total cpu time spent up to now is 26.3 secs Computing kpt #: 115 total cpu time spent up to now is 26.5 secs Computing kpt #: 116 total cpu time spent up to now is 26.8 secs Computing kpt #: 117 total cpu time spent up to now is 27.0 secs Computing kpt #: 118 total cpu time spent up to now is 27.2 secs Computing kpt #: 119 total cpu time spent up to now is 27.5 secs Computing kpt #: 120 total cpu time spent up to now is 27.7 secs Computing kpt #: 121 total cpu time spent up to now is 28.0 secs Computing kpt #: 122 total cpu time spent up to now is 28.3 secs Computing kpt #: 123 total cpu time spent up to now is 28.5 secs Computing kpt #: 124 total cpu time spent up to now is 28.8 secs Computing kpt #: 125 total cpu time spent up to now is 29.0 secs Computing kpt #: 126 total cpu time spent up to now is 29.3 secs Computing kpt #: 127 total cpu time spent up to now is 29.6 secs Computing kpt #: 128 total cpu time spent up to now is 29.8 secs Computing kpt #: 129 total cpu time spent up to now is 30.0 secs Computing kpt #: 130 total cpu time spent up to now is 30.3 secs Computing kpt #: 131 total cpu time spent up to now is 30.5 secs Computing kpt #: 132 total cpu time spent up to now is 30.7 secs Computing kpt #: 133 total cpu time spent up to now is 31.0 secs Computing kpt #: 134 total cpu time spent up to now is 31.2 secs Computing kpt #: 135 total cpu time spent up to now is 31.4 secs Computing kpt #: 136 total cpu time spent up to now is 31.7 secs Computing kpt #: 137 total cpu time spent up to now is 31.9 secs Computing kpt #: 138 total cpu time spent up to now is 32.1 secs Computing kpt #: 139 total cpu time spent up to now is 32.4 secs Computing kpt #: 140 total cpu time spent up to now is 32.6 secs Computing kpt #: 141 total cpu time spent up to now is 32.8 secs Computing kpt #: 142 total cpu time spent up to now is 33.0 secs Computing kpt #: 143 total cpu time spent up to now is 33.3 secs Computing kpt #: 144 total cpu time spent up to now is 33.5 secs Computing kpt #: 145 total cpu time spent up to now is 33.8 secs Computing kpt #: 146 total cpu time spent up to now is 34.0 secs Computing kpt #: 147 total cpu time spent up to now is 34.2 secs Computing kpt #: 148 total cpu time spent up to now is 34.5 secs Computing kpt #: 149 total cpu time spent up to now is 34.7 secs Computing kpt #: 150 total cpu time spent up to now is 34.9 secs Computing kpt #: 151 total cpu time spent up to now is 35.1 secs Computing kpt #: 152 total cpu time spent up to now is 35.3 secs Computing kpt #: 153 total cpu time spent up to now is 35.6 secs Computing kpt #: 154 total cpu time spent up to now is 35.8 secs Computing kpt #: 155 total cpu time spent up to now is 36.0 secs Computing kpt #: 156 total cpu time spent up to now is 36.2 secs Computing kpt #: 157 total cpu time spent up to now is 36.5 secs Computing kpt #: 158 total cpu time spent up to now is 36.7 secs Computing kpt #: 159 total cpu time spent up to now is 36.9 secs Computing kpt #: 160 total cpu time spent up to now is 37.1 secs Computing kpt #: 161 total cpu time spent up to now is 37.3 secs Computing kpt #: 162 total cpu time spent up to now is 37.5 secs Computing kpt #: 163 total cpu time spent up to now is 37.7 secs Computing kpt #: 164 total cpu time spent up to now is 38.0 secs Computing kpt #: 165 total cpu time spent up to now is 38.2 secs Computing kpt #: 166 total cpu time spent up to now is 38.4 secs Computing kpt #: 167 total cpu time spent up to now is 38.6 secs Computing kpt #: 168 total cpu time spent up to now is 38.8 secs Computing kpt #: 169 total cpu time spent up to now is 39.0 secs Computing kpt #: 170 total cpu time spent up to now is 39.3 secs Computing kpt #: 171 total cpu time spent up to now is 39.5 secs Computing kpt #: 172 total cpu time spent up to now is 39.7 secs Computing kpt #: 173 total cpu time spent up to now is 39.9 secs Computing kpt #: 174 total cpu time spent up to now is 40.2 secs Computing kpt #: 175 total cpu time spent up to now is 40.4 secs Computing kpt #: 176 total cpu time spent up to now is 40.6 secs Computing kpt #: 177 total cpu time spent up to now is 40.8 secs Computing kpt #: 178 total cpu time spent up to now is 41.0 secs Computing kpt #: 179 total cpu time spent up to now is 41.3 secs Computing kpt #: 180 total cpu time spent up to now is 41.5 secs Computing kpt #: 181 total cpu time spent up to now is 41.7 secs Computing kpt #: 182 total cpu time spent up to now is 41.9 secs Computing kpt #: 183 total cpu time spent up to now is 42.1 secs Computing kpt #: 184 total cpu time spent up to now is 42.3 secs Computing kpt #: 185 total cpu time spent up to now is 42.5 secs Computing kpt #: 186 total cpu time spent up to now is 42.7 secs Computing kpt #: 187 total cpu time spent up to now is 42.9 secs Computing kpt #: 188 total cpu time spent up to now is 43.1 secs Computing kpt #: 189 total cpu time spent up to now is 43.3 secs Computing kpt #: 190 total cpu time spent up to now is 43.6 secs Computing kpt #: 191 total cpu time spent up to now is 43.8 secs Computing kpt #: 192 total cpu time spent up to now is 44.0 secs Computing kpt #: 193 total cpu time spent up to now is 44.2 secs Computing kpt #: 194 total cpu time spent up to now is 44.4 secs Computing kpt #: 195 total cpu time spent up to now is 44.6 secs Computing kpt #: 196 total cpu time spent up to now is 44.8 secs Computing kpt #: 197 total cpu time spent up to now is 45.0 secs Computing kpt #: 198 total cpu time spent up to now is 45.2 secs Computing kpt #: 199 total cpu time spent up to now is 45.4 secs Computing kpt #: 200 total cpu time spent up to now is 45.6 secs Computing kpt #: 201 total cpu time spent up to now is 45.8 secs Computing kpt #: 202 total cpu time spent up to now is 46.0 secs Computing kpt #: 203 total cpu time spent up to now is 46.3 secs Computing kpt #: 204 total cpu time spent up to now is 46.5 secs Computing kpt #: 205 total cpu time spent up to now is 46.7 secs Computing kpt #: 206 total cpu time spent up to now is 46.9 secs Computing kpt #: 207 total cpu time spent up to now is 47.1 secs Computing kpt #: 208 total cpu time spent up to now is 47.3 secs Computing kpt #: 209 total cpu time spent up to now is 47.5 secs Computing kpt #: 210 total cpu time spent up to now is 47.8 secs Computing kpt #: 211 total cpu time spent up to now is 48.0 secs Computing kpt #: 212 total cpu time spent up to now is 48.2 secs Computing kpt #: 213 total cpu time spent up to now is 48.4 secs Computing kpt #: 214 total cpu time spent up to now is 48.6 secs Computing kpt #: 215 total cpu time spent up to now is 48.8 secs Computing kpt #: 216 total cpu time spent up to now is 49.1 secs Computing kpt #: 217 total cpu time spent up to now is 49.3 secs Computing kpt #: 218 total cpu time spent up to now is 49.5 secs Computing kpt #: 219 total cpu time spent up to now is 49.7 secs Computing kpt #: 220 total cpu time spent up to now is 49.9 secs Computing kpt #: 221 total cpu time spent up to now is 50.1 secs Computing kpt #: 222 total cpu time spent up to now is 50.3 secs Computing kpt #: 223 total cpu time spent up to now is 50.6 secs Computing kpt #: 224 total cpu time spent up to now is 50.8 secs Computing kpt #: 225 total cpu time spent up to now is 51.0 secs Computing kpt #: 226 total cpu time spent up to now is 51.2 secs Computing kpt #: 227 total cpu time spent up to now is 51.4 secs Computing kpt #: 228 total cpu time spent up to now is 51.6 secs Computing kpt #: 229 total cpu time spent up to now is 51.9 secs Computing kpt #: 230 total cpu time spent up to now is 52.1 secs Computing kpt #: 231 total cpu time spent up to now is 52.3 secs Computing kpt #: 232 total cpu time spent up to now is 52.6 secs Computing kpt #: 233 total cpu time spent up to now is 52.8 secs Computing kpt #: 234 total cpu time spent up to now is 53.0 secs Computing kpt #: 235 total cpu time spent up to now is 53.2 secs Computing kpt #: 236 total cpu time spent up to now is 53.5 secs Computing kpt #: 237 total cpu time spent up to now is 53.7 secs Computing kpt #: 238 total cpu time spent up to now is 53.9 secs Computing kpt #: 239 total cpu time spent up to now is 54.2 secs Computing kpt #: 240 total cpu time spent up to now is 54.4 secs Computing kpt #: 241 total cpu time spent up to now is 54.6 secs Computing kpt #: 242 total cpu time spent up to now is 54.8 secs Computing kpt #: 243 total cpu time spent up to now is 55.1 secs Computing kpt #: 244 total cpu time spent up to now is 55.3 secs Computing kpt #: 245 total cpu time spent up to now is 55.5 secs Computing kpt #: 246 total cpu time spent up to now is 55.7 secs Computing kpt #: 247 total cpu time spent up to now is 55.9 secs Computing kpt #: 248 total cpu time spent up to now is 56.1 secs Computing kpt #: 249 total cpu time spent up to now is 56.4 secs Computing kpt #: 250 total cpu time spent up to now is 56.6 secs Computing kpt #: 251 total cpu time spent up to now is 56.8 secs Computing kpt #: 252 total cpu time spent up to now is 57.0 secs Computing kpt #: 253 total cpu time spent up to now is 57.2 secs Computing kpt #: 254 total cpu time spent up to now is 57.4 secs Computing kpt #: 255 total cpu time spent up to now is 57.6 secs Computing kpt #: 256 total cpu time spent up to now is 57.9 secs Computing kpt #: 257 total cpu time spent up to now is 58.1 secs Computing kpt #: 258 total cpu time spent up to now is 58.3 secs Computing kpt #: 259 total cpu time spent up to now is 58.5 secs Computing kpt #: 260 total cpu time spent up to now is 58.7 secs Computing kpt #: 261 total cpu time spent up to now is 58.9 secs Computing kpt #: 262 total cpu time spent up to now is 59.1 secs Computing kpt #: 263 total cpu time spent up to now is 59.3 secs Computing kpt #: 264 total cpu time spent up to now is 59.5 secs Computing kpt #: 265 total cpu time spent up to now is 59.7 secs Computing kpt #: 266 total cpu time spent up to now is 60.0 secs Computing kpt #: 267 total cpu time spent up to now is 60.2 secs Computing kpt #: 268 total cpu time spent up to now is 60.4 secs Computing kpt #: 269 total cpu time spent up to now is 60.6 secs Computing kpt #: 270 total cpu time spent up to now is 60.8 secs Computing kpt #: 271 total cpu time spent up to now is 61.0 secs Computing kpt #: 272 total cpu time spent up to now is 61.2 secs Computing kpt #: 273 total cpu time spent up to now is 61.4 secs Computing kpt #: 274 total cpu time spent up to now is 61.6 secs Computing kpt #: 275 total cpu time spent up to now is 61.8 secs Computing kpt #: 276 total cpu time spent up to now is 62.0 secs Computing kpt #: 277 total cpu time spent up to now is 62.2 secs Computing kpt #: 278 total cpu time spent up to now is 62.5 secs Computing kpt #: 279 total cpu time spent up to now is 62.7 secs Computing kpt #: 280 total cpu time spent up to now is 62.9 secs Computing kpt #: 281 total cpu time spent up to now is 63.1 secs Computing kpt #: 282 total cpu time spent up to now is 63.3 secs Computing kpt #: 283 total cpu time spent up to now is 63.5 secs Computing kpt #: 284 total cpu time spent up to now is 63.8 secs Computing kpt #: 285 total cpu time spent up to now is 64.0 secs Computing kpt #: 286 total cpu time spent up to now is 64.2 secs Computing kpt #: 287 total cpu time spent up to now is 64.4 secs Computing kpt #: 288 total cpu time spent up to now is 64.7 secs Computing kpt #: 289 total cpu time spent up to now is 64.9 secs Computing kpt #: 290 total cpu time spent up to now is 65.1 secs Computing kpt #: 291 total cpu time spent up to now is 65.3 secs Computing kpt #: 292 total cpu time spent up to now is 65.5 secs Computing kpt #: 293 total cpu time spent up to now is 65.8 secs Computing kpt #: 294 total cpu time spent up to now is 66.0 secs Computing kpt #: 295 total cpu time spent up to now is 66.2 secs Computing kpt #: 296 total cpu time spent up to now is 66.4 secs Computing kpt #: 297 total cpu time spent up to now is 66.7 secs Computing kpt #: 298 total cpu time spent up to now is 66.9 secs Computing kpt #: 299 total cpu time spent up to now is 67.1 secs Computing kpt #: 300 total cpu time spent up to now is 67.3 secs Computing kpt #: 301 total cpu time spent up to now is 67.5 secs Computing kpt #: 302 total cpu time spent up to now is 67.8 secs Computing kpt #: 303 total cpu time spent up to now is 68.0 secs Computing kpt #: 304 total cpu time spent up to now is 68.2 secs Computing kpt #: 305 total cpu time spent up to now is 68.4 secs Computing kpt #: 306 total cpu time spent up to now is 68.7 secs Computing kpt #: 307 total cpu time spent up to now is 68.9 secs Computing kpt #: 308 total cpu time spent up to now is 69.1 secs Computing kpt #: 309 total cpu time spent up to now is 69.4 secs Computing kpt #: 310 total cpu time spent up to now is 69.6 secs Computing kpt #: 311 total cpu time spent up to now is 69.8 secs Computing kpt #: 312 total cpu time spent up to now is 70.1 secs Computing kpt #: 313 total cpu time spent up to now is 70.3 secs Computing kpt #: 314 total cpu time spent up to now is 70.5 secs Computing kpt #: 315 total cpu time spent up to now is 70.8 secs Computing kpt #: 316 total cpu time spent up to now is 71.0 secs Computing kpt #: 317 total cpu time spent up to now is 71.2 secs Computing kpt #: 318 total cpu time spent up to now is 71.5 secs Computing kpt #: 319 total cpu time spent up to now is 71.7 secs Computing kpt #: 320 total cpu time spent up to now is 72.0 secs Computing kpt #: 321 total cpu time spent up to now is 72.2 secs Computing kpt #: 322 total cpu time spent up to now is 72.5 secs Computing kpt #: 323 total cpu time spent up to now is 72.7 secs Computing kpt #: 324 total cpu time spent up to now is 72.9 secs Computing kpt #: 325 total cpu time spent up to now is 73.2 secs Computing kpt #: 326 total cpu time spent up to now is 73.4 secs Computing kpt #: 327 total cpu time spent up to now is 73.6 secs Computing kpt #: 328 total cpu time spent up to now is 73.8 secs Computing kpt #: 329 total cpu time spent up to now is 74.1 secs Computing kpt #: 330 total cpu time spent up to now is 74.3 secs Computing kpt #: 331 total cpu time spent up to now is 74.5 secs Computing kpt #: 332 total cpu time spent up to now is 74.7 secs Computing kpt #: 333 total cpu time spent up to now is 75.0 secs Computing kpt #: 334 total cpu time spent up to now is 75.2 secs Computing kpt #: 335 total cpu time spent up to now is 75.4 secs Computing kpt #: 336 total cpu time spent up to now is 75.6 secs Computing kpt #: 337 total cpu time spent up to now is 75.8 secs Computing kpt #: 338 total cpu time spent up to now is 76.0 secs Computing kpt #: 339 total cpu time spent up to now is 76.2 secs Computing kpt #: 340 total cpu time spent up to now is 76.4 secs Computing kpt #: 341 total cpu time spent up to now is 76.7 secs Computing kpt #: 342 total cpu time spent up to now is 76.9 secs Computing kpt #: 343 total cpu time spent up to now is 77.1 secs Computing kpt #: 344 total cpu time spent up to now is 77.3 secs Computing kpt #: 345 total cpu time spent up to now is 77.5 secs Computing kpt #: 346 total cpu time spent up to now is 77.7 secs Computing kpt #: 347 total cpu time spent up to now is 77.9 secs ethr = 3.13E-08, avg # of iterations = 14.5 total cpu time spent up to now is 77.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4187 PWs) bands (ev): -48.3856 -48.3856 -48.3398 -48.3398 -20.5482 -20.5482 -20.3748 -20.3748 -20.3398 -20.3398 -20.2016 -20.2016 -20.1461 -20.1461 -20.1365 -20.1365 -14.8987 -14.8987 -14.5762 -14.5762 -3.2442 -3.2442 -1.8201 -1.8201 0.9849 0.9849 1.2151 1.2151 1.5558 1.5558 1.6372 1.6372 3.4585 3.4585 9.2213 9.2213 9.3144 9.3144 10.6820 10.6820 k = 0.0000 0.0000 0.0107 ( 4186 PWs) bands (ev): -48.3856 -48.3856 -48.3398 -48.3398 -20.5482 -20.5482 -20.3749 -20.3749 -20.3398 -20.3398 -20.2016 -20.2016 -20.1461 -20.1461 -20.1365 -20.1365 -14.8984 -14.8984 -14.5765 -14.5765 -3.2433 -3.2433 -1.8214 -1.8214 0.9851 0.9851 1.2154 1.2154 1.5543 1.5543 1.6369 1.6369 3.4622 3.4622 9.1327 9.1327 9.4036 9.4036 10.6832 10.6832 k = 0.0000 0.0000 0.0214 ( 4182 PWs) bands (ev): -48.3856 -48.3856 -48.3398 -48.3398 -20.5481 -20.5481 -20.3749 -20.3749 -20.3398 -20.3398 -20.2016 -20.2016 -20.1461 -20.1461 -20.1365 -20.1365 -14.8977 -14.8977 -14.5772 -14.5772 -3.2407 -3.2407 -1.8255 -1.8255 0.9857 0.9857 1.2162 1.2162 1.5500 1.5500 1.6359 1.6359 3.4732 3.4732 9.0106 9.0106 9.5276 9.5276 10.6869 10.6869 k = 0.0000 0.0000 0.0322 ( 4189 PWs) bands (ev): -48.3856 -48.3856 -48.3398 -48.3398 -20.5481 -20.5481 -20.3750 -20.3750 -20.3398 -20.3398 -20.2017 -20.2017 -20.1461 -20.1461 -20.1365 -20.1365 -14.8964 -14.8964 -14.5784 -14.5784 -3.2364 -3.2364 -1.8323 -1.8323 0.9867 0.9867 1.2174 1.2174 1.5429 1.5429 1.6343 1.6343 3.4915 3.4915 8.8865 8.8865 9.6548 9.6548 10.6929 10.6929 k = 0.0000 0.0000 0.0429 ( 4194 PWs) bands (ev): -48.3856 -48.3856 -48.3398 -48.3398 -20.5479 -20.5479 -20.3752 -20.3752 -20.3398 -20.3398 -20.2018 -20.2018 -20.1461 -20.1461 -20.1366 -20.1366 -14.8947 -14.8947 -14.5802 -14.5802 -3.2305 -3.2305 -1.8416 -1.8416 0.9880 0.9880 1.2192 1.2192 1.5333 1.5333 1.6321 1.6321 3.5166 3.5166 8.7626 8.7626 9.7831 9.7831 10.7013 10.7013 k = 0.0000 0.0000 0.0536 ( 4199 PWs) bands (ev): -48.3856 -48.3856 -48.3398 -48.3398 -20.5478 -20.5478 -20.3754 -20.3754 -20.3397 -20.3397 -20.2019 -20.2019 -20.1461 -20.1461 -20.1366 -20.1366 -14.8925 -14.8925 -14.5824 -14.5824 -3.2228 -3.2228 -1.8536 -1.8536 0.9897 0.9897 1.2215 1.2215 1.5214 1.5214 1.6293 1.6293 3.5483 3.5483 8.6392 8.6392 9.9120 9.9120 10.7121 10.7121 k = 0.0000 0.0000 0.0643 ( 4205 PWs) bands (ev): -48.3856 -48.3856 -48.3398 -48.3398 -20.5476 -20.5476 -20.3756 -20.3756 -20.3397 -20.3397 -20.2021 -20.2021 -20.1461 -20.1461 -20.1366 -20.1366 -14.8898 -14.8898 -14.5850 -14.5850 -3.2134 -3.2134 -1.8681 -1.8681 0.9918 0.9918 1.2243 1.2243 1.5074 1.5074 1.6260 1.6260 3.5862 3.5862 8.5166 8.5166 10.0414 10.0414 10.7252 10.7252 k = 0.0000 0.0000 0.0751 ( 4205 PWs) bands (ev): -48.3856 -48.3856 -48.3398 -48.3398 -20.5473 -20.5473 -20.3759 -20.3759 -20.3396 -20.3396 -20.2022 -20.2022 -20.1462 -20.1462 -20.1367 -20.1367 -14.8866 -14.8866 -14.5882 -14.5882 -3.2024 -3.2024 -1.8849 -1.8849 0.9941 0.9941 1.2275 1.2275 1.4918 1.4918 1.6221 1.6221 3.6298 3.6298 8.3948 8.3948 10.1711 10.1711 10.7404 10.7404 k = 0.0000 0.0000 0.0858 ( 4207 PWs) bands (ev): -48.3856 -48.3856 -48.3398 -48.3398 -20.5470 -20.5470 -20.3762 -20.3762 -20.3395 -20.3395 -20.2024 -20.2024 -20.1462 -20.1462 -20.1367 -20.1367 -14.8829 -14.8829 -14.5918 -14.5918 -3.1898 -3.1898 -1.9041 -1.9041 0.9968 0.9968 1.2312 1.2312 1.4750 1.4750 1.6178 1.6178 3.6787 3.6787 8.2741 8.2741 10.3010 10.3010 10.7579 10.7579 k = 0.0000 0.0000 0.0965 ( 4206 PWs) bands (ev): -48.3856 -48.3856 -48.3398 -48.3398 -20.5467 -20.5467 -20.3765 -20.3765 -20.3394 -20.3394 -20.2026 -20.2026 -20.1462 -20.1462 -20.1367 -20.1367 -14.8789 -14.8789 -14.5958 -14.5958 -3.1756 -3.1756 -1.9254 -1.9254 0.9998 0.9998 1.2353 1.2353 1.4571 1.4571 1.6129 1.6129 3.7323 3.7323 8.1545 8.1545 10.4309 10.4309 10.7774 10.7774 k = 0.0000 0.0000 0.1072 ( 4204 PWs) bands (ev): -48.3856 -48.3856 -48.3399 -48.3399 -20.5464 -20.5464 -20.3768 -20.3768 -20.3393 -20.3393 -20.2028 -20.2028 -20.1462 -20.1462 -20.1367 -20.1367 -14.8743 -14.8743 -14.6003 -14.6003 -3.1598 -3.1598 -1.9488 -1.9488 1.0031 1.0031 1.2399 1.2399 1.4386 1.4386 1.6076 1.6076 3.7902 3.7902 8.0362 8.0362 10.5606 10.5606 10.7988 10.7988 k = 0.0000 0.0000 0.1180 ( 4202 PWs) bands (ev): -48.3856 -48.3856 -48.3399 -48.3399 -20.5460 -20.5460 -20.3771 -20.3771 -20.3392 -20.3392 -20.2030 -20.2030 -20.1462 -20.1462 -20.1367 -20.1367 -14.8694 -14.8694 -14.6051 -14.6051 -3.1426 -3.1426 -1.9742 -1.9742 1.0065 1.0065 1.2449 1.2449 1.4196 1.4196 1.6019 1.6019 3.8518 3.8518 7.9192 7.9192 10.6899 10.6899 10.8221 10.8221 k = 0.0000 0.0000 0.1287 ( 4202 PWs) bands (ev): -48.3856 -48.3856 -48.3399 -48.3399 -20.5456 -20.5456 -20.3775 -20.3775 -20.3391 -20.3391 -20.2033 -20.2033 -20.1462 -20.1462 -20.1367 -20.1367 -14.8641 -14.8641 -14.6104 -14.6104 -3.1238 -3.1238 -2.0012 -2.0012 1.0102 1.0102 1.2502 1.2502 1.4006 1.4006 1.5958 1.5958 3.9167 3.9167 7.8037 7.8037 10.8182 10.8182 10.8476 10.8476 k = 0.0000 0.0000 0.1394 ( 4205 PWs) bands (ev): -48.3856 -48.3856 -48.3399 -48.3399 -20.5453 -20.5453 -20.3779 -20.3779 -20.3391 -20.3391 -20.2035 -20.2035 -20.1462 -20.1462 -20.1368 -20.1368 -14.8584 -14.8584 -14.6161 -14.6161 -3.1037 -3.1037 -2.0299 -2.0299 1.0141 1.0141 1.2558 1.2558 1.3817 1.3817 1.5893 1.5893 3.9844 3.9844 7.6899 7.6899 10.8728 10.8728 10.9474 10.9474 k = 0.0000 0.0000 0.1501 ( 4211 PWs) bands (ev): -48.3856 -48.3856 -48.3399 -48.3399 -20.5449 -20.5449 -20.3783 -20.3783 -20.3390 -20.3390 -20.2038 -20.2038 -20.1462 -20.1462 -20.1368 -20.1368 -14.8523 -14.8523 -14.6221 -14.6221 -3.0822 -3.0822 -2.0599 -2.0599 1.0181 1.0181 1.2617 1.2617 1.3631 1.3631 1.5825 1.5825 4.0543 4.0543 7.5781 7.5781 10.9005 10.9005 11.0742 11.0742 k = 0.0000 0.0000 0.1609 ( 4210 PWs) bands (ev): -48.3855 -48.3855 -48.3399 -48.3399 -20.5445 -20.5445 -20.3786 -20.3786 -20.3389 -20.3389 -20.2040 -20.2040 -20.1462 -20.1462 -20.1369 -20.1369 -14.8459 -14.8459 -14.6284 -14.6284 -3.0594 -3.0594 -2.0912 -2.0912 1.0223 1.0223 1.2679 1.2679 1.3450 1.3450 1.5755 1.5755 4.1259 4.1259 7.4685 7.4685 10.9291 10.9291 11.1996 11.1996 k = 0.0000 0.0000 0.1716 ( 4216 PWs) bands (ev): -48.3855 -48.3855 -48.3399 -48.3399 -20.5441 -20.5441 -20.3790 -20.3790 -20.3388 -20.3388 -20.2042 -20.2042 -20.1462 -20.1462 -20.1369 -20.1369 -14.8392 -14.8392 -14.6351 -14.6351 -3.0355 -3.0355 -2.1236 -2.1236 1.0265 1.0265 1.2742 1.2742 1.3277 1.3277 1.5683 1.5683 4.1987 4.1987 7.3613 7.3613 10.9584 10.9584 11.3229 11.3229 k = 0.0000 0.0000 0.1823 ( 4213 PWs) bands (ev): -48.3855 -48.3855 -48.3399 -48.3399 -20.5437 -20.5437 -20.3794 -20.3794 -20.3387 -20.3387 -20.2045 -20.2045 -20.1462 -20.1462 -20.1369 -20.1369 -14.8322 -14.8322 -14.6420 -14.6420 -3.0105 -3.0105 -2.1567 -2.1567 1.0309 1.0309 1.2804 1.2804 1.3113 1.3113 1.5609 1.5609 4.2721 4.2721 7.2571 7.2571 10.9881 10.9881 11.4436 11.4436 k = 0.0000 0.0000 0.1930 ( 4212 PWs) bands (ev): -48.3855 -48.3855 -48.3399 -48.3399 -20.5433 -20.5433 -20.3798 -20.3798 -20.3386 -20.3386 -20.2047 -20.2047 -20.1462 -20.1462 -20.1369 -20.1369 -14.8249 -14.8249 -14.6492 -14.6492 -2.9845 -2.9845 -2.1904 -2.1904 1.0352 1.0352 1.2850 1.2850 1.2976 1.2976 1.5535 1.5535 4.3454 4.3454 7.1562 7.1562 11.0178 11.0178 11.5608 11.5608 k = 0.0000 0.0000 0.2038 ( 4209 PWs) bands (ev): -48.3855 -48.3855 -48.3399 -48.3399 -20.5429 -20.5429 -20.3801 -20.3801 -20.3385 -20.3385 -20.2049 -20.2049 -20.1462 -20.1462 -20.1369 -20.1369 -14.8175 -14.8175 -14.6566 -14.6566 -2.9579 -2.9579 -2.2245 -2.2245 1.0396 1.0396 1.2779 1.2779 1.2965 1.2965 1.5462 1.5462 4.4178 4.4178 7.0593 7.0593 11.0471 11.0471 11.6736 11.6736 k = 0.0000 0.0000 0.2145 ( 4197 PWs) bands (ev): -48.3855 -48.3855 -48.3399 -48.3399 -20.5426 -20.5426 -20.3804 -20.3804 -20.3384 -20.3384 -20.2050 -20.2050 -20.1462 -20.1462 -20.1369 -20.1369 -14.8098 -14.8098 -14.6642 -14.6642 -2.9306 -2.9306 -2.2585 -2.2585 1.0439 1.0439 1.2650 1.2650 1.3023 1.3023 1.5389 1.5389 4.4885 4.4885 6.9672 6.9672 11.0755 11.0755 11.7807 11.7807 k = 0.0000 0.0000 0.2252 ( 4195 PWs) bands (ev): -48.3855 -48.3855 -48.3399 -48.3399 -20.5422 -20.5422 -20.3807 -20.3807 -20.3383 -20.3383 -20.2052 -20.2052 -20.1462 -20.1462 -20.1369 -20.1369 -14.8021 -14.8021 -14.6719 -14.6719 -2.9032 -2.9032 -2.2922 -2.2922 1.0481 1.0481 1.2527 1.2527 1.3084 1.3084 1.5319 1.5319 4.5563 4.5563 6.8806 6.8806 11.1026 11.1026 11.8806 11.8806 k = 0.0000 0.0000 0.2359 ( 4197 PWs) bands (ev): -48.3855 -48.3855 -48.3399 -48.3399 -20.5420 -20.5420 -20.3809 -20.3809 -20.3383 -20.3383 -20.2054 -20.2054 -20.1462 -20.1462 -20.1370 -20.1370 -14.7943 -14.7943 -14.6797 -14.6797 -2.8759 -2.8759 -2.3250 -2.3250 1.0521 1.0521 1.2415 1.2415 1.3144 1.3144 1.5253 1.5253 4.6202 4.6202 6.8008 6.8008 11.1278 11.1278 11.9715 11.9715 k = 0.0000 0.0000 0.2467 ( 4197 PWs) bands (ev): -48.3855 -48.3855 -48.3399 -48.3399 -20.5418 -20.5418 -20.3811 -20.3811 -20.3382 -20.3382 -20.2055 -20.2055 -20.1462 -20.1462 -20.1370 -20.1370 -14.7865 -14.7865 -14.6874 -14.6874 -2.8493 -2.8493 -2.3564 -2.3564 1.0557 1.0557 1.2316 1.2316 1.3199 1.3199 1.5193 1.5193 4.6786 4.6786 6.7290 6.7290 11.1505 11.1505 12.0515 12.0515 k = 0.0000 0.0000 0.2574 ( 4197 PWs) bands (ev): -48.3855 -48.3855 -48.3399 -48.3399 -20.5416 -20.5416 -20.3813 -20.3813 -20.3382 -20.3382 -20.2056 -20.2056 -20.1462 -20.1462 -20.1370 -20.1370 -14.7790 -14.7790 -14.6949 -14.6949 -2.8242 -2.8242 -2.3855 -2.3855 1.0590 1.0590 1.2232 1.2232 1.3249 1.3249 1.5139 1.5139 4.7300 4.7300 6.6668 6.6668 11.1701 11.1701 12.1187 12.1187 k = 0.0000 0.0000 0.2681 ( 4197 PWs) bands (ev): -48.3855 -48.3855 -48.3400 -48.3400 -20.5414 -20.5414 -20.3815 -20.3815 -20.3382 -20.3382 -20.2057 -20.2057 -20.1462 -20.1462 -20.1370 -20.1370 -14.7719 -14.7719 -14.7020 -14.7020 -2.8018 -2.8018 -2.4111 -2.4111 1.0618 1.0618 1.2165 1.2165 1.3290 1.3290 1.5095 1.5095 4.7726 4.7726 6.6158 6.6158 11.1861 11.1861 12.1716 12.1716 k = 0.0000 0.0000 0.2788 ( 4195 PWs) bands (ev): -48.3855 -48.3855 -48.3400 -48.3400 -20.5413 -20.5413 -20.3815 -20.3815 -20.3382 -20.3382 -20.2057 -20.2057 -20.1462 -20.1462 -20.1370 -20.1370 -14.7657 -14.7657 -14.7082 -14.7082 -2.7836 -2.7836 -2.4317 -2.4317 1.0639 1.0639 1.2115 1.2115 1.3321 1.3321 1.5061 1.5061 4.8046 4.8046 6.5778 6.5778 11.1979 11.1979 12.2094 12.2094 k = 0.0000 0.0000 0.2895 ( 4197 PWs) bands (ev): -48.3855 -48.3855 -48.3400 -48.3400 -20.5413 -20.5413 -20.3816 -20.3816 -20.3381 -20.3381 -20.2058 -20.2058 -20.1462 -20.1462 -20.1370 -20.1370 -14.7611 -14.7611 -14.7127 -14.7127 -2.7714 -2.7714 -2.4452 -2.4452 1.0652 1.0652 1.2085 1.2085 1.3340 1.3340 1.5041 1.5041 4.8246 4.8246 6.5543 6.5543 11.2051 11.2051 12.2319 12.2319 k = 0.0000 0.0000 0.3003 ( 4204 PWs) bands (ev): -48.3855 -48.3855 -48.3400 -48.3400 -20.5413 -20.5413 -20.3817 -20.3817 -20.3381 -20.3381 -20.2059 -20.2059 -20.1462 -20.1462 -20.1370 -20.1370 -14.7594 -14.7594 -14.7144 -14.7144 -2.7671 -2.7671 -2.4500 -2.4500 1.0657 1.0657 1.2074 1.2074 1.3347 1.3347 1.5034 1.5034 4.8314 4.8314 6.5463 6.5463 11.2076 11.2076 12.2394 12.2394 k = 0.0000 0.0000 0.3003 ( 4204 PWs) bands (ev): -48.3855 -48.3855 -48.3400 -48.3400 -20.5413 -20.5413 -20.3817 -20.3817 -20.3381 -20.3381 -20.2059 -20.2059 -20.1462 -20.1462 -20.1370 -20.1370 -14.7594 -14.7594 -14.7144 -14.7144 -2.7671 -2.7671 -2.4500 -2.4500 1.0657 1.0657 1.2074 1.2074 1.3347 1.3347 1.5034 1.5034 4.8314 4.8314 6.5463 6.5463 11.2076 11.2076 12.2394 12.2394 k = 0.0000 0.0109 0.3003 ( 4201 PWs) bands (ev): -48.3855 -48.3855 -48.3400 -48.3400 -20.5413 -20.5413 -20.3817 -20.3817 -20.3381 -20.3381 -20.2059 -20.2059 -20.1463 -20.1463 -20.1370 -20.1370 -14.7592 -14.7592 -14.7142 -14.7142 -2.7685 -2.7685 -2.4490 -2.4490 1.0617 1.0617 1.2084 1.2084 1.3347 1.3347 1.5034 1.5034 4.8327 4.8327 6.5494 6.5494 11.2077 11.2077 12.2270 12.2270 k = 0.0000 0.0217 0.3003 ( 4201 PWs) bands (ev): -48.3855 -48.3855 -48.3400 -48.3400 -20.5413 -20.5413 -20.3817 -20.3817 -20.3381 -20.3381 -20.2059 -20.2059 -20.1466 -20.1466 -20.1371 -20.1371 -14.7585 -14.7585 -14.7135 -14.7135 -2.7726 -2.7726 -2.4461 -2.4461 1.0503 1.0503 1.2108 1.2108 1.3347 1.3347 1.5036 1.5036 4.8367 4.8367 6.5586 6.5586 11.2082 11.2082 12.1926 12.1926 k = 0.0000 0.0326 0.3003 ( 4199 PWs) bands (ev): -48.3854 -48.3854 -48.3399 -48.3399 -20.5413 -20.5413 -20.3817 -20.3817 -20.3380 -20.3380 -20.2060 -20.2060 -20.1470 -20.1470 -20.1373 -20.1373 -14.7574 -14.7574 -14.7123 -14.7123 -2.7793 -2.7793 -2.4414 -2.4414 1.0327 1.0327 1.2136 1.2136 1.3347 1.3347 1.5040 1.5040 4.8432 4.8432 6.5739 6.5739 11.2089 11.2089 12.1418 12.1418 k = 0.0000 0.0434 0.3003 ( 4198 PWs) bands (ev): -48.3854 -48.3854 -48.3399 -48.3399 -20.5413 -20.5413 -20.3818 -20.3818 -20.3380 -20.3380 -20.2061 -20.2061 -20.1476 -20.1476 -20.1375 -20.1375 -14.7559 -14.7559 -14.7107 -14.7107 -2.7882 -2.7882 -2.4352 -2.4352 1.0101 1.0101 1.2158 1.2158 1.3347 1.3347 1.5045 1.5045 4.8523 4.8523 6.5951 6.5951 11.2097 11.2097 12.0798 12.0798 k = 0.0000 0.0543 0.3003 ( 4193 PWs) bands (ev): -48.3854 -48.3854 -48.3399 -48.3399 -20.5413 -20.5413 -20.3818 -20.3818 -20.3379 -20.3379 -20.2063 -20.2063 -20.1483 -20.1483 -20.1378 -20.1378 -14.7540 -14.7540 -14.7086 -14.7086 -2.7993 -2.7993 -2.4279 -2.4279 0.9834 0.9834 1.2166 1.2166 1.3346 1.3346 1.5052 1.5052 4.8637 4.8637 6.6222 6.6222 11.2107 11.2107 12.0101 12.0101 k = 0.0000 0.0651 0.3003 ( 4201 PWs) bands (ev): -48.3854 -48.3854 -48.3399 -48.3399 -20.5413 -20.5413 -20.3819 -20.3819 -20.3379 -20.3379 -20.2066 -20.2066 -20.1491 -20.1491 -20.1382 -20.1382 -14.7516 -14.7516 -14.7060 -14.7060 -2.8121 -2.8121 -2.4196 -2.4196 0.9534 0.9534 1.2156 1.2156 1.3346 1.3346 1.5059 1.5059 4.8774 4.8774 6.6549 6.6549 11.2117 11.2117 11.9351 11.9351 k = 0.0000 0.0760 0.3003 ( 4202 PWs) bands (ev): -48.3853 -48.3853 -48.3399 -48.3399 -20.5414 -20.5414 -20.3821 -20.3821 -20.3378 -20.3378 -20.2068 -20.2068 -20.1501 -20.1501 -20.1386 -20.1386 -14.7489 -14.7489 -14.7030 -14.7030 -2.8264 -2.8264 -2.4106 -2.4106 0.9208 0.9208 1.2126 1.2126 1.3345 1.3345 1.5068 1.5068 4.8931 4.8931 6.6930 6.6930 11.2124 11.2124 11.8563 11.8563 k = 0.0000 0.0868 0.3003 ( 4202 PWs) bands (ev): -48.3853 -48.3853 -48.3398 -48.3398 -20.5414 -20.5414 -20.3822 -20.3822 -20.3376 -20.3376 -20.2072 -20.2072 -20.1512 -20.1512 -20.1392 -20.1392 -14.7458 -14.7458 -14.6996 -14.6996 -2.8420 -2.8420 -2.4013 -2.4013 0.8860 0.8860 1.2075 1.2075 1.3344 1.3344 1.5079 1.5079 4.9107 4.9107 6.7364 6.7364 11.2128 11.2128 11.7748 11.7748 k = 0.0000 0.0977 0.3003 ( 4204 PWs) bands (ev): -48.3852 -48.3852 -48.3398 -48.3398 -20.5415 -20.5415 -20.3824 -20.3824 -20.3375 -20.3375 -20.2076 -20.2076 -20.1523 -20.1523 -20.1397 -20.1397 -14.7422 -14.7422 -14.6957 -14.6957 -2.8587 -2.8587 -2.3918 -2.3918 0.8494 0.8494 1.2004 1.2004 1.3343 1.3343 1.5090 1.5090 4.9299 4.9299 6.7846 6.7846 11.2125 11.2125 11.6915 11.6915 k = 0.0000 0.1085 0.3003 ( 4196 PWs) bands (ev): -48.3852 -48.3852 -48.3398 -48.3398 -20.5415 -20.5415 -20.3825 -20.3825 -20.3374 -20.3374 -20.2080 -20.2080 -20.1535 -20.1535 -20.1404 -20.1404 -14.7384 -14.7384 -14.6915 -14.6915 -2.8763 -2.8763 -2.3823 -2.3823 0.8114 0.8114 1.1913 1.1913 1.3343 1.3343 1.5103 1.5103 4.9506 4.9506 6.8376 6.8376 11.2111 11.2111 11.6072 11.6072 k = 0.0000 0.1194 0.3003 ( 4201 PWs) bands (ev): -48.3851 -48.3851 -48.3397 -48.3397 -20.5415 -20.5415 -20.3828 -20.3828 -20.3372 -20.3372 -20.2085 -20.2085 -20.1547 -20.1547 -20.1412 -20.1412 -14.7342 -14.7342 -14.6869 -14.6869 -2.8946 -2.8946 -2.3730 -2.3730 0.7725 0.7725 1.1803 1.1803 1.3341 1.3341 1.5118 1.5118 4.9724 4.9724 6.8949 6.8949 11.2081 11.2081 11.5227 11.5227 k = 0.0000 0.1302 0.3003 ( 4198 PWs) bands (ev): -48.3851 -48.3851 -48.3397 -48.3397 -20.5416 -20.5416 -20.3830 -20.3830 -20.3371 -20.3371 -20.2090 -20.2090 -20.1560 -20.1560 -20.1421 -20.1421 -14.7297 -14.7297 -14.6819 -14.6819 -2.9136 -2.9136 -2.3641 -2.3641 0.7329 0.7329 1.1676 1.1676 1.3340 1.3340 1.5133 1.5133 4.9953 4.9953 6.9562 6.9562 11.2021 11.2021 11.4394 11.4394 k = 0.0000 0.1411 0.3003 ( 4197 PWs) bands (ev): -48.3850 -48.3850 -48.3396 -48.3396 -20.5417 -20.5417 -20.3832 -20.3832 -20.3369 -20.3369 -20.2097 -20.2097 -20.1573 -20.1573 -20.1430 -20.1430 -14.7249 -14.7249 -14.6766 -14.6766 -2.9331 -2.9331 -2.3556 -2.3556 0.6930 0.6930 1.1535 1.1535 1.3339 1.3339 1.5150 1.5150 5.0189 5.0189 7.0213 7.0213 11.1908 11.1908 11.3598 11.3598 k = 0.0000 0.1519 0.3003 ( 4196 PWs) bands (ev): -48.3849 -48.3849 -48.3396 -48.3396 -20.5418 -20.5418 -20.3835 -20.3835 -20.3368 -20.3368 -20.2104 -20.2104 -20.1586 -20.1586 -20.1440 -20.1440 -14.7198 -14.7198 -14.6709 -14.6709 -2.9530 -2.9530 -2.3478 -2.3478 0.6530 0.6530 1.1380 1.1380 1.3338 1.3338 1.5167 1.5167 5.0430 5.0430 7.0898 7.0898 11.1675 11.1675 11.2907 11.2907 k = 0.0000 0.1628 0.3003 ( 4189 PWs) bands (ev): -48.3848 -48.3848 -48.3395 -48.3395 -20.5418 -20.5418 -20.3837 -20.3837 -20.3366 -20.3366 -20.2111 -20.2111 -20.1598 -20.1598 -20.1451 -20.1451 -14.7145 -14.7145 -14.6649 -14.6649 -2.9733 -2.9733 -2.3407 -2.3407 0.6134 0.6134 1.1214 1.1214 1.3336 1.3336 1.5186 1.5186 5.0674 5.0674 7.1615 7.1615 11.1205 11.1205 11.2435 11.2435 k = 0.0000 0.1736 0.3003 ( 4194 PWs) bands (ev): -48.3848 -48.3848 -48.3395 -48.3395 -20.5419 -20.5419 -20.3840 -20.3840 -20.3365 -20.3365 -20.2120 -20.2120 -20.1611 -20.1611 -20.1462 -20.1462 -14.7090 -14.7090 -14.6587 -14.6587 -2.9938 -2.9938 -2.3345 -2.3345 0.5743 0.5743 1.1039 1.1039 1.3334 1.3334 1.5205 1.5205 5.0920 5.0920 7.2359 7.2359 11.0520 11.0520 11.2160 11.2160 k = 0.0000 0.1845 0.3003 ( 4195 PWs) bands (ev): -48.3847 -48.3847 -48.3394 -48.3394 -20.5420 -20.5420 -20.3844 -20.3844 -20.3363 -20.3363 -20.2129 -20.2129 -20.1623 -20.1623 -20.1474 -20.1474 -14.7033 -14.7033 -14.6522 -14.6522 -3.0146 -3.0146 -2.3291 -2.3291 0.5360 0.5360 1.0856 1.0856 1.3332 1.3332 1.5226 1.5226 5.1164 5.1164 7.3128 7.3128 10.9748 10.9748 11.1953 11.1953 k = 0.0000 0.1953 0.3003 ( 4203 PWs) bands (ev): -48.3846 -48.3846 -48.3394 -48.3394 -20.5422 -20.5422 -20.3847 -20.3847 -20.3362 -20.3362 -20.2139 -20.2139 -20.1636 -20.1636 -20.1487 -20.1487 -14.6974 -14.6974 -14.6455 -14.6455 -3.0354 -3.0354 -2.3247 -2.3247 0.4988 0.4988 1.0667 1.0667 1.3329 1.3329 1.5247 1.5247 5.1406 5.1406 7.3918 7.3918 10.8952 10.8952 11.1749 11.1749 k = 0.0000 0.2062 0.3003 ( 4211 PWs) bands (ev): -48.3845 -48.3845 -48.3393 -48.3393 -20.5423 -20.5423 -20.3852 -20.3852 -20.3360 -20.3360 -20.2149 -20.2149 -20.1647 -20.1647 -20.1501 -20.1501 -14.6914 -14.6914 -14.6386 -14.6386 -3.0563 -3.0563 -2.3213 -2.3213 0.4629 0.4629 1.0475 1.0475 1.3327 1.3327 1.5270 1.5270 5.1644 5.1644 7.4725 7.4725 10.8156 10.8156 11.1525 11.1525 k = 0.0000 0.2170 0.3003 ( 4209 PWs) bands (ev): -48.3845 -48.3845 -48.3393 -48.3393 -20.5424 -20.5424 -20.3855 -20.3855 -20.3358 -20.3358 -20.2160 -20.2160 -20.1658 -20.1658 -20.1514 -20.1514 -14.6854 -14.6854 -14.6315 -14.6315 -3.0771 -3.0771 -2.3190 -2.3190 0.4285 0.4285 1.0280 1.0280 1.3324 1.3324 1.5293 1.5293 5.1876 5.1876 7.5548 7.5548 10.7369 10.7369 11.1270 11.1270 k = 0.0000 0.2279 0.3003 ( 4201 PWs) bands (ev): -48.3844 -48.3844 -48.3392 -48.3392 -20.5425 -20.5425 -20.3860 -20.3860 -20.3356 -20.3356 -20.2172 -20.2172 -20.1668 -20.1668 -20.1527 -20.1527 -14.6792 -14.6792 -14.6243 -14.6243 -3.0978 -3.0978 -2.3178 -2.3178 0.3958 0.3958 1.0085 1.0085 1.3321 1.3321 1.5316 1.5316 5.2101 5.2101 7.6382 7.6382 10.6596 10.6596 11.0980 11.0980 k = 0.0000 0.2387 0.3003 ( 4205 PWs) bands (ev): -48.3843 -48.3843 -48.3392 -48.3392 -20.5426 -20.5426 -20.3864 -20.3864 -20.3355 -20.3355 -20.2184 -20.2184 -20.1677 -20.1677 -20.1541 -20.1541 -14.6730 -14.6730 -14.6170 -14.6170 -3.1184 -3.1184 -2.3177 -2.3177 0.3648 0.3648 0.9890 0.9890 1.3318 1.3318 1.5341 1.5341 5.2318 5.2318 7.7224 7.7224 10.5840 10.5840 11.0657 11.0657 k = 0.0000 0.2496 0.3003 ( 4204 PWs) bands (ev): -48.3842 -48.3842 -48.3391 -48.3391 -20.5427 -20.5427 -20.3869 -20.3869 -20.3353 -20.3353 -20.2196 -20.2196 -20.1686 -20.1686 -20.1555 -20.1555 -14.6669 -14.6669 -14.6096 -14.6096 -3.1387 -3.1387 -2.3188 -2.3188 0.3358 0.3358 0.9697 0.9697 1.3314 1.3314 1.5366 1.5366 5.2526 5.2526 7.8071 7.8071 10.5100 10.5100 11.0301 11.0301 k = 0.0000 0.2604 0.3003 ( 4206 PWs) bands (ev): -48.3841 -48.3841 -48.3390 -48.3390 -20.5429 -20.5429 -20.3874 -20.3874 -20.3351 -20.3351 -20.2209 -20.2209 -20.1694 -20.1694 -20.1569 -20.1569 -14.6607 -14.6607 -14.6021 -14.6021 -3.1588 -3.1588 -2.3210 -2.3210 0.3089 0.3089 0.9507 0.9507 1.3310 1.3310 1.5391 1.5391 5.2723 5.2723 7.8920 7.8920 10.4378 10.4378 10.9920 10.9920 k = 0.0000 0.2713 0.3003 ( 4215 PWs) bands (ev): -48.3840 -48.3840 -48.3390 -48.3390 -20.5430 -20.5430 -20.3879 -20.3879 -20.3350 -20.3350 -20.2222 -20.2222 -20.1702 -20.1702 -20.1583 -20.1583 -14.6547 -14.6547 -14.5946 -14.5946 -3.1784 -3.1784 -2.3243 -2.3243 0.2840 0.2840 0.9320 0.9320 1.3305 1.3305 1.5417 1.5417 5.2909 5.2909 7.9766 7.9766 10.3674 10.3674 10.9519 10.9519 k = 0.0000 0.2821 0.3003 ( 4218 PWs) bands (ev): -48.3840 -48.3840 -48.3389 -48.3389 -20.5432 -20.5432 -20.3884 -20.3884 -20.3349 -20.3349 -20.2236 -20.2236 -20.1710 -20.1710 -20.1597 -20.1597 -14.6487 -14.6487 -14.5871 -14.5871 -3.1976 -3.1976 -2.3286 -2.3286 0.2613 0.2613 0.9139 0.9139 1.3299 1.3299 1.5443 1.5443 5.3084 5.3084 8.0607 8.0607 10.2984 10.2984 10.9109 10.9109 k = 0.0000 0.2930 0.3003 ( 4220 PWs) bands (ev): -48.3839 -48.3839 -48.3389 -48.3389 -20.5433 -20.5433 -20.3890 -20.3890 -20.3347 -20.3347 -20.2249 -20.2249 -20.1716 -20.1716 -20.1610 -20.1610 -14.6429 -14.6429 -14.5796 -14.5796 -3.2164 -3.2164 -2.3339 -2.3339 0.2408 0.2408 0.8962 0.8962 1.3294 1.3294 1.5470 1.5470 5.3247 5.3247 8.1439 8.1439 10.2307 10.2307 10.8701 10.8701 k = 0.0000 0.3038 0.3003 ( 4216 PWs) bands (ev): -48.3838 -48.3838 -48.3388 -48.3388 -20.5435 -20.5435 -20.3895 -20.3895 -20.3346 -20.3346 -20.2262 -20.2262 -20.1722 -20.1722 -20.1622 -20.1622 -14.6373 -14.6373 -14.5722 -14.5722 -3.2345 -3.2345 -2.3401 -2.3401 0.2224 0.2224 0.8792 0.8792 1.3287 1.3287 1.5496 1.5496 5.3398 5.3398 8.2258 8.2258 10.1640 10.1640 10.8306 10.8306 k = 0.0000 0.3147 0.3003 ( 4214 PWs) bands (ev): -48.3837 -48.3837 -48.3388 -48.3388 -20.5436 -20.5436 -20.3900 -20.3900 -20.3345 -20.3345 -20.2274 -20.2274 -20.1728 -20.1728 -20.1635 -20.1635 -14.6319 -14.6319 -14.5649 -14.5649 -3.2521 -3.2521 -2.3471 -2.3471 0.2062 0.2062 0.8629 0.8629 1.3281 1.3281 1.5523 1.5523 5.3536 5.3536 8.3061 8.3061 10.0981 10.0981 10.7937 10.7937 k = 0.0000 0.3255 0.3003 ( 4214 PWs) bands (ev): -48.3836 -48.3836 -48.3387 -48.3387 -20.5438 -20.5438 -20.3905 -20.3905 -20.3343 -20.3343 -20.2286 -20.2286 -20.1733 -20.1733 -20.1647 -20.1647 -14.6267 -14.6267 -14.5577 -14.5577 -3.2689 -3.2689 -2.3549 -2.3549 0.1920 0.1920 0.8473 0.8473 1.3273 1.3273 1.5550 1.5550 5.3662 5.3662 8.3844 8.3844 10.0325 10.0325 10.7605 10.7605 k = 0.0000 0.3364 0.3003 ( 4214 PWs) bands (ev): -48.3836 -48.3836 -48.3387 -48.3387 -20.5439 -20.5439 -20.3911 -20.3911 -20.3342 -20.3342 -20.2298 -20.2298 -20.1739 -20.1739 -20.1658 -20.1658 -14.6218 -14.6218 -14.5506 -14.5506 -3.2850 -3.2850 -2.3633 -2.3633 0.1799 0.1799 0.8325 0.8325 1.3265 1.3265 1.5577 1.5577 5.3775 5.3775 8.4603 8.4603 9.9671 9.9671 10.7322 10.7322 k = 0.0000 0.3472 0.3003 ( 4215 PWs) bands (ev): -48.3835 -48.3835 -48.3386 -48.3386 -20.5440 -20.5440 -20.3916 -20.3916 -20.3341 -20.3341 -20.2310 -20.2310 -20.1744 -20.1744 -20.1668 -20.1668 -14.6172 -14.6172 -14.5437 -14.5437 -3.3002 -3.3002 -2.3722 -2.3722 0.1697 0.1697 0.8184 0.8184 1.3257 1.3257 1.5604 1.5604 5.3875 5.3875 8.5334 8.5334 9.9017 9.9017 10.7097 10.7097 k = 0.0000 0.3581 0.3003 ( 4215 PWs) bands (ev): -48.3834 -48.3834 -48.3386 -48.3386 -20.5442 -20.5442 -20.3921 -20.3921 -20.3340 -20.3340 -20.2320 -20.2320 -20.1749 -20.1749 -20.1678 -20.1678 -14.6129 -14.6129 -14.5370 -14.5370 -3.3146 -3.3146 -2.3814 -2.3814 0.1614 0.1614 0.8053 0.8053 1.3247 1.3247 1.5631 1.5631 5.3964 5.3964 8.6035 8.6035 9.8363 9.8363 10.6937 10.6937 k = 0.0000 0.3689 0.3003 ( 4216 PWs) bands (ev): -48.3834 -48.3834 -48.3385 -48.3385 -20.5443 -20.5443 -20.3926 -20.3926 -20.3340 -20.3340 -20.2330 -20.2330 -20.1755 -20.1755 -20.1686 -20.1686 -14.6091 -14.6091 -14.5305 -14.5305 -3.3281 -3.3281 -2.3909 -2.3909 0.1548 0.1548 0.7930 0.7930 1.3237 1.3237 1.5658 1.5658 5.4040 5.4040 8.6700 8.6700 9.7710 9.7710 10.6849 10.6849 k = 0.0000 0.3798 0.3003 ( 4214 PWs) bands (ev): -48.3833 -48.3833 -48.3385 -48.3385 -20.5445 -20.5445 -20.3931 -20.3931 -20.3339 -20.3339 -20.2340 -20.2340 -20.1759 -20.1759 -20.1693 -20.1693 -14.6056 -14.6056 -14.5243 -14.5243 -3.3407 -3.3407 -2.4004 -2.4004 0.1498 0.1498 0.7815 0.7815 1.3226 1.3226 1.5684 1.5684 5.4104 5.4104 8.7327 8.7327 9.7061 9.7061 10.6835 10.6835 k = 0.0000 0.3906 0.3003 ( 4210 PWs) bands (ev): -48.3832 -48.3832 -48.3384 -48.3384 -20.5446 -20.5446 -20.3935 -20.3935 -20.3338 -20.3338 -20.2348 -20.2348 -20.1764 -20.1764 -20.1700 -20.1700 -14.6025 -14.6025 -14.5183 -14.5183 -3.3522 -3.3522 -2.4099 -2.4099 0.1464 0.1464 0.7710 0.7710 1.3215 1.3215 1.5711 1.5711 5.4156 5.4156 8.7911 8.7911 9.6422 9.6422 10.6897 10.6897 k = 0.0000 0.4015 0.3003 ( 4207 PWs) bands (ev): -48.3832 -48.3832 -48.3384 -48.3384 -20.5447 -20.5447 -20.3939 -20.3939 -20.3337 -20.3337 -20.2356 -20.2356 -20.1769 -20.1769 -20.1705 -20.1705 -14.5999 -14.5999 -14.5126 -14.5126 -3.3627 -3.3627 -2.4192 -2.4192 0.1443 0.1443 0.7613 0.7613 1.3203 1.3203 1.5737 1.5737 5.4196 5.4196 8.8447 8.8447 9.5801 9.5801 10.7034 10.7034 k = 0.0000 0.4123 0.3003 ( 4203 PWs) bands (ev): -48.3831 -48.3831 -48.3384 -48.3384 -20.5449 -20.5449 -20.3942 -20.3942 -20.3337 -20.3337 -20.2362 -20.2362 -20.1774 -20.1774 -20.1709 -20.1709 -14.5977 -14.5977 -14.5072 -14.5072 -3.3721 -3.3721 -2.4282 -2.4282 0.1436 0.1436 0.7527 0.7527 1.3190 1.3190 1.5762 1.5762 5.4224 5.4224 8.8925 8.8925 9.5211 9.5211 10.7243 10.7243 k = 0.0000 0.4232 0.3003 ( 4206 PWs) bands (ev): -48.3831 -48.3831 -48.3383 -48.3383 -20.5450 -20.5450 -20.3946 -20.3946 -20.3337 -20.3337 -20.2369 -20.2369 -20.1779 -20.1779 -20.1713 -20.1713 -14.5960 -14.5960 -14.5021 -14.5021 -3.3805 -3.3805 -2.4367 -2.4367 0.1439 0.1439 0.7449 0.7449 1.3177 1.3177 1.5788 1.5788 5.4241 5.4241 8.9333 8.9333 9.4672 9.4672 10.7520 10.7520 k = 0.0000 0.4340 0.3003 ( 4209 PWs) bands (ev): -48.3831 -48.3831 -48.3383 -48.3383 -20.5451 -20.5451 -20.3949 -20.3949 -20.3336 -20.3336 -20.2374 -20.2374 -20.1783 -20.1783 -20.1716 -20.1716 -14.5949 -14.5949 -14.4973 -14.4973 -3.3878 -3.3878 -2.4447 -2.4447 0.1454 0.1454 0.7380 0.7380 1.3162 1.3162 1.5812 1.5812 5.4245 5.4245 8.9646 8.9646 9.4212 9.4212 10.7858 10.7858 k = 0.0000 0.4449 0.3003 ( 4208 PWs) bands (ev): -48.3830 -48.3830 -48.3383 -48.3383 -20.5452 -20.5452 -20.3951 -20.3951 -20.3336 -20.3336 -20.2378 -20.2378 -20.1787 -20.1787 -20.1718 -20.1718 -14.5942 -14.5942 -14.4929 -14.4929 -3.3939 -3.3939 -2.4519 -2.4519 0.1478 0.1478 0.7321 0.7321 1.3147 1.3147 1.5836 1.5836 5.4237 5.4237 8.9834 8.9834 9.3871 9.3871 10.8251 10.8251 k = 0.0000 0.4558 0.3003 ( 4205 PWs) bands (ev): -48.3830 -48.3830 -48.3383 -48.3383 -20.5453 -20.5453 -20.3953 -20.3953 -20.3336 -20.3336 -20.2382 -20.2382 -20.1790 -20.1790 -20.1720 -20.1720 -14.5941 -14.5941 -14.4889 -14.4889 -3.3990 -3.3990 -2.4583 -2.4583 0.1512 0.1512 0.7271 0.7271 1.3132 1.3132 1.5860 1.5860 5.4217 5.4217 8.9861 8.9861 9.3691 9.3691 10.8691 10.8691 k = 0.0000 0.4558 0.3003 ( 4205 PWs) bands (ev): -48.3830 -48.3830 -48.3383 -48.3383 -20.5453 -20.5453 -20.3953 -20.3953 -20.3336 -20.3336 -20.2382 -20.2382 -20.1790 -20.1790 -20.1720 -20.1720 -14.5941 -14.5941 -14.4889 -14.4889 -3.3990 -3.3990 -2.4583 -2.4583 0.1512 0.1512 0.7271 0.7271 1.3132 1.3132 1.5860 1.5860 5.4217 5.4217 8.9861 8.9861 9.3691 9.3691 10.8691 10.8691 k = 0.0000 0.4594 0.2902 ( 4197 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5450 -20.5450 -20.3955 -20.3955 -20.3335 -20.3335 -20.2383 -20.2383 -20.1791 -20.1791 -20.1721 -20.1721 -14.5951 -14.5951 -14.4869 -14.4869 -3.4058 -3.4058 -2.4510 -2.4510 0.1662 0.1662 0.7079 0.7079 1.3139 1.3139 1.5854 1.5854 5.4101 5.4101 8.9642 8.9642 9.4158 9.4158 10.9018 10.9018 k = 0.0000 0.4630 0.2802 ( 4195 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5447 -20.5447 -20.3956 -20.3956 -20.3335 -20.3335 -20.2385 -20.2385 -20.1793 -20.1793 -20.1722 -20.1722 -14.5961 -14.5961 -14.4849 -14.4849 -3.4120 -3.4120 -2.4444 -2.4444 0.1824 0.1824 0.6881 0.6881 1.3146 1.3146 1.5850 1.5850 5.3991 5.3991 8.9395 8.9395 9.4635 9.4635 10.9401 10.9401 k = 0.0000 0.4666 0.2702 ( 4196 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5444 -20.5444 -20.3958 -20.3958 -20.3334 -20.3334 -20.2387 -20.2387 -20.1795 -20.1795 -20.1723 -20.1723 -14.5971 -14.5971 -14.4831 -14.4831 -3.4177 -3.4177 -2.4385 -2.4385 0.1997 0.1997 0.6677 0.6677 1.3151 1.3151 1.5846 1.5846 5.3887 5.3887 8.9142 8.9142 9.5095 9.5095 10.9840 10.9840 k = 0.0000 0.4702 0.2602 ( 4198 PWs) bands (ev): -48.3829 -48.3829 -48.3383 -48.3383 -20.5442 -20.5442 -20.3960 -20.3960 -20.3334 -20.3334 -20.2389 -20.2389 -20.1796 -20.1796 -20.1724 -20.1724 -14.5981 -14.5981 -14.4813 -14.4813 -3.4227 -3.4227 -2.4332 -2.4332 0.2178 0.2178 0.6469 0.6469 1.3156 1.3156 1.5842 1.5842 5.3791 5.3791 8.8898 8.8898 9.5523 9.5523 11.0333 11.0333 k = 0.0000 0.4738 0.2502 ( 4200 PWs) bands (ev): -48.3829 -48.3829 -48.3383 -48.3383 -20.5440 -20.5440 -20.3961 -20.3961 -20.3333 -20.3333 -20.2390 -20.2390 -20.1797 -20.1797 -20.1724 -20.1724 -14.5990 -14.5990 -14.4798 -14.4798 -3.4272 -3.4272 -2.4286 -2.4286 0.2367 0.2367 0.6259 0.6259 1.3160 1.3160 1.5840 1.5840 5.3705 5.3705 8.8671 8.8671 9.5909 9.5909 11.0879 11.0879 k = 0.0000 0.4774 0.2401 ( 4206 PWs) bands (ev): -48.3829 -48.3829 -48.3383 -48.3383 -20.5438 -20.5438 -20.3962 -20.3962 -20.3334 -20.3334 -20.2391 -20.2391 -20.1799 -20.1799 -20.1725 -20.1725 -14.5998 -14.5998 -14.4784 -14.4784 -3.4311 -3.4311 -2.4246 -2.4246 0.2558 0.2558 0.6050 0.6050 1.3163 1.3163 1.5837 1.5837 5.3628 5.3628 8.8465 8.8465 9.6248 9.6248 11.1472 11.1472 k = 0.0000 0.4811 0.2301 ( 4206 PWs) bands (ev): -48.3829 -48.3829 -48.3383 -48.3383 -20.5436 -20.5436 -20.3963 -20.3963 -20.3333 -20.3333 -20.2392 -20.2392 -20.1800 -20.1800 -20.1726 -20.1726 -14.6006 -14.6006 -14.4771 -14.4771 -3.4343 -3.4343 -2.4213 -2.4213 0.2750 0.2750 0.5845 0.5845 1.3166 1.3166 1.5836 1.5836 5.3562 5.3562 8.8287 8.8287 9.6536 9.6536 11.2107 11.2107 k = 0.0000 0.4847 0.2201 ( 4207 PWs) bands (ev): -48.3829 -48.3829 -48.3383 -48.3383 -20.5434 -20.5434 -20.3964 -20.3964 -20.3333 -20.3333 -20.2393 -20.2393 -20.1801 -20.1801 -20.1727 -20.1727 -14.6012 -14.6012 -14.4761 -14.4761 -3.4370 -3.4370 -2.4187 -2.4187 0.2935 0.2935 0.5650 0.5650 1.3167 1.3167 1.5835 1.5835 5.3507 5.3507 8.8137 8.8137 9.6772 9.6772 11.2774 11.2774 k = 0.0000 0.4883 0.2101 ( 4205 PWs) bands (ev): -48.3829 -48.3829 -48.3383 -48.3383 -20.5433 -20.5433 -20.3965 -20.3965 -20.3333 -20.3333 -20.2394 -20.2394 -20.1802 -20.1802 -20.1727 -20.1727 -14.6017 -14.6017 -14.4753 -14.4753 -3.4391 -3.4391 -2.4166 -2.4166 0.3104 0.3104 0.5472 0.5472 1.3169 1.3169 1.5834 1.5834 5.3464 5.3464 8.8019 8.8019 9.6955 9.6955 11.3457 11.3457 k = 0.0000 0.4919 0.2000 ( 4204 PWs) bands (ev): -48.3829 -48.3829 -48.3383 -48.3383 -20.5433 -20.5433 -20.3965 -20.3965 -20.3333 -20.3333 -20.2394 -20.2394 -20.1802 -20.1802 -20.1727 -20.1727 -14.6020 -14.6020 -14.4747 -14.4747 -3.4406 -3.4406 -2.4151 -2.4151 0.3247 0.3247 0.5324 0.5324 1.3170 1.3170 1.5833 1.5833 5.3433 5.3433 8.7934 8.7934 9.7085 9.7085 11.4129 11.4129 k = 0.0000 0.4955 0.1900 ( 4209 PWs) bands (ev): -48.3829 -48.3829 -48.3383 -48.3383 -20.5432 -20.5432 -20.3965 -20.3965 -20.3333 -20.3333 -20.2394 -20.2394 -20.1803 -20.1803 -20.1727 -20.1727 -14.6023 -14.6023 -14.4744 -14.4744 -3.4414 -3.4414 -2.4143 -2.4143 0.3344 0.3344 0.5224 0.5224 1.3170 1.3170 1.5833 1.5833 5.3414 5.3414 8.7882 8.7882 9.7163 9.7163 11.4711 11.4711 k = 0.0000 0.4991 0.1800 ( 4206 PWs) bands (ev): -48.3829 -48.3829 -48.3383 -48.3383 -20.5432 -20.5432 -20.3965 -20.3965 -20.3333 -20.3333 -20.2394 -20.2394 -20.1803 -20.1803 -20.1727 -20.1727 -14.6023 -14.6023 -14.4743 -14.4743 -3.4417 -3.4417 -2.4140 -2.4140 0.3379 0.3379 0.5188 0.5188 1.3171 1.3171 1.5833 1.5833 5.3408 5.3408 8.7865 8.7865 9.7189 9.7189 11.4981 11.4981 k = 0.0000 0.4991 0.1800 ( 4206 PWs) bands (ev): -48.3829 -48.3829 -48.3383 -48.3383 -20.5432 -20.5432 -20.3965 -20.3965 -20.3333 -20.3333 -20.2394 -20.2394 -20.1803 -20.1803 -20.1727 -20.1727 -14.6023 -14.6023 -14.4743 -14.4743 -3.4417 -3.4417 -2.4140 -2.4140 0.3379 0.3379 0.5188 0.5188 1.3171 1.3171 1.5833 1.5833 5.3408 5.3408 8.7865 8.7865 9.7189 9.7189 11.4981 11.4981 k = 0.0109 0.4991 0.1800 ( 4206 PWs) bands (ev): -48.3829 -48.3829 -48.3383 -48.3383 -20.5432 -20.5432 -20.3967 -20.3967 -20.3332 -20.3332 -20.2394 -20.2394 -20.1803 -20.1803 -20.1727 -20.1727 -14.6023 -14.6023 -14.4743 -14.4743 -3.4412 -3.4412 -2.4139 -2.4139 0.3379 0.3379 0.5188 0.5188 1.3164 1.3164 1.5822 1.5822 5.3418 5.3418 8.7862 8.7862 9.7201 9.7201 11.4958 11.4958 k = 0.0217 0.4991 0.1800 ( 4198 PWs) bands (ev): -48.3828 -48.3828 -48.3383 -48.3383 -20.5431 -20.5431 -20.3972 -20.3972 -20.3329 -20.3329 -20.2391 -20.2391 -20.1805 -20.1805 -20.1726 -20.1726 -14.6021 -14.6021 -14.4743 -14.4743 -3.4396 -3.4396 -2.4137 -2.4137 0.3381 0.3381 0.5191 0.5191 1.3142 1.3142 1.5789 1.5789 5.3448 5.3448 8.7855 8.7855 9.7236 9.7236 11.4888 11.4888 k = 0.0326 0.4991 0.1800 ( 4194 PWs) bands (ev): -48.3827 -48.3827 -48.3384 -48.3384 -20.5430 -20.5430 -20.3980 -20.3980 -20.3326 -20.3326 -20.2388 -20.2388 -20.1808 -20.1808 -20.1724 -20.1724 -14.6017 -14.6017 -14.4743 -14.4743 -3.4370 -3.4370 -2.4134 -2.4134 0.3382 0.3382 0.5196 0.5196 1.3107 1.3107 1.5735 1.5735 5.3497 5.3497 8.7842 8.7842 9.7293 9.7293 11.4772 11.4772 k = 0.0435 0.4991 0.1800 ( 4194 PWs) bands (ev): -48.3826 -48.3826 -48.3384 -48.3384 -20.5428 -20.5428 -20.3992 -20.3992 -20.3321 -20.3321 -20.2383 -20.2383 -20.1812 -20.1812 -20.1722 -20.1722 -14.6012 -14.6012 -14.4743 -14.4743 -3.4334 -3.4334 -2.4130 -2.4130 0.3384 0.3384 0.5202 0.5202 1.3057 1.3057 1.5660 1.5660 5.3566 5.3566 8.7824 8.7824 9.7374 9.7374 11.4610 11.4610 k = 0.0543 0.4991 0.1800 ( 4190 PWs) bands (ev): -48.3825 -48.3825 -48.3385 -48.3385 -20.5426 -20.5426 -20.4007 -20.4007 -20.3315 -20.3315 -20.2378 -20.2378 -20.1817 -20.1817 -20.1720 -20.1720 -14.6006 -14.6006 -14.4743 -14.4743 -3.4287 -3.4287 -2.4125 -2.4125 0.3386 0.3386 0.5209 0.5209 1.2995 1.2995 1.5564 1.5564 5.3655 5.3655 8.7799 8.7799 9.7476 9.7476 11.4403 11.4403 k = 0.0652 0.4991 0.1800 ( 4186 PWs) bands (ev): -48.3823 -48.3823 -48.3386 -48.3386 -20.5424 -20.5424 -20.4025 -20.4025 -20.3307 -20.3307 -20.2371 -20.2371 -20.1822 -20.1822 -20.1717 -20.1717 -14.5999 -14.5999 -14.4743 -14.4743 -3.4229 -3.4229 -2.4119 -2.4119 0.3389 0.3389 0.5218 0.5218 1.2920 1.2920 1.5450 1.5450 5.3762 5.3762 8.7766 8.7766 9.7601 9.7601 11.4152 11.4152 k = 0.0761 0.4991 0.1800 ( 4182 PWs) bands (ev): -48.3821 -48.3821 -48.3388 -48.3388 -20.5421 -20.5421 -20.4045 -20.4045 -20.3299 -20.3299 -20.2363 -20.2363 -20.1829 -20.1829 -20.1714 -20.1714 -14.5990 -14.5990 -14.4743 -14.4743 -3.4162 -3.4162 -2.4112 -2.4112 0.3391 0.3391 0.5227 0.5227 1.2834 1.2834 1.5317 1.5317 5.3887 5.3887 8.7726 8.7726 9.7747 9.7747 11.3859 11.3859 k = 0.0870 0.4991 0.1800 ( 4184 PWs) bands (ev): -48.3819 -48.3819 -48.3389 -48.3389 -20.5418 -20.5418 -20.4067 -20.4067 -20.3291 -20.3291 -20.2355 -20.2355 -20.1837 -20.1837 -20.1711 -20.1711 -14.5980 -14.5980 -14.4743 -14.4743 -3.4085 -3.4085 -2.4105 -2.4105 0.3393 0.3393 0.5237 0.5237 1.2737 1.2737 1.5168 1.5168 5.4031 5.4031 8.7676 8.7676 9.7914 9.7914 11.3526 11.3526 k = 0.0978 0.4991 0.1800 ( 4180 PWs) bands (ev): -48.3816 -48.3816 -48.3391 -48.3391 -20.5415 -20.5415 -20.4092 -20.4092 -20.3281 -20.3281 -20.2346 -20.2346 -20.1845 -20.1845 -20.1708 -20.1708 -14.5968 -14.5968 -14.4744 -14.4744 -3.3998 -3.3998 -2.4098 -2.4098 0.3394 0.3394 0.5246 0.5246 1.2631 1.2631 1.5004 1.5004 5.4192 5.4192 8.7614 8.7614 9.8102 9.8102 11.3157 11.3157 k = 0.1087 0.4991 0.1800 ( 4176 PWs) bands (ev): -48.3813 -48.3813 -48.3393 -48.3393 -20.5411 -20.5411 -20.4119 -20.4119 -20.3270 -20.3270 -20.2336 -20.2336 -20.1854 -20.1854 -20.1704 -20.1704 -14.5956 -14.5956 -14.4744 -14.4744 -3.3901 -3.3901 -2.4090 -2.4090 0.3394 0.3394 0.5254 0.5254 1.2516 1.2516 1.4826 1.4826 5.4371 5.4371 8.7540 8.7540 9.8308 9.8308 11.2755 11.2755 k = 0.1196 0.4991 0.1800 ( 4176 PWs) bands (ev): -48.3810 -48.3810 -48.3395 -48.3395 -20.5407 -20.5407 -20.4147 -20.4147 -20.3259 -20.3259 -20.2327 -20.2327 -20.1864 -20.1864 -20.1700 -20.1700 -14.5942 -14.5942 -14.4745 -14.4745 -3.3794 -3.3794 -2.4084 -2.4084 0.3392 0.3392 0.5260 0.5260 1.2395 1.2395 1.4637 1.4637 5.4565 5.4565 8.7451 8.7451 9.8534 9.8534 11.2326 11.2326 k = 0.1304 0.4991 0.1800 ( 4170 PWs) bands (ev): -48.3806 -48.3806 -48.3397 -48.3397 -20.5403 -20.5403 -20.4177 -20.4177 -20.3247 -20.3247 -20.2317 -20.2317 -20.1873 -20.1873 -20.1696 -20.1696 -14.5927 -14.5927 -14.4746 -14.4746 -3.3679 -3.3679 -2.4078 -2.4078 0.3389 0.3389 0.5264 0.5264 1.2268 1.2268 1.4439 1.4439 5.4776 5.4776 8.7345 8.7345 9.8777 9.8777 11.1875 11.1875 k = 0.1413 0.4991 0.1800 ( 4174 PWs) bands (ev): -48.3803 -48.3803 -48.3400 -48.3400 -20.5399 -20.5399 -20.4208 -20.4208 -20.3235 -20.3235 -20.2308 -20.2308 -20.1884 -20.1884 -20.1692 -20.1692 -14.5911 -14.5911 -14.4747 -14.4747 -3.3554 -3.3554 -2.4073 -2.4073 0.3383 0.3383 0.5265 0.5265 1.2138 1.2138 1.4233 1.4233 5.5002 5.5002 8.7220 8.7220 9.9037 9.9037 11.1410 11.1410 k = 0.1522 0.4991 0.1800 ( 4170 PWs) bands (ev): -48.3799 -48.3799 -48.3402 -48.3402 -20.5394 -20.5394 -20.4240 -20.4240 -20.3222 -20.3222 -20.2299 -20.2299 -20.1893 -20.1893 -20.1687 -20.1687 -14.5893 -14.5893 -14.4748 -14.4748 -3.3421 -3.3421 -2.4070 -2.4070 0.3374 0.3374 0.5262 0.5262 1.2005 1.2005 1.4022 1.4022 5.5243 5.5243 8.7073 8.7073 9.9313 9.9313 11.0939 11.0939 k = 0.1630 0.4991 0.1800 ( 4166 PWs) bands (ev): -48.3794 -48.3794 -48.3405 -48.3405 -20.5389 -20.5389 -20.4273 -20.4273 -20.3209 -20.3209 -20.2290 -20.2290 -20.1902 -20.1902 -20.1682 -20.1682 -14.5875 -14.5875 -14.4749 -14.4749 -3.3278 -3.3278 -2.4068 -2.4068 0.3361 0.3361 0.5254 0.5254 1.1871 1.1871 1.3808 1.3808 5.5499 5.5499 8.6901 8.6901 9.9603 9.9603 11.0468 11.0468 k = 0.1739 0.4991 0.1800 ( 4166 PWs) bands (ev): -48.3790 -48.3790 -48.3408 -48.3408 -20.5384 -20.5384 -20.4307 -20.4307 -20.3195 -20.3195 -20.2283 -20.2283 -20.1911 -20.1911 -20.1678 -20.1678 -14.5856 -14.5856 -14.4751 -14.4751 -3.3128 -3.3128 -2.4069 -2.4069 0.3345 0.3345 0.5240 0.5240 1.1738 1.1738 1.3592 1.3592 5.5768 5.5768 8.6703 8.6703 9.9906 9.9906 11.0006 11.0006 k = 0.1848 0.4991 0.1800 ( 4170 PWs) bands (ev): -48.3785 -48.3785 -48.3412 -48.3412 -20.5379 -20.5379 -20.4341 -20.4341 -20.3182 -20.3182 -20.2277 -20.2277 -20.1919 -20.1919 -20.1674 -20.1674 -14.5836 -14.5836 -14.4753 -14.4753 -3.2970 -3.2970 -2.4073 -2.4073 0.3324 0.3324 0.5219 0.5219 1.1607 1.1607 1.3378 1.3378 5.6051 5.6051 8.6475 8.6475 10.0221 10.0221 10.9563 10.9563 k = 0.1957 0.4991 0.1800 ( 4172 PWs) bands (ev): -48.3780 -48.3780 -48.3415 -48.3415 -20.5374 -20.5374 -20.4376 -20.4376 -20.3168 -20.3168 -20.2273 -20.2273 -20.1925 -20.1925 -20.1669 -20.1669 -14.5814 -14.5814 -14.4756 -14.4756 -3.2804 -3.2804 -2.4080 -2.4080 0.3299 0.3299 0.5190 0.5190 1.1480 1.1480 1.3168 1.3168 5.6348 5.6348 8.6216 8.6216 10.0546 10.0546 10.9146 10.9146 k = 0.2065 0.4991 0.1800 ( 4176 PWs) bands (ev): -48.3775 -48.3775 -48.3419 -48.3419 -20.5369 -20.5369 -20.4411 -20.4411 -20.3153 -20.3153 -20.2271 -20.2271 -20.1930 -20.1930 -20.1665 -20.1665 -14.5792 -14.5792 -14.4759 -14.4759 -3.2631 -3.2631 -2.4091 -2.4091 0.3268 0.3268 0.5152 0.5152 1.1358 1.1358 1.2963 1.2963 5.6657 5.6657 8.5922 8.5922 10.0878 10.0878 10.8765 10.8765 k = 0.2174 0.4991 0.1800 ( 4186 PWs) bands (ev): -48.3769 -48.3769 -48.3423 -48.3423 -20.5365 -20.5365 -20.4447 -20.4447 -20.3139 -20.3139 -20.2271 -20.2271 -20.1934 -20.1934 -20.1661 -20.1661 -14.5769 -14.5769 -14.4762 -14.4762 -3.2451 -3.2451 -2.4105 -2.4105 0.3232 0.3232 0.5105 0.5105 1.1242 1.1242 1.2765 1.2765 5.6978 5.6978 8.5593 8.5593 10.1215 10.1215 10.8426 10.8426 k = 0.2283 0.4991 0.1800 ( 4184 PWs) bands (ev): -48.3764 -48.3764 -48.3427 -48.3427 -20.5359 -20.5359 -20.4482 -20.4482 -20.3123 -20.3123 -20.2272 -20.2272 -20.1935 -20.1935 -20.1657 -20.1657 -14.5746 -14.5746 -14.4766 -14.4766 -3.2264 -3.2264 -2.4124 -2.4124 0.3191 0.3191 0.5047 0.5047 1.1134 1.1134 1.2577 1.2577 5.7312 5.7312 8.5226 8.5226 10.1555 10.1555 10.8140 10.8140 k = 0.2391 0.4991 0.1800 ( 4180 PWs) bands (ev): -48.3758 -48.3758 -48.3431 -48.3431 -20.5354 -20.5354 -20.4517 -20.4517 -20.3108 -20.3108 -20.2276 -20.2276 -20.1935 -20.1935 -20.1653 -20.1653 -14.5721 -14.5721 -14.4770 -14.4770 -3.2071 -3.2071 -2.4147 -2.4147 0.3144 0.3144 0.4979 0.4979 1.1034 1.1034 1.2399 1.2399 5.7657 5.7657 8.4823 8.4823 10.1895 10.1895 10.7913 10.7913 k = 0.2500 0.4991 0.1800 ( 4182 PWs) bands (ev): -48.3752 -48.3752 -48.3436 -48.3436 -20.5348 -20.5348 -20.4552 -20.4552 -20.3092 -20.3092 -20.2282 -20.2282 -20.1932 -20.1932 -20.1650 -20.1650 -14.5696 -14.5696 -14.4775 -14.4775 -3.1872 -3.1872 -2.4176 -2.4176 0.3093 0.3093 0.4899 0.4899 1.0944 1.0944 1.2233 1.2233 5.8014 5.8014 8.4382 8.4382 10.2229 10.2229 10.7751 10.7751 k = 0.2609 0.4991 0.1800 ( 4178 PWs) bands (ev): -48.3745 -48.3745 -48.3441 -48.3441 -20.5343 -20.5343 -20.4586 -20.4586 -20.3075 -20.3075 -20.2290 -20.2290 -20.1928 -20.1928 -20.1647 -20.1647 -14.5671 -14.5671 -14.4780 -14.4780 -3.1668 -3.1668 -2.4211 -2.4211 0.3036 0.3036 0.4809 0.4809 1.0863 1.0863 1.2080 1.2080 5.8383 5.8383 8.3904 8.3904 10.2557 10.2557 10.7661 10.7661 k = 0.2717 0.4991 0.1800 ( 4176 PWs) bands (ev): -48.3739 -48.3739 -48.3445 -48.3445 -20.5338 -20.5338 -20.4621 -20.4621 -20.3059 -20.3059 -20.2301 -20.2301 -20.1922 -20.1922 -20.1644 -20.1644 -14.5645 -14.5645 -14.4786 -14.4786 -3.1459 -3.1459 -2.4251 -2.4251 0.2974 0.2974 0.4707 0.4707 1.0793 1.0793 1.1940 1.1940 5.8764 5.8764 8.3392 8.3392 10.2873 10.2873 10.7648 10.7648 k = 0.2826 0.4991 0.1800 ( 4170 PWs) bands (ev): -48.3732 -48.3732 -48.3450 -48.3450 -20.5332 -20.5332 -20.4654 -20.4654 -20.3042 -20.3042 -20.2312 -20.2312 -20.1914 -20.1914 -20.1641 -20.1641 -14.5618 -14.5618 -14.4793 -14.4793 -3.1246 -3.1246 -2.4298 -2.4298 0.2909 0.2909 0.4595 0.4595 1.0733 1.0733 1.1814 1.1814 5.9155 5.9155 8.2846 8.2846 10.3177 10.3177 10.7714 10.7714 k = 0.2935 0.4991 0.1800 ( 4172 PWs) bands (ev): -48.3725 -48.3725 -48.3456 -48.3456 -20.5327 -20.5327 -20.4688 -20.4688 -20.3025 -20.3025 -20.2325 -20.2325 -20.1906 -20.1906 -20.1639 -20.1639 -14.5591 -14.5591 -14.4800 -14.4800 -3.1028 -3.1028 -2.4351 -2.4351 0.2840 0.2840 0.4474 0.4474 1.0683 1.0683 1.1701 1.1701 5.9559 5.9559 8.2270 8.2270 10.3468 10.3468 10.7859 10.7859 k = 0.3043 0.4991 0.1800 ( 4172 PWs) bands (ev): -48.3719 -48.3719 -48.3461 -48.3461 -20.5322 -20.5322 -20.4720 -20.4720 -20.3008 -20.3008 -20.2339 -20.2339 -20.1896 -20.1896 -20.1637 -20.1637 -14.5564 -14.5564 -14.4808 -14.4808 -3.0807 -3.0807 -2.4411 -2.4411 0.2769 0.2769 0.4344 0.4344 1.0643 1.0643 1.1601 1.1601 5.9973 5.9973 8.1667 8.1667 10.3749 10.3749 10.8080 10.8080 k = 0.3152 0.4991 0.1800 ( 4172 PWs) bands (ev): -48.3711 -48.3711 -48.3467 -48.3467 -20.5316 -20.5316 -20.4752 -20.4752 -20.2991 -20.2991 -20.2355 -20.2355 -20.1886 -20.1886 -20.1636 -20.1636 -14.5537 -14.5537 -14.4817 -14.4817 -3.0583 -3.0583 -2.4478 -2.4478 0.2696 0.2696 0.4207 0.4207 1.0613 1.0613 1.1513 1.1513 6.0399 6.0399 8.1040 8.1040 10.4024 10.4024 10.8371 10.8371 k = 0.3261 0.4991 0.1800 ( 4178 PWs) bands (ev): -48.3704 -48.3704 -48.3472 -48.3472 -20.5311 -20.5311 -20.4784 -20.4784 -20.2973 -20.2973 -20.2371 -20.2371 -20.1876 -20.1876 -20.1635 -20.1635 -14.5509 -14.5509 -14.4827 -14.4827 -3.0357 -3.0357 -2.4553 -2.4553 0.2623 0.2623 0.4065 0.4065 1.0591 1.0591 1.1437 1.1437 6.0836 6.0836 8.0392 8.0392 10.4300 10.4300 10.8725 10.8725 k = 0.3370 0.4991 0.1800 ( 4178 PWs) bands (ev): -48.3697 -48.3697 -48.3478 -48.3478 -20.5305 -20.5305 -20.4815 -20.4815 -20.2956 -20.2956 -20.2388 -20.2388 -20.1864 -20.1864 -20.1635 -20.1635 -14.5481 -14.5481 -14.4837 -14.4837 -3.0128 -3.0128 -2.4635 -2.4635 0.2550 0.2550 0.3919 0.3919 1.0579 1.0579 1.1371 1.1371 6.1284 6.1284 7.9727 7.9727 10.4581 10.4581 10.9134 10.9134 k = 0.3478 0.4991 0.1800 ( 4186 PWs) bands (ev): -48.3690 -48.3690 -48.3484 -48.3484 -20.5299 -20.5299 -20.4845 -20.4845 -20.2938 -20.2938 -20.2406 -20.2406 -20.1853 -20.1853 -20.1636 -20.1636 -14.5453 -14.5453 -14.4848 -14.4848 -2.9898 -2.9898 -2.4725 -2.4725 0.2479 0.2479 0.3770 0.3770 1.0574 1.0574 1.1314 1.1314 6.1745 6.1745 7.9048 7.9048 10.4874 10.4874 10.9592 10.9592 k = 0.3587 0.4991 0.1800 ( 4180 PWs) bands (ev): -48.3682 -48.3682 -48.3491 -48.3491 -20.5292 -20.5292 -20.4873 -20.4873 -20.2919 -20.2919 -20.2423 -20.2423 -20.1841 -20.1841 -20.1637 -20.1637 -14.5425 -14.5425 -14.4860 -14.4860 -2.9666 -2.9666 -2.4823 -2.4823 0.2411 0.2411 0.3620 0.3620 1.0577 1.0577 1.1265 1.1265 6.2216 6.2216 7.8358 7.8358 10.5184 10.5184 11.0091 11.0091 k = 0.3696 0.4991 0.1800 ( 4176 PWs) bands (ev): -48.3675 -48.3675 -48.3497 -48.3497 -20.5285 -20.5285 -20.4901 -20.4901 -20.2901 -20.2901 -20.2441 -20.2441 -20.1829 -20.1829 -20.1638 -20.1638 -14.5398 -14.5398 -14.4872 -14.4872 -2.9434 -2.9434 -2.4929 -2.4929 0.2346 0.2346 0.3472 0.3472 1.0585 1.0585 1.1223 1.1223 6.2700 6.2700 7.7660 7.7660 10.5513 10.5513 11.0627 11.0627 k = 0.3804 0.4991 0.1800 ( 4176 PWs) bands (ev): -48.3667 -48.3667 -48.3503 -48.3503 -20.5278 -20.5278 -20.4928 -20.4928 -20.2882 -20.2882 -20.2459 -20.2459 -20.1817 -20.1817 -20.1640 -20.1640 -14.5370 -14.5370 -14.4886 -14.4886 -2.9202 -2.9202 -2.5043 -2.5043 0.2287 0.2287 0.3325 0.3325 1.0599 1.0599 1.1187 1.1187 6.3195 6.3195 7.6957 7.6957 10.5866 10.5866 11.1195 11.1195 k = 0.3913 0.4991 0.1800 ( 4172 PWs) bands (ev): -48.3659 -48.3659 -48.3510 -48.3510 -20.5270 -20.5270 -20.4954 -20.4954 -20.2863 -20.2863 -20.2478 -20.2478 -20.1805 -20.1805 -20.1642 -20.1642 -14.5342 -14.5342 -14.4900 -14.4900 -2.8971 -2.8971 -2.5164 -2.5164 0.2233 0.2233 0.3182 0.3182 1.0618 1.0618 1.1154 1.1154 6.3703 6.3703 7.6251 7.6251 10.6242 10.6242 11.1792 11.1792 k = 0.4022 0.4991 0.1800 ( 4164 PWs) bands (ev): -48.3652 -48.3652 -48.3517 -48.3517 -20.5262 -20.5262 -20.4978 -20.4978 -20.2844 -20.2844 -20.2496 -20.2496 -20.1793 -20.1793 -20.1645 -20.1645 -14.5315 -14.5315 -14.4915 -14.4915 -2.8741 -2.8741 -2.5294 -2.5294 0.2187 0.2187 0.3045 0.3045 1.0640 1.0640 1.1126 1.1126 6.4223 6.4223 7.5546 7.5546 10.6645 10.6645 11.2414 11.2414 k = 0.4130 0.4991 0.1800 ( 4172 PWs) bands (ev): -48.3644 -48.3644 -48.3523 -48.3523 -20.5253 -20.5253 -20.5002 -20.5002 -20.2826 -20.2826 -20.2516 -20.2516 -20.1782 -20.1782 -20.1649 -20.1649 -14.5288 -14.5288 -14.4931 -14.4931 -2.8512 -2.8512 -2.5432 -2.5432 0.2147 0.2147 0.2913 0.2913 1.0665 1.0665 1.1099 1.1099 6.4754 6.4754 7.4842 7.4842 10.7074 10.7074 11.3060 11.3060 k = 0.4239 0.4991 0.1800 ( 4170 PWs) bands (ev): -48.3636 -48.3636 -48.3530 -48.3530 -20.5244 -20.5244 -20.5025 -20.5025 -20.2806 -20.2806 -20.2535 -20.2535 -20.1771 -20.1771 -20.1654 -20.1654 -14.5261 -14.5261 -14.4948 -14.4948 -2.8285 -2.8285 -2.5577 -2.5577 0.2117 0.2117 0.2789 0.2789 1.0693 1.0693 1.1075 1.1075 6.5298 6.5298 7.4142 7.4142 10.7530 10.7530 11.3728 11.3728 k = 0.4348 0.4991 0.1800 ( 4174 PWs) bands (ev): -48.3628 -48.3628 -48.3537 -48.3537 -20.5234 -20.5234 -20.5047 -20.5047 -20.2787 -20.2787 -20.2554 -20.2554 -20.1760 -20.1760 -20.1659 -20.1659 -14.5235 -14.5235 -14.4966 -14.4966 -2.8061 -2.8061 -2.5730 -2.5730 0.2095 0.2095 0.2673 0.2673 1.0722 1.0722 1.1051 1.1051 6.5855 6.5855 7.3447 7.3447 10.8013 10.8013 11.4416 11.4416 k = 0.4457 0.4991 0.1800 ( 4174 PWs) bands (ev): -48.3621 -48.3621 -48.3545 -48.3545 -20.5223 -20.5223 -20.5069 -20.5069 -20.2768 -20.2768 -20.2573 -20.2573 -20.1749 -20.1749 -20.1664 -20.1664 -14.5209 -14.5209 -14.4984 -14.4984 -2.7839 -2.7839 -2.5890 -2.5890 0.2083 0.2083 0.2566 0.2566 1.0752 1.0752 1.1027 1.1027 6.6424 6.6424 7.2758 7.2758 10.8524 10.8524 11.5043 11.5043 k = 0.4565 0.4991 0.1800 ( 4164 PWs) bands (ev): -48.3613 -48.3613 -48.3552 -48.3552 -20.5212 -20.5212 -20.5088 -20.5088 -20.2748 -20.2748 -20.2592 -20.2592 -20.1738 -20.1738 -20.1670 -20.1670 -14.5184 -14.5184 -14.5003 -14.5003 -2.7622 -2.7622 -2.6058 -2.6058 0.2082 0.2082 0.2469 0.2469 1.0783 1.0783 1.1004 1.1004 6.7005 6.7005 7.2078 7.2078 10.9062 10.9062 11.4289 11.4289 k = 0.4674 0.4991 0.1800 ( 4162 PWs) bands (ev): -48.3605 -48.3605 -48.3559 -48.3559 -20.5199 -20.5199 -20.5107 -20.5107 -20.2729 -20.2729 -20.2612 -20.2612 -20.1728 -20.1728 -20.1677 -20.1677 -14.5159 -14.5159 -14.5023 -14.5023 -2.7408 -2.7408 -2.6232 -2.6232 0.2091 0.2091 0.2382 0.2382 1.0813 1.0813 1.0979 1.0979 6.7599 6.7599 7.1406 7.1406 10.9627 10.9627 11.3553 11.3553 k = 0.4783 0.4991 0.1800 ( 4164 PWs) bands (ev): -48.3597 -48.3597 -48.3567 -48.3567 -20.5186 -20.5186 -20.5125 -20.5125 -20.2709 -20.2709 -20.2631 -20.2631 -20.1718 -20.1718 -20.1684 -20.1684 -14.5135 -14.5135 -14.5044 -14.5044 -2.7198 -2.7198 -2.6413 -2.6413 0.2112 0.2112 0.2305 0.2305 1.0843 1.0843 1.0954 1.0954 6.8204 6.8204 7.0744 7.0744 11.0218 11.0218 11.2839 11.2839 k = 0.4891 0.4991 0.1800 ( 4166 PWs) bands (ev): -48.3590 -48.3590 -48.3574 -48.3574 -20.5172 -20.5172 -20.5141 -20.5141 -20.2690 -20.2690 -20.2651 -20.2651 -20.1709 -20.1709 -20.1692 -20.1692 -14.5111 -14.5111 -14.5066 -14.5066 -2.6994 -2.6994 -2.6601 -2.6601 0.2143 0.2143 0.2240 0.2240 1.0872 1.0872 1.0928 1.0928 6.8822 6.8822 7.0092 7.0092 11.0836 11.0836 11.2147 11.2147 k = 0.5000 0.4991 0.1800 ( 4164 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5157 -20.5157 -20.5157 -20.5157 -20.2670 -20.2670 -20.2670 -20.2670 -20.1700 -20.1700 -20.1700 -20.1700 -14.5088 -14.5088 -14.5088 -14.5088 -2.6795 -2.6795 -2.6795 -2.6795 0.2186 0.2186 0.2186 0.2186 1.0901 1.0901 1.0901 1.0901 6.9451 6.9451 6.9451 6.9451 11.1479 11.1479 11.1479 11.1479 k = 0.5000 0.4991 0.1800 ( 4164 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5157 -20.5157 -20.5157 -20.5157 -20.2670 -20.2670 -20.2670 -20.2670 -20.1700 -20.1700 -20.1700 -20.1700 -14.5088 -14.5088 -14.5088 -14.5088 -2.6795 -2.6795 -2.6795 -2.6795 0.2186 0.2186 0.2186 0.2186 1.0901 1.0901 1.0901 1.0901 6.9451 6.9451 6.9451 6.9451 11.1479 11.1479 11.1479 11.1479 k = 0.5000 0.5027 0.1700 ( 4166 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5158 -20.5158 -20.5157 -20.5157 -20.2672 -20.2672 -20.2670 -20.2670 -20.1701 -20.1701 -20.1700 -20.1700 -14.5088 -14.5088 -14.5088 -14.5088 -2.6796 -2.6796 -2.6796 -2.6796 0.2189 0.2189 0.2191 0.2191 1.0897 1.0897 1.0899 1.0899 6.9456 6.9456 6.9457 6.9457 11.1461 11.1461 11.1462 11.1462 k = 0.5000 0.5064 0.1599 ( 4164 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5158 -20.5158 -20.5156 -20.5156 -20.2673 -20.2673 -20.2669 -20.2669 -20.1702 -20.1702 -20.1699 -20.1699 -14.5088 -14.5088 -14.5088 -14.5088 -2.6799 -2.6799 -2.6799 -2.6799 0.2201 0.2201 0.2204 0.2204 1.0888 1.0888 1.0891 1.0891 6.9471 6.9471 6.9472 6.9472 11.1409 11.1409 11.1410 11.1410 k = 0.5000 0.5100 0.1499 ( 4168 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5158 -20.5158 -20.5156 -20.5156 -20.2674 -20.2674 -20.2668 -20.2668 -20.1703 -20.1703 -20.1698 -20.1698 -14.5088 -14.5088 -14.5088 -14.5088 -2.6805 -2.6805 -2.6805 -2.6805 0.2221 0.2221 0.2225 0.2225 1.0873 1.0873 1.0877 1.0877 6.9496 6.9496 6.9497 6.9497 11.1321 11.1321 11.1322 11.1322 k = 0.5000 0.5136 0.1399 ( 4166 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5158 -20.5158 -20.5155 -20.5155 -20.2675 -20.2675 -20.2667 -20.2667 -20.1703 -20.1703 -20.1698 -20.1698 -14.5088 -14.5088 -14.5088 -14.5088 -2.6813 -2.6813 -2.6813 -2.6813 0.2249 0.2249 0.2255 0.2255 1.0853 1.0853 1.0858 1.0858 6.9531 6.9531 6.9532 6.9532 11.1196 11.1196 11.1197 11.1197 k = 0.5000 0.5172 0.1299 ( 4172 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5158 -20.5158 -20.5155 -20.5155 -20.2677 -20.2677 -20.2667 -20.2667 -20.1704 -20.1704 -20.1697 -20.1697 -14.5088 -14.5088 -14.5088 -14.5088 -2.6823 -2.6823 -2.6823 -2.6823 0.2285 0.2285 0.2293 0.2293 1.0826 1.0826 1.0833 1.0833 6.9575 6.9575 6.9577 6.9577 11.1033 11.1033 11.1035 11.1035 k = 0.5000 0.5208 0.1199 ( 4170 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5158 -20.5158 -20.5154 -20.5154 -20.2679 -20.2679 -20.2666 -20.2666 -20.1705 -20.1705 -20.1696 -20.1696 -14.5088 -14.5088 -14.5087 -14.5087 -2.6835 -2.6835 -2.6835 -2.6835 0.2330 0.2330 0.2338 0.2338 1.0794 1.0794 1.0802 1.0802 6.9629 6.9629 6.9630 6.9630 11.0831 11.0831 11.0835 11.0835 k = 0.5000 0.5244 0.1098 ( 4172 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5157 -20.5157 -20.5153 -20.5153 -20.2680 -20.2680 -20.2666 -20.2666 -20.1706 -20.1706 -20.1696 -20.1696 -14.5087 -14.5087 -14.5087 -14.5087 -2.6849 -2.6849 -2.6849 -2.6849 0.2382 0.2382 0.2392 0.2392 1.0756 1.0756 1.0764 1.0764 6.9690 6.9690 6.9692 6.9692 11.0592 11.0592 11.0597 11.0597 k = 0.5000 0.5280 0.0998 ( 4172 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5157 -20.5157 -20.5153 -20.5153 -20.2682 -20.2682 -20.2666 -20.2666 -20.1706 -20.1706 -20.1695 -20.1695 -14.5087 -14.5087 -14.5087 -14.5087 -2.6864 -2.6864 -2.6863 -2.6863 0.2442 0.2442 0.2452 0.2452 1.0711 1.0711 1.0720 1.0720 6.9759 6.9759 6.9762 6.9762 11.0316 11.0316 11.0322 11.0322 k = 0.5000 0.5317 0.0898 ( 4178 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5157 -20.5157 -20.5152 -20.5152 -20.2684 -20.2684 -20.2666 -20.2666 -20.1707 -20.1707 -20.1694 -20.1694 -14.5087 -14.5087 -14.5087 -14.5087 -2.6880 -2.6880 -2.6879 -2.6879 0.2509 0.2509 0.2521 0.2521 1.0660 1.0660 1.0670 1.0670 6.9836 6.9836 6.9839 6.9839 11.0007 11.0007 11.0014 11.0014 k = 0.5000 0.5353 0.0798 ( 4176 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5156 -20.5156 -20.5151 -20.5151 -20.2686 -20.2686 -20.2666 -20.2666 -20.1707 -20.1707 -20.1694 -20.1694 -14.5087 -14.5087 -14.5087 -14.5087 -2.6896 -2.6896 -2.6896 -2.6896 0.2583 0.2583 0.2596 0.2596 1.0603 1.0603 1.0613 1.0613 6.9918 6.9918 6.9922 6.9922 10.9668 10.9668 10.9677 10.9677 k = 0.5000 0.5389 0.0697 ( 4176 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5156 -20.5156 -20.5150 -20.5150 -20.2688 -20.2688 -20.2666 -20.2666 -20.1708 -20.1708 -20.1693 -20.1693 -14.5087 -14.5087 -14.5087 -14.5087 -2.6913 -2.6913 -2.6912 -2.6912 0.2664 0.2664 0.2678 0.2678 1.0539 1.0539 1.0550 1.0550 7.0006 7.0006 7.0011 7.0011 10.9305 10.9305 10.9314 10.9314 k = 0.5000 0.5425 0.0597 ( 4176 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5156 -20.5156 -20.5149 -20.5149 -20.2690 -20.2690 -20.2666 -20.2666 -20.1708 -20.1708 -20.1692 -20.1692 -14.5087 -14.5087 -14.5087 -14.5087 -2.6930 -2.6930 -2.6929 -2.6929 0.2751 0.2751 0.2766 0.2766 1.0468 1.0468 1.0480 1.0480 7.0098 7.0098 7.0104 7.0104 10.8923 10.8923 10.8934 10.8934 k = 0.5000 0.5425 0.0597 ( 4176 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5156 -20.5156 -20.5149 -20.5149 -20.2690 -20.2690 -20.2666 -20.2666 -20.1708 -20.1708 -20.1692 -20.1692 -14.5087 -14.5087 -14.5087 -14.5087 -2.6930 -2.6930 -2.6929 -2.6929 0.2751 0.2751 0.2766 0.2766 1.0468 1.0468 1.0480 1.0480 7.0098 7.0098 7.0104 7.0104 10.8923 10.8923 10.8934 10.8934 k = 0.5000 0.5399 0.0491 ( 4174 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5153 -20.5153 -20.5147 -20.5147 -20.2690 -20.2690 -20.2668 -20.2668 -20.1709 -20.1709 -20.1694 -20.1694 -14.5085 -14.5085 -14.5085 -14.5085 -2.6956 -2.6956 -2.6956 -2.6956 0.2876 0.2876 0.2891 0.2891 1.0350 1.0350 1.0362 1.0362 7.0203 7.0203 7.0208 7.0208 10.8584 10.8584 10.8595 10.8595 k = 0.5000 0.5374 0.0385 ( 4172 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5151 -20.5151 -20.5144 -20.5144 -20.2691 -20.2691 -20.2670 -20.2670 -20.1710 -20.1710 -20.1695 -20.1695 -14.5083 -14.5083 -14.5083 -14.5083 -2.6982 -2.6982 -2.6982 -2.6982 0.3009 0.3009 0.3024 0.3024 1.0221 1.0221 1.0234 1.0234 7.0314 7.0314 7.0317 7.0317 10.8225 10.8225 10.8237 10.8237 k = 0.5000 0.5348 0.0279 ( 4168 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5148 -20.5148 -20.5142 -20.5142 -20.2692 -20.2692 -20.2672 -20.2672 -20.1711 -20.1711 -20.1697 -20.1697 -14.5081 -14.5081 -14.5081 -14.5081 -2.7007 -2.7007 -2.7007 -2.7007 0.3148 0.3148 0.3164 0.3164 1.0084 1.0084 1.0098 1.0098 7.0428 7.0428 7.0431 7.0431 10.7853 10.7853 10.7866 10.7866 k = 0.5000 0.5323 0.0174 ( 4168 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5145 -20.5145 -20.5140 -20.5140 -20.2693 -20.2693 -20.2674 -20.2674 -20.1712 -20.1712 -20.1699 -20.1699 -14.5080 -14.5080 -14.5079 -14.5079 -2.7032 -2.7032 -2.7031 -2.7031 0.3294 0.3294 0.3310 0.3310 0.9940 0.9940 0.9954 0.9954 7.0545 7.0545 7.0547 7.0547 10.7477 10.7477 10.7490 10.7490 k = 0.5000 0.5297 0.0068 ( 4170 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5143 -20.5143 -20.5138 -20.5138 -20.2694 -20.2694 -20.2676 -20.2676 -20.1713 -20.1713 -20.1700 -20.1700 -14.5078 -14.5078 -14.5077 -14.5077 -2.7055 -2.7055 -2.7055 -2.7055 0.3445 0.3445 0.3461 0.3461 0.9789 0.9789 0.9804 0.9804 7.0663 7.0663 7.0665 7.0665 10.7101 10.7101 10.7114 10.7114 k = 0.5000 0.5272-0.0038 ( 4174 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5141 -20.5141 -20.5136 -20.5136 -20.2695 -20.2695 -20.2678 -20.2678 -20.1714 -20.1714 -20.1702 -20.1702 -14.5076 -14.5076 -14.5076 -14.5076 -2.7077 -2.7077 -2.7077 -2.7077 0.3600 0.3600 0.3616 0.3616 0.9634 0.9634 0.9648 0.9648 7.0781 7.0781 7.0782 7.0782 10.6733 10.6733 10.6746 10.6746 k = 0.5000 0.5246-0.0144 ( 4176 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5138 -20.5138 -20.5134 -20.5134 -20.2696 -20.2696 -20.2680 -20.2680 -20.1715 -20.1715 -20.1704 -20.1704 -14.5075 -14.5075 -14.5074 -14.5074 -2.7097 -2.7097 -2.7097 -2.7097 0.3757 0.3757 0.3773 0.3773 0.9475 0.9475 0.9490 0.9490 7.0896 7.0896 7.0897 7.0897 10.6377 10.6377 10.6389 10.6389 k = 0.5000 0.5221-0.0250 ( 4174 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5136 -20.5136 -20.5132 -20.5132 -20.2696 -20.2696 -20.2682 -20.2682 -20.1716 -20.1716 -20.1706 -20.1706 -14.5073 -14.5073 -14.5073 -14.5073 -2.7117 -2.7117 -2.7116 -2.7116 0.3915 0.3915 0.3931 0.3931 0.9315 0.9315 0.9330 0.9330 7.1009 7.1009 7.1009 7.1009 10.6038 10.6038 10.6050 10.6050 k = 0.5000 0.5195-0.0356 ( 4178 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5134 -20.5134 -20.5130 -20.5130 -20.2697 -20.2697 -20.2684 -20.2684 -20.1716 -20.1716 -20.1707 -20.1707 -14.5072 -14.5072 -14.5072 -14.5072 -2.7134 -2.7134 -2.7134 -2.7134 0.4072 0.4072 0.4087 0.4087 0.9157 0.9157 0.9171 0.9171 7.1115 7.1115 7.1115 7.1115 10.5723 10.5723 10.5733 10.5733 k = 0.5000 0.5170-0.0462 ( 4180 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5132 -20.5132 -20.5128 -20.5128 -20.2698 -20.2698 -20.2686 -20.2686 -20.1717 -20.1717 -20.1709 -20.1709 -14.5071 -14.5071 -14.5070 -14.5070 -2.7150 -2.7150 -2.7150 -2.7150 0.4225 0.4225 0.4239 0.4239 0.9002 0.9002 0.9016 0.9016 7.1214 7.1214 7.1215 7.1215 10.5433 10.5433 10.5443 10.5443 k = 0.5000 0.5144-0.0568 ( 4186 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5130 -20.5130 -20.5127 -20.5127 -20.2698 -20.2698 -20.2688 -20.2688 -20.1717 -20.1717 -20.1710 -20.1710 -14.5070 -14.5070 -14.5069 -14.5069 -2.7163 -2.7163 -2.7163 -2.7163 0.4370 0.4370 0.4383 0.4383 0.8854 0.8854 0.8867 0.8867 7.1305 7.1305 7.1305 7.1305 10.5174 10.5174 10.5183 10.5183 k = 0.5000 0.5119-0.0673 ( 4186 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5129 -20.5129 -20.5126 -20.5126 -20.2698 -20.2698 -20.2690 -20.2690 -20.1717 -20.1717 -20.1711 -20.1711 -14.5069 -14.5069 -14.5069 -14.5069 -2.7175 -2.7175 -2.7175 -2.7175 0.4506 0.4506 0.4517 0.4517 0.8718 0.8718 0.8729 0.8729 7.1384 7.1384 7.1384 7.1384 10.4949 10.4949 10.4957 10.4957 k = 0.5000 0.5093-0.0779 ( 4186 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5128 -20.5128 -20.5126 -20.5126 -20.2698 -20.2698 -20.2691 -20.2691 -20.1717 -20.1717 -20.1712 -20.1712 -14.5068 -14.5068 -14.5068 -14.5068 -2.7185 -2.7185 -2.7185 -2.7185 0.4626 0.4626 0.4637 0.4637 0.8596 0.8596 0.8606 0.8606 7.1452 7.1452 7.1452 7.1452 10.4761 10.4761 10.4767 10.4767 k = 0.5000 0.5068-0.0885 ( 4182 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5126 -20.5126 -20.5125 -20.5125 -20.2698 -20.2698 -20.2693 -20.2693 -20.1717 -20.1717 -20.1713 -20.1713 -14.5068 -14.5068 -14.5067 -14.5067 -2.7192 -2.7192 -2.7192 -2.7192 0.4728 0.4728 0.4736 0.4736 0.8495 0.8495 0.8503 0.8503 7.1505 7.1505 7.1506 7.1506 10.4612 10.4612 10.4617 10.4617 k = 0.5000 0.5042-0.0991 ( 4174 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5125 -20.5125 -20.5124 -20.5124 -20.2697 -20.2697 -20.2694 -20.2694 -20.1716 -20.1716 -20.1714 -20.1714 -14.5067 -14.5067 -14.5067 -14.5067 -2.7198 -2.7198 -2.7198 -2.7198 0.4806 0.4806 0.4811 0.4811 0.8418 0.8418 0.8424 0.8424 7.1545 7.1545 7.1545 7.1545 10.4505 10.4505 10.4508 10.4508 k = 0.5000 0.5017-0.1097 ( 4176 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5124 -20.5124 -20.5124 -20.5124 -20.2697 -20.2697 -20.2695 -20.2695 -20.1716 -20.1716 -20.1715 -20.1715 -14.5067 -14.5067 -14.5067 -14.5067 -2.7201 -2.7201 -2.7201 -2.7201 0.4855 0.4855 0.4858 0.4858 0.8371 0.8371 0.8373 0.8373 7.1569 7.1569 7.1569 7.1569 10.4440 10.4440 10.4441 10.4441 k = 0.5000 0.4991-0.1203 ( 4176 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5124 -20.5124 -20.5124 -20.5124 -20.2696 -20.2696 -20.2696 -20.2696 -20.1715 -20.1715 -20.1715 -20.1715 -14.5067 -14.5067 -14.5067 -14.5067 -2.7202 -2.7202 -2.7202 -2.7202 0.4873 0.4873 0.4873 0.4873 0.8355 0.8355 0.8355 0.8355 7.1577 7.1577 7.1577 7.1577 10.4419 10.4419 10.4419 10.4419 k = 0.5000 0.4991-0.1203 ( 4176 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5124 -20.5124 -20.5124 -20.5124 -20.2696 -20.2696 -20.2696 -20.2696 -20.1715 -20.1715 -20.1715 -20.1715 -14.5067 -14.5067 -14.5067 -14.5067 -2.7202 -2.7202 -2.7202 -2.7202 0.4873 0.4873 0.4873 0.4873 0.8355 0.8355 0.8355 0.8355 7.1577 7.1577 7.1577 7.1577 10.4419 10.4419 10.4419 10.4419 k = 0.4891 0.4991-0.1203 ( 4172 PWs) bands (ev): -48.3590 -48.3590 -48.3574 -48.3574 -20.5140 -20.5140 -20.5106 -20.5106 -20.2717 -20.2717 -20.2675 -20.2675 -20.1725 -20.1725 -20.1706 -20.1706 -14.5087 -14.5087 -14.5047 -14.5047 -2.7328 -2.7328 -2.7083 -2.7083 0.4856 0.4856 0.4897 0.4897 0.8237 0.8237 0.8477 0.8477 7.0860 7.0860 7.2312 7.2312 10.3945 10.3945 10.4863 10.4863 k = 0.4783 0.4991-0.1203 ( 4178 PWs) bands (ev): -48.3597 -48.3597 -48.3567 -48.3567 -20.5156 -20.5156 -20.5088 -20.5088 -20.2738 -20.2738 -20.2654 -20.2654 -20.1735 -20.1735 -20.1698 -20.1698 -14.5108 -14.5108 -14.5028 -14.5028 -2.7459 -2.7459 -2.6969 -2.6969 0.4850 0.4850 0.4928 0.4928 0.8125 0.8125 0.8600 0.8600 7.0161 7.0161 7.3066 7.3066 10.3450 10.3450 10.5268 10.5268 k = 0.4674 0.4991-0.1203 ( 4186 PWs) bands (ev): -48.3605 -48.3605 -48.3559 -48.3559 -20.5172 -20.5172 -20.5069 -20.5069 -20.2758 -20.2758 -20.2634 -20.2634 -20.1745 -20.1745 -20.1690 -20.1690 -14.5130 -14.5130 -14.5010 -14.5010 -2.7596 -2.7596 -2.6862 -2.6862 0.4854 0.4854 0.4962 0.4962 0.8020 0.8020 0.8723 0.8723 6.9481 6.9481 7.3838 7.3838 10.2944 10.2944 10.5620 10.5620 k = 0.4565 0.4991-0.1203 ( 4182 PWs) bands (ev): -48.3613 -48.3613 -48.3552 -48.3552 -20.5186 -20.5186 -20.5049 -20.5049 -20.2778 -20.2778 -20.2612 -20.2612 -20.1756 -20.1756 -20.1683 -20.1683 -14.5152 -14.5152 -14.4993 -14.4993 -2.7739 -2.7739 -2.6761 -2.6761 0.4870 0.4870 0.4996 0.4996 0.7928 0.7928 0.8845 0.8845 6.8819 6.8819 7.4629 7.4629 10.2431 10.2431 10.5906 10.5906 k = 0.4457 0.4991-0.1203 ( 4186 PWs) bands (ev): -48.3621 -48.3621 -48.3545 -48.3545 -20.5200 -20.5200 -20.5028 -20.5028 -20.2799 -20.2799 -20.2592 -20.2592 -20.1767 -20.1767 -20.1676 -20.1676 -14.5175 -14.5175 -14.4976 -14.4976 -2.7886 -2.7886 -2.6666 -2.6666 0.4897 0.4897 0.5027 0.5027 0.7853 0.7853 0.8965 0.8965 6.8175 6.8175 7.5437 7.5437 10.1918 10.1918 10.6113 10.6113 k = 0.4348 0.4991-0.1203 ( 4178 PWs) bands (ev): -48.3629 -48.3629 -48.3537 -48.3537 -20.5212 -20.5212 -20.5005 -20.5005 -20.2818 -20.2818 -20.2570 -20.2570 -20.1778 -20.1778 -20.1670 -20.1670 -14.5198 -14.5198 -14.4960 -14.4960 -2.8039 -2.8039 -2.6577 -2.6577 0.4936 0.4936 0.5050 0.5050 0.7798 0.7798 0.9083 0.9083 6.7548 6.7548 7.6263 7.6263 10.1407 10.1407 10.6232 10.6232 k = 0.4239 0.4991-0.1203 ( 4180 PWs) bands (ev): -48.3636 -48.3636 -48.3530 -48.3530 -20.5225 -20.5225 -20.4982 -20.4982 -20.2838 -20.2838 -20.2549 -20.2549 -20.1790 -20.1790 -20.1664 -20.1664 -14.5222 -14.5222 -14.4945 -14.4945 -2.8195 -2.8195 -2.6495 -2.6495 0.4982 0.4982 0.5063 0.5063 0.7770 0.7770 0.9198 0.9198 6.6940 6.6940 7.7106 7.7106 10.0903 10.0903 10.6256 10.6256 k = 0.4130 0.4991-0.1203 ( 4182 PWs) bands (ev): -48.3644 -48.3644 -48.3523 -48.3523 -20.5237 -20.5237 -20.4959 -20.4959 -20.2858 -20.2858 -20.2529 -20.2529 -20.1802 -20.1802 -20.1659 -20.1659 -14.5246 -14.5246 -14.4931 -14.4931 -2.8357 -2.8357 -2.6419 -2.6419 0.5012 0.5012 0.5088 0.5088 0.7772 0.7772 0.9310 0.9310 6.6348 6.6348 7.7965 7.7965 10.0407 10.0407 10.6184 10.6184 k = 0.4022 0.4991-0.1203 ( 4186 PWs) bands (ev): -48.3652 -48.3652 -48.3516 -48.3516 -20.5248 -20.5248 -20.4934 -20.4934 -20.2878 -20.2878 -20.2508 -20.2508 -20.1814 -20.1814 -20.1654 -20.1654 -14.5271 -14.5271 -14.4918 -14.4918 -2.8522 -2.8522 -2.6349 -2.6349 0.4991 0.4991 0.5153 0.5153 0.7809 0.7809 0.9418 0.9418 6.5774 6.5774 7.8839 7.8839 9.9921 9.9921 10.6022 10.6022 k = 0.3913 0.4991-0.1203 ( 4188 PWs) bands (ev): -48.3660 -48.3660 -48.3510 -48.3510 -20.5259 -20.5259 -20.4908 -20.4908 -20.2897 -20.2897 -20.2487 -20.2487 -20.1826 -20.1826 -20.1650 -20.1650 -14.5296 -14.5296 -14.4905 -14.4905 -2.8690 -2.8690 -2.6286 -2.6286 0.4936 0.4936 0.5241 0.5241 0.7882 0.7882 0.9523 0.9523 6.5217 6.5217 7.9728 7.9728 9.9448 9.9448 10.5778 10.5778 k = 0.3804 0.4991-0.1203 ( 4192 PWs) bands (ev): -48.3668 -48.3668 -48.3503 -48.3503 -20.5269 -20.5269 -20.4881 -20.4881 -20.2917 -20.2917 -20.2467 -20.2467 -20.1838 -20.1838 -20.1647 -20.1647 -14.5321 -14.5321 -14.4894 -14.4894 -2.8862 -2.8862 -2.6228 -2.6228 0.4856 0.4856 0.5343 0.5343 0.7989 0.7989 0.9625 0.9625 6.4677 6.4677 8.0629 8.0629 9.8988 9.8988 10.5465 10.5465 k = 0.3696 0.4991-0.1203 ( 4194 PWs) bands (ev): -48.3675 -48.3675 -48.3497 -48.3497 -20.5280 -20.5280 -20.4854 -20.4854 -20.2936 -20.2936 -20.2446 -20.2446 -20.1850 -20.1850 -20.1644 -20.1644 -14.5346 -14.5346 -14.4883 -14.4883 -2.9036 -2.9036 -2.6176 -2.6176 0.4755 0.4755 0.5456 0.5456 0.8129 0.8129 0.9723 0.9723 6.4153 6.4153 8.1542 8.1542 9.8543 9.8543 10.5095 10.5095 k = 0.3587 0.4991-0.1203 ( 4198 PWs) bands (ev): -48.3683 -48.3683 -48.3490 -48.3490 -20.5290 -20.5290 -20.4826 -20.4826 -20.2954 -20.2954 -20.2426 -20.2426 -20.1862 -20.1862 -20.1642 -20.1642 -14.5372 -14.5372 -14.4873 -14.4873 -2.9213 -2.9213 -2.6129 -2.6129 0.4635 0.4635 0.5581 0.5581 0.8299 0.8299 0.9819 0.9819 6.3645 6.3645 8.2463 8.2463 9.8112 9.8112 10.4681 10.4681 k = 0.3478 0.4991-0.1203 ( 4196 PWs) bands (ev): -48.3690 -48.3690 -48.3484 -48.3484 -20.5300 -20.5300 -20.4796 -20.4796 -20.2973 -20.2973 -20.2406 -20.2406 -20.1874 -20.1874 -20.1640 -20.1640 -14.5398 -14.5398 -14.4864 -14.4864 -2.9391 -2.9391 -2.6089 -2.6089 0.4500 0.4500 0.5715 0.5715 0.8496 0.8496 0.9911 0.9911 6.3154 6.3154 8.3389 8.3389 9.7696 9.7696 10.4236 10.4236 k = 0.3370 0.4991-0.1203 ( 4194 PWs) bands (ev): -48.3698 -48.3698 -48.3478 -48.3478 -20.5309 -20.5309 -20.4766 -20.4766 -20.2990 -20.2990 -20.2387 -20.2387 -20.1885 -20.1885 -20.1638 -20.1638 -14.5423 -14.5423 -14.4856 -14.4856 -2.9571 -2.9571 -2.6053 -2.6053 0.4352 0.4352 0.5858 0.5858 0.8716 0.8716 1.0001 1.0001 6.2678 6.2678 8.4318 8.4318 9.7296 9.7296 10.3771 10.3771 k = 0.3261 0.4991-0.1203 ( 4196 PWs) bands (ev): -48.3705 -48.3705 -48.3472 -48.3472 -20.5318 -20.5318 -20.4735 -20.4735 -20.3008 -20.3008 -20.2368 -20.2368 -20.1897 -20.1897 -20.1637 -20.1637 -14.5449 -14.5449 -14.4848 -14.4848 -2.9751 -2.9751 -2.6022 -2.6022 0.4195 0.4195 0.6010 0.6010 0.8956 0.8956 1.0089 1.0089 6.2219 6.2219 8.5245 8.5245 9.6912 9.6912 10.3296 10.3296 k = 0.3152 0.4991-0.1203 ( 4192 PWs) bands (ev): -48.3712 -48.3712 -48.3466 -48.3466 -20.5327 -20.5327 -20.4704 -20.4704 -20.3026 -20.3026 -20.2349 -20.2349 -20.1907 -20.1907 -20.1637 -20.1637 -14.5474 -14.5474 -14.4841 -14.4841 -2.9932 -2.9932 -2.5997 -2.5997 0.4031 0.4031 0.6168 0.6168 0.9213 0.9213 1.0176 1.0176 6.1774 6.1774 8.6163 8.6163 9.6544 9.6544 10.2823 10.2823 k = 0.3043 0.4991-0.1203 ( 4190 PWs) bands (ev): -48.3719 -48.3719 -48.3461 -48.3461 -20.5335 -20.5335 -20.4672 -20.4672 -20.3043 -20.3043 -20.2332 -20.2332 -20.1918 -20.1918 -20.1637 -20.1637 -14.5500 -14.5500 -14.4835 -14.4835 -3.0113 -3.0113 -2.5975 -2.5975 0.3862 0.3862 0.6331 0.6331 0.9485 0.9485 1.0262 1.0262 6.1346 6.1346 8.7066 8.7066 9.6192 9.6192 10.2361 10.2361 k = 0.2935 0.4991-0.1203 ( 4188 PWs) bands (ev): -48.3726 -48.3726 -48.3455 -48.3455 -20.5344 -20.5344 -20.4639 -20.4639 -20.3060 -20.3060 -20.2315 -20.2315 -20.1927 -20.1927 -20.1638 -20.1638 -14.5525 -14.5525 -14.4829 -14.4829 -3.0293 -3.0293 -2.5958 -2.5958 0.3689 0.3689 0.6498 0.6498 0.9769 0.9769 1.0348 1.0348 6.0932 6.0932 8.7943 8.7943 9.5855 9.5855 10.1924 10.1924 k = 0.2826 0.4991-0.1203 ( 4188 PWs) bands (ev): -48.3733 -48.3733 -48.3450 -48.3450 -20.5353 -20.5353 -20.4606 -20.4606 -20.3076 -20.3076 -20.2300 -20.2300 -20.1935 -20.1935 -20.1639 -20.1639 -14.5549 -14.5549 -14.4825 -14.4825 -3.0472 -3.0472 -2.5945 -2.5945 0.3514 0.3514 0.6668 0.6668 1.0062 1.0062 1.0438 1.0438 6.0534 6.0534 8.8781 8.8781 9.5534 9.5534 10.1526 10.1526 k = 0.2717 0.4991-0.1203 ( 4186 PWs) bands (ev): -48.3740 -48.3740 -48.3445 -48.3445 -20.5361 -20.5361 -20.4572 -20.4572 -20.3092 -20.3092 -20.2286 -20.2286 -20.1942 -20.1942 -20.1640 -20.1640 -14.5574 -14.5574 -14.4821 -14.4821 -3.0649 -3.0649 -2.5936 -2.5936 0.3339 0.3339 0.6839 0.6839 1.0353 1.0353 1.0539 1.0539 6.0151 6.0151 8.9565 8.9565 9.5228 9.5228 10.1183 10.1183 k = 0.2609 0.4991-0.1203 ( 4190 PWs) bands (ev): -48.3746 -48.3746 -48.3440 -48.3440 -20.5370 -20.5370 -20.4538 -20.4538 -20.3109 -20.3109 -20.2274 -20.2274 -20.1947 -20.1947 -20.1642 -20.1642 -14.5598 -14.5598 -14.4817 -14.4817 -3.0824 -3.0824 -2.5931 -2.5931 0.3163 0.3163 0.7009 0.7009 1.0566 1.0566 1.0728 1.0728 5.9783 5.9783 9.0273 9.0273 9.4938 9.4938 10.0917 10.0917 k = 0.2500 0.4991-0.1203 ( 4192 PWs) bands (ev): -48.3753 -48.3753 -48.3435 -48.3435 -20.5378 -20.5378 -20.4504 -20.4504 -20.3124 -20.3124 -20.2265 -20.2265 -20.1951 -20.1951 -20.1645 -20.1645 -14.5622 -14.5622 -14.4814 -14.4814 -3.0997 -3.0997 -2.5928 -2.5928 0.2989 0.2989 0.7177 0.7177 1.0677 1.0677 1.1026 1.1026 5.9430 5.9430 9.0881 9.0881 9.4662 9.4662 10.0750 10.0750 k = 0.2391 0.4991-0.1203 ( 4198 PWs) bands (ev): -48.3759 -48.3759 -48.3431 -48.3431 -20.5387 -20.5387 -20.4469 -20.4469 -20.3140 -20.3140 -20.2257 -20.2257 -20.1952 -20.1952 -20.1647 -20.1647 -14.5645 -14.5645 -14.4812 -14.4812 -3.1166 -3.1166 -2.5928 -2.5928 0.2817 0.2817 0.7341 0.7341 1.0776 1.0776 1.1345 1.1345 5.9092 5.9092 9.1366 9.1366 9.4401 9.4401 10.0706 10.0706 k = 0.2283 0.4991-0.1203 ( 4200 PWs) bands (ev): -48.3765 -48.3765 -48.3427 -48.3427 -20.5395 -20.5395 -20.4435 -20.4435 -20.3155 -20.3155 -20.2252 -20.2252 -20.1951 -20.1951 -20.1650 -20.1650 -14.5667 -14.5667 -14.4810 -14.4810 -3.1332 -3.1332 -2.5931 -2.5931 0.2648 0.2648 0.7500 0.7500 1.0876 1.0876 1.1668 1.1668 5.8769 5.8769 9.1707 9.1707 9.4154 9.4154 10.0802 10.0802 k = 0.2174 0.4991-0.1203 ( 4202 PWs) bands (ev): -48.3771 -48.3771 -48.3422 -48.3422 -20.5404 -20.5404 -20.4400 -20.4400 -20.3170 -20.3170 -20.2250 -20.2250 -20.1948 -20.1948 -20.1654 -20.1654 -14.5689 -14.5689 -14.4808 -14.4808 -3.1493 -3.1493 -2.5936 -2.5936 0.2482 0.2482 0.7651 0.7651 1.0980 1.0980 1.1993 1.1993 5.8460 5.8460 9.1898 9.1898 9.3921 9.3921 10.1042 10.1042 k = 0.2065 0.4991-0.1203 ( 4206 PWs) bands (ev): -48.3776 -48.3776 -48.3418 -48.3418 -20.5412 -20.5412 -20.4366 -20.4366 -20.3184 -20.3184 -20.2250 -20.2250 -20.1943 -20.1943 -20.1657 -20.1657 -14.5710 -14.5710 -14.4807 -14.4807 -3.1650 -3.1650 -2.5943 -2.5943 0.2321 0.2321 0.7794 0.7794 1.1088 1.1088 1.2318 1.2318 5.8166 5.8166 9.1948 9.1948 9.3702 9.3702 10.1415 10.1415 k = 0.1957 0.4991-0.1203 ( 4210 PWs) bands (ev): -48.3781 -48.3781 -48.3415 -48.3415 -20.5420 -20.5420 -20.4332 -20.4332 -20.3198 -20.3198 -20.2253 -20.2253 -20.1936 -20.1936 -20.1661 -20.1661 -14.5731 -14.5731 -14.4806 -14.4806 -3.1802 -3.1802 -2.5952 -2.5952 0.2164 0.2164 0.7927 0.7927 1.1202 1.1202 1.2640 1.2640 5.7887 5.7887 9.1878 9.1878 9.3496 9.3496 10.1896 10.1896 k = 0.1848 0.4991-0.1203 ( 4210 PWs) bands (ev): -48.3787 -48.3787 -48.3411 -48.3411 -20.5427 -20.5427 -20.4298 -20.4298 -20.3212 -20.3212 -20.2257 -20.2257 -20.1927 -20.1927 -20.1665 -20.1665 -14.5750 -14.5750 -14.4806 -14.4806 -3.1948 -3.1948 -2.5962 -2.5962 0.2013 0.2013 0.8051 0.8051 1.1320 1.1320 1.2958 1.2958 5.7623 5.7623 9.1714 9.1714 9.3303 9.3303 10.2455 10.2455 k = 0.1739 0.4991-0.1203 ( 4214 PWs) bands (ev): -48.3791 -48.3791 -48.3408 -48.3408 -20.5435 -20.5435 -20.4265 -20.4265 -20.3225 -20.3225 -20.2263 -20.2263 -20.1917 -20.1917 -20.1669 -20.1669 -14.5769 -14.5769 -14.4806 -14.4805 -3.2089 -3.2089 -2.5973 -2.5973 0.1867 0.1867 0.8163 0.8163 1.1442 1.1442 1.3269 1.3269 5.7374 5.7374 9.1483 9.1483 9.3123 9.3123 10.3063 10.3063 k = 0.1630 0.4991-0.1203 ( 4214 PWs) bands (ev): -48.3796 -48.3796 -48.3405 -48.3405 -20.5442 -20.5442 -20.4232 -20.4232 -20.3237 -20.3237 -20.2270 -20.2270 -20.1906 -20.1906 -20.1673 -20.1673 -14.5787 -14.5787 -14.4806 -14.4806 -3.2223 -3.2223 -2.5985 -2.5985 0.1728 0.1728 0.8264 0.8264 1.1568 1.1568 1.3573 1.3573 5.7139 5.7139 9.1206 9.1206 9.2956 9.2956 10.3693 10.3693 k = 0.1522 0.4991-0.1203 ( 4216 PWs) bands (ev): -48.3800 -48.3800 -48.3402 -48.3402 -20.5449 -20.5449 -20.4200 -20.4200 -20.3250 -20.3250 -20.2278 -20.2278 -20.1895 -20.1895 -20.1677 -20.1677 -14.5804 -14.5804 -14.4806 -14.4806 -3.2350 -3.2350 -2.5998 -2.5998 0.1596 0.1596 0.8355 0.8355 1.1696 1.1696 1.3868 1.3868 5.6919 5.6919 9.0902 9.0902 9.2800 9.2800 10.4325 10.4325 k = 0.1413 0.4991-0.1203 ( 4210 PWs) bands (ev): -48.3804 -48.3804 -48.3399 -48.3399 -20.5456 -20.5456 -20.4169 -20.4169 -20.3261 -20.3261 -20.2287 -20.2287 -20.1883 -20.1883 -20.1681 -20.1681 -14.5820 -14.5820 -14.4806 -14.4806 -3.2470 -3.2470 -2.6010 -2.6010 0.1472 0.1472 0.8435 0.8435 1.1825 1.1825 1.4151 1.4151 5.6715 5.6715 9.0584 9.0584 9.2657 9.2657 10.4941 10.4941 k = 0.1304 0.4991-0.1203 ( 4208 PWs) bands (ev): -48.3808 -48.3808 -48.3396 -48.3396 -20.5463 -20.5463 -20.4139 -20.4139 -20.3272 -20.3272 -20.2296 -20.2296 -20.1870 -20.1870 -20.1685 -20.1685 -14.5835 -14.5835 -14.4807 -14.4807 -3.2583 -3.2583 -2.6023 -2.6023 0.1355 0.1355 0.8506 0.8506 1.1954 1.1954 1.4422 1.4422 5.6525 5.6525 9.0263 9.0263 9.2525 9.2525 10.5530 10.5530 k = 0.1196 0.4991-0.1203 ( 4200 PWs) bands (ev): -48.3812 -48.3812 -48.3394 -48.3394 -20.5468 -20.5468 -20.4110 -20.4110 -20.3282 -20.3282 -20.2305 -20.2305 -20.1858 -20.1858 -20.1689 -20.1689 -14.5849 -14.5849 -14.4807 -14.4807 -3.2688 -3.2688 -2.6036 -2.6036 0.1246 0.1246 0.8567 0.8567 1.2080 1.2080 1.4678 1.4678 5.6350 5.6350 8.9947 8.9947 9.2405 9.2405 10.6080 10.6080 k = 0.1087 0.4991-0.1203 ( 4198 PWs) bands (ev): -48.3815 -48.3815 -48.3392 -48.3392 -20.5474 -20.5474 -20.4082 -20.4082 -20.3292 -20.3292 -20.2314 -20.2314 -20.1847 -20.1847 -20.1692 -20.1692 -14.5862 -14.5862 -14.4808 -14.4808 -3.2785 -3.2785 -2.6048 -2.6048 0.1145 0.1145 0.8619 0.8619 1.2201 1.2201 1.4918 1.4918 5.6189 5.6189 8.9643 8.9643 9.2296 9.2296 10.6586 10.6586 k = 0.0978 0.4991-0.1203 ( 4200 PWs) bands (ev): -48.3818 -48.3818 -48.3390 -48.3390 -20.5479 -20.5479 -20.4057 -20.4057 -20.3302 -20.3302 -20.2323 -20.2323 -20.1836 -20.1836 -20.1696 -20.1696 -14.5873 -14.5873 -14.4809 -14.4809 -3.2873 -3.2873 -2.6060 -2.6060 0.1053 0.1053 0.8664 0.8664 1.2317 1.2317 1.5140 1.5140 5.6044 5.6044 8.9355 8.9355 9.2198 9.2198 10.7043 10.7043 k = 0.0870 0.4991-0.1203 ( 4200 PWs) bands (ev): -48.3820 -48.3820 -48.3388 -48.3388 -20.5484 -20.5484 -20.4033 -20.4033 -20.3311 -20.3311 -20.2332 -20.2332 -20.1825 -20.1825 -20.1700 -20.1700 -14.5884 -14.5884 -14.4810 -14.4810 -3.2953 -3.2953 -2.6071 -2.6071 0.0970 0.0970 0.8702 0.8702 1.2426 1.2426 1.5343 1.5343 5.5914 5.5914 8.9088 8.9088 9.2110 9.2110 10.7449 10.7449 k = 0.0761 0.4991-0.1203 ( 4198 PWs) bands (ev): -48.3823 -48.3823 -48.3386 -48.3386 -20.5488 -20.5488 -20.4012 -20.4012 -20.3318 -20.3318 -20.2340 -20.2340 -20.1816 -20.1816 -20.1703 -20.1703 -14.5893 -14.5893 -14.4810 -14.4810 -3.3024 -3.3024 -2.6081 -2.6081 0.0896 0.0896 0.8734 0.8734 1.2525 1.2525 1.5525 1.5525 5.5800 5.5800 8.8845 8.8845 9.2034 9.2034 10.7802 10.7802 k = 0.0652 0.4991-0.1203 ( 4202 PWs) bands (ev): -48.3825 -48.3825 -48.3385 -48.3385 -20.5492 -20.5492 -20.3993 -20.3993 -20.3326 -20.3326 -20.2347 -20.2347 -20.1807 -20.1807 -20.1707 -20.1707 -14.5901 -14.5901 -14.4811 -14.4811 -3.3086 -3.3086 -2.6090 -2.6090 0.0832 0.0832 0.8760 0.8760 1.2614 1.2614 1.5686 1.5686 5.5700 5.5700 8.8629 8.8629 9.1968 9.1968 10.8104 10.8104 k = 0.0543 0.4991-0.1203 ( 4204 PWs) bands (ev): -48.3826 -48.3826 -48.3384 -48.3384 -20.5496 -20.5496 -20.3976 -20.3976 -20.3332 -20.3332 -20.2354 -20.2354 -20.1799 -20.1799 -20.1710 -20.1710 -14.5908 -14.5908 -14.4812 -14.4812 -3.3139 -3.3139 -2.6098 -2.6098 0.0777 0.0777 0.8781 0.8781 1.2692 1.2692 1.5825 1.5825 5.5616 5.5616 8.8443 8.8443 9.1912 9.1912 10.8355 10.8355 k = 0.0435 0.4991-0.1203 ( 4208 PWs) bands (ev): -48.3828 -48.3828 -48.3383 -48.3383 -20.5498 -20.5498 -20.3962 -20.3962 -20.3338 -20.3338 -20.2360 -20.2360 -20.1793 -20.1793 -20.1713 -20.1713 -14.5914 -14.5914 -14.4812 -14.4812 -3.3182 -3.3182 -2.6105 -2.6105 0.0732 0.0732 0.8798 0.8798 1.2757 1.2757 1.5939 1.5939 5.5546 5.5546 8.8288 8.8288 9.1866 9.1866 10.8557 10.8557 k = 0.0326 0.4991-0.1203 ( 4212 PWs) bands (ev): -48.3829 -48.3829 -48.3382 -48.3382 -20.5501 -20.5501 -20.3951 -20.3951 -20.3342 -20.3342 -20.2364 -20.2364 -20.1787 -20.1787 -20.1716 -20.1716 -14.5919 -14.5919 -14.4813 -14.4813 -3.3216 -3.3216 -2.6110 -2.6110 0.0697 0.0697 0.8811 0.8811 1.2808 1.2808 1.6029 1.6029 5.5493 5.5493 8.8165 8.8165 9.1831 9.1831 10.8712 10.8712 k = 0.0217 0.4991-0.1203 ( 4208 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5502 -20.5502 -20.3943 -20.3943 -20.3345 -20.3345 -20.2367 -20.2367 -20.1783 -20.1783 -20.1717 -20.1717 -14.5922 -14.5922 -14.4813 -14.4813 -3.3240 -3.3240 -2.6114 -2.6114 0.0671 0.0671 0.8819 0.8819 1.2845 1.2845 1.6094 1.6094 5.5454 5.5454 8.8077 8.8077 9.1806 9.1806 10.8822 10.8822 k = 0.0109 0.4991-0.1203 ( 4212 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5503 -20.5503 -20.3939 -20.3939 -20.3347 -20.3347 -20.2369 -20.2369 -20.1781 -20.1781 -20.1719 -20.1719 -14.5924 -14.5924 -14.4813 -14.4813 -3.3255 -3.3255 -2.6116 -2.6116 0.0656 0.0656 0.8824 0.8824 1.2867 1.2867 1.6133 1.6133 5.5431 5.5431 8.8024 8.8024 9.1791 9.1791 10.8887 10.8887 k = 0.0000 0.4991-0.1203 ( 4210 PWs) bands (ev): -48.3830 -48.3830 -48.3381 -48.3381 -20.5503 -20.5503 -20.3937 -20.3937 -20.3347 -20.3347 -20.2370 -20.2370 -20.1779 -20.1779 -20.1719 -20.1719 -14.5924 -14.5924 -14.4813 -14.4813 -3.3260 -3.3260 -2.6117 -2.6117 0.0651 0.0651 0.8826 0.8826 1.2875 1.2875 1.6146 1.6146 5.5424 5.5424 8.8007 8.8007 9.1786 9.1786 10.8909 10.8909 k = 0.0000 0.4991-0.1203 ( 4210 PWs) bands (ev): -48.3830 -48.3830 -48.3381 -48.3381 -20.5503 -20.5503 -20.3937 -20.3937 -20.3347 -20.3347 -20.2370 -20.2370 -20.1779 -20.1779 -20.1719 -20.1719 -14.5924 -14.5924 -14.4813 -14.4813 -3.3260 -3.3260 -2.6117 -2.6117 0.0651 0.0651 0.8826 0.8826 1.2875 1.2875 1.6146 1.6146 5.5424 5.5424 8.8007 8.8007 9.1786 9.1786 10.8909 10.8909 k = 0.0000 0.5017-0.1097 ( 4208 PWs) bands (ev): -48.3830 -48.3830 -48.3381 -48.3381 -20.5503 -20.5503 -20.3937 -20.3937 -20.3347 -20.3347 -20.2370 -20.2370 -20.1780 -20.1780 -20.1719 -20.1719 -14.5924 -14.5924 -14.4814 -14.4814 -3.3264 -3.3264 -2.6109 -2.6109 0.0653 0.0653 0.8821 0.8821 1.2876 1.2876 1.6144 1.6144 5.5418 5.5418 8.8030 8.8030 9.1777 9.1777 10.8906 10.8906 k = 0.0000 0.5042-0.0991 ( 4212 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5503 -20.5503 -20.3937 -20.3937 -20.3347 -20.3347 -20.2370 -20.2370 -20.1780 -20.1780 -20.1719 -20.1719 -14.5924 -14.5924 -14.4815 -14.4815 -3.3277 -3.3277 -2.6085 -2.6085 0.0658 0.0658 0.8804 0.8804 1.2880 1.2880 1.6140 1.6140 5.5401 5.5401 8.8102 8.8102 9.1752 9.1752 10.8898 10.8898 k = 0.0000 0.5068-0.0885 ( 4214 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5501 -20.5501 -20.3938 -20.3938 -20.3347 -20.3347 -20.2371 -20.2371 -20.1780 -20.1780 -20.1719 -20.1719 -14.5923 -14.5923 -14.4818 -14.4818 -3.3297 -3.3297 -2.6046 -2.6046 0.0668 0.0668 0.8777 0.8777 1.2886 1.2886 1.6133 1.6133 5.5374 5.5374 8.8220 8.8220 9.1709 9.1709 10.8886 10.8886 k = 0.0000 0.5093-0.0779 ( 4212 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5500 -20.5500 -20.3938 -20.3938 -20.3347 -20.3347 -20.2371 -20.2371 -20.1781 -20.1781 -20.1719 -20.1719 -14.5922 -14.5922 -14.4821 -14.4821 -3.3325 -3.3325 -2.5993 -2.5993 0.0681 0.0681 0.8739 0.8739 1.2895 1.2895 1.6124 1.6124 5.5336 5.5336 8.8383 8.8383 9.1651 9.1651 10.8868 10.8868 k = 0.0000 0.5119-0.0673 ( 4210 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5498 -20.5498 -20.3939 -20.3939 -20.3346 -20.3346 -20.2371 -20.2371 -20.1782 -20.1782 -20.1719 -20.1719 -14.5920 -14.5920 -14.4826 -14.4826 -3.3360 -3.3360 -2.5926 -2.5926 0.0700 0.0700 0.8689 0.8689 1.2906 1.2906 1.6112 1.6112 5.5288 5.5288 8.8592 8.8592 9.1577 9.1577 10.8847 10.8847 k = 0.0000 0.5144-0.0568 ( 4209 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5495 -20.5495 -20.3940 -20.3940 -20.3345 -20.3345 -20.2372 -20.2372 -20.1782 -20.1782 -20.1719 -20.1719 -14.5919 -14.5919 -14.4831 -14.4831 -3.3401 -3.3401 -2.5847 -2.5847 0.0723 0.0723 0.8629 0.8629 1.2919 1.2919 1.6098 1.6098 5.5231 5.5231 8.8843 8.8843 9.1489 9.1489 10.8822 10.8822 k = 0.0000 0.5170-0.0462 ( 4208 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5492 -20.5492 -20.3941 -20.3941 -20.3345 -20.3345 -20.2373 -20.2373 -20.1783 -20.1783 -20.1719 -20.1719 -14.5918 -14.5918 -14.4836 -14.4836 -3.3447 -3.3447 -2.5756 -2.5756 0.0752 0.0752 0.8557 0.8557 1.2933 1.2933 1.6081 1.6081 5.5165 5.5165 8.9134 8.9134 9.1387 9.1387 10.8795 10.8795 k = 0.0000 0.5195-0.0356 ( 4202 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5489 -20.5489 -20.3941 -20.3941 -20.3344 -20.3344 -20.2373 -20.2373 -20.1784 -20.1784 -20.1719 -20.1719 -14.5916 -14.5916 -14.4843 -14.4843 -3.3497 -3.3497 -2.5657 -2.5657 0.0787 0.0787 0.8475 0.8475 1.2950 1.2950 1.6063 1.6063 5.5092 5.5092 8.9463 8.9463 9.1274 9.1274 10.8766 10.8766 k = 0.0000 0.5221-0.0250 ( 4198 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5485 -20.5485 -20.3942 -20.3942 -20.3343 -20.3343 -20.2374 -20.2374 -20.1784 -20.1784 -20.1719 -20.1719 -14.5915 -14.5915 -14.4849 -14.4849 -3.3550 -3.3550 -2.5549 -2.5549 0.0830 0.0830 0.8381 0.8381 1.2968 1.2968 1.6042 1.6042 5.5012 5.5012 8.9827 8.9827 9.1152 9.1152 10.8737 10.8737 k = 0.0000 0.5246-0.0144 ( 4200 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5482 -20.5482 -20.3943 -20.3943 -20.3342 -20.3342 -20.2375 -20.2375 -20.1785 -20.1785 -20.1719 -20.1719 -14.5915 -14.5915 -14.4856 -14.4856 -3.3605 -3.3605 -2.5435 -2.5435 0.0880 0.0880 0.8277 0.8277 1.2988 1.2988 1.6021 1.6021 5.4926 5.4926 9.0215 9.0215 9.1027 9.1027 10.8708 10.8708 k = 0.0000 0.5272-0.0038 ( 4198 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5478 -20.5478 -20.3945 -20.3945 -20.3342 -20.3342 -20.2376 -20.2376 -20.1786 -20.1786 -20.1719 -20.1719 -14.5915 -14.5915 -14.4862 -14.4862 -3.3662 -3.3662 -2.5315 -2.5315 0.0939 0.0939 0.8162 0.8162 1.3008 1.3008 1.5998 1.5998 5.4834 5.4834 9.0586 9.0586 9.0942 9.0942 10.8682 10.8682 k = 0.0000 0.5297 0.0068 ( 4196 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5474 -20.5474 -20.3946 -20.3946 -20.3340 -20.3340 -20.2377 -20.2377 -20.1787 -20.1787 -20.1719 -20.1719 -14.5916 -14.5916 -14.4868 -14.4868 -3.3720 -3.3720 -2.5193 -2.5193 0.1008 0.1008 0.8037 0.8037 1.3029 1.3029 1.5975 1.5975 5.4739 5.4739 9.0646 9.0646 9.1186 9.1186 10.8660 10.8660 k = 0.0000 0.5323 0.0174 ( 4201 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5470 -20.5470 -20.3948 -20.3948 -20.3340 -20.3340 -20.2378 -20.2378 -20.1788 -20.1788 -20.1719 -20.1719 -14.5918 -14.5918 -14.4874 -14.4874 -3.3777 -3.3777 -2.5069 -2.5069 0.1086 0.1086 0.7901 0.7901 1.3051 1.3051 1.5951 1.5951 5.4639 5.4639 9.0515 9.0515 9.1640 9.1640 10.8643 10.8643 k = 0.0000 0.5348 0.0279 ( 4200 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5466 -20.5466 -20.3949 -20.3949 -20.3339 -20.3339 -20.2379 -20.2379 -20.1788 -20.1788 -20.1720 -20.1720 -14.5922 -14.5922 -14.4879 -14.4879 -3.3833 -3.3833 -2.4945 -2.4945 0.1175 0.1175 0.7757 0.7757 1.3072 1.3072 1.5927 1.5927 5.4537 5.4537 9.0359 9.0359 9.2132 9.2132 10.8636 10.8636 k = 0.0000 0.5374 0.0385 ( 4203 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5462 -20.5462 -20.3950 -20.3950 -20.3338 -20.3338 -20.2380 -20.2380 -20.1789 -20.1789 -20.1720 -20.1720 -14.5927 -14.5927 -14.4884 -14.4884 -3.3888 -3.3888 -2.4822 -2.4822 0.1276 0.1276 0.7603 0.7603 1.3093 1.3093 1.5904 1.5904 5.4432 5.4432 9.0196 9.0196 9.2643 9.2643 10.8639 10.8639 k = 0.0000 0.5399 0.0491 ( 4205 PWs) bands (ev): -48.3830 -48.3830 -48.3382 -48.3382 -20.5458 -20.5458 -20.3952 -20.3952 -20.3337 -20.3337 -20.2381 -20.2381 -20.1789 -20.1789 -20.1720 -20.1720 -14.5933 -14.5933 -14.4887 -14.4887 -3.3940 -3.3940 -2.4701 -2.4701 0.1388 0.1388 0.7441 0.7441 1.3113 1.3113 1.5881 1.5881 5.4325 5.4325 9.0029 9.0029 9.3165 9.3165 10.8656 10.8656 k = 0.0000 0.5425 0.0597 ( 4205 PWs) bands (ev): -48.3830 -48.3830 -48.3383 -48.3383 -20.5453 -20.5453 -20.3953 -20.3953 -20.3336 -20.3336 -20.2382 -20.2382 -20.1790 -20.1790 -20.1720 -20.1720 -14.5941 -14.5941 -14.4889 -14.4889 -3.3990 -3.3990 -2.4583 -2.4583 0.1512 0.1512 0.7271 0.7271 1.3132 1.3132 1.5860 1.5860 5.4217 5.4217 8.9861 8.9861 9.3691 9.3691 10.8691 10.8691 k = 0.5000 0.4558 0.3003 ( 4176 PWs) bands (ev): -48.3582 -48.3582 -48.3582 -48.3582 -20.5156 -20.5156 -20.5149 -20.5149 -20.2690 -20.2690 -20.2666 -20.2666 -20.1708 -20.1708 -20.1692 -20.1692 -14.5087 -14.5087 -14.5087 -14.5087 -2.6930 -2.6930 -2.6929 -2.6929 0.2751 0.2751 0.2766 0.2766 1.0468 1.0468 1.0480 1.0480 7.0098 7.0098 7.0104 7.0104 10.8923 10.8923 10.8934 10.8934 k = 0.5000 0.4449 0.3003 ( 4172 PWs) bands (ev): -48.3583 -48.3583 -48.3583 -48.3583 -20.5159 -20.5159 -20.5151 -20.5151 -20.2691 -20.2691 -20.2664 -20.2664 -20.1707 -20.1707 -20.1687 -20.1687 -14.5092 -14.5092 -14.5092 -14.5092 -2.6911 -2.6911 -2.6909 -2.6909 0.2707 0.2707 0.2723 0.2723 1.0530 1.0530 1.0541 1.0541 7.0090 7.0090 7.0098 7.0098 10.8753 10.8753 10.8763 10.8763 k = 0.5000 0.4340 0.3003 ( 4172 PWs) bands (ev): -48.3583 -48.3583 -48.3583 -48.3583 -20.5162 -20.5162 -20.5153 -20.5153 -20.2693 -20.2693 -20.2661 -20.2661 -20.1705 -20.1705 -20.1682 -20.1682 -14.5098 -14.5098 -14.5097 -14.5097 -2.6885 -2.6885 -2.6883 -2.6883 0.2660 0.2660 0.2677 0.2677 1.0594 1.0594 1.0603 1.0603 7.0075 7.0075 7.0087 7.0087 10.8527 10.8527 10.8536 10.8536 k = 0.5000 0.4232 0.3003 ( 4176 PWs) bands (ev): -48.3583 -48.3583 -48.3583 -48.3583 -20.5166 -20.5166 -20.5157 -20.5157 -20.2695 -20.2695 -20.2659 -20.2659 -20.1702 -20.1702 -20.1676 -20.1676 -14.5105 -14.5105 -14.5104 -14.5104 -2.6854 -2.6854 -2.6852 -2.6852 0.2611 0.2611 0.2628 0.2628 1.0660 1.0660 1.0668 1.0668 7.0053 7.0053 7.0069 7.0069 10.8255 10.8255 10.8263 10.8263 k = 0.5000 0.4123 0.3003 ( 4180 PWs) bands (ev): -48.3584 -48.3583 -48.3583 -48.3583 -20.5171 -20.5171 -20.5160 -20.5160 -20.2697 -20.2697 -20.2657 -20.2657 -20.1699 -20.1699 -20.1670 -20.1670 -14.5112 -14.5112 -14.5112 -14.5112 -2.6816 -2.6816 -2.6814 -2.6814 0.2559 0.2559 0.2577 0.2577 1.0727 1.0727 1.0734 1.0734 7.0023 7.0023 7.0042 7.0042 10.7946 10.7946 10.7952 10.7952 k = 0.5000 0.4015 0.3003 ( 4188 PWs) bands (ev): -48.3584 -48.3584 -48.3584 -48.3584 -20.5176 -20.5176 -20.5164 -20.5164 -20.2699 -20.2699 -20.2655 -20.2655 -20.1696 -20.1696 -20.1664 -20.1664 -14.5121 -14.5121 -14.5121 -14.5121 -2.6774 -2.6774 -2.6771 -2.6771 0.2507 0.2507 0.2524 0.2524 1.0797 1.0797 1.0803 1.0803 6.9983 6.9983 7.0005 7.0005 10.7611 10.7611 10.7615 10.7615 k = 0.5000 0.3906 0.3003 ( 4190 PWs) bands (ev): -48.3584 -48.3584 -48.3584 -48.3584 -20.5181 -20.5181 -20.5168 -20.5168 -20.2700 -20.2700 -20.2653 -20.2653 -20.1691 -20.1691 -20.1656 -20.1656 -14.5131 -14.5131 -14.5131 -14.5131 -2.6727 -2.6727 -2.6724 -2.6724 0.2453 0.2453 0.2471 0.2471 1.0869 1.0869 1.0874 1.0874 6.9932 6.9932 6.9957 6.9957 10.7258 10.7258 10.7261 10.7261 k = 0.5000 0.3798 0.3003 ( 4190 PWs) bands (ev): -48.3585 -48.3585 -48.3585 -48.3585 -20.5186 -20.5186 -20.5173 -20.5173 -20.2702 -20.2702 -20.2651 -20.2651 -20.1686 -20.1686 -20.1649 -20.1649 -14.5142 -14.5142 -14.5141 -14.5141 -2.6675 -2.6675 -2.6672 -2.6672 0.2398 0.2398 0.2417 0.2417 1.0944 1.0944 1.0948 1.0948 6.9868 6.9868 6.9897 6.9897 10.6898 10.6898 10.6898 10.6898 k = 0.5000 0.3689 0.3003 ( 4188 PWs) bands (ev): -48.3585 -48.3585 -48.3585 -48.3585 -20.5192 -20.5192 -20.5177 -20.5177 -20.2703 -20.2703 -20.2650 -20.2650 -20.1680 -20.1680 -20.1640 -20.1640 -14.5153 -14.5153 -14.5153 -14.5153 -2.6620 -2.6620 -2.6616 -2.6616 0.2344 0.2344 0.2363 0.2363 1.1021 1.1021 1.1024 1.1024 6.9791 6.9791 6.9823 6.9823 10.6535 10.6535 10.6537 10.6537 k = 0.5000 0.3581 0.3003 ( 4188 PWs) bands (ev): -48.3586 -48.3586 -48.3586 -48.3586 -20.5198 -20.5198 -20.5183 -20.5183 -20.2705 -20.2705 -20.2648 -20.2648 -20.1673 -20.1673 -20.1632 -20.1632 -14.5166 -14.5166 -14.5165 -14.5165 -2.6562 -2.6562 -2.6557 -2.6557 0.2291 0.2291 0.2310 0.2310 1.1102 1.1102 1.1103 1.1103 6.9699 6.9699 6.9733 6.9733 10.6178 10.6178 10.6182 10.6182 k = 0.5000 0.3472 0.3003 ( 4182 PWs) bands (ev): -48.3586 -48.3586 -48.3586 -48.3586 -20.5204 -20.5204 -20.5188 -20.5188 -20.2706 -20.2706 -20.2647 -20.2647 -20.1665 -20.1665 -20.1623 -20.1623 -14.5179 -14.5179 -14.5178 -14.5178 -2.6500 -2.6500 -2.6496 -2.6496 0.2239 0.2239 0.2258 0.2258 1.1186 1.1186 1.1186 1.1186 6.9591 6.9591 6.9628 6.9628 10.5831 10.5831 10.5838 10.5838 k = 0.5000 0.3364 0.3003 ( 4174 PWs) bands (ev): -48.3587 -48.3587 -48.3587 -48.3587 -20.5210 -20.5210 -20.5194 -20.5194 -20.2707 -20.2707 -20.2646 -20.2646 -20.1657 -20.1657 -20.1613 -20.1613 -14.5193 -14.5193 -14.5192 -14.5192 -2.6437 -2.6437 -2.6432 -2.6432 0.2188 0.2188 0.2207 0.2207 1.1272 1.1272 1.1273 1.1273 6.9466 6.9466 6.9505 6.9505 10.5499 10.5499 10.5508 10.5508 k = 0.5000 0.3255 0.3003 ( 4170 PWs) bands (ev): -48.3587 -48.3587 -48.3587 -48.3587 -20.5217 -20.5217 -20.5200 -20.5200 -20.2707 -20.2707 -20.2646 -20.2646 -20.1648 -20.1648 -20.1603 -20.1603 -14.5207 -14.5207 -14.5206 -14.5206 -2.6372 -2.6372 -2.6367 -2.6367 0.2139 0.2139 0.2158 0.2158 1.1362 1.1362 1.1364 1.1364 6.9323 6.9323 6.9365 6.9365 10.5185 10.5185 10.5196 10.5196 k = 0.5000 0.3147 0.3003 ( 4176 PWs) bands (ev): -48.3588 -48.3588 -48.3588 -48.3588 -20.5224 -20.5224 -20.5207 -20.5207 -20.2709 -20.2709 -20.2646 -20.2646 -20.1639 -20.1639 -20.1593 -20.1593 -14.5222 -14.5222 -14.5221 -14.5221 -2.6306 -2.6306 -2.6301 -2.6301 0.2092 0.2092 0.2111 0.2111 1.1455 1.1455 1.1459 1.1459 6.9163 6.9163 6.9207 6.9207 10.4890 10.4890 10.4902 10.4902 k = 0.5000 0.3038 0.3003 ( 4172 PWs) bands (ev): -48.3589 -48.3589 -48.3589 -48.3589 -20.5230 -20.5230 -20.5213 -20.5213 -20.2709 -20.2709 -20.2646 -20.2646 -20.1630 -20.1630 -20.1583 -20.1583 -14.5237 -14.5237 -14.5237 -14.5237 -2.6240 -2.6240 -2.6234 -2.6234 0.2047 0.2047 0.2066 0.2066 1.1554 1.1554 1.1558 1.1558 6.8984 6.8984 6.9030 6.9030 10.4616 10.4616 10.4630 10.4630 k = 0.5000 0.2930 0.3003 ( 4170 PWs) bands (ev): -48.3589 -48.3589 -48.3589 -48.3589 -20.5238 -20.5238 -20.5220 -20.5220 -20.2710 -20.2710 -20.2646 -20.2646 -20.1619 -20.1619 -20.1573 -20.1573 -14.5253 -14.5253 -14.5252 -14.5252 -2.6174 -2.6174 -2.6168 -2.6168 0.2005 0.2005 0.2023 0.2023 1.1656 1.1656 1.1662 1.1662 6.8786 6.8786 6.8834 6.8834 10.4364 10.4364 10.4380 10.4380 k = 0.5000 0.2821 0.3003 ( 4174 PWs) bands (ev): -48.3590 -48.3590 -48.3590 -48.3590 -20.5245 -20.5245 -20.5228 -20.5228 -20.2711 -20.2711 -20.2646 -20.2646 -20.1609 -20.1609 -20.1562 -20.1562 -14.5269 -14.5269 -14.5268 -14.5268 -2.6108 -2.6108 -2.6102 -2.6102 0.1965 0.1965 0.1984 0.1984 1.1764 1.1764 1.1770 1.1770 6.8571 6.8571 6.8620 6.8620 10.4133 10.4133 10.4151 10.4151 k = 0.5000 0.2713 0.3003 ( 4180 PWs) bands (ev): -48.3591 -48.3591 -48.3591 -48.3591 -20.5253 -20.5253 -20.5235 -20.5235 -20.2712 -20.2712 -20.2647 -20.2647 -20.1598 -20.1598 -20.1552 -20.1552 -14.5285 -14.5285 -14.5285 -14.5285 -2.6043 -2.6043 -2.6037 -2.6037 0.1928 0.1928 0.1947 0.1947 1.1876 1.1876 1.1883 1.1883 6.8339 6.8339 6.8389 6.8389 10.3925 10.3925 10.3943 10.3943 k = 0.5000 0.2604 0.3003 ( 4180 PWs) bands (ev): -48.3591 -48.3591 -48.3591 -48.3591 -20.5260 -20.5260 -20.5243 -20.5243 -20.2712 -20.2712 -20.2648 -20.2648 -20.1587 -20.1587 -20.1541 -20.1541 -14.5302 -14.5302 -14.5301 -14.5301 -2.5980 -2.5980 -2.5974 -2.5974 0.1895 0.1895 0.1912 0.1912 1.1993 1.1993 1.2001 1.2001 6.8090 6.8090 6.8141 6.8141 10.3737 10.3737 10.3757 10.3757 k = 0.5000 0.2496 0.3003 ( 4182 PWs) bands (ev): -48.3592 -48.3592 -48.3592 -48.3592 -20.5268 -20.5268 -20.5250 -20.5250 -20.2713 -20.2713 -20.2650 -20.2650 -20.1576 -20.1576 -20.1530 -20.1530 -14.5318 -14.5318 -14.5318 -14.5318 -2.5918 -2.5918 -2.5912 -2.5912 0.1864 0.1864 0.1881 0.1881 1.2114 1.2114 1.2124 1.2124 6.7826 6.7826 6.7878 6.7878 10.3570 10.3570 10.3591 10.3591 k = 0.5000 0.2387 0.3003 ( 4184 PWs) bands (ev): -48.3593 -48.3593 -48.3593 -48.3593 -20.5275 -20.5275 -20.5258 -20.5258 -20.2714 -20.2714 -20.2651 -20.2651 -20.1564 -20.1564 -20.1519 -20.1519 -14.5335 -14.5335 -14.5334 -14.5334 -2.5859 -2.5859 -2.5853 -2.5853 0.1836 0.1836 0.1853 0.1853 1.2241 1.2241 1.2251 1.2251 6.7549 6.7549 6.7601 6.7601 10.3422 10.3422 10.3443 10.3443 k = 0.5000 0.2279 0.3003 ( 4184 PWs) bands (ev): -48.3594 -48.3594 -48.3594 -48.3594 -20.5283 -20.5283 -20.5266 -20.5266 -20.2714 -20.2714 -20.2653 -20.2653 -20.1553 -20.1553 -20.1508 -20.1508 -14.5351 -14.5351 -14.5350 -14.5350 -2.5802 -2.5802 -2.5796 -2.5796 0.1811 0.1811 0.1827 0.1827 1.2371 1.2371 1.2382 1.2382 6.7259 6.7259 6.7311 6.7311 10.3292 10.3292 10.3314 10.3314 k = 0.5000 0.2170 0.3003 ( 4184 PWs) bands (ev): -48.3594 -48.3594 -48.3594 -48.3594 -20.5290 -20.5290 -20.5273 -20.5273 -20.2714 -20.2714 -20.2655 -20.2655 -20.1540 -20.1540 -20.1498 -20.1498 -14.5367 -14.5367 -14.5367 -14.5367 -2.5748 -2.5748 -2.5741 -2.5741 0.1788 0.1788 0.1804 0.1804 1.2506 1.2506 1.2518 1.2518 6.6960 6.6960 6.7011 6.7011 10.3178 10.3178 10.3200 10.3200 k = 0.5000 0.2062 0.3003 ( 4186 PWs) bands (ev): -48.3595 -48.3595 -48.3595 -48.3595 -20.5297 -20.5297 -20.5281 -20.5281 -20.2715 -20.2715 -20.2657 -20.2657 -20.1529 -20.1529 -20.1487 -20.1487 -14.5383 -14.5383 -14.5383 -14.5383 -2.5696 -2.5696 -2.5690 -2.5690 0.1768 0.1768 0.1783 0.1783 1.2645 1.2645 1.2657 1.2657 6.6652 6.6652 6.6703 6.6703 10.3079 10.3079 10.3102 10.3102 k = 0.5000 0.1953 0.3003 ( 4190 PWs) bands (ev): -48.3596 -48.3596 -48.3596 -48.3596 -20.5304 -20.5304 -20.5289 -20.5289 -20.2715 -20.2715 -20.2659 -20.2659 -20.1517 -20.1517 -20.1477 -20.1477 -14.5399 -14.5399 -14.5398 -14.5398 -2.5648 -2.5648 -2.5642 -2.5642 0.1750 0.1750 0.1764 0.1764 1.2786 1.2786 1.2798 1.2798 6.6339 6.6339 6.6389 6.6389 10.2994 10.2994 10.3016 10.3016 k = 0.5000 0.1845 0.3003 ( 4184 PWs) bands (ev): -48.3596 -48.3596 -48.3596 -48.3596 -20.5311 -20.5311 -20.5296 -20.5296 -20.2715 -20.2715 -20.2661 -20.2661 -20.1505 -20.1505 -20.1467 -20.1467 -14.5414 -14.5414 -14.5413 -14.5413 -2.5602 -2.5602 -2.5596 -2.5596 0.1735 0.1735 0.1748 0.1748 1.2930 1.2930 1.2943 1.2943 6.6022 6.6022 6.6071 6.6071 10.2921 10.2921 10.2943 10.2943 k = 0.5000 0.1736 0.3003 ( 4178 PWs) bands (ev): -48.3597 -48.3597 -48.3597 -48.3597 -20.5318 -20.5318 -20.5303 -20.5303 -20.2714 -20.2714 -20.2663 -20.2663 -20.1493 -20.1493 -20.1457 -20.1457 -14.5429 -14.5429 -14.5428 -14.5428 -2.5560 -2.5560 -2.5554 -2.5554 0.1721 0.1721 0.1734 0.1734 1.3075 1.3075 1.3088 1.3088 6.5705 6.5705 6.5752 6.5752 10.2859 10.2859 10.2880 10.2880 k = 0.5000 0.1628 0.3003 ( 4178 PWs) bands (ev): -48.3597 -48.3597 -48.3597 -48.3597 -20.5324 -20.5324 -20.5310 -20.5310 -20.2714 -20.2714 -20.2665 -20.2665 -20.1482 -20.1482 -20.1447 -20.1447 -14.5443 -14.5443 -14.5443 -14.5443 -2.5521 -2.5521 -2.5516 -2.5516 0.1709 0.1709 0.1721 0.1721 1.3221 1.3221 1.3234 1.3234 6.5389 6.5389 6.5435 6.5435 10.2806 10.2806 10.2826 10.2826 k = 0.5000 0.1519 0.3003 ( 4180 PWs) bands (ev): -48.3598 -48.3598 -48.3598 -48.3598 -20.5330 -20.5330 -20.5317 -20.5317 -20.2714 -20.2714 -20.2668 -20.2668 -20.1471 -20.1471 -20.1438 -20.1438 -14.5457 -14.5457 -14.5456 -14.5456 -2.5485 -2.5485 -2.5480 -2.5480 0.1699 0.1699 0.1711 0.1711 1.3366 1.3366 1.3379 1.3379 6.5078 6.5078 6.5122 6.5122 10.2760 10.2760 10.2780 10.2780 k = 0.5000 0.1411 0.3003 ( 4184 PWs) bands (ev): -48.3599 -48.3599 -48.3599 -48.3599 -20.5336 -20.5336 -20.5323 -20.5323 -20.2714 -20.2714 -20.2670 -20.2670 -20.1461 -20.1461 -20.1430 -20.1430 -14.5470 -14.5470 -14.5469 -14.5469 -2.5453 -2.5453 -2.5448 -2.5448 0.1691 0.1691 0.1701 0.1701 1.3510 1.3510 1.3522 1.3522 6.4773 6.4773 6.4815 6.4815 10.2722 10.2722 10.2741 10.2741 k = 0.5000 0.1302 0.3003 ( 4196 PWs) bands (ev): -48.3599 -48.3599 -48.3599 -48.3599 -20.5342 -20.5342 -20.5330 -20.5330 -20.2714 -20.2714 -20.2673 -20.2673 -20.1451 -20.1451 -20.1422 -20.1422 -14.5482 -14.5482 -14.5482 -14.5482 -2.5424 -2.5424 -2.5419 -2.5419 0.1683 0.1683 0.1693 0.1693 1.3650 1.3650 1.3662 1.3662 6.4479 6.4479 6.4518 6.4518 10.2690 10.2690 10.2708 10.2708 k = 0.5000 0.1194 0.3003 ( 4196 PWs) bands (ev): -48.3600 -48.3600 -48.3600 -48.3600 -20.5347 -20.5347 -20.5336 -20.5336 -20.2713 -20.2713 -20.2676 -20.2676 -20.1442 -20.1442 -20.1415 -20.1415 -14.5494 -14.5494 -14.5493 -14.5493 -2.5397 -2.5397 -2.5393 -2.5393 0.1677 0.1677 0.1686 0.1686 1.3786 1.3786 1.3798 1.3798 6.4196 6.4196 6.4233 6.4233 10.2663 10.2663 10.2680 10.2680 k = 0.5000 0.1085 0.3003 ( 4194 PWs) bands (ev): -48.3600 -48.3600 -48.3600 -48.3600 -20.5352 -20.5352 -20.5342 -20.5342 -20.2713 -20.2713 -20.2678 -20.2678 -20.1432 -20.1432 -20.1408 -20.1408 -14.5504 -14.5504 -14.5504 -14.5504 -2.5373 -2.5373 -2.5369 -2.5369 0.1672 0.1672 0.1680 0.1680 1.3917 1.3917 1.3929 1.3929 6.3928 6.3928 6.3963 6.3963 10.2640 10.2640 10.2656 10.2656 k = 0.5000 0.0977 0.3003 ( 4200 PWs) bands (ev): -48.3601 -48.3601 -48.3601 -48.3601 -20.5356 -20.5356 -20.5347 -20.5347 -20.2712 -20.2712 -20.2681 -20.2681 -20.1424 -20.1424 -20.1402 -20.1402 -14.5514 -14.5514 -14.5514 -14.5514 -2.5353 -2.5353 -2.5349 -2.5349 0.1668 0.1668 0.1675 0.1675 1.4041 1.4041 1.4051 1.4051 6.3678 6.3678 6.3709 6.3709 10.2621 10.2621 10.2636 10.2636 k = 0.5000 0.0868 0.3003 ( 4194 PWs) bands (ev): -48.3601 -48.3601 -48.3601 -48.3601 -20.5360 -20.5360 -20.5352 -20.5352 -20.2711 -20.2711 -20.2683 -20.2683 -20.1416 -20.1416 -20.1396 -20.1396 -14.5523 -14.5523 -14.5523 -14.5523 -2.5334 -2.5334 -2.5331 -2.5331 0.1664 0.1664 0.1670 0.1670 1.4156 1.4156 1.4166 1.4166 6.3447 6.3447 6.3475 6.3475 10.2605 10.2605 10.2618 10.2618 k = 0.5000 0.0760 0.3003 ( 4200 PWs) bands (ev): -48.3601 -48.3601 -48.3601 -48.3601 -20.5364 -20.5364 -20.5356 -20.5356 -20.2710 -20.2710 -20.2686 -20.2686 -20.1409 -20.1409 -20.1391 -20.1391 -14.5531 -14.5531 -14.5531 -14.5531 -2.5319 -2.5319 -2.5316 -2.5316 0.1661 0.1661 0.1667 0.1667 1.4262 1.4262 1.4271 1.4271 6.3238 6.3238 6.3263 6.3263 10.2592 10.2592 10.2604 10.2604 k = 0.5000 0.0651 0.3003 ( 4202 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5367 -20.5367 -20.5360 -20.5360 -20.2709 -20.2709 -20.2688 -20.2688 -20.1402 -20.1402 -20.1388 -20.1388 -14.5538 -14.5538 -14.5538 -14.5538 -2.5305 -2.5305 -2.5303 -2.5303 0.1659 0.1659 0.1663 0.1663 1.4356 1.4356 1.4364 1.4364 6.3052 6.3052 6.3074 6.3074 10.2582 10.2582 10.2592 10.2592 k = 0.5000 0.0543 0.3003 ( 4208 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5369 -20.5369 -20.5364 -20.5364 -20.2708 -20.2708 -20.2691 -20.2691 -20.1397 -20.1397 -20.1385 -20.1385 -14.5544 -14.5544 -14.5544 -14.5544 -2.5294 -2.5294 -2.5292 -2.5292 0.1657 0.1657 0.1661 0.1661 1.4438 1.4438 1.4445 1.4445 6.2892 6.2892 6.2911 6.2911 10.2573 10.2573 10.2581 10.2581 k = 0.5000 0.0434 0.3003 ( 4202 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5371 -20.5371 -20.5367 -20.5367 -20.2707 -20.2707 -20.2693 -20.2693 -20.1392 -20.1392 -20.1382 -20.1382 -14.5549 -14.5549 -14.5549 -14.5549 -2.5285 -2.5285 -2.5283 -2.5283 0.1656 0.1656 0.1659 0.1659 1.4508 1.4508 1.4513 1.4513 6.2760 6.2760 6.2775 6.2775 10.2567 10.2567 10.2573 10.2573 k = 0.5000 0.0326 0.3003 ( 4198 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5372 -20.5372 -20.5369 -20.5369 -20.2705 -20.2705 -20.2694 -20.2694 -20.1388 -20.1388 -20.1380 -20.1380 -14.5553 -14.5553 -14.5552 -14.5552 -2.5278 -2.5278 -2.5277 -2.5277 0.1655 0.1655 0.1657 0.1657 1.4563 1.4563 1.4567 1.4567 6.2656 6.2656 6.2667 6.2667 10.2562 10.2562 10.2567 10.2567 k = 0.5000 0.0217 0.3003 ( 4206 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5373 -20.5373 -20.5371 -20.5371 -20.2704 -20.2704 -20.2697 -20.2697 -20.1384 -20.1384 -20.1379 -20.1379 -14.5555 -14.5555 -14.5555 -14.5555 -2.5273 -2.5273 -2.5272 -2.5272 0.1654 0.1654 0.1656 0.1656 1.4602 1.4602 1.4605 1.4605 6.2581 6.2581 6.2588 6.2588 10.2559 10.2559 10.2562 10.2562 k = 0.5000 0.0109 0.3003 ( 4210 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5373 -20.5373 -20.5372 -20.5372 -20.2703 -20.2703 -20.2699 -20.2699 -20.1382 -20.1382 -20.1380 -20.1380 -14.5557 -14.5557 -14.5557 -14.5557 -2.5270 -2.5270 -2.5270 -2.5270 0.1654 0.1654 0.1655 0.1655 1.4627 1.4627 1.4628 1.4628 6.2536 6.2536 6.2540 6.2540 10.2557 10.2557 10.2559 10.2559 k = 0.5000-0.0000 0.3003 ( 4208 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5373 -20.5373 -20.5373 -20.5373 -20.2701 -20.2701 -20.2701 -20.2701 -20.1380 -20.1380 -20.1380 -20.1380 -14.5558 -14.5558 -14.5558 -14.5558 -2.5269 -2.5269 -2.5269 -2.5269 0.1654 0.1654 0.1654 0.1654 1.4636 1.4636 1.4636 1.4636 6.2523 6.2523 6.2523 6.2523 10.2557 10.2557 10.2557 10.2557 k = 0.5000-0.0000 0.3003 ( 4208 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5373 -20.5373 -20.5373 -20.5373 -20.2701 -20.2701 -20.2701 -20.2701 -20.1380 -20.1380 -20.1380 -20.1380 -14.5558 -14.5558 -14.5558 -14.5558 -2.5269 -2.5269 -2.5269 -2.5269 0.1654 0.1654 0.1654 0.1654 1.4636 1.4636 1.4636 1.4636 6.2523 6.2523 6.2523 6.2523 10.2557 10.2557 10.2557 10.2557 k = 0.5000-0.0000 0.2895 ( 4212 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5373 -20.5373 -20.5373 -20.5373 -20.2701 -20.2701 -20.2701 -20.2701 -20.1381 -20.1381 -20.1381 -20.1381 -14.5558 -14.5558 -14.5558 -14.5558 -2.5265 -2.5265 -2.5265 -2.5265 0.1651 0.1651 0.1652 0.1652 1.4629 1.4629 1.4630 1.4630 6.2529 6.2529 6.2529 6.2529 10.2569 10.2569 10.2569 10.2569 k = 0.5000-0.0000 0.2788 ( 4204 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5372 -20.5372 -20.5372 -20.5372 -20.2702 -20.2702 -20.2700 -20.2700 -20.1381 -20.1381 -20.1380 -20.1380 -14.5558 -14.5558 -14.5558 -14.5558 -2.5253 -2.5253 -2.5253 -2.5253 0.1643 0.1643 0.1644 0.1644 1.4609 1.4609 1.4612 1.4612 6.2547 6.2547 6.2548 6.2548 10.2604 10.2604 10.2605 10.2605 k = 0.5000-0.0000 0.2681 ( 4202 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5371 -20.5371 -20.5371 -20.5371 -20.2702 -20.2702 -20.2701 -20.2701 -20.1381 -20.1381 -20.1380 -20.1380 -14.5559 -14.5559 -14.5559 -14.5559 -2.5234 -2.5234 -2.5234 -2.5234 0.1630 0.1630 0.1632 0.1632 1.4578 1.4578 1.4581 1.4581 6.2576 6.2576 6.2578 6.2578 10.2662 10.2662 10.2664 10.2664 k = 0.5000-0.0000 0.2574 ( 4206 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5370 -20.5370 -20.5370 -20.5370 -20.2704 -20.2704 -20.2702 -20.2702 -20.1382 -20.1382 -20.1380 -20.1380 -14.5560 -14.5560 -14.5560 -14.5560 -2.5208 -2.5208 -2.5207 -2.5207 0.1611 0.1611 0.1614 0.1614 1.4534 1.4534 1.4539 1.4539 6.2617 6.2617 6.2620 6.2620 10.2742 10.2742 10.2745 10.2745 k = 0.5000-0.0000 0.2467 ( 4204 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5369 -20.5369 -20.5368 -20.5368 -20.2705 -20.2705 -20.2703 -20.2703 -20.1382 -20.1382 -20.1380 -20.1380 -14.5561 -14.5561 -14.5561 -14.5561 -2.5174 -2.5174 -2.5174 -2.5174 0.1588 0.1588 0.1592 0.1592 1.4480 1.4480 1.4486 1.4486 6.2669 6.2669 6.2672 6.2672 10.2846 10.2846 10.2849 10.2849 k = 0.5000-0.0000 0.2359 ( 4204 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5367 -20.5367 -20.5366 -20.5366 -20.2707 -20.2707 -20.2704 -20.2704 -20.1382 -20.1382 -20.1380 -20.1380 -14.5562 -14.5562 -14.5562 -14.5562 -2.5133 -2.5133 -2.5133 -2.5133 0.1560 0.1560 0.1564 0.1564 1.4415 1.4415 1.4422 1.4422 6.2731 6.2731 6.2734 6.2734 10.2971 10.2971 10.2975 10.2975 k = 0.5000-0.0000 0.2252 ( 4194 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5365 -20.5365 -20.5364 -20.5364 -20.2708 -20.2708 -20.2705 -20.2705 -20.1382 -20.1382 -20.1380 -20.1380 -14.5564 -14.5564 -14.5564 -14.5564 -2.5086 -2.5086 -2.5086 -2.5086 0.1527 0.1527 0.1532 0.1532 1.4341 1.4341 1.4349 1.4349 6.2802 6.2802 6.2805 6.2805 10.3118 10.3118 10.3123 10.3123 k = 0.5000-0.0000 0.2145 ( 4192 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5362 -20.5362 -20.5361 -20.5361 -20.2710 -20.2710 -20.2707 -20.2707 -20.1383 -20.1383 -20.1380 -20.1380 -14.5566 -14.5566 -14.5565 -14.5565 -2.5034 -2.5034 -2.5033 -2.5033 0.1490 0.1490 0.1496 0.1496 1.4259 1.4259 1.4268 1.4268 6.2880 6.2880 6.2885 6.2885 10.3285 10.3285 10.3290 10.3290 k = 0.5000-0.0000 0.2038 ( 4194 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5359 -20.5359 -20.5358 -20.5358 -20.2713 -20.2713 -20.2709 -20.2709 -20.1383 -20.1383 -20.1380 -20.1380 -14.5568 -14.5568 -14.5567 -14.5567 -2.4976 -2.4976 -2.4976 -2.4976 0.1449 0.1449 0.1455 0.1455 1.4170 1.4170 1.4179 1.4179 6.2966 6.2966 6.2971 6.2971 10.3472 10.3472 10.3478 10.3478 k = 0.5000-0.0000 0.1930 ( 4190 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5357 -20.5357 -20.5356 -20.5356 -20.2715 -20.2715 -20.2711 -20.2711 -20.1383 -20.1383 -20.1380 -20.1380 -14.5570 -14.5570 -14.5570 -14.5570 -2.4913 -2.4913 -2.4913 -2.4913 0.1405 0.1405 0.1411 0.1411 1.4076 1.4076 1.4085 1.4085 6.3058 6.3058 6.3063 6.3063 10.3677 10.3677 10.3683 10.3683 k = 0.5000-0.0000 0.1823 ( 4196 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5354 -20.5354 -20.5353 -20.5353 -20.2718 -20.2718 -20.2713 -20.2713 -20.1384 -20.1384 -20.1381 -20.1381 -14.5572 -14.5572 -14.5572 -14.5572 -2.4847 -2.4847 -2.4847 -2.4847 0.1357 0.1357 0.1363 0.1363 1.3976 1.3976 1.3987 1.3987 6.3154 6.3154 6.3160 6.3160 10.3899 10.3899 10.3905 10.3905 k = 0.5000-0.0000 0.1716 ( 4198 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5351 -20.5351 -20.5350 -20.5350 -20.2720 -20.2720 -20.2716 -20.2716 -20.1385 -20.1385 -20.1381 -20.1381 -14.5574 -14.5574 -14.5574 -14.5574 -2.4778 -2.4778 -2.4777 -2.4777 0.1306 0.1306 0.1313 0.1313 1.3874 1.3874 1.3885 1.3885 6.3254 6.3254 6.3259 6.3259 10.4136 10.4136 10.4143 10.4143 k = 0.5000-0.0000 0.1609 ( 4194 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5348 -20.5348 -20.5346 -20.5346 -20.2723 -20.2723 -20.2718 -20.2718 -20.1385 -20.1385 -20.1382 -20.1382 -14.5577 -14.5577 -14.5576 -14.5576 -2.4706 -2.4706 -2.4705 -2.4705 0.1253 0.1253 0.1260 0.1260 1.3771 1.3771 1.3781 1.3781 6.3356 6.3356 6.3361 6.3361 10.4386 10.4386 10.4393 10.4393 k = 0.5000-0.0000 0.1501 ( 4200 PWs) bands (ev): -48.3602 -48.3602 -48.3602 -48.3602 -20.5345 -20.5345 -20.5343 -20.5343 -20.2725 -20.2725 -20.2721 -20.2721 -20.1386 -20.1386 -20.1382 -20.1382 -14.5579 -14.5579 -14.5579 -14.5579 -2.4633 -2.4633 -2.4632 -2.4632 0.1198 0.1198 0.1206 0.1206 1.3667 1.3667 1.3678 1.3678 6.3458 6.3458 6.3463 6.3463 10.4648 10.4648 10.4655 10.4655 k = 0.5000-0.0000 0.1394 ( 4204 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5342 -20.5342 -20.5340 -20.5340 -20.2728 -20.2728 -20.2723 -20.2723 -20.1387 -20.1387 -20.1383 -20.1383 -14.5581 -14.5581 -14.5581 -14.5581 -2.4559 -2.4559 -2.4558 -2.4558 0.1143 0.1143 0.1150 0.1150 1.3564 1.3564 1.3575 1.3575 6.3559 6.3559 6.3564 6.3564 10.4918 10.4918 10.4926 10.4926 k = 0.5000-0.0000 0.1287 ( 4210 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5339 -20.5339 -20.5337 -20.5337 -20.2731 -20.2731 -20.2726 -20.2726 -20.1387 -20.1387 -20.1384 -20.1384 -14.5584 -14.5584 -14.5584 -14.5584 -2.4485 -2.4485 -2.4485 -2.4485 0.1086 0.1086 0.1094 0.1094 1.3463 1.3463 1.3474 1.3474 6.3659 6.3659 6.3664 6.3664 10.5195 10.5195 10.5203 10.5203 k = 0.5000-0.0000 0.1180 ( 4212 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5336 -20.5336 -20.5335 -20.5335 -20.2733 -20.2733 -20.2728 -20.2728 -20.1387 -20.1387 -20.1384 -20.1384 -14.5586 -14.5586 -14.5586 -14.5586 -2.4413 -2.4413 -2.4413 -2.4413 0.1031 0.1031 0.1038 0.1038 1.3366 1.3366 1.3377 1.3377 6.3755 6.3755 6.3760 6.3760 10.5474 10.5474 10.5482 10.5482 k = 0.5000-0.0000 0.1072 ( 4210 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5333 -20.5333 -20.5332 -20.5332 -20.2735 -20.2735 -20.2731 -20.2731 -20.1388 -20.1388 -20.1384 -20.1384 -14.5588 -14.5588 -14.5588 -14.5588 -2.4344 -2.4344 -2.4343 -2.4343 0.0976 0.0976 0.0983 0.0983 1.3274 1.3274 1.3284 1.3284 6.3848 6.3848 6.3852 6.3852 10.5753 10.5753 10.5760 10.5760 k = 0.5000-0.0000 0.0965 ( 4210 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5330 -20.5330 -20.5329 -20.5329 -20.2737 -20.2737 -20.2733 -20.2733 -20.1388 -20.1388 -20.1385 -20.1385 -14.5590 -14.5590 -14.5590 -14.5590 -2.4277 -2.4277 -2.4277 -2.4277 0.0924 0.0924 0.0930 0.0930 1.3188 1.3188 1.3197 1.3197 6.3934 6.3934 6.3939 6.3939 10.6027 10.6027 10.6034 10.6034 k = 0.5000-0.0000 0.0858 ( 4212 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5327 -20.5327 -20.5326 -20.5326 -20.2739 -20.2739 -20.2735 -20.2735 -20.1389 -20.1389 -20.1386 -20.1386 -14.5592 -14.5592 -14.5592 -14.5592 -2.4215 -2.4215 -2.4214 -2.4214 0.0874 0.0874 0.0880 0.0880 1.3108 1.3108 1.3117 1.3117 6.4015 6.4015 6.4019 6.4019 10.6291 10.6291 10.6298 10.6298 k = 0.5000-0.0000 0.0751 ( 4214 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5325 -20.5325 -20.5324 -20.5324 -20.2741 -20.2741 -20.2737 -20.2737 -20.1389 -20.1389 -20.1386 -20.1386 -14.5594 -14.5594 -14.5594 -14.5594 -2.4157 -2.4157 -2.4157 -2.4157 0.0829 0.0829 0.0834 0.0834 1.3036 1.3036 1.3044 1.3044 6.4088 6.4088 6.4092 6.4092 10.6542 10.6542 10.6549 10.6549 k = 0.5000-0.0000 0.0643 ( 4210 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5322 -20.5322 -20.5322 -20.5322 -20.2742 -20.2742 -20.2739 -20.2739 -20.1389 -20.1389 -20.1386 -20.1386 -14.5596 -14.5596 -14.5596 -14.5596 -2.4106 -2.4106 -2.4105 -2.4105 0.0787 0.0787 0.0792 0.0792 1.2972 1.2972 1.2979 1.2979 6.4154 6.4154 6.4157 6.4157 10.6775 10.6775 10.6781 10.6781 k = 0.5000-0.0000 0.0536 ( 4212 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5321 -20.5321 -20.5320 -20.5320 -20.2744 -20.2744 -20.2741 -20.2741 -20.1389 -20.1389 -20.1387 -20.1387 -14.5597 -14.5597 -14.5597 -14.5597 -2.4060 -2.4060 -2.4060 -2.4060 0.0751 0.0751 0.0754 0.0754 1.2917 1.2917 1.2923 1.2923 6.4210 6.4210 6.4213 6.4213 10.6983 10.6983 10.6988 10.6988 k = 0.5000-0.0000 0.0429 ( 4208 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5319 -20.5319 -20.5318 -20.5318 -20.2745 -20.2745 -20.2742 -20.2742 -20.1389 -20.1389 -20.1387 -20.1387 -14.5598 -14.5598 -14.5598 -14.5598 -2.4023 -2.4023 -2.4022 -2.4022 0.0720 0.0720 0.0723 0.0723 1.2871 1.2871 1.2876 1.2876 6.4257 6.4257 6.4259 6.4259 10.7162 10.7162 10.7167 10.7167 k = 0.5000-0.0000 0.0322 ( 4212 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5317 -20.5317 -20.5317 -20.5317 -20.2745 -20.2745 -20.2744 -20.2744 -20.1389 -20.1389 -20.1388 -20.1388 -14.5599 -14.5599 -14.5599 -14.5599 -2.3993 -2.3993 -2.3993 -2.3993 0.0696 0.0696 0.0698 0.0698 1.2836 1.2836 1.2839 1.2839 6.4294 6.4294 6.4296 6.4296 10.7308 10.7308 10.7311 10.7311 k = 0.5000-0.0000 0.0214 ( 4210 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5316 -20.5316 -20.5316 -20.5316 -20.2746 -20.2746 -20.2745 -20.2745 -20.1389 -20.1389 -20.1388 -20.1388 -14.5600 -14.5600 -14.5600 -14.5600 -2.3971 -2.3971 -2.3971 -2.3971 0.0678 0.0678 0.0680 0.0680 1.2810 1.2810 1.2813 1.2813 6.4321 6.4321 6.4322 6.4322 10.7416 10.7416 10.7418 10.7418 k = 0.5000-0.0000 0.0107 ( 4214 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5316 -20.5316 -20.5315 -20.5315 -20.2746 -20.2746 -20.2745 -20.2745 -20.1389 -20.1389 -20.1389 -20.1389 -14.5600 -14.5600 -14.5600 -14.5600 -2.3958 -2.3958 -2.3958 -2.3958 0.0667 0.0667 0.0668 0.0668 1.2795 1.2795 1.2796 1.2796 6.4338 6.4338 6.4338 6.4338 10.7482 10.7482 10.7483 10.7483 k = 0.5000-0.0000-0.0000 ( 4208 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5315 -20.5315 -20.5315 -20.5315 -20.2746 -20.2746 -20.2746 -20.2746 -20.1389 -20.1389 -20.1389 -20.1389 -14.5600 -14.5600 -14.5600 -14.5600 -2.3953 -2.3953 -2.3953 -2.3953 0.0664 0.0664 0.0664 0.0664 1.2790 1.2790 1.2790 1.2790 6.4343 6.4343 6.4343 6.4343 10.7504 10.7504 10.7504 10.7504 k = 0.0000 0.0000 0.3003 ( 4204 PWs) bands (ev): -48.3855 -48.3855 -48.3400 -48.3400 -20.5413 -20.5413 -20.3817 -20.3817 -20.3381 -20.3381 -20.2059 -20.2059 -20.1462 -20.1462 -20.1370 -20.1370 -14.7594 -14.7594 -14.7144 -14.7144 -2.7671 -2.7671 -2.4500 -2.4500 1.0657 1.0657 1.2074 1.2074 1.3347 1.3347 1.5034 1.5034 4.8314 4.8314 6.5463 6.5463 11.2076 11.2076 12.2394 12.2394 k = 0.0109-0.0000 0.3003 ( 4202 PWs) bands (ev): -48.3855 -48.3855 -48.3400 -48.3400 -20.5413 -20.5413 -20.3821 -20.3821 -20.3378 -20.3378 -20.2059 -20.2059 -20.1463 -20.1463 -20.1370 -20.1370 -14.7592 -14.7592 -14.7142 -14.7142 -2.7669 -2.7669 -2.4500 -2.4500 1.0642 1.0642 1.2068 1.2068 1.3349 1.3349 1.5025 1.5025 4.8322 4.8322 6.5479 6.5479 11.2022 11.2022 12.2410 12.2410 k = 0.0217-0.0000 0.3003 ( 4194 PWs) bands (ev): -48.3854 -48.3854 -48.3400 -48.3400 -20.5412 -20.5412 -20.3833 -20.3833 -20.3370 -20.3370 -20.2059 -20.2059 -20.1464 -20.1464 -20.1368 -20.1368 -14.7585 -14.7585 -14.7137 -14.7137 -2.7662 -2.7662 -2.4499 -2.4499 1.0600 1.0600 1.2049 1.2049 1.3355 1.3355 1.5000 1.5000 4.8348 4.8348 6.5527 6.5527 11.1862 11.1862 12.2457 12.2457 k = 0.0326-0.0000 0.3003 ( 4192 PWs) bands (ev): -48.3853 -48.3853 -48.3400 -48.3400 -20.5412 -20.5412 -20.3852 -20.3852 -20.3357 -20.3357 -20.2061 -20.2061 -20.1466 -20.1466 -20.1367 -20.1367 -14.7574 -14.7574 -14.7127 -14.7127 -2.7651 -2.7651 -2.4499 -2.4499 1.0529 1.0529 1.2016 1.2016 1.3364 1.3364 1.4959 1.4959 4.8390 4.8390 6.5606 6.5606 11.1598 11.1598 12.2536 12.2536 k = 0.0435-0.0000 0.3003 ( 4190 PWs) bands (ev): -48.3852 -48.3852 -48.3401 -48.3401 -20.5411 -20.5411 -20.3877 -20.3877 -20.3340 -20.3340 -20.2064 -20.2064 -20.1469 -20.1469 -20.1365 -20.1365 -14.7558 -14.7558 -14.7114 -14.7114 -2.7635 -2.7635 -2.4499 -2.4499 1.0431 1.0431 1.1967 1.1967 1.3377 1.3377 1.4905 1.4905 4.8449 4.8449 6.5715 6.5715 11.1235 11.1235 12.2645 12.2645 k = 0.0543-0.0000 0.3003 ( 4194 PWs) bands (ev): -48.3851 -48.3851 -48.3402 -48.3402 -20.5411 -20.5411 -20.3907 -20.3907 -20.3321 -20.3321 -20.2067 -20.2067 -20.1473 -20.1473 -20.1362 -20.1362 -14.7538 -14.7538 -14.7097 -14.7097 -2.7615 -2.7615 -2.4499 -2.4499 1.0306 1.0306 1.1902 1.1902 1.3393 1.3393 1.4839 1.4839 4.8524 4.8524 6.5854 6.5854 11.0780 11.0780 12.2783 12.2783 k = 0.0652-0.0000 0.3003 ( 4192 PWs) bands (ev): -48.3849 -48.3849 -48.3403 -48.3403 -20.5410 -20.5410 -20.3940 -20.3940 -20.3301 -20.3301 -20.2071 -20.2071 -20.1478 -20.1478 -20.1359 -20.1359 -14.7513 -14.7513 -14.7077 -14.7077 -2.7590 -2.7590 -2.4499 -2.4499 1.0157 1.0157 1.1819 1.1819 1.3412 1.3412 1.4765 1.4765 4.8615 4.8615 6.6021 6.6021 11.0241 11.0241 12.2946 12.2946 k = 0.0761-0.0000 0.3003 ( 4196 PWs) bands (ev): -48.3847 -48.3847 -48.3405 -48.3405 -20.5409 -20.5409 -20.3977 -20.3977 -20.3279 -20.3279 -20.2077 -20.2077 -20.1482 -20.1482 -20.1356 -20.1356 -14.7484 -14.7484 -14.7053 -14.7053 -2.7562 -2.7562 -2.4499 -2.4499 0.9984 0.9984 1.1714 1.1714 1.3433 1.3433 1.4686 1.4686 4.8721 4.8721 6.6215 6.6215 10.9627 10.9627 12.3133 12.3133 k = 0.0870-0.0000 0.3003 ( 4194 PWs) bands (ev): -48.3844 -48.3844 -48.3406 -48.3406 -20.5408 -20.5408 -20.4017 -20.4017 -20.3258 -20.3258 -20.2083 -20.2083 -20.1486 -20.1486 -20.1353 -20.1353 -14.7451 -14.7451 -14.7025 -14.7025 -2.7529 -2.7529 -2.4499 -2.4499 0.9788 0.9788 1.1588 1.1588 1.3458 1.3458 1.4606 1.4606 4.8843 4.8843 6.6434 6.6434 10.8945 10.8945 12.3339 12.3339 k = 0.0978-0.0000 0.3003 ( 4196 PWs) bands (ev): -48.3842 -48.3842 -48.3408 -48.3408 -20.5407 -20.5407 -20.4058 -20.4058 -20.3237 -20.3237 -20.2090 -20.2090 -20.1490 -20.1490 -20.1350 -20.1350 -14.7415 -14.7415 -14.6995 -14.6995 -2.7492 -2.7492 -2.4500 -2.4500 0.9572 0.9572 1.1436 1.1436 1.3484 1.3484 1.4527 1.4527 4.8980 4.8980 6.6677 6.6677 10.8206 10.8206 12.3561 12.3561 k = 0.1087-0.0000 0.3003 ( 4194 PWs) bands (ev): -48.3839 -48.3839 -48.3410 -48.3410 -20.5406 -20.5406 -20.4100 -20.4100 -20.3216 -20.3216 -20.2098 -20.2098 -20.1494 -20.1494 -20.1347 -20.1347 -14.7374 -14.7374 -14.6961 -14.6961 -2.7451 -2.7451 -2.4501 -2.4501 0.9337 0.9337 1.1259 1.1259 1.3513 1.3513 1.4453 1.4453 4.9130 4.9130 6.6940 6.6940 10.7419 10.7419 12.3791 12.3791 k = 0.1196-0.0000 0.3003 ( 4198 PWs) bands (ev): -48.3835 -48.3835 -48.3412 -48.3412 -20.5405 -20.5405 -20.4144 -20.4144 -20.3195 -20.3195 -20.2107 -20.2107 -20.1497 -20.1497 -20.1344 -20.1344 -14.7330 -14.7330 -14.6924 -14.6924 -2.7407 -2.7407 -2.4502 -2.4502 0.9084 0.9084 1.1056 1.1056 1.3544 1.3544 1.4386 1.4386 4.9295 4.9295 6.7221 6.7221 10.6593 10.6593 12.4024 12.4024 k = 0.1304-0.0000 0.3003 ( 4202 PWs) bands (ev): -48.3832 -48.3832 -48.3414 -48.3414 -20.5405 -20.5405 -20.4189 -20.4189 -20.3176 -20.3176 -20.2118 -20.2118 -20.1501 -20.1501 -20.1341 -20.1341 -14.7283 -14.7283 -14.6885 -14.6885 -2.7360 -2.7360 -2.4504 -2.4504 0.8815 0.8815 1.0827 1.0827 1.3576 1.3576 1.4328 1.4328 4.9473 4.9473 6.7518 6.7518 10.5737 10.5737 12.4250 12.4250 k = 0.1413-0.0000 0.3003 ( 4198 PWs) bands (ev): -48.3828 -48.3828 -48.3417 -48.3417 -20.5404 -20.5404 -20.4234 -20.4234 -20.3157 -20.3157 -20.2128 -20.2128 -20.1503 -20.1503 -20.1339 -20.1339 -14.7232 -14.7232 -14.6843 -14.6843 -2.7309 -2.7309 -2.4506 -2.4506 0.8533 0.8533 1.0574 1.0574 1.3610 1.3610 1.4279 1.4279 4.9663 4.9663 6.7827 6.7827 10.4859 10.4859 12.4457 12.4457 k = 0.1522-0.0000 0.3003 ( 4202 PWs) bands (ev): -48.3824 -48.3824 -48.3420 -48.3420 -20.5404 -20.5404 -20.4280 -20.4280 -20.3139 -20.3139 -20.2141 -20.2141 -20.1505 -20.1505 -20.1336 -20.1336 -14.7179 -14.7179 -14.6798 -14.6798 -2.7255 -2.7255 -2.4509 -2.4509 0.8239 0.8239 1.0298 1.0298 1.3646 1.3646 1.4239 1.4239 4.9867 4.9867 6.8145 6.8145 10.3968 10.3968 12.4632 12.4632 k = 0.1630-0.0000 0.3003 ( 4204 PWs) bands (ev): -48.3820 -48.3820 -48.3423 -48.3423 -20.5404 -20.5404 -20.4327 -20.4327 -20.3121 -20.3121 -20.2154 -20.2154 -20.1506 -20.1506 -20.1334 -20.1334 -14.7123 -14.7123 -14.6751 -14.6751 -2.7199 -2.7199 -2.4512 -2.4512 0.7935 0.7935 1.0001 1.0001 1.3683 1.3683 1.4209 1.4209 5.0082 5.0082 6.8470 6.8470 10.3073 10.3073 12.4759 12.4759 k = 0.1739-0.0000 0.3003 ( 4198 PWs) bands (ev): -48.3815 -48.3815 -48.3426 -48.3426 -20.5403 -20.5403 -20.4373 -20.4373 -20.3105 -20.3105 -20.2168 -20.2168 -20.1506 -20.1506 -20.1332 -20.1332 -14.7064 -14.7064 -14.6702 -14.6702 -2.7140 -2.7140 -2.4517 -2.4517 0.7623 0.7623 0.9687 0.9687 1.3722 1.3722 1.4187 1.4187 5.0309 5.0309 6.8796 6.8796 10.2180 10.2180 12.4821 12.4821 k = 0.1848-0.0000 0.3003 ( 4198 PWs) bands (ev): -48.3810 -48.3810 -48.3429 -48.3429 -20.5403 -20.5403 -20.4419 -20.4419 -20.3089 -20.3089 -20.2183 -20.2183 -20.1506 -20.1506 -20.1330 -20.1330 -14.7003 -14.7003 -14.6652 -14.6652 -2.7078 -2.7078 -2.4522 -2.4522 0.7305 0.7305 0.9358 0.9358 1.3762 1.3762 1.4173 1.4173 5.0548 5.0548 6.9120 6.9120 10.1299 10.1299 12.4801 12.4801 k = 0.1957-0.0000 0.3003 ( 4194 PWs) bands (ev): -48.3805 -48.3805 -48.3433 -48.3433 -20.5404 -20.5404 -20.4466 -20.4466 -20.3074 -20.3074 -20.2199 -20.2199 -20.1505 -20.1505 -20.1328 -20.1328 -14.6941 -14.6941 -14.6600 -14.6600 -2.7015 -2.7015 -2.4528 -2.4528 0.6982 0.6982 0.9016 0.9016 1.3803 1.3803 1.4165 1.4165 5.0797 5.0797 6.9436 6.9436 10.0436 10.0436 12.4685 12.4685 k = 0.2065-0.0000 0.3003 ( 4196 PWs) bands (ev): -48.3799 -48.3799 -48.3437 -48.3437 -20.5404 -20.5404 -20.4512 -20.4512 -20.3059 -20.3059 -20.2215 -20.2215 -20.1504 -20.1504 -20.1326 -20.1326 -14.6876 -14.6876 -14.6546 -14.6546 -2.6950 -2.6950 -2.4536 -2.4536 0.6656 0.6656 0.8664 0.8664 1.3844 1.3844 1.4163 1.4163 5.1058 5.1058 6.9741 6.9741 9.9600 9.9600 12.4465 12.4465 k = 0.2174-0.0000 0.3003 ( 4196 PWs) bands (ev): -48.3794 -48.3794 -48.3441 -48.3441 -20.5405 -20.5405 -20.4558 -20.4558 -20.3046 -20.3046 -20.2232 -20.2232 -20.1502 -20.1502 -20.1325 -20.1325 -14.6811 -14.6811 -14.6492 -14.6492 -2.6883 -2.6883 -2.4544 -2.4544 0.6329 0.6329 0.8305 0.8305 1.3886 1.3886 1.4167 1.4167 5.1330 5.1330 7.0028 7.0028 9.8799 9.8799 12.4138 12.4138 k = 0.2283-0.0000 0.3003 ( 4200 PWs) bands (ev): -48.3788 -48.3788 -48.3445 -48.3445 -20.5407 -20.5407 -20.4603 -20.4603 -20.3033 -20.3033 -20.2250 -20.2250 -20.1500 -20.1500 -20.1324 -20.1324 -14.6744 -14.6744 -14.6437 -14.6437 -2.6815 -2.6815 -2.4554 -2.4554 0.6003 0.6003 0.7942 0.7942 1.3929 1.3929 1.4175 1.4175 5.1613 5.1613 7.0291 7.0291 9.8040 9.8040 12.3711 12.3711 k = 0.2391-0.0000 0.3003 ( 4206 PWs) bands (ev): -48.3782 -48.3782 -48.3450 -48.3450 -20.5409 -20.5409 -20.4648 -20.4648 -20.3020 -20.3020 -20.2268 -20.2268 -20.1497 -20.1497 -20.1324 -20.1324 -14.6677 -14.6677 -14.6381 -14.6381 -2.6746 -2.6746 -2.4565 -2.4565 0.5679 0.5679 0.7575 0.7575 1.3971 1.3971 1.4187 1.4187 5.1906 5.1906 7.0524 7.0524 9.7332 9.7332 12.3192 12.3192 k = 0.2500-0.0000 0.3003 ( 4202 PWs) bands (ev): -48.3776 -48.3776 -48.3454 -48.3454 -20.5410 -20.5410 -20.4692 -20.4692 -20.3008 -20.3008 -20.2286 -20.2286 -20.1494 -20.1494 -20.1323 -20.1323 -14.6609 -14.6609 -14.6326 -14.6326 -2.6676 -2.6676 -2.4578 -2.4578 0.5359 0.5359 0.7208 0.7208 1.4015 1.4015 1.4203 1.4203 5.2211 5.2211 7.0722 7.0722 9.6683 9.6683 12.2593 12.2593 k = 0.2609-0.0000 0.3003 ( 4206 PWs) bands (ev): -48.3769 -48.3769 -48.3459 -48.3459 -20.5413 -20.5413 -20.4735 -20.4735 -20.2996 -20.2996 -20.2305 -20.2305 -20.1491 -20.1491 -20.1323 -20.1323 -14.6541 -14.6541 -14.6270 -14.6270 -2.6606 -2.6606 -2.4592 -2.4592 0.5045 0.5045 0.6842 0.6842 1.4058 1.4058 1.4221 1.4221 5.2526 5.2526 7.0877 7.0877 9.6101 9.6101 12.1927 12.1927 k = 0.2717-0.0000 0.3003 ( 4206 PWs) bands (ev): -48.3763 -48.3763 -48.3464 -48.3464 -20.5415 -20.5415 -20.4777 -20.4777 -20.2984 -20.2984 -20.2323 -20.2323 -20.1487 -20.1487 -20.1322 -20.1322 -14.6474 -14.6474 -14.6214 -14.6214 -2.6536 -2.6536 -2.4607 -2.4607 0.4738 0.4738 0.6480 0.6480 1.4100 1.4100 1.4241 1.4241 5.2853 5.2853 7.0983 7.0983 9.5594 9.5594 12.1205 12.1205 k = 0.2826-0.0000 0.3003 ( 4212 PWs) bands (ev): -48.3756 -48.3756 -48.3469 -48.3469 -20.5418 -20.5418 -20.4819 -20.4819 -20.2973 -20.2973 -20.2342 -20.2342 -20.1483 -20.1483 -20.1323 -20.1323 -14.6406 -14.6406 -14.6160 -14.6160 -2.6465 -2.6465 -2.4624 -2.4624 0.4439 0.4439 0.6122 0.6122 1.4143 1.4143 1.4263 1.4263 5.3190 5.3190 7.1035 7.1035 9.5168 9.5168 12.0435 12.0435 k = 0.2935-0.0000 0.3003 ( 4210 PWs) bands (ev): -48.3749 -48.3749 -48.3474 -48.3474 -20.5420 -20.5420 -20.4859 -20.4859 -20.2962 -20.2962 -20.2361 -20.2361 -20.1479 -20.1479 -20.1323 -20.1323 -14.6340 -14.6340 -14.6106 -14.6106 -2.6395 -2.6395 -2.4642 -2.4642 0.4150 0.4150 0.5770 0.5770 1.4184 1.4184 1.4287 1.4287 5.3539 5.3539 7.1027 7.1027 9.4828 9.4828 11.9628 11.9628 k = 0.3043-0.0000 0.3003 ( 4208 PWs) bands (ev): -48.3742 -48.3742 -48.3480 -48.3480 -20.5423 -20.5423 -20.4898 -20.4898 -20.2950 -20.2950 -20.2380 -20.2380 -20.1474 -20.1474 -20.1324 -20.1324 -14.6275 -14.6275 -14.6053 -14.6053 -2.6325 -2.6325 -2.4662 -2.4662 0.3872 0.3872 0.5427 0.5427 1.4225 1.4225 1.4312 1.4312 5.3900 5.3900 7.0958 7.0958 9.4579 9.4579 11.8789 11.8789 k = 0.3152-0.0000 0.3003 ( 4208 PWs) bands (ev): -48.3735 -48.3735 -48.3485 -48.3485 -20.5425 -20.5425 -20.4937 -20.4937 -20.2938 -20.2938 -20.2398 -20.2398 -20.1469 -20.1469 -20.1325 -20.1325 -14.6211 -14.6211 -14.6001 -14.6001 -2.6256 -2.6256 -2.4684 -2.4684 0.3606 0.3606 0.5092 0.5092 1.4265 1.4265 1.4337 1.4337 5.4273 5.4273 7.0824 7.0824 9.4424 9.4424 11.7925 11.7925 k = 0.3261-0.0000 0.3003 ( 4208 PWs) bands (ev): -48.3727 -48.3727 -48.3491 -48.3491 -20.5428 -20.5428 -20.4973 -20.4973 -20.2927 -20.2927 -20.2417 -20.2417 -20.1464 -20.1464 -20.1327 -20.1327 -14.6148 -14.6148 -14.5951 -14.5951 -2.6187 -2.6187 -2.4707 -2.4707 0.3353 0.3353 0.4768 0.4768 1.4304 1.4304 1.4363 1.4363 5.4657 5.4657 7.0627 7.0627 9.4363 9.4363 11.7040 11.7040 k = 0.3370-0.0000 0.3003 ( 4208 PWs) bands (ev): -48.3720 -48.3720 -48.3497 -48.3497 -20.5430 -20.5430 -20.5009 -20.5009 -20.2915 -20.2915 -20.2436 -20.2436 -20.1459 -20.1459 -20.1328 -20.1328 -14.6088 -14.6088 -14.5904 -14.5904 -2.6119 -2.6119 -2.4731 -2.4731 0.3114 0.3114 0.4455 0.4455 1.4341 1.4341 1.4389 1.4389 5.5054 5.5054 7.0367 7.0367 9.4394 9.4394 11.6140 11.6140 k = 0.3478-0.0000 0.3003 ( 4202 PWs) bands (ev): -48.3712 -48.3712 -48.3503 -48.3503 -20.5432 -20.5432 -20.5043 -20.5043 -20.2903 -20.2903 -20.2454 -20.2454 -20.1454 -20.1454 -20.1330 -20.1330 -14.6030 -14.6030 -14.5858 -14.5858 -2.6053 -2.6053 -2.4757 -2.4757 0.2890 0.2890 0.4155 0.4155 1.4377 1.4377 1.4415 1.4415 5.5463 5.5463 7.0049 7.0049 9.4515 9.4515 11.5228 11.5228 k = 0.3587-0.0000 0.3003 ( 4198 PWs) bands (ev): -48.3705 -48.3705 -48.3509 -48.3509 -20.5433 -20.5433 -20.5076 -20.5076 -20.2891 -20.2891 -20.2472 -20.2472 -20.1448 -20.1448 -20.1332 -20.1332 -14.5974 -14.5974 -14.5815 -14.5815 -2.5987 -2.5987 -2.4785 -2.4785 0.2682 0.2682 0.3868 0.3868 1.4411 1.4411 1.4441 1.4441 5.5885 5.5885 6.9677 6.9677 9.4720 9.4720 11.4307 11.4307 k = 0.3696-0.0000 0.3003 ( 4200 PWs) bands (ev): -48.3697 -48.3697 -48.3516 -48.3516 -20.5434 -20.5434 -20.5108 -20.5108 -20.2878 -20.2878 -20.2491 -20.2491 -20.1443 -20.1443 -20.1334 -20.1334 -14.5921 -14.5921 -14.5774 -14.5774 -2.5923 -2.5923 -2.4814 -2.4814 0.2490 0.2490 0.3595 0.3595 1.4443 1.4443 1.4466 1.4466 5.6319 5.6319 6.9258 6.9258 9.5005 9.5005 11.3380 11.3380 k = 0.3804-0.0000 0.3003 ( 4200 PWs) bands (ev): -48.3689 -48.3689 -48.3522 -48.3522 -20.5435 -20.5435 -20.5138 -20.5138 -20.2865 -20.2865 -20.2509 -20.2509 -20.1438 -20.1438 -20.1337 -20.1337 -14.5870 -14.5870 -14.5736 -14.5736 -2.5860 -2.5860 -2.4844 -2.4844 0.2316 0.2316 0.3337 0.3337 1.4473 1.4473 1.4490 1.4490 5.6767 5.6767 6.8796 6.8796 9.5363 9.5363 11.2449 11.2449 k = 0.3913-0.0000 0.3003 ( 4198 PWs) bands (ev): -48.3681 -48.3681 -48.3529 -48.3529 -20.5434 -20.5434 -20.5167 -20.5167 -20.2852 -20.2852 -20.2527 -20.2527 -20.1433 -20.1433 -20.1340 -20.1340 -14.5823 -14.5823 -14.5701 -14.5701 -2.5799 -2.5799 -2.4876 -2.4876 0.2160 0.2160 0.3095 0.3095 1.4501 1.4501 1.4512 1.4512 5.7228 5.7228 6.8299 6.8299 9.5789 9.5789 11.1518 11.1518 k = 0.4022-0.0000 0.3003 ( 4202 PWs) bands (ev): -48.3674 -48.3674 -48.3536 -48.3536 -20.5433 -20.5433 -20.5194 -20.5194 -20.2838 -20.2838 -20.2545 -20.2545 -20.1427 -20.1427 -20.1343 -20.1343 -14.5779 -14.5779 -14.5670 -14.5670 -2.5739 -2.5739 -2.4910 -2.4910 0.2022 0.2022 0.2870 0.2870 1.4526 1.4526 1.4534 1.4534 5.7702 5.7702 6.7773 6.7773 9.6276 9.6276 11.0587 11.0587 k = 0.4130-0.0000 0.3003 ( 4202 PWs) bands (ev): -48.3666 -48.3666 -48.3543 -48.3543 -20.5432 -20.5432 -20.5220 -20.5220 -20.2824 -20.2824 -20.2563 -20.2563 -20.1422 -20.1422 -20.1347 -20.1347 -14.5739 -14.5739 -14.5642 -14.5642 -2.5681 -2.5681 -2.4944 -2.4944 0.1902 0.1902 0.2661 0.2661 1.4549 1.4549 1.4554 1.4554 5.8189 5.8189 6.7224 6.7224 9.6817 9.6817 10.9659 10.9659 k = 0.4239-0.0000 0.3003 ( 4204 PWs) bands (ev): -48.3658 -48.3658 -48.3550 -48.3550 -20.5429 -20.5429 -20.5245 -20.5245 -20.2810 -20.2810 -20.2580 -20.2580 -20.1417 -20.1417 -20.1350 -20.1350 -14.5702 -14.5702 -14.5617 -14.5617 -2.5624 -2.5624 -2.4980 -2.4980 0.1802 0.1802 0.2470 0.2470 1.4569 1.4569 1.4572 1.4572 5.8689 5.8689 6.6656 6.6656 9.7408 9.7408 10.8736 10.8736 k = 0.4348-0.0000 0.3003 ( 4210 PWs) bands (ev): -48.3650 -48.3650 -48.3557 -48.3557 -20.5425 -20.5425 -20.5268 -20.5268 -20.2796 -20.2796 -20.2598 -20.2598 -20.1411 -20.1411 -20.1354 -20.1354 -14.5670 -14.5670 -14.5597 -14.5597 -2.5569 -2.5569 -2.5018 -2.5018 0.1721 0.1721 0.2297 0.2297 1.4586 1.4586 1.4589 1.4589 5.9202 5.9202 6.6075 6.6075 9.8044 9.8044 10.7819 10.7819 k = 0.4457-0.0000 0.3003 ( 4218 PWs) bands (ev): -48.3642 -48.3642 -48.3565 -48.3565 -20.5420 -20.5420 -20.5290 -20.5290 -20.2781 -20.2781 -20.2616 -20.2616 -20.1406 -20.1406 -20.1358 -20.1358 -14.5641 -14.5641 -14.5580 -14.5580 -2.5516 -2.5516 -2.5057 -2.5057 0.1660 0.1660 0.2142 0.2142 1.4600 1.4600 1.4603 1.4603 5.9727 5.9727 6.5486 6.5486 9.8719 9.8719 10.6910 10.6910 k = 0.4565-0.0000 0.3003 ( 4212 PWs) bands (ev): -48.3634 -48.3634 -48.3572 -48.3572 -20.5413 -20.5413 -20.5309 -20.5309 -20.2765 -20.2765 -20.2633 -20.2633 -20.1401 -20.1401 -20.1363 -20.1363 -14.5616 -14.5616 -14.5567 -14.5567 -2.5463 -2.5463 -2.5096 -2.5096 0.1619 0.1619 0.2006 0.2006 1.4612 1.4612 1.4615 1.4615 6.0265 6.0265 6.4892 6.4892 9.9429 9.9429 10.6012 10.6012 k = 0.4674-0.0000 0.3003 ( 4212 PWs) bands (ev): -48.3626 -48.3626 -48.3580 -48.3580 -20.5405 -20.5405 -20.5328 -20.5328 -20.2750 -20.2750 -20.2650 -20.2650 -20.1395 -20.1395 -20.1367 -20.1367 -14.5595 -14.5595 -14.5559 -14.5559 -2.5413 -2.5413 -2.5138 -2.5138 0.1598 0.1598 0.1889 0.1889 1.4622 1.4622 1.4625 1.4625 6.0814 6.0814 6.4295 6.4295 10.0172 10.0172 10.5126 10.5126 k = 0.4783-0.0000 0.3003 ( 4212 PWs) bands (ev): -48.3618 -48.3618 -48.3587 -48.3587 -20.5396 -20.5396 -20.5344 -20.5344 -20.2734 -20.2734 -20.2667 -20.2667 -20.1391 -20.1391 -20.1371 -20.1371 -14.5578 -14.5578 -14.5554 -14.5554 -2.5363 -2.5363 -2.5180 -2.5180 0.1597 0.1597 0.1791 0.1791 1.4629 1.4629 1.4631 1.4631 6.1374 6.1374 6.3700 6.3700 10.0942 10.0942 10.4253 10.4253 k = 0.4891-0.0000 0.3003 ( 4210 PWs) bands (ev): -48.3610 -48.3610 -48.3595 -48.3595 -20.5385 -20.5385 -20.5359 -20.5359 -20.2717 -20.2717 -20.2684 -20.2684 -20.1386 -20.1386 -20.1376 -20.1376 -14.5566 -14.5566 -14.5554 -14.5554 -2.5315 -2.5315 -2.5224 -2.5224 0.1615 0.1615 0.1713 0.1713 1.4634 1.4634 1.4635 1.4635 6.1944 6.1944 6.3109 6.3109 10.1739 10.1739 10.3396 10.3396 k = 0.5000-0.0000 0.3003 ( 4208 PWs) bands (ev): -48.3603 -48.3603 -48.3603 -48.3603 -20.5373 -20.5373 -20.5373 -20.5373 -20.2701 -20.2701 -20.2701 -20.2701 -20.1380 -20.1380 -20.1380 -20.1380 -14.5558 -14.5558 -14.5558 -14.5558 -2.5269 -2.5269 -2.5269 -2.5269 0.1654 0.1654 0.1654 0.1654 1.4636 1.4636 1.4636 1.4636 6.2523 6.2523 6.2523 6.2523 10.2557 10.2557 10.2557 10.2557 Writing output data file NaHO.save init_run : 0.08s CPU 0.22s WALL ( 1 calls) electrons : 75.20s CPU 76.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 75.19s CPU 76.83s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 347 calls) cegterg : 69.42s CPU 70.56s WALL ( 347 calls) Called by sum_band: Called by *egterg: h_psi : 40.14s CPU 41.05s WALL ( 5740 calls) s_psi : 0.80s CPU 0.84s WALL ( 5740 calls) g_psi : 0.14s CPU 0.16s WALL ( 5046 calls) cdiaghg : 24.82s CPU 25.20s WALL ( 5393 calls) cegterg:over : 2.93s CPU 3.00s WALL ( 5046 calls) cegterg:upda : 2.37s CPU 2.41s WALL ( 5046 calls) cegterg:last : 1.66s CPU 1.66s WALL ( 1041 calls) cdiaghg:chol : 1.40s CPU 1.35s WALL ( 5393 calls) cdiaghg:inve : 0.67s CPU 0.74s WALL ( 5393 calls) cdiaghg:para : 1.45s CPU 1.42s WALL ( 10786 calls) Called by h_psi: h_psi:vloc : 37.45s CPU 38.29s WALL ( 5740 calls) h_psi:vnl : 2.54s CPU 2.63s WALL ( 5740 calls) add_vuspsi : 1.00s CPU 1.03s WALL ( 5740 calls) General routines calbec : 1.54s CPU 1.58s WALL ( 5740 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 35.35s CPU 36.21s WALL ( 522344 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.19s CPU 0.18s WALL ( 694 calls) Parallel routines fft_scatter : 14.12s CPU 14.56s WALL ( 522367 calls) PWSCF : 1m28.24s CPU 1m42.80s WALL This run was terminated on: 19:56:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=