Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:39:49 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: ./KP.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 47 13 2816 1254 193 Max 81 48 14 2819 1288 195 Sum 2887 1707 483 101411 45843 6987 bravais-lattice index = 14 lattice parameter (alat) = 11.9028 a.u. unit-cell volume = 1294.8131 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.902788 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.306130 celldm(5)= -0.306130 celldm(6)= -0.387740 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.387740 0.921769 0.000000 ) a(3) = ( -0.306130 -0.460884 0.832989 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.420648 0.600248 ) b(2) = ( 0.000000 1.084871 0.600248 ) b(3) = ( 0.000000 0.000000 1.200497 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 3 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.1938700 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4608844 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.3061300 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4608844 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 269 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 2) = ( 0.0000000 0.0000000 0.0200083), wk = 0.0037175 k( 3) = ( 0.0000000 0.0000000 0.0400165), wk = 0.0037175 k( 4) = ( 0.0000000 0.0000000 0.0600248), wk = 0.0037175 k( 5) = ( 0.0000000 0.0000000 0.0800331), wk = 0.0037175 k( 6) = ( 0.0000000 0.0000000 0.1000414), wk = 0.0037175 k( 7) = ( 0.0000000 0.0000000 0.1200497), wk = 0.0037175 k( 8) = ( 0.0000000 0.0000000 0.1400579), wk = 0.0037175 k( 9) = ( 0.0000000 0.0000000 0.1600662), wk = 0.0037175 k( 10) = ( 0.0000000 0.0000000 0.1800745), wk = 0.0037175 k( 11) = ( 0.0000000 0.0000000 0.2000828), wk = 0.0037175 k( 12) = ( 0.0000000 0.0000000 0.2200910), wk = 0.0037175 k( 13) = ( 0.0000000 0.0000000 0.2400993), wk = 0.0037175 k( 14) = ( 0.0000000 0.0000000 0.2601076), wk = 0.0037175 k( 15) = ( 0.0000000 0.0000000 0.2801159), wk = 0.0037175 k( 16) = ( 0.0000000 0.0000000 0.3001242), wk = 0.0037175 k( 17) = ( 0.0000000 0.0000000 0.3201324), wk = 0.0037175 k( 18) = ( 0.0000000 0.0000000 0.3401407), wk = 0.0037175 k( 19) = ( 0.0000000 0.0000000 0.3601490), wk = 0.0037175 k( 20) = ( 0.0000000 0.0000000 0.3801573), wk = 0.0037175 k( 21) = ( 0.0000000 0.0000000 0.4001655), wk = 0.0037175 k( 22) = ( 0.0000000 0.0000000 0.4201738), wk = 0.0037175 k( 23) = ( 0.0000000 0.0000000 0.4401821), wk = 0.0037175 k( 24) = ( 0.0000000 0.0000000 0.4601904), wk = 0.0037175 k( 25) = ( 0.0000000 0.0000000 0.4801986), wk = 0.0037175 k( 26) = ( 0.0000000 0.0000000 0.5002069), wk = 0.0037175 k( 27) = ( 0.0000000 0.0000000 0.5202152), wk = 0.0037175 k( 28) = ( 0.0000000 0.0000000 0.5402235), wk = 0.0037175 k( 29) = ( 0.0000000 0.0000000 0.5602318), wk = 0.0037175 k( 30) = ( 0.0000000 0.0000000 0.5802400), wk = 0.0037175 k( 31) = ( 0.0000000 0.0000000 0.6002483), wk = 0.0037175 k( 32) = ( 0.0000000 0.0000000 0.6002483), wk = 0.0037175 k( 33) = ( -0.0166667 0.0110704 0.6002483), wk = 0.0037175 k( 34) = ( -0.0333333 0.0221408 0.6002483), wk = 0.0037175 k( 35) = ( -0.0500000 0.0332111 0.6002483), wk = 0.0037175 k( 36) = ( -0.0666667 0.0442815 0.6002483), wk = 0.0037175 k( 37) = ( -0.0833333 0.0553519 0.6002483), wk = 0.0037175 k( 38) = ( -0.1000000 0.0664223 0.6002483), wk = 0.0037175 k( 39) = ( -0.1166667 0.0774927 0.6002483), wk = 0.0037175 k( 40) = ( -0.1333333 0.0885631 0.6002483), wk = 0.0037175 k( 41) = ( -0.1500000 0.0996334 0.6002483), wk = 0.0037175 k( 42) = ( -0.1666667 0.1107038 0.6002483), wk = 0.0037175 k( 43) = ( -0.1833333 0.1217742 0.6002483), wk = 0.0037175 k( 44) = ( -0.2000000 0.1328446 0.6002483), wk = 0.0037175 k( 45) = ( -0.2166667 0.1439150 0.6002483), wk = 0.0037175 k( 46) = ( -0.2333333 0.1549854 0.6002483), wk = 0.0037175 k( 47) = ( -0.2500000 0.1660557 0.6002483), wk = 0.0037175 k( 48) = ( -0.2666667 0.1771261 0.6002483), wk = 0.0037175 k( 49) = ( -0.2833333 0.1881965 0.6002483), wk = 0.0037175 k( 50) = ( -0.3000000 0.1992669 0.6002483), wk = 0.0037175 k( 51) = ( -0.3166667 0.2103373 0.6002483), wk = 0.0037175 k( 52) = ( -0.3333333 0.2214076 0.6002483), wk = 0.0037175 k( 53) = ( -0.3500000 0.2324780 0.6002483), wk = 0.0037175 k( 54) = ( -0.3666667 0.2435484 0.6002483), wk = 0.0037175 k( 55) = ( -0.3833333 0.2546188 0.6002483), wk = 0.0037175 k( 56) = ( -0.4000000 0.2656892 0.6002483), wk = 0.0037175 k( 57) = ( -0.4166667 0.2767596 0.6002483), wk = 0.0037175 k( 58) = ( -0.4333333 0.2878299 0.6002483), wk = 0.0037175 k( 59) = ( -0.4500000 0.2989003 0.6002483), wk = 0.0037175 k( 60) = ( -0.4666667 0.3099707 0.6002483), wk = 0.0037175 k( 61) = ( -0.4833333 0.3210411 0.6002483), wk = 0.0037175 k( 62) = ( -0.5000000 0.3321115 0.6002483), wk = 0.0037175 k( 63) = ( -0.5000000 0.3321115 0.6002483), wk = 0.0037175 k( 64) = ( -0.4883721 0.3243879 0.5862890), wk = 0.0037175 k( 65) = ( -0.4767442 0.3166644 0.5723298), wk = 0.0037175 k( 66) = ( -0.4651163 0.3089409 0.5583705), wk = 0.0037175 k( 67) = ( -0.4534884 0.3012174 0.5444113), wk = 0.0037175 k( 68) = ( -0.4418605 0.2934939 0.5304520), wk = 0.0037175 k( 69) = ( -0.4302326 0.2857703 0.5164927), wk = 0.0037175 k( 70) = ( -0.4186047 0.2780468 0.5025335), wk = 0.0037175 k( 71) = ( -0.4069767 0.2703233 0.4885742), wk = 0.0037175 k( 72) = ( -0.3953488 0.2625998 0.4746149), wk = 0.0037175 k( 73) = ( -0.3837209 0.2548762 0.4606557), wk = 0.0037175 k( 74) = ( -0.3720930 0.2471527 0.4466964), wk = 0.0037175 k( 75) = ( -0.3604651 0.2394292 0.4327372), wk = 0.0037175 k( 76) = ( -0.3488372 0.2317057 0.4187779), wk = 0.0037175 k( 77) = ( -0.3372093 0.2239822 0.4048186), wk = 0.0037175 k( 78) = ( -0.3255814 0.2162586 0.3908594), wk = 0.0037175 k( 79) = ( -0.3139535 0.2085351 0.3769001), wk = 0.0037175 k( 80) = ( -0.3023256 0.2008116 0.3629408), wk = 0.0037175 k( 81) = ( -0.2906977 0.1930881 0.3489816), wk = 0.0037175 k( 82) = ( -0.2790698 0.1853645 0.3350223), wk = 0.0037175 k( 83) = ( -0.2674419 0.1776410 0.3210630), wk = 0.0037175 k( 84) = ( -0.2558140 0.1699175 0.3071038), wk = 0.0037175 k( 85) = ( -0.2441860 0.1621940 0.2931445), wk = 0.0037175 k( 86) = ( -0.2325581 0.1544705 0.2791853), wk = 0.0037175 k( 87) = ( -0.2209302 0.1467469 0.2652260), wk = 0.0037175 k( 88) = ( -0.2093023 0.1390234 0.2512667), wk = 0.0037175 k( 89) = ( -0.1976744 0.1312999 0.2373075), wk = 0.0037175 k( 90) = ( -0.1860465 0.1235764 0.2233482), wk = 0.0037175 k( 91) = ( -0.1744186 0.1158528 0.2093889), wk = 0.0037175 k( 92) = ( -0.1627907 0.1081293 0.1954297), wk = 0.0037175 k( 93) = ( -0.1511628 0.1004058 0.1814704), wk = 0.0037175 k( 94) = ( -0.1395349 0.0926823 0.1675112), wk = 0.0037175 k( 95) = ( -0.1279070 0.0849588 0.1535519), wk = 0.0037175 k( 96) = ( -0.1162791 0.0772352 0.1395926), wk = 0.0037175 k( 97) = ( -0.1046512 0.0695117 0.1256334), wk = 0.0037175 k( 98) = ( -0.0930233 0.0617882 0.1116741), wk = 0.0037175 k( 99) = ( -0.0813954 0.0540647 0.0977148), wk = 0.0037175 k( 100) = ( -0.0697674 0.0463411 0.0837556), wk = 0.0037175 k( 101) = ( -0.0581395 0.0386176 0.0697963), wk = 0.0037175 k( 102) = ( -0.0465116 0.0308941 0.0558371), wk = 0.0037175 k( 103) = ( -0.0348837 0.0231706 0.0418778), wk = 0.0037175 k( 104) = ( -0.0232558 0.0154470 0.0279185), wk = 0.0037175 k( 105) = ( -0.0116279 0.0077235 0.0139593), wk = 0.0037175 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 107) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 108) = ( 0.0109441 0.0164765 -0.0000000), wk = 0.0037175 k( 109) = ( 0.0218882 0.0329531 -0.0000000), wk = 0.0037175 k( 110) = ( 0.0328323 0.0494296 -0.0000000), wk = 0.0037175 k( 111) = ( 0.0437764 0.0659062 -0.0000000), wk = 0.0037175 k( 112) = ( 0.0547205 0.0823827 -0.0000000), wk = 0.0037175 k( 113) = ( 0.0656646 0.0988592 -0.0000000), wk = 0.0037175 k( 114) = ( 0.0766087 0.1153358 -0.0000000), wk = 0.0037175 k( 115) = ( 0.0875528 0.1318123 -0.0000000), wk = 0.0037175 k( 116) = ( 0.0984968 0.1482888 -0.0000000), wk = 0.0037175 k( 117) = ( 0.1094409 0.1647654 -0.0000000), wk = 0.0037175 k( 118) = ( 0.1203850 0.1812419 -0.0000000), wk = 0.0037175 k( 119) = ( 0.1313291 0.1977184 -0.0000000), wk = 0.0037175 k( 120) = ( 0.1422732 0.2141950 -0.0000000), wk = 0.0037175 k( 121) = ( 0.1532173 0.2306715 -0.0000000), wk = 0.0037175 k( 122) = ( 0.1641614 0.2471481 -0.0000000), wk = 0.0037175 k( 123) = ( 0.1751055 0.2636246 -0.0000000), wk = 0.0037175 k( 124) = ( 0.1860496 0.2801011 -0.0000000), wk = 0.0037175 k( 125) = ( 0.1969937 0.2965777 -0.0000000), wk = 0.0037175 k( 126) = ( 0.2079378 0.3130542 -0.0000000), wk = 0.0037175 k( 127) = ( 0.2188819 0.3295308 -0.0000000), wk = 0.0037175 k( 128) = ( 0.2298260 0.3460073 -0.0000000), wk = 0.0037175 k( 129) = ( 0.2407701 0.3624838 -0.0000000), wk = 0.0037175 k( 130) = ( 0.2517142 0.3789604 -0.0000000), wk = 0.0037175 k( 131) = ( 0.2626583 0.3954369 -0.0000000), wk = 0.0037175 k( 132) = ( 0.2736024 0.4119134 -0.0000000), wk = 0.0037175 k( 133) = ( 0.2845465 0.4283900 -0.0000000), wk = 0.0037175 k( 134) = ( 0.2954906 0.4448665 -0.0000000), wk = 0.0037175 k( 135) = ( 0.3064346 0.4613430 -0.0000000), wk = 0.0037175 k( 136) = ( 0.3173787 0.4778196 -0.0000000), wk = 0.0037175 k( 137) = ( 0.3283228 0.4942961 -0.0000000), wk = 0.0037175 k( 138) = ( 0.3392669 0.5107727 -0.0000000), wk = 0.0037175 k( 139) = ( 0.3502110 0.5272492 -0.0000000), wk = 0.0037175 k( 140) = ( 0.3611551 0.5437258 -0.0000000), wk = 0.0037175 k( 141) = ( 0.3720992 0.5602023 -0.0000000), wk = 0.0037175 k( 142) = ( 0.3830433 0.5766788 -0.0000000), wk = 0.0037175 k( 143) = ( 0.3939874 0.5931554 -0.0000000), wk = 0.0037175 k( 144) = ( 0.4049315 0.6096319 -0.0000000), wk = 0.0037175 k( 145) = ( 0.4158756 0.6261084 -0.0000000), wk = 0.0037175 k( 146) = ( 0.4268197 0.6425850 -0.0000000), wk = 0.0037175 k( 147) = ( 0.4377638 0.6590615 -0.0000000), wk = 0.0037175 k( 148) = ( 0.4487079 0.6755380 -0.0000000), wk = 0.0037175 k( 149) = ( 0.4596520 0.6920146 -0.0000000), wk = 0.0037175 k( 150) = ( 0.4705961 0.7084911 -0.0000000), wk = 0.0037175 k( 151) = ( 0.4705961 0.7084911 -0.0000000), wk = 0.0037175 k( 152) = ( 0.4644684 0.6992658 0.0166736), wk = 0.0037175 k( 153) = ( 0.4583407 0.6900405 0.0333471), wk = 0.0037175 k( 154) = ( 0.4522131 0.6808152 0.0500207), wk = 0.0037175 k( 155) = ( 0.4460854 0.6715899 0.0666943), wk = 0.0037175 k( 156) = ( 0.4399577 0.6623645 0.0833678), wk = 0.0037175 k( 157) = ( 0.4338301 0.6531392 0.1000414), wk = 0.0037175 k( 158) = ( 0.4277024 0.6439139 0.1167149), wk = 0.0037175 k( 159) = ( 0.4215747 0.6346886 0.1333885), wk = 0.0037175 k( 160) = ( 0.4154470 0.6254633 0.1500621), wk = 0.0037175 k( 161) = ( 0.4093194 0.6162379 0.1667356), wk = 0.0037175 k( 162) = ( 0.4031917 0.6070126 0.1834092), wk = 0.0037175 k( 163) = ( 0.3970640 0.5977873 0.2000828), wk = 0.0037175 k( 164) = ( 0.3909364 0.5885620 0.2167563), wk = 0.0037175 k( 165) = ( 0.3848087 0.5793367 0.2334299), wk = 0.0037175 k( 166) = ( 0.3786810 0.5701113 0.2501035), wk = 0.0037175 k( 167) = ( 0.3725534 0.5608860 0.2667770), wk = 0.0037175 k( 168) = ( 0.3664257 0.5516607 0.2834506), wk = 0.0037175 k( 169) = ( 0.3602980 0.5424354 0.3001242), wk = 0.0037175 k( 170) = ( 0.3541704 0.5332101 0.3167977), wk = 0.0037175 k( 171) = ( 0.3480427 0.5239847 0.3334713), wk = 0.0037175 k( 172) = ( 0.3419150 0.5147594 0.3501449), wk = 0.0037175 k( 173) = ( 0.3357874 0.5055341 0.3668184), wk = 0.0037175 k( 174) = ( 0.3296597 0.4963088 0.3834920), wk = 0.0037175 k( 175) = ( 0.3235320 0.4870835 0.4001655), wk = 0.0037175 k( 176) = ( 0.3174044 0.4778582 0.4168391), wk = 0.0037175 k( 177) = ( 0.3112767 0.4686328 0.4335127), wk = 0.0037175 k( 178) = ( 0.3051490 0.4594075 0.4501862), wk = 0.0037175 k( 179) = ( 0.2990214 0.4501822 0.4668598), wk = 0.0037175 k( 180) = ( 0.2928937 0.4409569 0.4835334), wk = 0.0037175 k( 181) = ( 0.2867660 0.4317316 0.5002069), wk = 0.0037175 k( 182) = ( 0.2806383 0.4225062 0.5168805), wk = 0.0037175 k( 183) = ( 0.2745107 0.4132809 0.5335540), wk = 0.0037175 k( 184) = ( 0.2683830 0.4040556 0.5502276), wk = 0.0037175 k( 185) = ( 0.2622553 0.3948303 0.5669012), wk = 0.0037175 k( 186) = ( 0.2561277 0.3856050 0.5835747), wk = 0.0037175 k( 187) = ( 0.2500000 0.3763796 0.6002483), wk = 0.0037175 k( 188) = ( 0.2500000 0.3763796 0.6002483), wk = 0.0037175 k( 189) = ( 0.2386364 0.3839276 0.5866063), wk = 0.0037175 k( 190) = ( 0.2272727 0.3914756 0.5729643), wk = 0.0037175 k( 191) = ( 0.2159091 0.3990236 0.5593223), wk = 0.0037175 k( 192) = ( 0.2045454 0.4065716 0.5456803), wk = 0.0037175 k( 193) = ( 0.1931818 0.4141196 0.5320383), wk = 0.0037175 k( 194) = ( 0.1818182 0.4216676 0.5183963), wk = 0.0037175 k( 195) = ( 0.1704546 0.4292156 0.5047543), wk = 0.0037175 k( 196) = ( 0.1590909 0.4367636 0.4911123), wk = 0.0037175 k( 197) = ( 0.1477273 0.4443115 0.4774702), wk = 0.0037175 k( 198) = ( 0.1363636 0.4518595 0.4638282), wk = 0.0037175 k( 199) = ( 0.1250000 0.4594075 0.4501862), wk = 0.0037175 k( 200) = ( 0.1136364 0.4669555 0.4365442), wk = 0.0037175 k( 201) = ( 0.1022727 0.4745035 0.4229022), wk = 0.0037175 k( 202) = ( 0.0909091 0.4820515 0.4092602), wk = 0.0037175 k( 203) = ( 0.0795455 0.4895995 0.3956182), wk = 0.0037175 k( 204) = ( 0.0681818 0.4971475 0.3819762), wk = 0.0037175 k( 205) = ( 0.0568182 0.5046954 0.3683342), wk = 0.0037175 k( 206) = ( 0.0454546 0.5122434 0.3546922), wk = 0.0037175 k( 207) = ( 0.0340909 0.5197914 0.3410502), wk = 0.0037175 k( 208) = ( 0.0227273 0.5273394 0.3274082), wk = 0.0037175 k( 209) = ( 0.0113636 0.5348874 0.3137662), wk = 0.0037175 k( 210) = ( 0.0000000 0.5424354 0.3001242), wk = 0.0037175 k( 211) = ( 0.0000000 0.5424354 0.3001242), wk = 0.0037175 k( 212) = ( -0.0156865 0.5369002 0.3101283), wk = 0.0037175 k( 213) = ( -0.0313731 0.5313650 0.3201324), wk = 0.0037175 k( 214) = ( -0.0470596 0.5258298 0.3301366), wk = 0.0037175 k( 215) = ( -0.0627461 0.5202946 0.3401407), wk = 0.0037175 k( 216) = ( -0.0784327 0.5147594 0.3501449), wk = 0.0037175 k( 217) = ( -0.0941192 0.5092242 0.3601490), wk = 0.0037175 k( 218) = ( -0.1098057 0.5036890 0.3701531), wk = 0.0037175 k( 219) = ( -0.1254923 0.4981539 0.3801573), wk = 0.0037175 k( 220) = ( -0.1411788 0.4926187 0.3901614), wk = 0.0037175 k( 221) = ( -0.1568653 0.4870835 0.4001655), wk = 0.0037175 k( 222) = ( -0.1725519 0.4815483 0.4101697), wk = 0.0037175 k( 223) = ( -0.1882384 0.4760131 0.4201738), wk = 0.0037175 k( 224) = ( -0.2039250 0.4704779 0.4301780), wk = 0.0037175 k( 225) = ( -0.2196115 0.4649427 0.4401821), wk = 0.0037175 k( 226) = ( -0.2352980 0.4594075 0.4501862), wk = 0.0037175 k( 227) = ( -0.2509846 0.4538723 0.4601904), wk = 0.0037175 k( 228) = ( -0.2666711 0.4483371 0.4701945), wk = 0.0037175 k( 229) = ( -0.2823576 0.4428019 0.4801986), wk = 0.0037175 k( 230) = ( -0.2980442 0.4372667 0.4902028), wk = 0.0037175 k( 231) = ( -0.3137307 0.4317316 0.5002069), wk = 0.0037175 k( 232) = ( -0.3294172 0.4261964 0.5102111), wk = 0.0037175 k( 233) = ( -0.3451038 0.4206612 0.5202152), wk = 0.0037175 k( 234) = ( -0.3607903 0.4151260 0.5302193), wk = 0.0037175 k( 235) = ( -0.3764768 0.4095908 0.5402235), wk = 0.0037175 k( 236) = ( -0.3921634 0.4040556 0.5502276), wk = 0.0037175 k( 237) = ( -0.4078499 0.3985204 0.5602318), wk = 0.0037175 k( 238) = ( -0.4235365 0.3929852 0.5702359), wk = 0.0037175 k( 239) = ( -0.4392230 0.3874500 0.5802400), wk = 0.0037175 k( 240) = ( -0.4549095 0.3819148 0.5902442), wk = 0.0037175 k( 241) = ( -0.4705961 0.3763797 0.6002483), wk = 0.0037175 k( 242) = ( -0.4705961 0.3763797 0.6002483), wk = 0.0037175 k( 243) = ( -0.4803974 0.3616236 0.6002483), wk = 0.0037175 k( 244) = ( -0.4901987 0.3468675 0.6002483), wk = 0.0037175 k( 245) = ( -0.5000000 0.3321115 0.6002483), wk = 0.0037175 k( 246) = ( 0.0000000 0.0000000 0.6002483), wk = 0.0037175 k( 247) = ( 0.0108696 0.0163643 0.6002483), wk = 0.0037175 k( 248) = ( 0.0217391 0.0327287 0.6002483), wk = 0.0037175 k( 249) = ( 0.0326087 0.0490930 0.6002483), wk = 0.0037175 k( 250) = ( 0.0434783 0.0654573 0.6002483), wk = 0.0037175 k( 251) = ( 0.0543478 0.0818217 0.6002483), wk = 0.0037175 k( 252) = ( 0.0652174 0.0981860 0.6002483), wk = 0.0037175 k( 253) = ( 0.0760870 0.1145503 0.6002483), wk = 0.0037175 k( 254) = ( 0.0869565 0.1309147 0.6002483), wk = 0.0037175 k( 255) = ( 0.0978261 0.1472790 0.6002483), wk = 0.0037175 k( 256) = ( 0.1086957 0.1636433 0.6002483), wk = 0.0037175 k( 257) = ( 0.1195652 0.1800077 0.6002483), wk = 0.0037175 k( 258) = ( 0.1304348 0.1963720 0.6002483), wk = 0.0037175 k( 259) = ( 0.1413043 0.2127363 0.6002483), wk = 0.0037175 k( 260) = ( 0.1521739 0.2291007 0.6002483), wk = 0.0037175 k( 261) = ( 0.1630435 0.2454650 0.6002483), wk = 0.0037175 k( 262) = ( 0.1739130 0.2618293 0.6002483), wk = 0.0037175 k( 263) = ( 0.1847826 0.2781937 0.6002483), wk = 0.0037175 k( 264) = ( 0.1956522 0.2945580 0.6002483), wk = 0.0037175 k( 265) = ( 0.2065217 0.3109223 0.6002483), wk = 0.0037175 k( 266) = ( 0.2173913 0.3272866 0.6002483), wk = 0.0037175 k( 267) = ( 0.2282609 0.3436510 0.6002483), wk = 0.0037175 k( 268) = ( 0.2391304 0.3600153 0.6002483), wk = 0.0037175 k( 269) = ( 0.2500000 0.3763796 0.6002483), wk = 0.0037175 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 2) = ( 0.0000000 0.0000000 0.0166667), wk = 0.0037175 k( 3) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0037175 k( 4) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0037175 k( 5) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0037175 k( 6) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0037175 k( 7) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0037175 k( 8) = ( 0.0000000 0.0000000 0.1166667), wk = 0.0037175 k( 9) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0037175 k( 10) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0037175 k( 11) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0037175 k( 12) = ( 0.0000000 0.0000000 0.1833333), wk = 0.0037175 k( 13) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0037175 k( 14) = ( 0.0000000 0.0000000 0.2166667), wk = 0.0037175 k( 15) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0037175 k( 16) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0037175 k( 17) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0037175 k( 18) = ( 0.0000000 0.0000000 0.2833333), wk = 0.0037175 k( 19) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0037175 k( 20) = ( 0.0000000 0.0000000 0.3166667), wk = 0.0037175 k( 21) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0037175 k( 22) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0037175 k( 23) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0037175 k( 24) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0037175 k( 25) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0037175 k( 26) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0037175 k( 27) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0037175 k( 28) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0037175 k( 29) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0037175 k( 30) = ( 0.0000000 0.0000000 0.4833333), wk = 0.0037175 k( 31) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0037175 k( 32) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0037175 k( 33) = ( -0.0166667 0.0166667 0.5000000), wk = 0.0037175 k( 34) = ( -0.0333333 0.0333333 0.5000000), wk = 0.0037175 k( 35) = ( -0.0500000 0.0500000 0.5000000), wk = 0.0037175 k( 36) = ( -0.0666667 0.0666667 0.5000000), wk = 0.0037175 k( 37) = ( -0.0833333 0.0833333 0.5000000), wk = 0.0037175 k( 38) = ( -0.1000000 0.1000000 0.5000000), wk = 0.0037175 k( 39) = ( -0.1166667 0.1166667 0.5000000), wk = 0.0037175 k( 40) = ( -0.1333333 0.1333333 0.5000000), wk = 0.0037175 k( 41) = ( -0.1500000 0.1500000 0.5000000), wk = 0.0037175 k( 42) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0037175 k( 43) = ( -0.1833333 0.1833333 0.5000000), wk = 0.0037175 k( 44) = ( -0.2000000 0.2000000 0.5000000), wk = 0.0037175 k( 45) = ( -0.2166667 0.2166667 0.5000000), wk = 0.0037175 k( 46) = ( -0.2333333 0.2333333 0.5000000), wk = 0.0037175 k( 47) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0037175 k( 48) = ( -0.2666667 0.2666667 0.5000000), wk = 0.0037175 k( 49) = ( -0.2833333 0.2833333 0.5000000), wk = 0.0037175 k( 50) = ( -0.3000000 0.3000000 0.5000000), wk = 0.0037175 k( 51) = ( -0.3166667 0.3166667 0.5000000), wk = 0.0037175 k( 52) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0037175 k( 53) = ( -0.3500000 0.3500000 0.5000000), wk = 0.0037175 k( 54) = ( -0.3666667 0.3666667 0.5000000), wk = 0.0037175 k( 55) = ( -0.3833333 0.3833333 0.5000000), wk = 0.0037175 k( 56) = ( -0.4000000 0.4000000 0.5000000), wk = 0.0037175 k( 57) = ( -0.4166667 0.4166667 0.5000000), wk = 0.0037175 k( 58) = ( -0.4333333 0.4333333 0.5000000), wk = 0.0037175 k( 59) = ( -0.4500000 0.4500000 0.5000000), wk = 0.0037175 k( 60) = ( -0.4666667 0.4666667 0.5000000), wk = 0.0037175 k( 61) = ( -0.4833333 0.4833333 0.5000000), wk = 0.0037175 k( 62) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 63) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 64) = ( -0.4883721 0.4883721 0.4883721), wk = 0.0037175 k( 65) = ( -0.4767442 0.4767442 0.4767442), wk = 0.0037175 k( 66) = ( -0.4651163 0.4651163 0.4651163), wk = 0.0037175 k( 67) = ( -0.4534884 0.4534884 0.4534884), wk = 0.0037175 k( 68) = ( -0.4418605 0.4418605 0.4418605), wk = 0.0037175 k( 69) = ( -0.4302326 0.4302326 0.4302326), wk = 0.0037175 k( 70) = ( -0.4186047 0.4186047 0.4186047), wk = 0.0037175 k( 71) = ( -0.4069767 0.4069767 0.4069767), wk = 0.0037175 k( 72) = ( -0.3953488 0.3953488 0.3953488), wk = 0.0037175 k( 73) = ( -0.3837209 0.3837209 0.3837209), wk = 0.0037175 k( 74) = ( -0.3720930 0.3720930 0.3720930), wk = 0.0037175 k( 75) = ( -0.3604651 0.3604651 0.3604651), wk = 0.0037175 k( 76) = ( -0.3488372 0.3488372 0.3488372), wk = 0.0037175 k( 77) = ( -0.3372093 0.3372093 0.3372093), wk = 0.0037175 k( 78) = ( -0.3255814 0.3255814 0.3255814), wk = 0.0037175 k( 79) = ( -0.3139535 0.3139535 0.3139535), wk = 0.0037175 k( 80) = ( -0.3023256 0.3023256 0.3023256), wk = 0.0037175 k( 81) = ( -0.2906977 0.2906977 0.2906977), wk = 0.0037175 k( 82) = ( -0.2790698 0.2790698 0.2790698), wk = 0.0037175 k( 83) = ( -0.2674419 0.2674419 0.2674419), wk = 0.0037175 k( 84) = ( -0.2558140 0.2558139 0.2558140), wk = 0.0037175 k( 85) = ( -0.2441860 0.2441860 0.2441860), wk = 0.0037175 k( 86) = ( -0.2325581 0.2325581 0.2325581), wk = 0.0037175 k( 87) = ( -0.2209302 0.2209302 0.2209302), wk = 0.0037175 k( 88) = ( -0.2093023 0.2093023 0.2093023), wk = 0.0037175 k( 89) = ( -0.1976744 0.1976744 0.1976744), wk = 0.0037175 k( 90) = ( -0.1860465 0.1860465 0.1860465), wk = 0.0037175 k( 91) = ( -0.1744186 0.1744186 0.1744186), wk = 0.0037175 k( 92) = ( -0.1627907 0.1627907 0.1627907), wk = 0.0037175 k( 93) = ( -0.1511628 0.1511628 0.1511628), wk = 0.0037175 k( 94) = ( -0.1395349 0.1395349 0.1395349), wk = 0.0037175 k( 95) = ( -0.1279070 0.1279070 0.1279070), wk = 0.0037175 k( 96) = ( -0.1162791 0.1162791 0.1162791), wk = 0.0037175 k( 97) = ( -0.1046512 0.1046512 0.1046512), wk = 0.0037175 k( 98) = ( -0.0930233 0.0930233 0.0930233), wk = 0.0037175 k( 99) = ( -0.0813954 0.0813954 0.0813954), wk = 0.0037175 k( 100) = ( -0.0697674 0.0697674 0.0697674), wk = 0.0037175 k( 101) = ( -0.0581395 0.0581395 0.0581395), wk = 0.0037175 k( 102) = ( -0.0465116 0.0465116 0.0465116), wk = 0.0037175 k( 103) = ( -0.0348837 0.0348837 0.0348837), wk = 0.0037175 k( 104) = ( -0.0232558 0.0232558 0.0232558), wk = 0.0037175 k( 105) = ( -0.0116279 0.0116279 0.0116279), wk = 0.0037175 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 107) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 108) = ( 0.0109441 0.0109441 -0.0109441), wk = 0.0037175 k( 109) = ( 0.0218882 0.0218882 -0.0218882), wk = 0.0037175 k( 110) = ( 0.0328323 0.0328323 -0.0328323), wk = 0.0037175 k( 111) = ( 0.0437764 0.0437764 -0.0437764), wk = 0.0037175 k( 112) = ( 0.0547205 0.0547205 -0.0547205), wk = 0.0037175 k( 113) = ( 0.0656646 0.0656646 -0.0656646), wk = 0.0037175 k( 114) = ( 0.0766087 0.0766087 -0.0766087), wk = 0.0037175 k( 115) = ( 0.0875528 0.0875528 -0.0875528), wk = 0.0037175 k( 116) = ( 0.0984968 0.0984968 -0.0984968), wk = 0.0037175 k( 117) = ( 0.1094409 0.1094409 -0.1094409), wk = 0.0037175 k( 118) = ( 0.1203850 0.1203850 -0.1203850), wk = 0.0037175 k( 119) = ( 0.1313291 0.1313291 -0.1313291), wk = 0.0037175 k( 120) = ( 0.1422732 0.1422732 -0.1422732), wk = 0.0037175 k( 121) = ( 0.1532173 0.1532173 -0.1532173), wk = 0.0037175 k( 122) = ( 0.1641614 0.1641614 -0.1641614), wk = 0.0037175 k( 123) = ( 0.1751055 0.1751055 -0.1751055), wk = 0.0037175 k( 124) = ( 0.1860496 0.1860496 -0.1860496), wk = 0.0037175 k( 125) = ( 0.1969937 0.1969937 -0.1969937), wk = 0.0037175 k( 126) = ( 0.2079378 0.2079378 -0.2079378), wk = 0.0037175 k( 127) = ( 0.2188819 0.2188819 -0.2188819), wk = 0.0037175 k( 128) = ( 0.2298260 0.2298260 -0.2298260), wk = 0.0037175 k( 129) = ( 0.2407701 0.2407701 -0.2407701), wk = 0.0037175 k( 130) = ( 0.2517142 0.2517142 -0.2517142), wk = 0.0037175 k( 131) = ( 0.2626583 0.2626583 -0.2626583), wk = 0.0037175 k( 132) = ( 0.2736024 0.2736024 -0.2736024), wk = 0.0037175 k( 133) = ( 0.2845465 0.2845465 -0.2845465), wk = 0.0037175 k( 134) = ( 0.2954906 0.2954906 -0.2954906), wk = 0.0037175 k( 135) = ( 0.3064346 0.3064346 -0.3064346), wk = 0.0037175 k( 136) = ( 0.3173787 0.3173787 -0.3173787), wk = 0.0037175 k( 137) = ( 0.3283228 0.3283228 -0.3283228), wk = 0.0037175 k( 138) = ( 0.3392669 0.3392669 -0.3392669), wk = 0.0037175 k( 139) = ( 0.3502110 0.3502110 -0.3502110), wk = 0.0037175 k( 140) = ( 0.3611551 0.3611551 -0.3611551), wk = 0.0037175 k( 141) = ( 0.3720992 0.3720992 -0.3720992), wk = 0.0037175 k( 142) = ( 0.3830433 0.3830433 -0.3830433), wk = 0.0037175 k( 143) = ( 0.3939874 0.3939874 -0.3939874), wk = 0.0037175 k( 144) = ( 0.4049315 0.4049315 -0.4049315), wk = 0.0037175 k( 145) = ( 0.4158756 0.4158756 -0.4158756), wk = 0.0037175 k( 146) = ( 0.4268197 0.4268197 -0.4268197), wk = 0.0037175 k( 147) = ( 0.4377638 0.4377638 -0.4377638), wk = 0.0037175 k( 148) = ( 0.4487079 0.4487079 -0.4487079), wk = 0.0037175 k( 149) = ( 0.4596520 0.4596520 -0.4596520), wk = 0.0037175 k( 150) = ( 0.4705961 0.4705961 -0.4705961), wk = 0.0037175 k( 151) = ( 0.4705961 0.4705961 -0.4705961), wk = 0.0037175 k( 152) = ( 0.4644684 0.4644684 -0.4505795), wk = 0.0037175 k( 153) = ( 0.4583407 0.4583407 -0.4305629), wk = 0.0037175 k( 154) = ( 0.4522131 0.4522131 -0.4105464), wk = 0.0037175 k( 155) = ( 0.4460854 0.4460854 -0.3905298), wk = 0.0037175 k( 156) = ( 0.4399577 0.4399577 -0.3705133), wk = 0.0037175 k( 157) = ( 0.4338301 0.4338300 -0.3504967), wk = 0.0037175 k( 158) = ( 0.4277024 0.4277024 -0.3304802), wk = 0.0037175 k( 159) = ( 0.4215747 0.4215747 -0.3104636), wk = 0.0037175 k( 160) = ( 0.4154470 0.4154470 -0.2904471), wk = 0.0037175 k( 161) = ( 0.4093194 0.4093194 -0.2704305), wk = 0.0037175 k( 162) = ( 0.4031917 0.4031917 -0.2504139), wk = 0.0037175 k( 163) = ( 0.3970640 0.3970640 -0.2303974), wk = 0.0037175 k( 164) = ( 0.3909364 0.3909364 -0.2103808), wk = 0.0037175 k( 165) = ( 0.3848087 0.3848087 -0.1903643), wk = 0.0037175 k( 166) = ( 0.3786810 0.3786810 -0.1703477), wk = 0.0037175 k( 167) = ( 0.3725534 0.3725534 -0.1503311), wk = 0.0037175 k( 168) = ( 0.3664257 0.3664257 -0.1303146), wk = 0.0037175 k( 169) = ( 0.3602980 0.3602980 -0.1102980), wk = 0.0037175 k( 170) = ( 0.3541704 0.3541704 -0.0902815), wk = 0.0037175 k( 171) = ( 0.3480427 0.3480427 -0.0702649), wk = 0.0037175 k( 172) = ( 0.3419150 0.3419150 -0.0502484), wk = 0.0037175 k( 173) = ( 0.3357874 0.3357874 -0.0302318), wk = 0.0037175 k( 174) = ( 0.3296597 0.3296597 -0.0102152), wk = 0.0037175 k( 175) = ( 0.3235320 0.3235320 0.0098013), wk = 0.0037175 k( 176) = ( 0.3174044 0.3174044 0.0298179), wk = 0.0037175 k( 177) = ( 0.3112767 0.3112767 0.0498344), wk = 0.0037175 k( 178) = ( 0.3051490 0.3051490 0.0698510), wk = 0.0037175 k( 179) = ( 0.2990214 0.2990214 0.0898675), wk = 0.0037175 k( 180) = ( 0.2928937 0.2928937 0.1098841), wk = 0.0037175 k( 181) = ( 0.2867660 0.2867660 0.1299007), wk = 0.0037175 k( 182) = ( 0.2806383 0.2806383 0.1499172), wk = 0.0037175 k( 183) = ( 0.2745107 0.2745107 0.1699338), wk = 0.0037175 k( 184) = ( 0.2683830 0.2683830 0.1899503), wk = 0.0037175 k( 185) = ( 0.2622553 0.2622553 0.2099669), wk = 0.0037175 k( 186) = ( 0.2561277 0.2561277 0.2299834), wk = 0.0037175 k( 187) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037175 k( 188) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037175 k( 189) = ( 0.2386364 0.2613636 0.2386364), wk = 0.0037175 k( 190) = ( 0.2272727 0.2727273 0.2272727), wk = 0.0037175 k( 191) = ( 0.2159091 0.2840909 0.2159091), wk = 0.0037175 k( 192) = ( 0.2045454 0.2954546 0.2045455), wk = 0.0037175 k( 193) = ( 0.1931818 0.3068182 0.1931818), wk = 0.0037175 k( 194) = ( 0.1818182 0.3181818 0.1818182), wk = 0.0037175 k( 195) = ( 0.1704546 0.3295455 0.1704546), wk = 0.0037175 k( 196) = ( 0.1590909 0.3409091 0.1590909), wk = 0.0037175 k( 197) = ( 0.1477273 0.3522727 0.1477273), wk = 0.0037175 k( 198) = ( 0.1363636 0.3636364 0.1363636), wk = 0.0037175 k( 199) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0037175 k( 200) = ( 0.1136364 0.3863636 0.1136364), wk = 0.0037175 k( 201) = ( 0.1022727 0.3977273 0.1022727), wk = 0.0037175 k( 202) = ( 0.0909091 0.4090909 0.0909091), wk = 0.0037175 k( 203) = ( 0.0795455 0.4204545 0.0795455), wk = 0.0037175 k( 204) = ( 0.0681818 0.4318182 0.0681818), wk = 0.0037175 k( 205) = ( 0.0568182 0.4431818 0.0568182), wk = 0.0037175 k( 206) = ( 0.0454546 0.4545455 0.0454545), wk = 0.0037175 k( 207) = ( 0.0340909 0.4659091 0.0340909), wk = 0.0037175 k( 208) = ( 0.0227273 0.4772727 0.0227273), wk = 0.0037175 k( 209) = ( 0.0113636 0.4886364 0.0113636), wk = 0.0037175 k( 210) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037175 k( 211) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037175 k( 212) = ( -0.0156865 0.5009801 0.0156865), wk = 0.0037175 k( 213) = ( -0.0313731 0.5019603 0.0313731), wk = 0.0037175 k( 214) = ( -0.0470596 0.5029404 0.0470596), wk = 0.0037175 k( 215) = ( -0.0627461 0.5039205 0.0627461), wk = 0.0037175 k( 216) = ( -0.0784327 0.5049007 0.0784327), wk = 0.0037175 k( 217) = ( -0.0941192 0.5058808 0.0941192), wk = 0.0037175 k( 218) = ( -0.1098057 0.5068609 0.1098058), wk = 0.0037175 k( 219) = ( -0.1254923 0.5078411 0.1254923), wk = 0.0037175 k( 220) = ( -0.1411788 0.5088212 0.1411788), wk = 0.0037175 k( 221) = ( -0.1568653 0.5098013 0.1568654), wk = 0.0037175 k( 222) = ( -0.1725519 0.5107814 0.1725519), wk = 0.0037175 k( 223) = ( -0.1882384 0.5117616 0.1882384), wk = 0.0037175 k( 224) = ( -0.2039250 0.5127417 0.2039250), wk = 0.0037175 k( 225) = ( -0.2196115 0.5137218 0.2196115), wk = 0.0037175 k( 226) = ( -0.2352980 0.5147020 0.2352980), wk = 0.0037175 k( 227) = ( -0.2509846 0.5156821 0.2509846), wk = 0.0037175 k( 228) = ( -0.2666711 0.5166622 0.2666711), wk = 0.0037175 k( 229) = ( -0.2823576 0.5176424 0.2823576), wk = 0.0037175 k( 230) = ( -0.2980442 0.5186225 0.2980442), wk = 0.0037175 k( 231) = ( -0.3137307 0.5196026 0.3137307), wk = 0.0037175 k( 232) = ( -0.3294172 0.5205828 0.3294172), wk = 0.0037175 k( 233) = ( -0.3451038 0.5215629 0.3451038), wk = 0.0037175 k( 234) = ( -0.3607903 0.5225430 0.3607903), wk = 0.0037175 k( 235) = ( -0.3764768 0.5235232 0.3764769), wk = 0.0037175 k( 236) = ( -0.3921634 0.5245033 0.3921634), wk = 0.0037175 k( 237) = ( -0.4078499 0.5254834 0.4078499), wk = 0.0037175 k( 238) = ( -0.4235365 0.5264635 0.4235365), wk = 0.0037175 k( 239) = ( -0.4392230 0.5274437 0.4392230), wk = 0.0037175 k( 240) = ( -0.4549095 0.5284238 0.4549095), wk = 0.0037175 k( 241) = ( -0.4705961 0.5294039 0.4705961), wk = 0.0037175 k( 242) = ( -0.4705961 0.5294039 0.4705961), wk = 0.0037175 k( 243) = ( -0.4803974 0.5196026 0.4803974), wk = 0.0037175 k( 244) = ( -0.4901987 0.5098013 0.4901987), wk = 0.0037175 k( 245) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 246) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0037175 k( 247) = ( 0.0108696 0.0108696 0.4891304), wk = 0.0037175 k( 248) = ( 0.0217391 0.0217391 0.4782609), wk = 0.0037175 k( 249) = ( 0.0326087 0.0326087 0.4673913), wk = 0.0037175 k( 250) = ( 0.0434783 0.0434783 0.4565217), wk = 0.0037175 k( 251) = ( 0.0543478 0.0543478 0.4456522), wk = 0.0037175 k( 252) = ( 0.0652174 0.0652174 0.4347826), wk = 0.0037175 k( 253) = ( 0.0760870 0.0760870 0.4239130), wk = 0.0037175 k( 254) = ( 0.0869565 0.0869565 0.4130435), wk = 0.0037175 k( 255) = ( 0.0978261 0.0978261 0.4021739), wk = 0.0037175 k( 256) = ( 0.1086957 0.1086957 0.3913044), wk = 0.0037175 k( 257) = ( 0.1195652 0.1195652 0.3804348), wk = 0.0037175 k( 258) = ( 0.1304348 0.1304348 0.3695652), wk = 0.0037175 k( 259) = ( 0.1413043 0.1413043 0.3586957), wk = 0.0037175 k( 260) = ( 0.1521739 0.1521739 0.3478261), wk = 0.0037175 k( 261) = ( 0.1630435 0.1630435 0.3369565), wk = 0.0037175 k( 262) = ( 0.1739130 0.1739130 0.3260870), wk = 0.0037175 k( 263) = ( 0.1847826 0.1847826 0.3152174), wk = 0.0037175 k( 264) = ( 0.1956522 0.1956522 0.3043478), wk = 0.0037175 k( 265) = ( 0.2065217 0.2065217 0.2934783), wk = 0.0037175 k( 266) = ( 0.2173913 0.2173913 0.2826087), wk = 0.0037175 k( 267) = ( 0.2282609 0.2282609 0.2717391), wk = 0.0037175 k( 268) = ( 0.2391304 0.2391304 0.2608696), wk = 0.0037175 k( 269) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037175 Dense grid: 101411 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 45843 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 336, 36) NL pseudopotentials 0.35 Mb ( 168, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2817) G-vector shells 0.01 Mb ( 1275) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 336, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./KP.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.2 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 5.0 secs Computing kpt #: 8 total cpu time spent up to now is 5.4 secs Computing kpt #: 9 total cpu time spent up to now is 5.9 secs Computing kpt #: 10 total cpu time spent up to now is 6.3 secs Computing kpt #: 11 total cpu time spent up to now is 6.8 secs Computing kpt #: 12 total cpu time spent up to now is 7.2 secs Computing kpt #: 13 total cpu time spent up to now is 7.6 secs Computing kpt #: 14 total cpu time spent up to now is 8.0 secs Computing kpt #: 15 total cpu time spent up to now is 8.4 secs Computing kpt #: 16 total cpu time spent up to now is 8.8 secs Computing kpt #: 17 total cpu time spent up to now is 9.1 secs Computing kpt #: 18 total cpu time spent up to now is 9.5 secs Computing kpt #: 19 total cpu time spent up to now is 9.9 secs Computing kpt #: 20 total cpu time spent up to now is 10.2 secs Computing kpt #: 21 total cpu time spent up to now is 10.6 secs Computing kpt #: 22 total cpu time spent up to now is 10.9 secs Computing kpt #: 23 total cpu time spent up to now is 11.3 secs Computing kpt #: 24 total cpu time spent up to now is 11.6 secs Computing kpt #: 25 total cpu time spent up to now is 12.0 secs Computing kpt #: 26 total cpu time spent up to now is 12.4 secs Computing kpt #: 27 total cpu time spent up to now is 12.7 secs Computing kpt #: 28 total cpu time spent up to now is 13.1 secs Computing kpt #: 29 total cpu time spent up to now is 13.4 secs Computing kpt #: 30 total cpu time spent up to now is 13.8 secs Computing kpt #: 31 total cpu time spent up to now is 14.2 secs Computing kpt #: 32 total cpu time spent up to now is 14.5 secs Computing kpt #: 33 total cpu time spent up to now is 14.9 secs Computing kpt #: 34 total cpu time spent up to now is 15.2 secs Computing kpt #: 35 total cpu time spent up to now is 15.6 secs Computing kpt #: 36 total cpu time spent up to now is 16.0 secs Computing kpt #: 37 total cpu time spent up to now is 16.3 secs Computing kpt #: 38 total cpu time spent up to now is 16.7 secs Computing kpt #: 39 total cpu time spent up to now is 17.0 secs Computing kpt #: 40 total cpu time spent up to now is 17.4 secs Computing kpt #: 41 total cpu time spent up to now is 17.7 secs Computing kpt #: 42 total cpu time spent up to now is 18.1 secs Computing kpt #: 43 total cpu time spent up to now is 18.4 secs Computing kpt #: 44 total cpu time spent up to now is 18.8 secs Computing kpt #: 45 total cpu time spent up to now is 19.1 secs Computing kpt #: 46 total cpu time spent up to now is 19.5 secs Computing kpt #: 47 total cpu time spent up to now is 19.8 secs Computing kpt #: 48 total cpu time spent up to now is 20.2 secs Computing kpt #: 49 total cpu time spent up to now is 20.5 secs Computing kpt #: 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26.0 secs Computing kpt #: 66 total cpu time spent up to now is 26.4 secs Computing kpt #: 67 total cpu time spent up to now is 26.7 secs Computing kpt #: 68 total cpu time spent up to now is 27.1 secs Computing kpt #: 69 total cpu time spent up to now is 27.5 secs Computing kpt #: 70 total cpu time spent up to now is 27.8 secs Computing kpt #: 71 total cpu time spent up to now is 28.2 secs Computing kpt #: 72 total cpu time spent up to now is 28.5 secs Computing kpt #: 73 total cpu time spent up to now is 28.8 secs Computing kpt #: 74 total cpu time spent up to now is 29.2 secs Computing kpt #: 75 total cpu time spent up to now is 29.6 secs Computing kpt #: 76 total cpu time spent up to now is 29.9 secs Computing kpt #: 77 total cpu time spent up to now is 30.3 secs Computing kpt #: 78 total cpu time spent up to now is 30.7 secs Computing kpt #: 79 total cpu time spent up to now is 31.1 secs Computing kpt #: 80 total cpu time spent up to now is 31.4 secs Computing kpt #: 81 total cpu time spent up to now is 31.8 secs Computing kpt #: 82 total cpu time spent up to now is 32.2 secs Computing kpt #: 83 total cpu time spent up to now is 32.6 secs Computing kpt #: 84 total cpu time spent up to now is 33.1 secs Computing kpt #: 85 total cpu time spent up to now is 33.5 secs Computing kpt #: 86 total cpu time spent up to now is 33.9 secs Computing kpt #: 87 total cpu time spent up to now is 34.4 secs Computing kpt #: 88 total cpu time spent up to now is 34.9 secs Computing kpt #: 89 total cpu time spent up to now is 35.6 secs Computing kpt #: 90 total cpu time spent up to now is 36.2 secs Computing kpt #: 91 total cpu time spent up to now is 36.7 secs Computing kpt #: 92 total cpu time spent up to now is 37.2 secs Computing kpt #: 93 total cpu time spent up to now is 37.7 secs Computing kpt #: 94 total cpu time spent up to now is 38.2 secs Computing kpt #: 95 total cpu time spent up to now is 38.7 secs Computing kpt #: 96 total cpu time spent up to now is 39.1 secs Computing kpt #: 97 total cpu time spent up to now is 39.6 secs Computing kpt #: 98 total cpu time spent up to now is 40.1 secs Computing kpt #: 99 total cpu time spent up to now is 40.5 secs Computing kpt #: 100 total cpu time spent up to now is 41.0 secs Computing kpt #: 101 total cpu time spent up to now is 41.5 secs Computing kpt #: 102 total cpu time spent up to now is 41.9 secs Computing kpt #: 103 total cpu time spent up to now is 42.4 secs Computing kpt #: 104 total cpu time spent up to now is 42.8 secs Computing kpt #: 105 total cpu time spent up to now is 43.3 secs Computing kpt #: 106 total cpu time spent up to now is 43.7 secs Computing kpt #: 107 total cpu time spent up to now is 44.2 secs Computing kpt #: 108 total cpu time spent up to now is 44.7 secs Computing kpt #: 109 total cpu time spent up to now is 45.1 secs Computing kpt #: 110 total cpu time spent up to now is 45.6 secs Computing kpt #: 111 total cpu time spent up to now is 46.1 secs Computing kpt #: 112 total cpu time spent up to now is 46.5 secs Computing kpt #: 113 total cpu time spent up to now is 47.0 secs Computing kpt #: 114 total cpu time spent up to now is 47.5 secs Computing kpt #: 115 total cpu time spent up to now is 47.9 secs Computing kpt #: 116 total cpu time spent up to now is 48.4 secs Computing kpt #: 117 total cpu time spent up to now is 48.8 secs Computing kpt #: 118 total cpu time spent up to now is 49.3 secs Computing kpt #: 119 total cpu time spent up to now is 49.8 secs Computing kpt #: 120 total cpu time spent up to now is 50.3 secs Computing kpt #: 121 total cpu time spent up to now is 50.8 secs Computing kpt #: 122 total cpu time spent up to now is 51.2 secs Computing kpt #: 123 total cpu time spent up to now is 51.7 secs Computing kpt #: 124 total cpu time spent up to now is 52.2 secs Computing kpt #: 125 total cpu time spent up to now is 52.7 secs Computing kpt #: 126 total cpu time spent up to now is 53.1 secs Computing kpt #: 127 total cpu time spent up to now is 53.6 secs Computing kpt #: 128 total cpu time spent up to now is 54.1 secs Computing kpt #: 129 total cpu time spent up to now is 54.7 secs Computing kpt #: 130 total cpu time spent up to now is 55.2 secs Computing kpt #: 131 total cpu time spent up to now is 55.7 secs Computing kpt #: 132 total cpu time spent up to now is 56.3 secs Computing kpt #: 133 total cpu time spent up to now is 57.0 secs Computing kpt #: 134 total cpu time spent up to now is 57.6 secs Computing kpt #: 135 total cpu time spent up to now is 58.1 secs Computing kpt #: 136 total cpu time spent up to now is 58.5 secs Computing kpt #: 137 total cpu time spent up to now is 58.8 secs Computing kpt #: 138 total cpu time spent up to now is 59.2 secs Computing kpt #: 139 total cpu time spent up to now is 59.6 secs Computing kpt #: 140 total cpu time spent up to now is 59.9 secs Computing kpt #: 141 total cpu time spent up to now is 60.3 secs Computing kpt #: 142 total cpu time spent up to now is 60.6 secs Computing kpt #: 143 total cpu time spent up to now is 61.0 secs Computing kpt #: 144 total cpu time spent up to now is 61.3 secs Computing kpt #: 145 total cpu time spent up to now is 61.7 secs Computing kpt #: 146 total cpu time spent up to now is 62.0 secs Computing kpt #: 147 total cpu time spent up to now is 62.4 secs Computing kpt #: 148 total cpu time spent up to now is 62.7 secs Computing kpt #: 149 total cpu time spent up to now is 63.1 secs Computing kpt #: 150 total cpu time spent up to now is 63.5 secs Computing kpt #: 151 total cpu time spent up to now is 63.9 secs Computing kpt #: 152 total cpu time spent up to now is 64.2 secs Computing kpt #: 153 total cpu time spent up to now is 64.5 secs Computing kpt #: 154 total cpu time spent up to now is 64.9 secs Computing kpt #: 155 total cpu time spent up to now is 65.2 secs Computing kpt #: 156 total cpu time spent up to now is 65.6 secs Computing kpt #: 157 total cpu time spent up to now is 65.9 secs Computing kpt #: 158 total cpu time spent up to now is 66.3 secs Computing kpt #: 159 total cpu time spent up to now is 66.7 secs Computing kpt #: 160 total cpu time spent up to now is 67.0 secs Computing kpt #: 161 total cpu time spent up to now is 67.4 secs Computing kpt #: 162 total cpu time spent up to now is 67.7 secs Computing kpt #: 163 total cpu time spent up to now is 68.1 secs Computing kpt #: 164 total cpu time spent up to now is 68.4 secs Computing kpt #: 165 total cpu time spent up to now is 68.8 secs Computing kpt #: 166 total cpu time spent up to now is 69.1 secs Computing kpt #: 167 total cpu time spent up to now is 69.5 secs Computing kpt #: 168 total cpu time spent up to now is 69.8 secs Computing kpt #: 169 total cpu time spent up to now is 70.2 secs Computing kpt #: 170 total cpu time spent up to now is 70.5 secs Computing kpt #: 171 total cpu time spent up to now is 70.9 secs Computing kpt #: 172 total cpu time spent up to now is 71.3 secs Computing kpt #: 173 total cpu time spent up to now is 71.7 secs Computing kpt #: 174 total cpu time spent up to now is 72.0 secs Computing kpt #: 175 total cpu time spent up to now is 72.4 secs Computing kpt #: 176 total cpu time spent up to now is 72.8 secs Computing kpt #: 177 total cpu time spent up to now is 73.2 secs Computing kpt #: 178 total cpu time spent up to now is 73.5 secs Computing kpt #: 179 total cpu time spent up to now is 73.9 secs Computing kpt #: 180 total cpu time spent up to now is 74.3 secs Computing kpt #: 181 total cpu time spent up to now is 74.6 secs Computing kpt #: 182 total cpu time spent up to now is 75.0 secs Computing kpt #: 183 total cpu time spent up to now is 75.4 secs Computing kpt #: 184 total cpu time spent up to now is 75.7 secs Computing kpt #: 185 total cpu time spent up to now is 76.1 secs Computing kpt #: 186 total cpu time spent up to now is 76.5 secs Computing kpt #: 187 total cpu time spent up to now is 76.8 secs Computing kpt #: 188 total cpu time spent up to now is 77.1 secs Computing kpt #: 189 total cpu time spent up to now is 77.5 secs Computing kpt #: 190 total cpu time spent up to now is 77.8 secs Computing kpt #: 191 total cpu time spent up to now is 78.2 secs Computing kpt #: 192 total cpu time spent up to now is 78.5 secs Computing kpt #: 193 total cpu time spent up to now is 78.9 secs Computing kpt #: 194 total cpu time spent up to now is 79.3 secs Computing kpt #: 195 total cpu time spent up to now is 79.6 secs Computing kpt #: 196 total cpu time spent up to now is 80.0 secs Computing kpt #: 197 total cpu time spent up to now is 80.3 secs Computing kpt #: 198 total cpu time spent up to now is 80.7 secs Computing kpt #: 199 total cpu time spent up to now is 81.0 secs Computing kpt #: 200 total cpu time spent up to now is 81.4 secs Computing kpt #: 201 total cpu time spent up to now is 81.7 secs Computing kpt #: 202 total cpu time spent up to now is 82.1 secs Computing kpt #: 203 total cpu time spent up to now is 82.5 secs Computing kpt #: 204 total cpu time spent up to now is 82.8 secs Computing kpt #: 205 total cpu time spent up to now is 83.2 secs Computing kpt #: 206 total cpu time spent up to now is 83.5 secs Computing kpt #: 207 total cpu time spent up to now is 83.9 secs Computing kpt #: 208 total cpu time spent up to now is 84.2 secs Computing kpt #: 209 total cpu time spent up to now is 84.6 secs Computing kpt #: 210 total cpu time spent up to now is 84.9 secs Computing kpt #: 211 total cpu time spent up to now is 85.3 secs Computing kpt #: 212 total cpu time spent up to now is 85.6 secs Computing kpt #: 213 total cpu time spent up to now is 86.0 secs Computing kpt #: 214 total cpu time spent up to now is 86.3 secs Computing kpt #: 215 total cpu time spent up to now is 86.7 secs Computing kpt #: 216 total cpu time spent up to now is 87.0 secs Computing kpt #: 217 total cpu time spent up to now is 87.4 secs Computing kpt #: 218 total cpu time spent up to now is 87.7 secs Computing kpt #: 219 total cpu time spent up to now is 88.1 secs Computing kpt #: 220 total cpu time spent up to now is 88.4 secs Computing kpt #: 221 total cpu time spent up to now is 88.8 secs Computing kpt #: 222 total cpu time spent up to now is 89.1 secs Computing kpt #: 223 total cpu time spent up to now is 89.5 secs Computing kpt #: 224 total cpu time spent up to now is 89.9 secs Computing kpt #: 225 total cpu time spent up to now is 90.2 secs Computing kpt #: 226 total cpu time spent up to now is 90.6 secs Computing kpt #: 227 total cpu time spent up to now is 90.9 secs Computing kpt #: 228 total cpu time spent up to now is 91.3 secs Computing kpt #: 229 total cpu time spent up to now is 91.7 secs Computing kpt #: 230 total cpu time spent up to now is 92.0 secs Computing kpt #: 231 total cpu time spent up to now is 92.4 secs Computing kpt #: 232 total cpu time spent up to now is 92.7 secs Computing kpt #: 233 total cpu time spent up to now is 93.1 secs Computing kpt #: 234 total cpu time spent up to now is 93.5 secs Computing kpt #: 235 total cpu time spent up to now is 93.8 secs Computing kpt #: 236 total cpu time spent up to now is 94.2 secs Computing kpt #: 237 total cpu time spent up to now is 94.5 secs Computing kpt #: 238 total cpu time spent up to now is 94.9 secs Computing kpt #: 239 total cpu time spent up to now is 95.2 secs Computing kpt #: 240 total cpu time spent up to now is 95.6 secs Computing kpt #: 241 total cpu time spent up to now is 95.9 secs Computing kpt #: 242 total cpu time spent up to now is 96.3 secs Computing kpt #: 243 total cpu time spent up to now is 96.6 secs Computing kpt #: 244 total cpu time spent up to now is 97.0 secs Computing kpt #: 245 total cpu time spent up to now is 97.3 secs Computing kpt #: 246 total cpu time spent up to now is 97.7 secs Computing kpt #: 247 total cpu time spent up to now is 98.0 secs Computing kpt #: 248 total cpu time spent up to now is 98.9 secs Computing kpt #: 249 total cpu time spent up to now is 99.3 secs Computing kpt #: 250 total cpu time spent up to now is 99.6 secs Computing kpt #: 251 total cpu time spent up to now is 100.0 secs Computing kpt #: 252 total cpu time spent up to now is 100.3 secs Computing kpt #: 253 total cpu time spent up to now is 100.7 secs Computing kpt #: 254 total cpu time spent up to now is 101.1 secs Computing kpt #: 255 total cpu time spent up to now is 101.4 secs Computing kpt #: 256 total cpu time spent up to now is 101.8 secs Computing kpt #: 257 total cpu time spent up to now is 102.1 secs Computing kpt #: 258 total cpu time spent up to now is 102.5 secs Computing kpt #: 259 total cpu time spent up to now is 102.9 secs Computing kpt #: 260 total cpu time spent up to now is 103.3 secs Computing kpt #: 261 total cpu time spent up to now is 103.6 secs Computing kpt #: 262 total cpu time spent up to now is 104.0 secs Computing kpt #: 263 total cpu time spent up to now is 104.4 secs Computing kpt #: 264 total cpu time spent up to now is 104.7 secs Computing kpt #: 265 total cpu time spent up to now is 105.1 secs Computing kpt #: 266 total cpu time spent up to now is 105.5 secs Computing kpt #: 267 total cpu time spent up to now is 105.8 secs Computing kpt #: 268 total cpu time spent up to now is 106.2 secs Computing kpt #: 269 total cpu time spent up to now is 106.5 secs ethr = 3.57E-08, avg # of iterations = 19.4 total cpu time spent up to now is 106.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5745 PWs) bands (ev): -29.6346 -29.6346 -29.6194 -29.6194 -13.3311 -13.3311 -13.2587 -13.2587 -13.1006 -13.1006 -13.0128 -13.0128 -12.9912 -12.9912 -12.9559 -12.9559 -7.5586 -7.5586 -6.9891 -6.9891 0.3928 0.3928 0.4239 0.4239 0.7430 0.7430 0.8876 0.8876 1.3826 1.3826 1.4160 1.4160 2.8259 2.8259 4.6181 4.6181 k = 0.0000 0.0000 0.0200 ( 5759 PWs) bands (ev): -29.6346 -29.6346 -29.6194 -29.6194 -13.3310 -13.3310 -13.2588 -13.2588 -13.1005 -13.1005 -13.0129 -13.0129 -12.9911 -12.9911 -12.9559 -12.9559 -7.5582 -7.5582 -6.9895 -6.9895 0.3925 0.3925 0.4236 0.4236 0.7417 0.7417 0.8891 0.8891 1.3812 1.3812 1.4148 1.4148 2.8316 2.8316 4.6200 4.6200 k = 0.0000 0.0000 0.0400 ( 5763 PWs) bands (ev): -29.6345 -29.6345 -29.6195 -29.6195 -13.3309 -13.3309 -13.2590 -13.2590 -13.1004 -13.1004 -13.0133 -13.0133 -12.9908 -12.9908 -12.9559 -12.9559 -7.5570 -7.5570 -6.9907 -6.9907 0.3916 0.3916 0.4227 0.4227 0.7378 0.7378 0.8934 0.8934 1.3758 1.3758 1.4131 1.4131 2.8486 2.8486 4.6257 4.6257 k = 0.0000 0.0000 0.0600 ( 5761 PWs) bands (ev): -29.6345 -29.6345 -29.6195 -29.6195 -13.3307 -13.3307 -13.2593 -13.2593 -13.1002 -13.1002 -13.0140 -13.0140 -12.9903 -12.9903 -12.9560 -12.9560 -7.5550 -7.5550 -6.9927 -6.9927 0.3900 0.3900 0.4217 0.4217 0.7314 0.7314 0.9004 0.9004 1.3635 1.3635 1.4138 1.4138 2.8763 2.8763 4.6351 4.6351 k = 0.0000 0.0000 0.0800 ( 5763 PWs) bands (ev): -29.6344 -29.6344 -29.6196 -29.6196 -13.3304 -13.3304 -13.2597 -13.2597 -13.0998 -13.0998 -13.0149 -13.0149 -12.9896 -12.9896 -12.9560 -12.9560 -7.5523 -7.5523 -6.9955 -6.9955 0.3873 0.3873 0.4208 0.4208 0.7227 0.7227 0.9100 0.9100 1.3441 1.3441 1.4177 1.4177 2.9138 2.9138 4.6478 4.6478 k = 0.0000 0.0000 0.1000 ( 5759 PWs) bands (ev): -29.6343 -29.6343 -29.6197 -29.6197 -13.3300 -13.3300 -13.2602 -13.2602 -13.0994 -13.0994 -13.0160 -13.0160 -12.9888 -12.9888 -12.9561 -12.9561 -7.5488 -7.5488 -6.9990 -6.9990 0.3835 0.3835 0.4204 0.4204 0.7120 0.7120 0.9219 0.9219 1.3192 1.3192 1.4241 1.4241 2.9603 2.9603 4.6633 4.6633 k = 0.0000 0.0000 0.1200 ( 5753 PWs) bands (ev): -29.6342 -29.6342 -29.6198 -29.6198 -13.3296 -13.3296 -13.2609 -13.2609 -13.0988 -13.0988 -13.0173 -13.0173 -12.9879 -12.9879 -12.9563 -12.9563 -7.5445 -7.5445 -7.0033 -7.0033 0.3785 0.3785 0.4208 0.4208 0.6995 0.6995 0.9358 0.9358 1.2902 1.2902 1.4320 1.4320 3.0147 3.0147 4.6810 4.6810 k = 0.0000 0.0000 0.1401 ( 5738 PWs) bands (ev): -29.6340 -29.6340 -29.6199 -29.6199 -13.3290 -13.3290 -13.2617 -13.2617 -13.0982 -13.0982 -13.0187 -13.0187 -12.9870 -12.9870 -12.9564 -12.9564 -7.5395 -7.5395 -7.0084 -7.0084 0.3725 0.3725 0.4219 0.4219 0.6855 0.6855 0.9516 0.9516 1.2582 1.2582 1.4410 1.4410 3.0760 3.0760 4.7000 4.7000 k = 0.0000 0.0000 0.1601 ( 5724 PWs) bands (ev): -29.6339 -29.6339 -29.6200 -29.6200 -13.3284 -13.3284 -13.2625 -13.2625 -13.0975 -13.0975 -13.0202 -13.0202 -12.9860 -12.9860 -12.9565 -12.9565 -7.5338 -7.5338 -7.0142 -7.0142 0.3659 0.3659 0.4238 0.4238 0.6702 0.6702 0.9689 0.9689 1.2241 1.2241 1.4507 1.4507 3.1431 3.1431 4.7191 4.7191 k = 0.0000 0.0000 0.1801 ( 5732 PWs) bands (ev): -29.6337 -29.6337 -29.6202 -29.6202 -13.3277 -13.3277 -13.2635 -13.2635 -13.0967 -13.0967 -13.0218 -13.0218 -12.9849 -12.9849 -12.9567 -12.9567 -7.5274 -7.5274 -7.0207 -7.0207 0.3588 0.3588 0.4263 0.4263 0.6539 0.6539 0.9875 0.9875 1.1888 1.1888 1.4606 1.4606 3.2153 3.2153 4.7366 4.7366 k = 0.0000 0.0000 0.2001 ( 5728 PWs) bands (ev): -29.6335 -29.6335 -29.6204 -29.6204 -13.3269 -13.3269 -13.2646 -13.2646 -13.0958 -13.0958 -13.0234 -13.0234 -12.9839 -12.9839 -12.9569 -12.9569 -7.5202 -7.5202 -7.0279 -7.0279 0.3516 0.3516 0.4295 0.4295 0.6368 0.6368 1.0072 1.0072 1.1529 1.1529 1.4706 1.4706 3.2915 3.2915 4.7506 4.7506 k = 0.0000 0.0000 0.2201 ( 5726 PWs) bands (ev): -29.6333 -29.6333 -29.6206 -29.6206 -13.3261 -13.3261 -13.2657 -13.2657 -13.0948 -13.0948 -13.0252 -13.0252 -12.9828 -12.9828 -12.9571 -12.9571 -7.5124 -7.5124 -7.0358 -7.0358 0.3444 0.3444 0.4332 0.4332 0.6191 0.6191 1.0274 1.0274 1.1173 1.1173 1.4803 1.4803 3.3712 3.3712 4.7591 4.7591 k = 0.0000 0.0000 0.2401 ( 5722 PWs) bands (ev): -29.6331 -29.6331 -29.6208 -29.6208 -13.3251 -13.3251 -13.2670 -13.2670 -13.0938 -13.0938 -13.0270 -13.0270 -12.9818 -12.9818 -12.9574 -12.9574 -7.5040 -7.5040 -7.0444 -7.0444 0.3373 0.3373 0.4375 0.4375 0.6011 0.6011 1.0460 1.0460 1.0842 1.0842 1.4894 1.4894 3.4535 3.4535 4.7605 4.7605 k = 0.0000 0.0000 0.2601 ( 5726 PWs) bands (ev): -29.6328 -29.6328 -29.6211 -29.6211 -13.3241 -13.3241 -13.2683 -13.2683 -13.0926 -13.0926 -13.0289 -13.0289 -12.9807 -12.9807 -12.9577 -12.9577 -7.4949 -7.4949 -7.0536 -7.0536 0.3307 0.3307 0.4423 0.4423 0.5828 0.5828 1.0386 1.0386 1.0782 1.0782 1.4979 1.4979 3.5377 3.5377 4.7539 4.7539 k = 0.0000 0.0000 0.2801 ( 5728 PWs) bands (ev): -29.6326 -29.6326 -29.6213 -29.6213 -13.3230 -13.3230 -13.2697 -13.2697 -13.0914 -13.0914 -13.0308 -13.0308 -12.9797 -12.9797 -12.9579 -12.9579 -7.4852 -7.4852 -7.0634 -7.0634 0.3245 0.3245 0.4476 0.4476 0.5646 0.5646 1.0067 1.0067 1.0981 1.0981 1.5054 1.5054 3.6229 3.6229 4.7398 4.7398 k = 0.0000 0.0000 0.3001 ( 5732 PWs) bands (ev): -29.6323 -29.6323 -29.6216 -29.6216 -13.3219 -13.3219 -13.2712 -13.2712 -13.0901 -13.0901 -13.0327 -13.0327 -12.9786 -12.9786 -12.9583 -12.9583 -7.4750 -7.4750 -7.0737 -7.0737 0.3188 0.3188 0.4534 0.4534 0.5465 0.5465 0.9734 0.9734 1.1206 1.1206 1.5119 1.5119 3.7086 3.7086 4.7196 4.7196 k = 0.0000 0.0000 0.3201 ( 5722 PWs) bands (ev): -29.6320 -29.6320 -29.6219 -29.6219 -13.3207 -13.3207 -13.2728 -13.2728 -13.0888 -13.0888 -13.0347 -13.0347 -12.9776 -12.9776 -12.9586 -12.9586 -7.4642 -7.4642 -7.0846 -7.0846 0.3138 0.3138 0.4595 0.4595 0.5288 0.5288 0.9409 0.9409 1.1438 1.1438 1.5171 1.5171 3.7937 3.7937 4.6952 4.6952 k = 0.0000 0.0000 0.3401 ( 5728 PWs) bands (ev): -29.6317 -29.6317 -29.6222 -29.6222 -13.3194 -13.3194 -13.2744 -13.2744 -13.0874 -13.0874 -13.0367 -13.0367 -12.9766 -12.9766 -12.9589 -12.9589 -7.4529 -7.4529 -7.0960 -7.0960 0.3095 0.3095 0.4657 0.4657 0.5119 0.5119 0.9094 0.9094 1.1672 1.1672 1.5211 1.5211 3.8773 3.8773 4.6683 4.6683 k = 0.0000 0.0000 0.3601 ( 5730 PWs) bands (ev): -29.6314 -29.6314 -29.6225 -29.6225 -13.3181 -13.3181 -13.2761 -13.2761 -13.0859 -13.0859 -13.0388 -13.0388 -12.9756 -12.9756 -12.9593 -12.9593 -7.4411 -7.4411 -7.1079 -7.1079 0.3060 0.3060 0.4706 0.4706 0.4972 0.4972 0.8791 0.8791 1.1906 1.1906 1.5237 1.5237 3.9583 3.9583 4.6404 4.6404 k = 0.0000 0.0000 0.3802 ( 5726 PWs) bands (ev): -29.6311 -29.6311 -29.6228 -29.6228 -13.3167 -13.3167 -13.2778 -13.2778 -13.0843 -13.0843 -13.0409 -13.0409 -12.9747 -12.9747 -12.9597 -12.9597 -7.4289 -7.4289 -7.1202 -7.1202 0.3032 0.3032 0.4678 0.4678 0.4911 0.4911 0.8502 0.8502 1.2140 1.2140 1.5248 1.5248 4.0357 4.0357 4.6127 4.6127 k = 0.0000 0.0000 0.4002 ( 5730 PWs) bands (ev): -29.6307 -29.6307 -29.6232 -29.6232 -13.3152 -13.3152 -13.2795 -13.2795 -13.0827 -13.0827 -13.0430 -13.0430 -12.9737 -12.9737 -12.9601 -12.9601 -7.4162 -7.4162 -7.1330 -7.1330 0.3014 0.3014 0.4553 0.4553 0.4959 0.4959 0.8225 0.8225 1.2372 1.2372 1.5244 1.5244 4.1081 4.1081 4.5860 4.5860 k = 0.0000 0.0000 0.4202 ( 5730 PWs) bands (ev): -29.6304 -29.6304 -29.6235 -29.6235 -13.3137 -13.3137 -13.2813 -13.2813 -13.0811 -13.0811 -13.0451 -13.0451 -12.9728 -12.9728 -12.9606 -12.9606 -7.4032 -7.4032 -7.1461 -7.1461 0.3004 0.3004 0.4406 0.4406 0.5040 0.5040 0.7962 0.7962 1.2601 1.2601 1.5224 1.5224 4.1743 4.1743 4.5611 4.5611 k = 0.0000 0.0000 0.4402 ( 5734 PWs) bands (ev): -29.6300 -29.6300 -29.6239 -29.6239 -13.3121 -13.3121 -13.2831 -13.2831 -13.0793 -13.0793 -13.0472 -13.0472 -12.9719 -12.9719 -12.9610 -12.9610 -7.3898 -7.3898 -7.1595 -7.1595 0.3003 0.3003 0.4259 0.4259 0.5133 0.5133 0.7712 0.7712 1.2826 1.2826 1.5189 1.5189 4.2331 4.2331 4.5384 4.5384 k = 0.0000 0.0000 0.4602 ( 5730 PWs) bands (ev): -29.6297 -29.6297 -29.6242 -29.6242 -13.3105 -13.3105 -13.2850 -13.2850 -13.0776 -13.0776 -13.0493 -13.0493 -12.9710 -12.9710 -12.9615 -12.9615 -7.3761 -7.3761 -7.1733 -7.1733 0.3012 0.3012 0.4117 0.4117 0.5234 0.5234 0.7475 0.7475 1.3046 1.3046 1.5139 1.5139 4.2836 4.2836 4.5181 4.5181 k = 0.0000 0.0000 0.4802 ( 5718 PWs) bands (ev): -29.6293 -29.6293 -29.6246 -29.6246 -13.3088 -13.3088 -13.2868 -13.2868 -13.0757 -13.0757 -13.0514 -13.0514 -12.9702 -12.9702 -12.9620 -12.9620 -7.3622 -7.3622 -7.1873 -7.1873 0.3030 0.3030 0.3982 0.3982 0.5342 0.5342 0.7250 0.7250 1.3260 1.3260 1.5073 1.5073 4.3254 4.3254 4.5003 4.5003 k = 0.0000 0.0000 0.5002 ( 5724 PWs) bands (ev): -29.6289 -29.6289 -29.6250 -29.6250 -13.3071 -13.3071 -13.2887 -13.2887 -13.0739 -13.0739 -13.0535 -13.0535 -12.9694 -12.9694 -12.9626 -12.9626 -7.3480 -7.3480 -7.2016 -7.2016 0.3057 0.3057 0.3853 0.3853 0.5457 0.5457 0.7038 0.7038 1.3468 1.3468 1.4991 1.4991 4.3587 4.3587 4.4851 4.4851 k = 0.0000 0.0000 0.5202 ( 5724 PWs) bands (ev): -29.6285 -29.6285 -29.6254 -29.6254 -13.3054 -13.3054 -13.2906 -13.2906 -13.0720 -13.0720 -13.0557 -13.0557 -12.9686 -12.9686 -12.9631 -12.9631 -7.3336 -7.3336 -7.2160 -7.2160 0.3095 0.3095 0.3733 0.3733 0.5579 0.5579 0.6837 0.6837 1.3668 1.3668 1.4895 1.4895 4.3843 4.3843 4.4722 4.4722 k = 0.0000 0.0000 0.5402 ( 5722 PWs) bands (ev): -29.6281 -29.6281 -29.6257 -29.6257 -13.3036 -13.3036 -13.2925 -13.2925 -13.0700 -13.0700 -13.0578 -13.0578 -12.9678 -12.9678 -12.9637 -12.9637 -7.3191 -7.3191 -7.2306 -7.2306 0.3141 0.3141 0.3622 0.3622 0.5707 0.5707 0.6647 0.6647 1.3859 1.3859 1.4785 1.4785 4.4034 4.4034 4.4615 4.4615 k = 0.0000 0.0000 0.5602 ( 5718 PWs) bands (ev): -29.6277 -29.6277 -29.6261 -29.6261 -13.3018 -13.3018 -13.2944 -13.2944 -13.0680 -13.0680 -13.0599 -13.0599 -12.9671 -12.9671 -12.9644 -12.9644 -7.3044 -7.3044 -7.2453 -7.2453 0.3198 0.3198 0.3519 0.3519 0.5843 0.5843 0.6468 0.6468 1.4042 1.4042 1.4661 1.4661 4.4175 4.4175 4.4524 4.4524 k = 0.0000 0.0000 0.5802 ( 5732 PWs) bands (ev): -29.6273 -29.6273 -29.6266 -29.6266 -13.3000 -13.3000 -13.2963 -13.2963 -13.0660 -13.0660 -13.0620 -13.0620 -12.9664 -12.9664 -12.9650 -12.9650 -7.2896 -7.2896 -7.2600 -7.2600 0.3264 0.3264 0.3424 0.3424 0.5986 0.5986 0.6298 0.6298 1.4214 1.4214 1.4524 1.4524 4.4281 4.4281 4.4444 4.4444 k = 0.0000 0.0000 0.6002 ( 5732 PWs) bands (ev): -29.6269 -29.6269 -29.6269 -29.6269 -13.2981 -13.2981 -13.2981 -13.2981 -13.0640 -13.0640 -13.0640 -13.0640 -12.9657 -12.9657 -12.9657 -12.9657 -7.2748 -7.2748 -7.2748 -7.2748 0.3340 0.3340 0.3340 0.3340 0.6138 0.6138 0.6138 0.6138 1.4375 1.4375 1.4375 1.4375 4.4366 4.4366 4.4366 4.4366 k = 0.0000 0.0000 0.6002 ( 5732 PWs) bands (ev): -29.6269 -29.6269 -29.6269 -29.6269 -13.2981 -13.2981 -13.2981 -13.2981 -13.0640 -13.0640 -13.0640 -13.0640 -12.9657 -12.9657 -12.9657 -12.9657 -7.2748 -7.2748 -7.2748 -7.2748 0.3340 0.3340 0.3340 0.3340 0.6138 0.6138 0.6138 0.6138 1.4375 1.4375 1.4375 1.4375 4.4366 4.4366 4.4366 4.4366 k =-0.0167 0.0111 0.6002 ( 5746 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.2984 -13.2984 -13.2979 -13.2979 -13.0649 -13.0649 -13.0631 -13.0631 -12.9663 -12.9663 -12.9650 -12.9650 -7.2748 -7.2748 -7.2748 -7.2748 0.3280 0.3280 0.3321 0.3321 0.6143 0.6143 0.6204 0.6204 1.4368 1.4368 1.4387 1.4387 4.4373 4.4373 4.4379 4.4379 k =-0.0333 0.0221 0.6002 ( 5742 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.2988 -13.2988 -13.2977 -13.2977 -13.0657 -13.0657 -13.0621 -13.0621 -12.9670 -12.9670 -12.9644 -12.9644 -7.2747 -7.2747 -7.2747 -7.2747 0.3153 0.3153 0.3229 0.3229 0.6215 0.6215 0.6330 0.6330 1.4366 1.4366 1.4404 1.4404 4.4399 4.4399 4.4410 4.4410 k =-0.0500 0.0332 0.6002 ( 5740 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.2991 -13.2991 -13.2976 -13.2976 -13.0664 -13.0664 -13.0611 -13.0611 -12.9676 -12.9676 -12.9639 -12.9639 -7.2746 -7.2746 -7.2746 -7.2746 0.2975 0.2975 0.3075 0.3075 0.6340 0.6340 0.6499 0.6499 1.4371 1.4371 1.4427 1.4427 4.4444 4.4444 4.4461 4.4461 k =-0.0667 0.0443 0.6002 ( 5736 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.2995 -13.2995 -13.2975 -13.2975 -13.0670 -13.0670 -13.0600 -13.0600 -12.9683 -12.9683 -12.9633 -12.9633 -7.2744 -7.2744 -7.2744 -7.2744 0.2763 0.2763 0.2878 0.2878 0.6499 0.6499 0.6692 0.6692 1.4385 1.4385 1.4458 1.4458 4.4506 4.4506 4.4529 4.4529 k =-0.0833 0.0554 0.6002 ( 5744 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.2999 -13.2999 -13.2975 -13.2975 -13.0676 -13.0676 -13.0590 -13.0590 -12.9690 -12.9690 -12.9628 -12.9628 -7.2742 -7.2742 -7.2741 -7.2741 0.2531 0.2531 0.2653 0.2653 0.6674 0.6674 0.6893 0.6893 1.4410 1.4410 1.4500 1.4500 4.4586 4.4586 4.4613 4.4613 k =-0.1000 0.0664 0.6002 ( 5730 PWs) bands (ev): -29.6269 -29.6269 -29.6269 -29.6269 -13.3003 -13.3003 -13.2975 -13.2975 -13.0681 -13.0681 -13.0579 -13.0579 -12.9697 -12.9697 -12.9624 -12.9624 -7.2739 -7.2739 -7.2738 -7.2738 0.2287 0.2287 0.2413 0.2413 0.6852 0.6852 0.7090 0.7090 1.4449 1.4449 1.4554 1.4554 4.4681 4.4681 4.4714 4.4714 k =-0.1167 0.0775 0.6002 ( 5738 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3008 -13.3008 -13.2976 -13.2976 -13.0684 -13.0684 -13.0569 -13.0568 -12.9703 -12.9703 -12.9620 -12.9620 -7.2735 -7.2735 -7.2734 -7.2734 0.2039 0.2039 0.2167 0.2167 0.7020 0.7020 0.7273 0.7273 1.4505 1.4505 1.4624 1.4624 4.4790 4.4790 4.4827 4.4827 k =-0.1333 0.0886 0.6002 ( 5738 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3013 -13.3013 -13.2977 -13.2977 -13.0687 -13.0687 -13.0558 -13.0558 -12.9709 -12.9709 -12.9617 -12.9617 -7.2731 -7.2731 -7.2730 -7.2730 0.1793 0.1793 0.1919 0.1919 0.7171 0.7171 0.7435 0.7435 1.4582 1.4582 1.4711 1.4711 4.4912 4.4912 4.4953 4.4953 k =-0.1500 0.0996 0.6002 ( 5734 PWs) bands (ev): -29.6269 -29.6269 -29.6269 -29.6269 -13.3018 -13.3018 -13.2978 -13.2978 -13.0689 -13.0689 -13.0548 -13.0548 -12.9715 -12.9715 -12.9614 -12.9614 -7.2727 -7.2727 -7.2726 -7.2726 0.1551 0.1551 0.1674 0.1674 0.7299 0.7299 0.7570 0.7570 1.4682 1.4682 1.4818 1.4818 4.5044 4.5044 4.5090 4.5090 k =-0.1667 0.1107 0.6002 ( 5742 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3022 -13.3022 -13.2981 -13.2981 -13.0689 -13.0689 -13.0538 -13.0538 -12.9720 -12.9720 -12.9611 -12.9611 -7.2723 -7.2723 -7.2721 -7.2721 0.1316 0.1316 0.1436 0.1436 0.7401 0.7401 0.7674 0.7674 1.4805 1.4805 1.4947 1.4947 4.5185 4.5185 4.5235 4.5235 k =-0.1833 0.1218 0.6002 ( 5738 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3027 -13.3027 -13.2983 -13.2983 -13.0689 -13.0689 -13.0529 -13.0529 -12.9725 -12.9725 -12.9609 -12.9609 -7.2718 -7.2718 -7.2716 -7.2716 0.1091 0.1091 0.1207 0.1207 0.7474 0.7474 0.7746 0.7746 1.4952 1.4952 1.5096 1.5096 4.5333 4.5333 4.5386 4.5386 k =-0.2000 0.1328 0.6002 ( 5742 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3032 -13.3032 -13.2987 -13.2987 -13.0688 -13.0688 -13.0521 -13.0521 -12.9729 -12.9729 -12.9608 -12.9608 -7.2713 -7.2713 -7.2711 -7.2711 0.0876 0.0876 0.0989 0.0989 0.7518 0.7518 0.7785 0.7785 1.5123 1.5123 1.5266 1.5266 4.5486 4.5486 4.5542 4.5542 k =-0.2167 0.1439 0.6002 ( 5740 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3036 -13.3036 -13.2990 -13.2990 -13.0686 -13.0686 -13.0513 -13.0513 -12.9733 -12.9733 -12.9607 -12.9607 -7.2707 -7.2707 -7.2706 -7.2706 0.0674 0.0674 0.0782 0.0782 0.7534 0.7534 0.7793 0.7793 1.5314 1.5314 1.5453 1.5453 4.5643 4.5643 4.5700 4.5700 k =-0.2333 0.1550 0.6002 ( 5750 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3041 -13.3041 -13.2994 -13.2994 -13.0682 -13.0682 -13.0507 -13.0507 -12.9736 -12.9736 -12.9607 -12.9607 -7.2702 -7.2702 -7.2700 -7.2700 0.0484 0.0484 0.0587 0.0587 0.7524 0.7524 0.7773 0.7773 1.5522 1.5522 1.5656 1.5656 4.5800 4.5800 4.5859 4.5859 k =-0.2500 0.1661 0.6002 ( 5750 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3045 -13.3045 -13.2998 -13.2998 -13.0678 -13.0678 -13.0501 -13.0501 -12.9738 -12.9738 -12.9608 -12.9608 -7.2696 -7.2696 -7.2695 -7.2695 0.0307 0.0307 0.0406 0.0406 0.7491 0.7491 0.7729 0.7729 1.5744 1.5744 1.5870 1.5870 4.5957 4.5957 4.6017 4.6017 k =-0.2667 0.1771 0.6002 ( 5760 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3049 -13.3049 -13.3002 -13.3002 -13.0674 -13.0674 -13.0497 -13.0497 -12.9739 -12.9739 -12.9609 -12.9609 -7.2691 -7.2691 -7.2689 -7.2689 0.0145 0.0145 0.0238 0.0238 0.7439 0.7439 0.7663 0.7663 1.5974 1.5974 1.6092 1.6092 4.6111 4.6111 4.6171 4.6171 k =-0.2833 0.1882 0.6002 ( 5764 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3053 -13.3053 -13.3007 -13.3007 -13.0668 -13.0668 -13.0494 -13.0494 -12.9739 -12.9739 -12.9611 -12.9611 -7.2685 -7.2685 -7.2684 -7.2684 -0.0005 -0.0005 0.0084 0.0084 0.7371 0.7371 0.7581 0.7581 1.6209 1.6209 1.6318 1.6318 4.6261 4.6261 4.6321 4.6321 k =-0.3000 0.1993 0.6002 ( 5766 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3056 -13.3056 -13.3012 -13.3012 -13.0661 -13.0661 -13.0492 -13.0492 -12.9738 -12.9738 -12.9613 -12.9613 -7.2680 -7.2680 -7.2679 -7.2679 -0.0140 -0.0140 -0.0057 -0.0057 0.7291 0.7291 0.7486 0.7486 1.6444 1.6444 1.6544 1.6544 4.6405 4.6405 4.6463 4.6463 k =-0.3167 0.2103 0.6002 ( 5770 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3059 -13.3059 -13.3017 -13.3017 -13.0654 -13.0654 -13.0491 -13.0491 -12.9737 -12.9737 -12.9616 -12.9616 -7.2675 -7.2675 -7.2674 -7.2674 -0.0262 -0.0262 -0.0185 -0.0185 0.7204 0.7204 0.7383 0.7383 1.6675 1.6675 1.6765 1.6765 4.6541 4.6541 4.6598 4.6598 k =-0.3333 0.2214 0.6002 ( 5770 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3061 -13.3061 -13.3021 -13.3021 -13.0647 -13.0647 -13.0492 -13.0492 -12.9734 -12.9734 -12.9619 -12.9619 -7.2670 -7.2670 -7.2669 -7.2669 -0.0370 -0.0370 -0.0299 -0.0299 0.7112 0.7112 0.7275 0.7275 1.6898 1.6898 1.6979 1.6979 4.6668 4.6668 4.6723 4.6723 k =-0.3500 0.2325 0.6002 ( 5768 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3063 -13.3063 -13.3026 -13.3026 -13.0638 -13.0638 -13.0493 -13.0493 -12.9731 -12.9731 -12.9623 -12.9623 -7.2666 -7.2666 -7.2664 -7.2664 -0.0466 -0.0466 -0.0401 -0.0401 0.7019 0.7019 0.7167 0.7167 1.7110 1.7110 1.7181 1.7181 4.6786 4.6786 4.6837 4.6837 k =-0.3667 0.2435 0.6002 ( 5764 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3065 -13.3065 -13.3031 -13.3031 -13.0630 -13.0630 -13.0496 -13.0496 -12.9727 -12.9727 -12.9628 -12.9628 -7.2661 -7.2661 -7.2660 -7.2660 -0.0549 -0.0549 -0.0491 -0.0491 0.6928 0.6928 0.7060 0.7060 1.7307 1.7307 1.7370 1.7370 4.6892 4.6892 4.6939 4.6939 k =-0.3833 0.2546 0.6002 ( 5764 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3066 -13.3066 -13.3036 -13.3036 -13.0620 -13.0620 -13.0500 -13.0500 -12.9722 -12.9722 -12.9633 -12.9633 -7.2657 -7.2657 -7.2656 -7.2656 -0.0620 -0.0620 -0.0569 -0.0569 0.6842 0.6842 0.6957 0.6957 1.7488 1.7488 1.7542 1.7542 4.6987 4.6987 4.7030 4.7030 k =-0.4000 0.2657 0.6002 ( 5760 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3067 -13.3067 -13.3040 -13.3040 -13.0611 -13.0611 -13.0505 -13.0505 -12.9717 -12.9717 -12.9638 -12.9638 -7.2654 -7.2654 -7.2653 -7.2653 -0.0680 -0.0680 -0.0635 -0.0635 0.6763 0.6763 0.6863 0.6863 1.7650 1.7650 1.7696 1.7696 4.7069 4.7069 4.7107 4.7107 k =-0.4167 0.2768 0.6002 ( 5768 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3067 -13.3067 -13.3044 -13.3044 -13.0601 -13.0601 -13.0511 -13.0511 -12.9711 -12.9711 -12.9644 -12.9644 -7.2651 -7.2651 -7.2650 -7.2650 -0.0729 -0.0729 -0.0691 -0.0691 0.6695 0.6695 0.6777 0.6777 1.7791 1.7791 1.7828 1.7828 4.7139 4.7139 4.7172 4.7172 k =-0.4333 0.2878 0.6002 ( 5766 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3067 -13.3067 -13.3048 -13.3048 -13.0591 -13.0591 -13.0518 -13.0518 -12.9705 -12.9705 -12.9650 -12.9650 -7.2648 -7.2648 -7.2648 -7.2648 -0.0768 -0.0768 -0.0737 -0.0737 0.6637 0.6637 0.6703 0.6703 1.7908 1.7908 1.7938 1.7938 4.7197 4.7197 4.7224 4.7224 k =-0.4500 0.2989 0.6002 ( 5768 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3066 -13.3066 -13.3052 -13.3052 -13.0581 -13.0581 -13.0526 -13.0526 -12.9698 -12.9698 -12.9657 -12.9657 -7.2646 -7.2646 -7.2646 -7.2646 -0.0796 -0.0796 -0.0773 -0.0773 0.6592 0.6592 0.6642 0.6642 1.8002 1.8002 1.8024 1.8024 4.7243 4.7243 4.7263 4.7263 k =-0.4667 0.3100 0.6002 ( 5762 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3065 -13.3065 -13.3055 -13.3055 -13.0571 -13.0571 -13.0534 -13.0534 -12.9691 -12.9691 -12.9663 -12.9663 -7.2645 -7.2645 -7.2645 -7.2645 -0.0815 -0.0815 -0.0799 -0.0799 0.6562 0.6562 0.6595 0.6595 1.8071 1.8071 1.8086 1.8086 4.7276 4.7276 4.7290 4.7290 k =-0.4833 0.3210 0.6002 ( 5778 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3063 -13.3063 -13.3058 -13.3058 -13.0562 -13.0562 -13.0543 -13.0543 -12.9684 -12.9684 -12.9670 -12.9670 -7.2644 -7.2644 -7.2644 -7.2644 -0.0825 -0.0825 -0.0817 -0.0817 0.6547 0.6547 0.6564 0.6564 1.8114 1.8114 1.8121 1.8121 4.7298 4.7298 4.7304 4.7304 k =-0.5000 0.3321 0.6002 ( 5762 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3061 -13.3061 -13.3061 -13.3061 -13.0552 -13.0552 -13.0552 -13.0552 -12.9677 -12.9677 -12.9677 -12.9677 -7.2644 -7.2644 -7.2644 -7.2644 -0.0825 -0.0825 -0.0825 -0.0825 0.6547 0.6547 0.6547 0.6547 1.8131 1.8131 1.8131 1.8131 4.7307 4.7307 4.7307 4.7307 k =-0.5000 0.3321 0.6002 ( 5762 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3061 -13.3061 -13.3061 -13.3061 -13.0552 -13.0552 -13.0552 -13.0552 -12.9677 -12.9677 -12.9677 -12.9677 -7.2644 -7.2644 -7.2644 -7.2644 -0.0825 -0.0825 -0.0825 -0.0825 0.6547 0.6547 0.6547 0.6547 1.8131 1.8131 1.8131 1.8131 4.7307 4.7307 4.7307 4.7307 k =-0.4884 0.3244 0.5863 ( 5778 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3063 -13.3063 -13.3058 -13.3058 -13.0562 -13.0562 -13.0543 -13.0543 -12.9684 -12.9684 -12.9670 -12.9670 -7.2648 -7.2648 -7.2640 -7.2640 -0.0825 -0.0825 -0.0817 -0.0817 0.6544 0.6544 0.6566 0.6566 1.8110 1.8110 1.8126 1.8126 4.7271 4.7271 4.7331 4.7331 k =-0.4767 0.3167 0.5723 ( 5774 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3065 -13.3065 -13.3055 -13.3055 -13.0571 -13.0571 -13.0534 -13.0534 -12.9691 -12.9691 -12.9664 -12.9664 -7.2660 -7.2660 -7.2630 -7.2630 -0.0816 -0.0816 -0.0799 -0.0799 0.6543 0.6543 0.6613 0.6613 1.8052 1.8052 1.8107 1.8107 4.7166 4.7166 4.7403 4.7403 k =-0.4651 0.3089 0.5584 ( 5764 PWs) bands (ev): -29.6271 -29.6271 -29.6269 -29.6269 -13.3067 -13.3067 -13.3051 -13.3051 -13.0581 -13.0581 -13.0526 -13.0526 -12.9698 -12.9698 -12.9657 -12.9657 -7.2680 -7.2680 -7.2612 -7.2612 -0.0799 -0.0799 -0.0771 -0.0771 0.6541 0.6541 0.6689 0.6689 1.7957 1.7957 1.8077 1.8077 4.6995 4.6995 4.7519 4.7519 k =-0.4535 0.3012 0.5444 ( 5770 PWs) bands (ev): -29.6271 -29.6271 -29.6268 -29.6268 -13.3069 -13.3069 -13.3046 -13.3046 -13.0592 -13.0592 -13.0517 -13.0517 -12.9705 -12.9705 -12.9650 -12.9650 -7.2708 -7.2708 -7.2588 -7.2588 -0.0774 -0.0774 -0.0734 -0.0734 0.6539 0.6539 0.6794 0.6794 1.7827 1.7827 1.8035 1.8035 4.6766 4.6766 4.7674 4.7674 k =-0.4419 0.2935 0.5305 ( 5758 PWs) bands (ev): -29.6272 -29.6272 -29.6267 -29.6267 -13.3072 -13.3072 -13.3040 -13.3040 -13.0603 -13.0603 -13.0509 -13.0509 -12.9711 -12.9711 -12.9644 -12.9644 -7.2743 -7.2743 -7.2557 -7.2557 -0.0739 -0.0739 -0.0685 -0.0685 0.6535 0.6535 0.6926 0.6926 1.7664 1.7664 1.7981 1.7981 4.6488 4.6488 4.7864 4.7864 k =-0.4302 0.2858 0.5165 ( 5752 PWs) bands (ev): -29.6273 -29.6273 -29.6266 -29.6266 -13.3074 -13.3074 -13.3032 -13.3032 -13.0614 -13.0614 -13.0502 -13.0502 -12.9717 -12.9717 -12.9638 -12.9638 -7.2787 -7.2787 -7.2520 -7.2520 -0.0695 -0.0695 -0.0627 -0.0627 0.6529 0.6529 0.7081 0.7081 1.7473 1.7473 1.7917 1.7917 4.6168 4.6168 4.8079 4.8079 k =-0.4186 0.2780 0.5025 ( 5744 PWs) bands (ev): -29.6274 -29.6274 -29.6265 -29.6265 -13.3078 -13.3078 -13.3024 -13.3024 -13.0625 -13.0625 -13.0494 -13.0494 -12.9723 -12.9723 -12.9633 -12.9633 -7.2837 -7.2837 -7.2476 -7.2476 -0.0638 -0.0638 -0.0558 -0.0558 0.6520 0.6520 0.7259 0.7259 1.7256 1.7256 1.7841 1.7841 4.5816 4.5816 4.8311 4.8311 k =-0.4070 0.2703 0.4886 ( 5748 PWs) bands (ev): -29.6276 -29.6276 -29.6263 -29.6263 -13.3081 -13.3081 -13.3015 -13.3015 -13.0637 -13.0637 -13.0487 -13.0487 -12.9728 -12.9728 -12.9627 -12.9627 -7.2894 -7.2894 -7.2426 -7.2426 -0.0570 -0.0570 -0.0479 -0.0479 0.6506 0.6506 0.7456 0.7456 1.7017 1.7017 1.7755 1.7755 4.5440 4.5440 4.8551 4.8551 k =-0.3953 0.2626 0.4746 ( 5756 PWs) bands (ev): -29.6278 -29.6278 -29.6262 -29.6262 -13.3085 -13.3085 -13.3005 -13.3005 -13.0649 -13.0649 -13.0480 -13.0480 -12.9733 -12.9733 -12.9623 -12.9623 -7.2958 -7.2958 -7.2369 -7.2369 -0.0487 -0.0487 -0.0390 -0.0390 0.6488 0.6488 0.7668 0.7668 1.6761 1.6761 1.7660 1.7660 4.5047 4.5047 4.8789 4.8789 k =-0.3837 0.2549 0.4607 ( 5758 PWs) bands (ev): -29.6279 -29.6279 -29.6260 -29.6260 -13.3090 -13.3090 -13.2993 -13.2993 -13.0661 -13.0661 -13.0473 -13.0473 -12.9738 -12.9738 -12.9618 -12.9618 -7.3029 -7.3029 -7.2308 -7.2308 -0.0391 -0.0391 -0.0291 -0.0291 0.6464 0.6464 0.7894 0.7894 1.6491 1.6491 1.7556 1.7556 4.4643 4.4643 4.9015 4.9015 k =-0.3721 0.2472 0.4467 ( 5762 PWs) bands (ev): -29.6282 -29.6282 -29.6258 -29.6258 -13.3095 -13.3095 -13.2981 -13.2981 -13.0674 -13.0674 -13.0466 -13.0466 -12.9742 -12.9742 -12.9614 -12.9614 -7.3105 -7.3105 -7.2240 -7.2240 -0.0279 -0.0279 -0.0181 -0.0181 0.6433 0.6433 0.8129 0.8129 1.6210 1.6210 1.7444 1.7444 4.4232 4.4232 4.9221 4.9221 k =-0.3605 0.2394 0.4327 ( 5746 PWs) bands (ev): -29.6283 -29.6283 -29.6256 -29.6256 -13.3100 -13.3100 -13.2968 -13.2968 -13.0686 -13.0686 -13.0459 -13.0459 -12.9746 -12.9746 -12.9610 -12.9610 -7.3186 -7.3186 -7.2168 -7.2168 -0.0153 -0.0153 -0.0060 -0.0060 0.6395 0.6395 0.8372 0.8372 1.5921 1.5921 1.7324 1.7324 4.3818 4.3818 4.9402 4.9402 k =-0.3488 0.2317 0.4188 ( 5742 PWs) bands (ev): -29.6285 -29.6285 -29.6254 -29.6254 -13.3106 -13.3106 -13.2954 -13.2954 -13.0700 -13.0700 -13.0452 -13.0452 -12.9750 -12.9750 -12.9607 -12.9607 -7.3273 -7.3273 -7.2091 -7.2091 -0.0014 -0.0014 0.0075 0.0075 0.6348 0.6348 0.8617 0.8617 1.5627 1.5627 1.7197 1.7197 4.3405 4.3405 4.9552 4.9552 k =-0.3372 0.2240 0.4048 ( 5746 PWs) bands (ev): -29.6288 -29.6288 -29.6251 -29.6251 -13.3113 -13.3113 -13.2939 -13.2939 -13.0713 -13.0713 -13.0445 -13.0445 -12.9753 -12.9753 -12.9604 -12.9604 -7.3364 -7.3364 -7.2010 -7.2010 0.0133 0.0133 0.0228 0.0228 0.6292 0.6292 0.8864 0.8864 1.5331 1.5331 1.7064 1.7064 4.2992 4.2992 4.9671 4.9671 k =-0.3256 0.2163 0.3909 ( 5742 PWs) bands (ev): -29.6290 -29.6290 -29.6249 -29.6249 -13.3119 -13.3119 -13.2924 -13.2924 -13.0727 -13.0727 -13.0438 -13.0438 -12.9756 -12.9756 -12.9601 -12.9601 -7.3459 -7.3459 -7.1924 -7.1924 0.0283 0.0283 0.0404 0.0404 0.6227 0.6227 0.9108 0.9108 1.5035 1.5035 1.6926 1.6926 4.2580 4.2580 4.9762 4.9762 k =-0.3140 0.2085 0.3769 ( 5750 PWs) bands (ev): -29.6293 -29.6293 -29.6247 -29.6247 -13.3127 -13.3127 -13.2908 -13.2908 -13.0741 -13.0741 -13.0430 -13.0430 -12.9758 -12.9758 -12.9599 -12.9599 -7.3557 -7.3557 -7.1835 -7.1835 0.0437 0.0437 0.0604 0.0604 0.6153 0.6153 0.9348 0.9348 1.4738 1.4738 1.6784 1.6784 4.2168 4.2168 4.9829 4.9829 k =-0.3023 0.2008 0.3629 ( 5758 PWs) bands (ev): -29.6296 -29.6296 -29.6244 -29.6244 -13.3134 -13.3134 -13.2892 -13.2892 -13.0755 -13.0755 -13.0422 -13.0422 -12.9761 -12.9761 -12.9597 -12.9597 -7.3658 -7.3658 -7.1743 -7.1743 0.0594 0.0594 0.0825 0.0825 0.6070 0.6070 0.9582 0.9582 1.4444 1.4444 1.6638 1.6638 4.1753 4.1753 4.9878 4.9878 k =-0.2907 0.1931 0.3490 ( 5746 PWs) bands (ev): -29.6298 -29.6298 -29.6241 -29.6241 -13.3142 -13.3142 -13.2876 -13.2876 -13.0769 -13.0769 -13.0413 -13.0413 -12.9763 -12.9763 -12.9595 -12.9595 -7.3762 -7.3762 -7.1649 -7.1649 0.0755 0.0755 0.1067 0.1067 0.5979 0.5979 0.9806 0.9806 1.4152 1.4152 1.6490 1.6490 4.1333 4.1333 4.9918 4.9918 k =-0.2791 0.1854 0.3350 ( 5748 PWs) bands (ev): -29.6301 -29.6301 -29.6239 -29.6239 -13.3150 -13.3150 -13.2859 -13.2859 -13.0784 -13.0784 -13.0404 -13.0404 -12.9766 -12.9766 -12.9593 -12.9593 -7.3867 -7.3867 -7.1552 -7.1552 0.0921 0.0921 0.1328 0.1328 0.5880 0.5880 1.0021 1.0021 1.3862 1.3862 1.6340 1.6340 4.0904 4.0904 4.9957 4.9957 k =-0.2674 0.1776 0.3211 ( 5754 PWs) bands (ev): -29.6304 -29.6304 -29.6236 -29.6236 -13.3159 -13.3159 -13.2842 -13.2842 -13.0798 -13.0798 -13.0394 -13.0394 -12.9769 -12.9769 -12.9591 -12.9591 -7.3974 -7.3974 -7.1453 -7.1453 0.1091 0.1091 0.1608 0.1608 0.5774 0.5774 1.0225 1.0225 1.3575 1.3575 1.6189 1.6189 4.0461 4.0461 5.0003 5.0003 k =-0.2558 0.1699 0.3071 ( 5756 PWs) bands (ev): -29.6306 -29.6306 -29.6233 -29.6233 -13.3168 -13.3168 -13.2825 -13.2825 -13.0813 -13.0813 -13.0384 -13.0384 -12.9772 -12.9772 -12.9590 -12.9590 -7.4081 -7.4081 -7.1354 -7.1354 0.1265 0.1265 0.1905 0.1905 0.5662 0.5662 1.0417 1.0417 1.3290 1.3290 1.6038 1.6038 3.9999 3.9999 5.0064 5.0064 k =-0.2442 0.1622 0.2931 ( 5748 PWs) bands (ev): -29.6309 -29.6309 -29.6231 -29.6231 -13.3177 -13.3177 -13.2807 -13.2807 -13.0827 -13.0827 -13.0373 -13.0373 -12.9775 -12.9775 -12.9588 -12.9588 -7.4189 -7.4189 -7.1253 -7.1253 0.1441 0.1441 0.2219 0.2219 0.5547 0.5547 1.0597 1.0597 1.3007 1.3007 1.5887 1.5887 3.9514 3.9514 5.0147 5.0147 k =-0.2326 0.1545 0.2792 ( 5758 PWs) bands (ev): -29.6312 -29.6312 -29.6228 -29.6228 -13.3186 -13.3186 -13.2790 -13.2790 -13.0841 -13.0841 -13.0362 -13.0362 -12.9779 -12.9779 -12.9586 -12.9586 -7.4295 -7.4295 -7.1153 -7.1153 0.1620 0.1620 0.2546 0.2546 0.5429 0.5429 1.0766 1.0766 1.2727 1.2727 1.5739 1.5739 3.9003 3.9003 5.0258 5.0258 k =-0.2209 0.1467 0.2652 ( 5754 PWs) bands (ev): -29.6315 -29.6315 -29.6225 -29.6225 -13.3195 -13.3195 -13.2774 -13.2774 -13.0855 -13.0855 -13.0350 -13.0350 -12.9784 -12.9784 -12.9585 -12.9585 -7.4401 -7.4401 -7.1053 -7.1053 0.1800 0.1800 0.2887 0.2887 0.5309 0.5309 1.0926 1.0926 1.2448 1.2448 1.5592 1.5592 3.8463 3.8463 5.0399 5.0399 k =-0.2093 0.1390 0.2513 ( 5750 PWs) bands (ev): -29.6317 -29.6317 -29.6222 -29.6222 -13.3204 -13.3204 -13.2757 -13.2757 -13.0868 -13.0868 -13.0338 -13.0338 -12.9788 -12.9788 -12.9583 -12.9583 -7.4505 -7.4505 -7.0954 -7.0954 0.1980 0.1980 0.3237 0.3237 0.5190 0.5190 1.1077 1.1077 1.2172 1.2172 1.5448 1.5448 3.7893 3.7893 5.0575 5.0575 k =-0.1977 0.1313 0.2373 ( 5754 PWs) bands (ev): -29.6320 -29.6320 -29.6220 -29.6220 -13.3213 -13.3213 -13.2741 -13.2741 -13.0882 -13.0882 -13.0325 -13.0325 -12.9794 -12.9794 -12.9581 -12.9581 -7.4607 -7.4607 -7.0856 -7.0856 0.2160 0.2160 0.3596 0.3596 0.5074 0.5074 1.1221 1.1221 1.1898 1.1898 1.5308 1.5308 3.7293 3.7293 5.0635 5.0635 k =-0.1860 0.1236 0.2233 ( 5744 PWs) bands (ev): -29.6322 -29.6322 -29.6217 -29.6217 -13.3223 -13.3223 -13.2725 -13.2725 -13.0894 -13.0894 -13.0312 -13.0312 -12.9800 -12.9800 -12.9579 -12.9579 -7.4707 -7.4707 -7.0760 -7.0760 0.2337 0.2337 0.3959 0.3959 0.4960 0.4960 1.1361 1.1361 1.1627 1.1627 1.5173 1.5173 3.6665 3.6665 5.0215 5.0215 k =-0.1744 0.1159 0.2094 ( 5734 PWs) bands (ev): -29.6325 -29.6325 -29.6214 -29.6214 -13.3231 -13.3231 -13.2710 -13.2710 -13.0907 -13.0907 -13.0298 -13.0298 -12.9806 -12.9806 -12.9577 -12.9577 -7.4803 -7.4803 -7.0667 -7.0667 0.2512 0.2512 0.4322 0.4322 0.4852 0.4852 1.1358 1.1358 1.1503 1.1503 1.5042 1.5042 3.6012 3.6012 4.9799 4.9799 k =-0.1628 0.1081 0.1954 ( 5734 PWs) bands (ev): -29.6327 -29.6327 -29.6212 -29.6212 -13.3240 -13.3240 -13.2695 -13.2695 -13.0918 -13.0918 -13.0284 -13.0284 -12.9813 -12.9813 -12.9575 -12.9575 -7.4895 -7.4895 -7.0578 -7.0578 0.2683 0.2683 0.4676 0.4676 0.4756 0.4756 1.1097 1.1097 1.1644 1.1644 1.4917 1.4917 3.5339 3.5339 4.9394 4.9394 k =-0.1512 0.1004 0.1815 ( 5730 PWs) bands (ev): -29.6329 -29.6329 -29.6210 -29.6210 -13.3249 -13.3249 -13.2681 -13.2681 -13.0930 -13.0930 -13.0269 -13.0269 -12.9820 -12.9820 -12.9574 -12.9574 -7.4983 -7.4983 -7.0491 -7.0491 0.2849 0.2849 0.4650 0.4650 0.5040 0.5040 1.0840 1.0840 1.1792 1.1792 1.4799 1.4799 3.4651 3.4651 4.9003 4.9003 k =-0.1395 0.0927 0.1675 ( 5729 PWs) bands (ev): -29.6332 -29.6332 -29.6207 -29.6207 -13.3257 -13.3257 -13.2668 -13.2668 -13.0940 -13.0940 -13.0254 -13.0254 -12.9828 -12.9828 -12.9572 -12.9572 -7.5067 -7.5067 -7.0409 -7.0409 0.3008 0.3008 0.4563 0.4563 0.5382 0.5382 1.0592 1.0592 1.1949 1.1949 1.4687 1.4687 3.3956 3.3956 4.8627 4.8627 k =-0.1279 0.0850 0.1536 ( 5723 PWs) bands (ev): -29.6333 -29.6333 -29.6205 -29.6205 -13.3265 -13.3265 -13.2656 -13.2656 -13.0950 -13.0950 -13.0240 -13.0240 -12.9837 -12.9837 -12.9570 -12.9570 -7.5146 -7.5146 -7.0332 -7.0332 0.3160 0.3160 0.4484 0.4484 0.5706 0.5706 1.0352 1.0352 1.2118 1.2118 1.4583 1.4583 3.3259 3.3259 4.8269 4.8269 k =-0.1163 0.0772 0.1396 ( 5733 PWs) bands (ev): -29.6336 -29.6336 -29.6204 -29.6204 -13.3272 -13.3272 -13.2644 -13.2644 -13.0960 -13.0960 -13.0225 -13.0225 -12.9845 -12.9845 -12.9568 -12.9568 -7.5219 -7.5219 -7.0259 -7.0259 0.3302 0.3302 0.4413 0.4413 0.6010 0.6010 1.0124 1.0124 1.2300 1.2300 1.4487 1.4487 3.2569 3.2569 4.7932 4.7932 k =-0.1047 0.0695 0.1256 ( 5745 PWs) bands (ev): -29.6338 -29.6338 -29.6202 -29.6202 -13.3279 -13.3279 -13.2634 -13.2634 -13.0968 -13.0968 -13.0211 -13.0211 -12.9854 -12.9854 -12.9567 -12.9567 -7.5286 -7.5286 -7.0192 -7.0192 0.3433 0.3433 0.4353 0.4353 0.6288 0.6288 0.9908 0.9908 1.2496 1.2496 1.4399 1.4399 3.1895 3.1895 4.7619 4.7619 k =-0.0930 0.0618 0.1117 ( 5751 PWs) bands (ev): -29.6339 -29.6339 -29.6200 -29.6200 -13.3286 -13.3286 -13.2625 -13.2625 -13.0976 -13.0976 -13.0197 -13.0197 -12.9863 -12.9863 -12.9565 -12.9565 -7.5347 -7.5347 -7.0131 -7.0131 0.3552 0.3552 0.4302 0.4302 0.6537 0.6537 0.9708 0.9708 1.2704 1.2704 1.4320 1.4320 3.1246 3.1246 4.7331 4.7331 k =-0.0814 0.0541 0.0977 ( 5747 PWs) bands (ev): -29.6341 -29.6341 -29.6199 -29.6199 -13.3291 -13.3291 -13.2616 -13.2616 -13.0983 -13.0983 -13.0183 -13.0183 -12.9872 -12.9872 -12.9564 -12.9564 -7.5402 -7.5402 -7.0076 -7.0076 0.3656 0.3656 0.4263 0.4263 0.6754 0.6754 0.9525 0.9525 1.2919 1.2919 1.4251 1.4251 3.0631 3.0631 4.7071 4.7071 k =-0.0698 0.0463 0.0838 ( 5763 PWs) bands (ev): -29.6342 -29.6342 -29.6198 -29.6198 -13.3296 -13.3296 -13.2609 -13.2609 -13.0989 -13.0989 -13.0171 -13.0171 -12.9881 -12.9881 -12.9562 -12.9562 -7.5450 -7.5450 -7.0028 -7.0028 0.3745 0.3745 0.4235 0.4235 0.6941 0.6941 0.9361 0.9361 1.3136 1.3136 1.4194 1.4194 3.0062 3.0062 4.6841 4.6841 k =-0.0581 0.0386 0.0698 ( 5771 PWs) bands (ev): -29.6343 -29.6343 -29.6197 -29.6197 -13.3301 -13.3301 -13.2602 -13.2602 -13.0994 -13.0994 -13.0159 -13.0159 -12.9889 -12.9889 -12.9561 -12.9561 -7.5491 -7.5491 -6.9987 -6.9987 0.3814 0.3814 0.4219 0.4219 0.7095 0.7095 0.9218 0.9218 1.3343 1.3343 1.4149 1.4149 2.9550 2.9550 4.6643 4.6643 k =-0.0465 0.0309 0.0558 ( 5769 PWs) bands (ev): -29.6344 -29.6344 -29.6196 -29.6196 -13.3304 -13.3304 -13.2597 -13.2597 -13.0998 -13.0998 -13.0148 -13.0148 -12.9897 -12.9897 -12.9560 -12.9560 -7.5525 -7.5525 -6.9953 -6.9953 0.3865 0.3865 0.4214 0.4214 0.7218 0.7218 0.9097 0.9097 1.3528 1.3528 1.4120 1.4120 2.9107 2.9107 4.6478 4.6478 k =-0.0349 0.0232 0.0419 ( 5777 PWs) bands (ev): -29.6345 -29.6345 -29.6196 -29.6196 -13.3307 -13.3307 -13.2593 -13.2593 -13.1002 -13.1002 -13.0140 -13.0140 -12.9903 -12.9903 -12.9560 -12.9560 -7.5551 -7.5551 -6.9926 -6.9926 0.3897 0.3897 0.4219 0.4219 0.7312 0.7312 0.9002 0.9002 1.3674 1.3674 1.4111 1.4111 2.8747 2.8747 4.6349 4.6349 k =-0.0233 0.0154 0.0279 ( 5773 PWs) bands (ev): -29.6346 -29.6346 -29.6195 -29.6195 -13.3309 -13.3309 -13.2590 -13.2590 -13.1004 -13.1004 -13.0133 -13.0133 -12.9908 -12.9908 -12.9559 -12.9559 -7.5570 -7.5570 -6.9907 -6.9907 0.3916 0.3916 0.4228 0.4228 0.7378 0.7378 0.8932 0.8932 1.3768 1.3768 1.4124 1.4124 2.8479 2.8479 4.6256 4.6256 k =-0.0116 0.0077 0.0140 ( 5757 PWs) bands (ev): -29.6346 -29.6346 -29.6194 -29.6194 -13.3310 -13.3310 -13.2588 -13.2588 -13.1005 -13.1005 -13.0129 -13.0129 -12.9911 -12.9911 -12.9559 -12.9559 -7.5582 -7.5582 -6.9895 -6.9895 0.3925 0.3925 0.4236 0.4236 0.7417 0.7417 0.8890 0.8890 1.3813 1.3813 1.4148 1.4148 2.8314 2.8314 4.6199 4.6199 k = 0.0000 0.0000 0.0000 ( 5745 PWs) bands (ev): -29.6346 -29.6346 -29.6194 -29.6194 -13.3311 -13.3311 -13.2587 -13.2587 -13.1006 -13.1006 -13.0128 -13.0128 -12.9912 -12.9912 -12.9559 -12.9559 -7.5586 -7.5586 -6.9891 -6.9891 0.3928 0.3928 0.4239 0.4239 0.7430 0.7430 0.8876 0.8876 1.3826 1.3826 1.4160 1.4160 2.8259 2.8259 4.6181 4.6181 k = 0.0000 0.0000 0.0000 ( 5745 PWs) bands (ev): -29.6346 -29.6346 -29.6194 -29.6194 -13.3311 -13.3311 -13.2587 -13.2587 -13.1006 -13.1006 -13.0128 -13.0128 -12.9912 -12.9912 -12.9559 -12.9559 -7.5586 -7.5586 -6.9891 -6.9891 0.3928 0.3928 0.4239 0.4239 0.7430 0.7430 0.8876 0.8876 1.3826 1.3826 1.4160 1.4160 2.8259 2.8259 4.6181 4.6181 k = 0.0109 0.0165-0.0000 ( 5761 PWs) bands (ev): -29.6346 -29.6346 -29.6194 -29.6194 -13.3311 -13.3311 -13.2588 -13.2588 -13.1005 -13.1005 -13.0128 -13.0128 -12.9912 -12.9912 -12.9559 -12.9559 -7.5582 -7.5582 -6.9892 -6.9892 0.3919 0.3919 0.4229 0.4229 0.7418 0.7418 0.8841 0.8841 1.3832 1.3832 1.4166 1.4166 2.8309 2.8309 4.6194 4.6194 k = 0.0219 0.0330-0.0000 ( 5753 PWs) bands (ev): -29.6345 -29.6345 -29.6194 -29.6194 -13.3310 -13.3310 -13.2589 -13.2589 -13.1004 -13.1004 -13.0130 -13.0130 -12.9911 -12.9911 -12.9560 -12.9560 -7.5570 -7.5570 -6.9893 -6.9893 0.3892 0.3892 0.4199 0.4199 0.7383 0.7383 0.8737 0.8737 1.3852 1.3852 1.4183 1.4183 2.8459 2.8459 4.6234 4.6234 k = 0.0328 0.0494-0.0000 ( 5761 PWs) bands (ev): -29.6345 -29.6345 -29.6195 -29.6195 -13.3310 -13.3310 -13.2592 -13.2592 -13.1003 -13.1003 -13.0132 -13.0132 -12.9910 -12.9910 -12.9561 -12.9561 -7.5551 -7.5551 -6.9895 -6.9895 0.3847 0.3847 0.4151 0.4151 0.7325 0.7325 0.8568 0.8568 1.3885 1.3885 1.4212 1.4212 2.8704 2.8704 4.6300 4.6300 k = 0.0438 0.0659-0.0000 ( 5757 PWs) bands (ev): -29.6345 -29.6345 -29.6195 -29.6195 -13.3309 -13.3309 -13.2595 -13.2595 -13.1000 -13.1000 -13.0135 -13.0135 -12.9908 -12.9908 -12.9563 -12.9563 -7.5525 -7.5525 -6.9898 -6.9898 0.3785 0.3785 0.4083 0.4083 0.7246 0.7246 0.8340 0.8340 1.3930 1.3930 1.4253 1.4253 2.9039 2.9039 4.6393 4.6393 k = 0.0547 0.0824-0.0000 ( 5737 PWs) bands (ev): -29.6344 -29.6344 -29.6195 -29.6195 -13.3308 -13.3308 -13.2599 -13.2599 -13.0997 -13.0997 -13.0139 -13.0139 -12.9905 -12.9905 -12.9566 -12.9566 -7.5491 -7.5491 -6.9902 -6.9902 0.3707 0.3707 0.3999 0.3999 0.7148 0.7148 0.8062 0.8062 1.3988 1.3988 1.4303 1.4303 2.9454 2.9454 4.6513 4.6513 k = 0.0657 0.0989-0.0000 ( 5733 PWs) bands (ev): -29.6344 -29.6344 -29.6196 -29.6196 -13.3307 -13.3307 -13.2604 -13.2604 -13.0993 -13.0993 -13.0144 -13.0144 -12.9902 -12.9902 -12.9569 -12.9569 -7.5451 -7.5451 -6.9908 -6.9908 0.3614 0.3614 0.3898 0.3898 0.7033 0.7033 0.7742 0.7742 1.4056 1.4056 1.4364 1.4364 2.9942 2.9942 4.6659 4.6659 k = 0.0766 0.1153-0.0000 ( 5733 PWs) bands (ev): -29.6343 -29.6343 -29.6196 -29.6196 -13.3306 -13.3306 -13.2609 -13.2609 -13.0988 -13.0988 -13.0149 -13.0149 -12.9899 -12.9899 -12.9573 -12.9573 -7.5404 -7.5404 -6.9915 -6.9915 0.3508 0.3508 0.3782 0.3782 0.6905 0.6905 0.7389 0.7389 1.4134 1.4134 1.4433 1.4433 3.0494 3.0494 4.6831 4.6831 k = 0.0876 0.1318-0.0000 ( 5725 PWs) bands (ev): -29.6342 -29.6342 -29.6197 -29.6197 -13.3304 -13.3304 -13.2616 -13.2616 -13.0983 -13.0983 -13.0155 -13.0155 -12.9895 -12.9895 -12.9577 -12.9577 -7.5351 -7.5351 -6.9924 -6.9924 0.3389 0.3389 0.3653 0.3653 0.6766 0.6766 0.7013 0.7013 1.4221 1.4221 1.4511 1.4511 3.1101 3.1101 4.7030 4.7030 k = 0.0985 0.1483-0.0000 ( 5721 PWs) bands (ev): -29.6341 -29.6341 -29.6197 -29.6197 -13.3302 -13.3302 -13.2623 -13.2623 -13.0977 -13.0977 -13.0162 -13.0162 -12.9892 -12.9892 -12.9581 -12.9581 -7.5293 -7.5293 -6.9936 -6.9936 0.3258 0.3258 0.3513 0.3513 0.6619 0.6619 0.6621 0.6621 1.4317 1.4317 1.4596 1.4596 3.1755 3.1755 4.7255 4.7255 k = 0.1094 0.1648-0.0000 ( 5717 PWs) bands (ev): -29.6340 -29.6340 -29.6198 -29.6198 -13.3300 -13.3300 -13.2631 -13.2631 -13.0970 -13.0970 -13.0169 -13.0169 -12.9887 -12.9887 -12.9586 -12.9586 -7.5229 -7.5229 -6.9950 -6.9950 0.3119 0.3119 0.3363 0.3363 0.6221 0.6221 0.6469 0.6469 1.4419 1.4419 1.4688 1.4688 3.2450 3.2450 4.7507 4.7507 k = 0.1204 0.1812-0.0000 ( 5701 PWs) bands (ev): -29.6339 -29.6339 -29.6199 -29.6199 -13.3298 -13.3298 -13.2640 -13.2640 -13.0963 -13.0963 -13.0177 -13.0177 -12.9883 -12.9883 -12.9591 -12.9591 -7.5161 -7.5161 -6.9967 -6.9967 0.2970 0.2970 0.3204 0.3204 0.5819 0.5819 0.6317 0.6317 1.4528 1.4528 1.4786 1.4786 3.3178 3.3178 4.7784 4.7784 k = 0.1313 0.1977-0.0000 ( 5685 PWs) bands (ev): -29.6338 -29.6338 -29.6199 -29.6199 -13.3295 -13.3295 -13.2649 -13.2649 -13.0955 -13.0955 -13.0185 -13.0185 -12.9878 -12.9878 -12.9596 -12.9596 -7.5088 -7.5088 -6.9987 -6.9987 0.2815 0.2815 0.3038 0.3038 0.5423 0.5423 0.6169 0.6169 1.4643 1.4643 1.4889 1.4889 3.3935 3.3935 4.8088 4.8088 k = 0.1423 0.2142-0.0000 ( 5693 PWs) bands (ev): -29.6337 -29.6337 -29.6201 -29.6201 -13.3292 -13.3292 -13.2659 -13.2659 -13.0947 -13.0947 -13.0194 -13.0194 -12.9873 -12.9873 -12.9602 -12.9602 -7.5013 -7.5013 -7.0011 -7.0011 0.2655 0.2655 0.2866 0.2866 0.5037 0.5037 0.6026 0.6026 1.4762 1.4762 1.4996 1.4996 3.4715 3.4715 4.8417 4.8417 k = 0.1532 0.2307-0.0000 ( 5693 PWs) bands (ev): -29.6336 -29.6336 -29.6202 -29.6202 -13.3289 -13.3289 -13.2669 -13.2669 -13.0938 -13.0938 -13.0202 -13.0202 -12.9867 -12.9867 -12.9607 -12.9607 -7.4934 -7.4934 -7.0039 -7.0039 0.2490 0.2490 0.2691 0.2691 0.4666 0.4666 0.5892 0.5892 1.4884 1.4884 1.5108 1.5108 3.5513 3.5513 4.8773 4.8773 k = 0.1642 0.2471-0.0000 ( 5693 PWs) bands (ev): -29.6335 -29.6335 -29.6203 -29.6203 -13.3286 -13.3286 -13.2680 -13.2680 -13.0929 -13.0929 -13.0211 -13.0211 -12.9862 -12.9862 -12.9613 -12.9613 -7.4854 -7.4854 -7.0071 -7.0071 0.2323 0.2323 0.2512 0.2512 0.4314 0.4314 0.5769 0.5769 1.5010 1.5010 1.5223 1.5223 3.6327 3.6327 4.9153 4.9153 k = 0.1751 0.2636-0.0000 ( 5705 PWs) bands (ev): -29.6333 -29.6333 -29.6205 -29.6205 -13.3283 -13.3283 -13.2691 -13.2691 -13.0920 -13.0920 -13.0221 -13.0221 -12.9857 -12.9857 -12.9618 -12.9618 -7.4771 -7.4771 -7.0107 -7.0107 0.2154 0.2154 0.2332 0.2332 0.3985 0.3985 0.5661 0.5661 1.5139 1.5139 1.5341 1.5341 3.7153 3.7153 4.9560 4.9560 k = 0.1860 0.2801-0.0000 ( 5705 PWs) bands (ev): -29.6332 -29.6332 -29.6206 -29.6206 -13.3279 -13.3279 -13.2703 -13.2703 -13.0910 -13.0910 -13.0230 -13.0230 -12.9851 -12.9851 -12.9623 -12.9623 -7.4688 -7.4688 -7.0148 -7.0148 0.1984 0.1984 0.2152 0.2152 0.3681 0.3681 0.5568 0.5568 1.5270 1.5270 1.5461 1.5461 3.7987 3.7987 4.9991 4.9991 k = 0.1970 0.2966-0.0000 ( 5693 PWs) bands (ev): -29.6330 -29.6330 -29.6207 -29.6207 -13.3275 -13.3275 -13.2715 -13.2715 -13.0900 -13.0900 -13.0240 -13.0240 -12.9845 -12.9845 -12.9628 -12.9628 -7.4603 -7.4603 -7.0194 -7.0194 0.1814 0.1814 0.1972 0.1972 0.3405 0.3405 0.5494 0.5494 1.5402 1.5402 1.5583 1.5583 3.8827 3.8827 5.0448 5.0448 k = 0.2079 0.3131-0.0000 ( 5713 PWs) bands (ev): -29.6329 -29.6329 -29.6209 -29.6209 -13.3271 -13.3271 -13.2727 -13.2727 -13.0889 -13.0889 -13.0250 -13.0250 -12.9839 -12.9839 -12.9633 -12.9633 -7.4519 -7.4519 -7.0246 -7.0246 0.1645 0.1645 0.1794 0.1794 0.3160 0.3160 0.5438 0.5438 1.5536 1.5536 1.5707 1.5707 3.9670 3.9670 5.0930 5.0930 k = 0.2189 0.3295-0.0000 ( 5729 PWs) bands (ev): -29.6327 -29.6327 -29.6211 -29.6211 -13.3266 -13.3266 -13.2740 -13.2740 -13.0879 -13.0879 -13.0260 -13.0260 -12.9832 -12.9832 -12.9637 -12.9637 -7.4435 -7.4435 -7.0302 -7.0302 0.1479 0.1479 0.1618 0.1618 0.2946 0.2946 0.5404 0.5404 1.5671 1.5671 1.5833 1.5833 4.0513 4.0513 5.1436 5.1436 k = 0.2298 0.3460-0.0000 ( 5729 PWs) bands (ev): -29.6326 -29.6326 -29.6213 -29.6213 -13.3261 -13.3261 -13.2753 -13.2753 -13.0867 -13.0867 -13.0270 -13.0270 -12.9826 -12.9826 -12.9641 -12.9641 -7.4353 -7.4353 -7.0363 -7.0363 0.1315 0.1315 0.1445 0.1445 0.2765 0.2765 0.5390 0.5390 1.5807 1.5807 1.5959 1.5959 4.1354 4.1354 5.1966 5.1966 k = 0.2408 0.3625-0.0000 ( 5729 PWs) bands (ev): -29.6324 -29.6324 -29.6215 -29.6215 -13.3256 -13.3256 -13.2765 -13.2765 -13.0856 -13.0856 -13.0281 -13.0281 -12.9819 -12.9819 -12.9645 -12.9645 -7.4271 -7.4271 -7.0429 -7.0429 0.1155 0.1155 0.1277 0.1277 0.2619 0.2619 0.5398 0.5398 1.5942 1.5942 1.6086 1.6086 4.2189 4.2189 5.2521 5.2521 k = 0.2517 0.3790-0.0000 ( 5737 PWs) bands (ev): -29.6322 -29.6322 -29.6217 -29.6217 -13.3251 -13.3251 -13.2779 -13.2779 -13.0844 -13.0844 -13.0291 -13.0291 -12.9812 -12.9812 -12.9649 -12.9649 -7.4191 -7.4191 -7.0501 -7.0501 0.0998 0.0998 0.1113 0.1113 0.2508 0.2508 0.5427 0.5427 1.6078 1.6078 1.6213 1.6213 4.3015 4.3015 5.3099 5.3099 k = 0.2627 0.3954-0.0000 ( 5745 PWs) bands (ev): -29.6321 -29.6321 -29.6218 -29.6218 -13.3245 -13.3245 -13.2792 -13.2792 -13.0833 -13.0833 -13.0302 -13.0302 -12.9805 -12.9805 -12.9652 -12.9652 -7.4112 -7.4112 -7.0577 -7.0577 0.0847 0.0847 0.0953 0.0953 0.2431 0.2431 0.5477 0.5477 1.6213 1.6213 1.6340 1.6340 4.3827 4.3827 5.3701 5.3701 k = 0.2736 0.4119-0.0000 ( 5729 PWs) bands (ev): -29.6319 -29.6319 -29.6220 -29.6220 -13.3239 -13.3239 -13.2805 -13.2805 -13.0820 -13.0820 -13.0312 -13.0312 -12.9798 -12.9798 -12.9655 -12.9655 -7.4036 -7.4036 -7.0658 -7.0658 0.0700 0.0700 0.0800 0.0800 0.2391 0.2391 0.5546 0.5546 1.6347 1.6347 1.6466 1.6466 4.4622 4.4622 5.4326 5.4326 k = 0.2845 0.4284-0.0000 ( 5737 PWs) bands (ev): -29.6317 -29.6317 -29.6222 -29.6222 -13.3233 -13.3233 -13.2818 -13.2818 -13.0808 -13.0808 -13.0323 -13.0323 -12.9791 -12.9791 -12.9657 -12.9657 -7.3961 -7.3961 -7.0743 -7.0743 0.0559 0.0559 0.0652 0.0652 0.2386 0.2386 0.5634 0.5634 1.6481 1.6481 1.6592 1.6592 4.5392 4.5392 5.4973 5.4973 k = 0.2955 0.4449-0.0000 ( 5730 PWs) bands (ev): -29.6315 -29.6315 -29.6224 -29.6224 -13.3227 -13.3227 -13.2831 -13.2831 -13.0796 -13.0796 -13.0333 -13.0333 -12.9784 -12.9784 -12.9659 -12.9659 -7.3889 -7.3889 -7.0832 -7.0832 0.0423 0.0423 0.0510 0.0510 0.2415 0.2415 0.5737 0.5737 1.6612 1.6612 1.6717 1.6717 4.6130 4.6130 5.4899 5.4899 k = 0.3064 0.4613-0.0000 ( 5746 PWs) bands (ev): -29.6313 -29.6313 -29.6226 -29.6226 -13.3220 -13.3220 -13.2845 -13.2845 -13.0783 -13.0783 -13.0344 -13.0344 -12.9776 -12.9776 -12.9661 -12.9661 -7.3819 -7.3819 -7.0924 -7.0924 0.0294 0.0294 0.0375 0.0375 0.2478 0.2478 0.5855 0.5855 1.6742 1.6742 1.6839 1.6839 4.6829 4.6829 5.4093 5.4093 k = 0.3174 0.4778-0.0000 ( 5738 PWs) bands (ev): -29.6310 -29.6310 -29.6228 -29.6228 -13.3213 -13.3213 -13.2858 -13.2858 -13.0771 -13.0771 -13.0355 -13.0355 -12.9769 -12.9769 -12.9662 -12.9662 -7.3751 -7.3751 -7.1020 -7.1020 0.0171 0.0171 0.0246 0.0246 0.2574 0.2574 0.5985 0.5985 1.6869 1.6869 1.6960 1.6960 4.7477 4.7477 5.3303 5.3303 k = 0.3283 0.4943-0.0000 ( 5766 PWs) bands (ev): -29.6309 -29.6309 -29.6231 -29.6231 -13.3206 -13.3206 -13.2871 -13.2871 -13.0758 -13.0758 -13.0366 -13.0366 -12.9762 -12.9762 -12.9663 -12.9663 -7.3684 -7.3684 -7.1118 -7.1118 0.0055 0.0055 0.0125 0.0125 0.2701 0.2701 0.6123 0.6123 1.6993 1.6993 1.7078 1.7078 4.8063 4.8063 5.2536 5.2536 k = 0.3393 0.5108-0.0000 ( 5766 PWs) bands (ev): -29.6306 -29.6306 -29.6233 -29.6233 -13.3198 -13.3198 -13.2884 -13.2884 -13.0745 -13.0745 -13.0377 -13.0377 -12.9755 -12.9755 -12.9664 -12.9664 -7.3619 -7.3619 -7.1219 -7.1219 -0.0054 -0.0054 0.0010 0.0010 0.2857 0.2857 0.6265 0.6265 1.7114 1.7114 1.7193 1.7193 4.8573 4.8573 5.1798 5.1798 k = 0.3502 0.5272-0.0000 ( 5762 PWs) bands (ev): -29.6304 -29.6304 -29.6235 -29.6235 -13.3190 -13.3190 -13.2897 -13.2897 -13.0732 -13.0732 -13.0388 -13.0388 -12.9748 -12.9748 -12.9665 -12.9665 -7.3556 -7.3556 -7.1321 -7.1321 -0.0157 -0.0157 -0.0098 -0.0098 0.3041 0.3041 0.6409 0.6409 1.7231 1.7231 1.7303 1.7303 4.8995 4.8995 5.1094 5.1094 k = 0.3612 0.5437-0.0000 ( 5758 PWs) bands (ev): -29.6302 -29.6302 -29.6238 -29.6238 -13.3182 -13.3182 -13.2910 -13.2910 -13.0719 -13.0719 -13.0399 -13.0399 -12.9741 -12.9741 -12.9665 -12.9665 -7.3494 -7.3494 -7.1424 -7.1424 -0.0252 -0.0252 -0.0198 -0.0198 0.3249 0.3249 0.6551 0.6551 1.7343 1.7343 1.7410 1.7410 4.9317 4.9317 5.0430 5.0430 k = 0.3721 0.5602-0.0000 ( 5750 PWs) bands (ev): -29.6299 -29.6299 -29.6240 -29.6240 -13.3174 -13.3174 -13.2922 -13.2922 -13.0706 -13.0706 -13.0411 -13.0411 -12.9734 -12.9734 -12.9665 -12.9665 -7.3432 -7.3432 -7.1528 -7.1528 -0.0341 -0.0341 -0.0291 -0.0291 0.3479 0.3479 0.6685 0.6685 1.7450 1.7450 1.7511 1.7511 4.9531 4.9531 4.9812 4.9812 k = 0.3830 0.5767-0.0000 ( 5758 PWs) bands (ev): -29.6297 -29.6297 -29.6243 -29.6243 -13.3166 -13.3166 -13.2935 -13.2935 -13.0692 -13.0692 -13.0422 -13.0422 -12.9728 -12.9728 -12.9666 -12.9666 -7.3371 -7.3371 -7.1632 -7.1632 -0.0422 -0.0422 -0.0377 -0.0377 0.3729 0.3729 0.6808 0.6808 1.7552 1.7552 1.7607 1.7607 4.9246 4.9246 4.9634 4.9634 k = 0.3940 0.5932-0.0000 ( 5758 PWs) bands (ev): -29.6294 -29.6294 -29.6245 -29.6245 -13.3157 -13.3157 -13.2947 -13.2947 -13.0679 -13.0679 -13.0434 -13.0434 -12.9721 -12.9721 -12.9666 -12.9666 -7.3310 -7.3310 -7.1736 -7.1736 -0.0495 -0.0495 -0.0455 -0.0455 0.3993 0.3993 0.6916 0.6916 1.7647 1.7647 1.7697 1.7697 4.8736 4.8736 4.9631 4.9631 k = 0.4049 0.6096-0.0000 ( 5746 PWs) bands (ev): -29.6292 -29.6292 -29.6247 -29.6247 -13.3148 -13.3148 -13.2960 -13.2960 -13.0666 -13.0666 -13.0445 -13.0445 -12.9715 -12.9715 -12.9666 -12.9666 -7.3248 -7.3248 -7.1838 -7.1838 -0.0561 -0.0561 -0.0526 -0.0526 0.4270 0.4270 0.7004 0.7004 1.7735 1.7735 1.7779 1.7779 4.8288 4.8288 4.9533 4.9533 k = 0.4159 0.6261-0.0000 ( 5734 PWs) bands (ev): -29.6289 -29.6289 -29.6250 -29.6250 -13.3138 -13.3138 -13.2972 -13.2972 -13.0652 -13.0652 -13.0457 -13.0457 -12.9709 -12.9709 -12.9666 -12.9666 -7.3186 -7.3186 -7.1940 -7.1940 -0.0620 -0.0620 -0.0589 -0.0589 0.4555 0.4555 0.7069 0.7069 1.7815 1.7815 1.7854 1.7854 4.7905 4.7905 4.9355 4.9355 k = 0.4268 0.6426-0.0000 ( 5738 PWs) bands (ev): -29.6286 -29.6286 -29.6252 -29.6252 -13.3129 -13.3129 -13.2984 -13.2984 -13.0639 -13.0639 -13.0469 -13.0469 -12.9704 -12.9704 -12.9667 -12.9667 -7.3122 -7.3122 -7.2040 -7.2040 -0.0672 -0.0672 -0.0645 -0.0645 0.4843 0.4843 0.7107 0.7107 1.7888 1.7888 1.7922 1.7922 4.7591 4.7591 4.9117 4.9117 k = 0.4378 0.6591-0.0000 ( 5746 PWs) bands (ev): -29.6284 -29.6284 -29.6255 -29.6255 -13.3119 -13.3119 -13.2996 -13.2996 -13.0626 -13.0626 -13.0481 -13.0481 -12.9699 -12.9699 -12.9668 -12.9668 -7.3057 -7.3057 -7.2138 -7.2138 -0.0716 -0.0716 -0.0693 -0.0693 0.5132 0.5132 0.7116 0.7116 1.7951 1.7951 1.7980 1.7980 4.7348 4.7348 4.8838 4.8838 k = 0.4487 0.6755-0.0000 ( 5762 PWs) bands (ev): -29.6282 -29.6282 -29.6258 -29.6258 -13.3110 -13.3110 -13.3008 -13.3008 -13.0613 -13.0613 -13.0493 -13.0493 -12.9694 -12.9694 -12.9669 -12.9669 -7.2990 -7.2990 -7.2233 -7.2233 -0.0753 -0.0753 -0.0734 -0.0734 0.5415 0.5415 0.7093 0.7093 1.8006 1.8006 1.8030 1.8030 4.7177 4.7177 4.8537 4.8537 k = 0.4597 0.6920-0.0000 ( 5778 PWs) bands (ev): -29.6279 -29.6279 -29.6261 -29.6261 -13.3100 -13.3100 -13.3020 -13.3020 -13.0600 -13.0600 -13.0506 -13.0506 -12.9690 -12.9690 -12.9670 -12.9670 -7.2921 -7.2921 -7.2326 -7.2326 -0.0782 -0.0782 -0.0767 -0.0767 0.5689 0.5689 0.7037 0.7037 1.8051 1.8051 1.8070 1.8070 4.7079 4.7079 4.8232 4.8232 k = 0.4706 0.7085-0.0000 ( 5778 PWs) bands (ev): -29.6277 -29.6277 -29.6263 -29.6263 -13.3089 -13.3089 -13.3031 -13.3031 -13.0587 -13.0587 -13.0518 -13.0518 -12.9686 -12.9686 -12.9672 -12.9672 -7.2850 -7.2850 -7.2416 -7.2416 -0.0804 -0.0804 -0.0793 -0.0793 0.5949 0.5949 0.6947 0.6947 1.8086 1.8086 1.8100 1.8100 4.7053 4.7053 4.7938 4.7938 k = 0.4706 0.7085-0.0000 ( 5778 PWs) bands (ev): -29.6277 -29.6277 -29.6263 -29.6263 -13.3089 -13.3089 -13.3031 -13.3031 -13.0587 -13.0587 -13.0518 -13.0518 -12.9686 -12.9686 -12.9672 -12.9672 -7.2850 -7.2850 -7.2416 -7.2416 -0.0804 -0.0804 -0.0793 -0.0793 0.5949 0.5949 0.6947 0.6947 1.8086 1.8086 1.8100 1.8100 4.7053 4.7053 4.7938 4.7938 k = 0.4645 0.6993 0.0167 ( 5770 PWs) bands (ev): -29.6278 -29.6278 -29.6262 -29.6262 -13.3095 -13.3095 -13.3024 -13.3024 -13.0595 -13.0595 -13.0511 -13.0511 -12.9690 -12.9690 -12.9669 -12.9669 -7.2890 -7.2890 -7.2367 -7.2367 -0.0791 -0.0791 -0.0776 -0.0776 0.5814 0.5814 0.7004 0.7004 1.8058 1.8058 1.8076 1.8076 4.7057 4.7057 4.8093 4.8093 k = 0.4583 0.6900 0.0333 ( 5770 PWs) bands (ev): -29.6279 -29.6279 -29.6260 -29.6260 -13.3100 -13.3100 -13.3017 -13.3017 -13.0604 -13.0604 -13.0502 -13.0502 -12.9696 -12.9696 -12.9665 -12.9665 -7.2929 -7.2929 -7.2317 -7.2317 -0.0774 -0.0774 -0.0747 -0.0747 0.5694 0.5694 0.7054 0.7054 1.8009 1.8009 1.8032 1.8032 4.7082 4.7082 4.8236 4.8236 k = 0.4522 0.6808 0.0500 ( 5758 PWs) bands (ev): -29.6281 -29.6281 -29.6259 -29.6259 -13.3105 -13.3105 -13.3010 -13.3010 -13.0614 -13.0614 -13.0494 -13.0494 -12.9702 -12.9702 -12.9660 -12.9660 -7.2967 -7.2967 -7.2268 -7.2268 -0.0759 -0.0759 -0.0704 -0.0704 0.5593 0.5593 0.7094 0.7094 1.7939 1.7939 1.7969 1.7969 4.7129 4.7129 4.8363 4.8363 k = 0.4461 0.6716 0.0667 ( 5766 PWs) bands (ev): -29.6282 -29.6282 -29.6258 -29.6258 -13.3110 -13.3110 -13.3003 -13.3003 -13.0624 -13.0624 -13.0486 -13.0486 -12.9708 -12.9708 -12.9656 -12.9656 -7.3003 -7.3003 -7.2220 -7.2220 -0.0748 -0.0748 -0.0646 -0.0646 0.5515 0.5515 0.7122 0.7122 1.7849 1.7849 1.7888 1.7888 4.7198 4.7198 4.8469 4.8469 k = 0.4400 0.6624 0.0834 ( 5763 PWs) bands (ev): -29.6283 -29.6283 -29.6256 -29.6256 -13.3114 -13.3114 -13.2995 -13.2995 -13.0635 -13.0635 -13.0478 -13.0478 -12.9715 -12.9715 -12.9651 -12.9651 -7.3038 -7.3038 -7.2173 -7.2173 -0.0744 -0.0744 -0.0573 -0.0573 0.5463 0.5463 0.7134 0.7134 1.7742 1.7742 1.7789 1.7789 4.7290 4.7290 4.8549 4.8549 k = 0.4338 0.6531 0.1000 ( 5763 PWs) bands (ev): -29.6285 -29.6285 -29.6255 -29.6255 -13.3117 -13.3117 -13.2988 -13.2988 -13.0645 -13.0645 -13.0471 -13.0471 -12.9721 -12.9721 -12.9647 -12.9647 -7.3070 -7.3070 -7.2127 -7.2127 -0.0749 -0.0749 -0.0483 -0.0483 0.5441 0.5441 0.7128 0.7128 1.7617 1.7617 1.7675 1.7675 4.7404 4.7404 4.8600 4.8600 k = 0.4277 0.6439 0.1167 ( 5763 PWs) bands (ev): -29.6286 -29.6286 -29.6254 -29.6254 -13.3120 -13.3120 -13.2980 -13.2980 -13.0655 -13.0655 -13.0465 -13.0465 -12.9727 -12.9727 -12.9643 -12.9643 -7.3100 -7.3100 -7.2082 -7.2082 -0.0765 -0.0765 -0.0376 -0.0376 0.5451 0.5451 0.7103 0.7103 1.7478 1.7478 1.7546 1.7546 4.7538 4.7538 4.8621 4.8621 k = 0.4216 0.6347 0.1334 ( 5751 PWs) bands (ev): -29.6287 -29.6287 -29.6252 -29.6252 -13.3122 -13.3122 -13.2973 -13.2973 -13.0665 -13.0665 -13.0459 -13.0459 -12.9733 -12.9733 -12.9640 -12.9640 -7.3128 -7.3128 -7.2040 -7.2040 -0.0792 -0.0792 -0.0251 -0.0251 0.5494 0.5494 0.7057 0.7057 1.7327 1.7327 1.7404 1.7404 4.7688 4.7688 4.8611 4.8611 k = 0.4154 0.6255 0.1501 ( 5752 PWs) bands (ev): -29.6288 -29.6288 -29.6251 -29.6251 -13.3124 -13.3124 -13.2966 -13.2966 -13.0675 -13.0675 -13.0454 -13.0454 -12.9738 -12.9738 -12.9637 -12.9637 -7.3153 -7.3153 -7.1999 -7.1999 -0.0831 -0.0831 -0.0110 -0.0110 0.5569 0.5569 0.6987 0.6987 1.7165 1.7165 1.7250 1.7250 4.7852 4.7852 4.8572 4.8572 k = 0.4093 0.6162 0.1667 ( 5754 PWs) bands (ev): -29.6289 -29.6289 -29.6251 -29.6251 -13.3126 -13.3126 -13.2958 -13.2958 -13.0684 -13.0684 -13.0450 -13.0450 -12.9743 -12.9743 -12.9634 -12.9634 -7.3175 -7.3175 -7.1961 -7.1961 -0.0880 -0.0880 0.0048 0.0048 0.5676 0.5676 0.6893 0.6893 1.6994 1.6994 1.7085 1.7085 4.8023 4.8023 4.8504 4.8504 k = 0.4032 0.6070 0.1834 ( 5754 PWs) bands (ev): -29.6289 -29.6289 -29.6250 -29.6250 -13.3127 -13.3127 -13.2951 -13.2951 -13.0693 -13.0693 -13.0447 -13.0447 -12.9747 -12.9747 -12.9631 -12.9631 -7.3194 -7.3194 -7.1925 -7.1925 -0.0939 -0.0939 0.0224 0.0224 0.5813 0.5813 0.6775 0.6775 1.6815 1.6815 1.6912 1.6912 4.8196 4.8196 4.8413 4.8413 k = 0.3971 0.5978 0.2001 ( 5755 PWs) bands (ev): -29.6290 -29.6290 -29.6249 -29.6249 -13.3127 -13.3127 -13.2945 -13.2945 -13.0702 -13.0702 -13.0445 -13.0445 -12.9751 -12.9751 -12.9629 -12.9629 -7.3210 -7.3210 -7.1893 -7.1893 -0.1005 -0.1005 0.0415 0.0415 0.5975 0.5975 0.6634 0.6634 1.6629 1.6629 1.6733 1.6733 4.8287 4.8287 4.8377 4.8377 k = 0.3909 0.5886 0.2168 ( 5757 PWs) bands (ev): -29.6291 -29.6291 -29.6249 -29.6249 -13.3127 -13.3127 -13.2939 -13.2939 -13.0710 -13.0710 -13.0444 -13.0444 -12.9754 -12.9754 -12.9627 -12.9627 -7.3222 -7.3222 -7.1863 -7.1863 -0.1077 -0.1077 0.0623 0.0623 0.6149 0.6149 0.6482 0.6482 1.6434 1.6434 1.6553 1.6553 4.8161 4.8161 4.8532 4.8532 k = 0.3848 0.5793 0.2334 ( 5762 PWs) bands (ev): -29.6292 -29.6292 -29.6248 -29.6248 -13.3126 -13.3126 -13.2933 -13.2933 -13.0717 -13.0717 -13.0444 -13.0444 -12.9757 -12.9757 -12.9626 -12.9626 -7.3231 -7.3231 -7.1836 -7.1836 -0.1151 -0.1151 0.0845 0.0845 0.6198 0.6198 0.6452 0.6452 1.6228 1.6228 1.6376 1.6376 4.8017 4.8017 4.8676 4.8676 k = 0.3787 0.5701 0.2501 ( 5758 PWs) bands (ev): -29.6292 -29.6292 -29.6248 -29.6248 -13.3125 -13.3125 -13.2927 -13.2927 -13.0724 -13.0724 -13.0445 -13.0445 -12.9759 -12.9759 -12.9625 -12.9625 -7.3236 -7.3236 -7.1813 -7.1813 -0.1226 -0.1226 0.1081 0.1081 0.6016 0.6016 0.6650 0.6650 1.6010 1.6010 1.6204 1.6204 4.7865 4.7865 4.8799 4.8799 k = 0.3726 0.5609 0.2668 ( 5758 PWs) bands (ev): -29.6292 -29.6292 -29.6247 -29.6247 -13.3123 -13.3123 -13.2923 -13.2923 -13.0730 -13.0730 -13.0447 -13.0447 -12.9760 -12.9760 -12.9624 -12.9624 -7.3237 -7.3237 -7.1794 -7.1794 -0.1299 -0.1299 0.1329 0.1329 0.5786 0.5786 0.6891 0.6891 1.5782 1.5782 1.6038 1.6038 4.7708 4.7708 4.8895 4.8895 k = 0.3664 0.5517 0.2835 ( 5748 PWs) bands (ev): -29.6292 -29.6292 -29.6247 -29.6247 -13.3121 -13.3121 -13.2919 -13.2919 -13.0735 -13.0735 -13.0450 -13.0450 -12.9760 -12.9760 -12.9623 -12.9623 -7.3235 -7.3235 -7.1779 -7.1779 -0.1367 -0.1367 0.1585 0.1585 0.5537 0.5537 0.7148 0.7148 1.5543 1.5543 1.5879 1.5879 4.7553 4.7553 4.8961 4.8961 k = 0.3603 0.5424 0.3001 ( 5740 PWs) bands (ev): -29.6292 -29.6292 -29.6247 -29.6247 -13.3118 -13.3118 -13.2915 -13.2915 -13.0740 -13.0740 -13.0454 -13.0454 -12.9761 -12.9761 -12.9623 -12.9623 -7.3228 -7.3228 -7.1768 -7.1768 -0.1430 -0.1430 0.1846 0.1846 0.5276 0.5276 0.7415 0.7415 1.5296 1.5296 1.5725 1.5725 4.7403 4.7403 4.8996 4.8996 k = 0.3542 0.5332 0.3168 ( 5747 PWs) bands (ev): -29.6292 -29.6292 -29.6247 -29.6247 -13.3115 -13.3115 -13.2912 -13.2912 -13.0743 -13.0743 -13.0459 -13.0459 -12.9760 -12.9760 -12.9623 -12.9623 -7.3217 -7.3217 -7.1761 -7.1761 -0.1485 -0.1485 0.2105 0.2105 0.5013 0.5013 0.7688 0.7688 1.5042 1.5042 1.5577 1.5577 4.7262 4.7262 4.8999 4.8999 k = 0.3480 0.5240 0.3335 ( 5746 PWs) bands (ev): -29.6292 -29.6292 -29.6247 -29.6247 -13.3112 -13.3112 -13.2910 -13.2910 -13.0746 -13.0746 -13.0464 -13.0464 -12.9759 -12.9759 -12.9623 -12.9623 -7.3202 -7.3202 -7.1758 -7.1758 -0.1531 -0.1531 0.2350 0.2350 0.4762 0.4762 0.7962 0.7962 1.4781 1.4781 1.5434 1.5434 4.7134 4.7134 4.8972 4.8972 k = 0.3419 0.5148 0.3501 ( 5737 PWs) bands (ev): -29.6291 -29.6291 -29.6248 -29.6248 -13.3107 -13.3107 -13.2909 -13.2909 -13.0749 -13.0749 -13.0471 -13.0471 -12.9758 -12.9758 -12.9623 -12.9623 -7.3183 -7.3183 -7.1760 -7.1760 -0.1566 -0.1566 0.2556 0.2556 0.4550 0.4550 0.8234 0.8234 1.4516 1.4516 1.5296 1.5296 4.7022 4.7022 4.8918 4.8918 k = 0.3358 0.5055 0.3668 ( 5746 PWs) bands (ev): -29.6291 -29.6291 -29.6248 -29.6248 -13.3103 -13.3103 -13.2909 -13.2909 -13.0750 -13.0750 -13.0478 -13.0478 -12.9756 -12.9756 -12.9624 -12.9624 -7.3159 -7.3159 -7.1767 -7.1767 -0.1591 -0.1591 0.2684 0.2684 0.4417 0.4417 0.8500 0.8500 1.4249 1.4249 1.5161 1.5161 4.6928 4.6928 4.8841 4.8841 k = 0.3297 0.4963 0.3835 ( 5746 PWs) bands (ev): -29.6290 -29.6290 -29.6249 -29.6249 -13.3098 -13.3098 -13.2909 -13.2909 -13.0750 -13.0750 -13.0485 -13.0485 -12.9754 -12.9754 -12.9624 -12.9624 -7.3131 -7.3131 -7.1778 -7.1778 -0.1602 -0.1602 0.2688 0.2688 0.4412 0.4412 0.8756 0.8756 1.3983 1.3983 1.5028 1.5028 4.6854 4.6854 4.8745 4.8745 k = 0.3235 0.4871 0.4002 ( 5752 PWs) bands (ev): -29.6289 -29.6289 -29.6250 -29.6250 -13.3093 -13.3093 -13.2910 -13.2910 -13.0750 -13.0750 -13.0493 -13.0493 -12.9752 -12.9752 -12.9625 -12.9625 -7.3099 -7.3099 -7.1795 -7.1795 -0.1601 -0.1601 0.2561 0.2561 0.4544 0.4544 0.8996 0.8996 1.3721 1.3721 1.4898 1.4898 4.6800 4.6800 4.8633 4.8633 k = 0.3174 0.4779 0.4168 ( 5750 PWs) bands (ev): -29.6288 -29.6288 -29.6251 -29.6251 -13.3087 -13.3087 -13.2912 -13.2912 -13.0749 -13.0749 -13.0501 -13.0501 -12.9750 -12.9750 -12.9626 -12.9626 -7.3062 -7.3062 -7.1816 -7.1816 -0.1586 -0.1586 0.2343 0.2343 0.4772 0.4772 0.9214 0.9214 1.3470 1.3470 1.4769 1.4769 4.6767 4.6767 4.8511 4.8511 k = 0.3113 0.4686 0.4335 ( 5752 PWs) bands (ev): -29.6287 -29.6287 -29.6252 -29.6252 -13.3081 -13.3081 -13.2915 -13.2915 -13.0747 -13.0747 -13.0510 -13.0510 -12.9747 -12.9747 -12.9627 -12.9627 -7.3021 -7.3021 -7.1843 -7.1843 -0.1557 -0.1557 0.2077 0.2077 0.5056 0.5056 0.9401 0.9401 1.3237 1.3237 1.4641 1.4641 4.6754 4.6754 4.8382 4.8382 k = 0.3051 0.4594 0.4502 ( 5747 PWs) bands (ev): -29.6286 -29.6286 -29.6253 -29.6253 -13.3074 -13.3074 -13.2919 -13.2919 -13.0745 -13.0745 -13.0519 -13.0519 -12.9745 -12.9745 -12.9628 -12.9628 -7.2976 -7.2976 -7.1874 -7.1874 -0.1514 -0.1514 0.1790 0.1790 0.5370 0.5370 0.9548 0.9548 1.3032 1.3032 1.4512 1.4512 4.6760 4.6760 4.8250 4.8250 k = 0.2990 0.4502 0.4669 ( 5746 PWs) bands (ev): -29.6285 -29.6285 -29.6255 -29.6255 -13.3067 -13.3067 -13.2924 -13.2924 -13.0741 -13.0741 -13.0527 -13.0527 -12.9742 -12.9742 -12.9629 -12.9629 -7.2926 -7.2926 -7.1911 -7.1911 -0.1456 -0.1456 0.1495 0.1495 0.5700 0.5700 0.9644 0.9644 1.2867 1.2867 1.4382 1.4382 4.6782 4.6782 4.8118 4.8118 k = 0.2929 0.4410 0.4835 ( 5741 PWs) bands (ev): -29.6283 -29.6283 -29.6256 -29.6256 -13.3060 -13.3060 -13.2929 -13.2929 -13.0738 -13.0738 -13.0536 -13.0536 -12.9740 -12.9740 -12.9630 -12.9630 -7.2873 -7.2873 -7.1954 -7.1954 -0.1384 -0.1384 0.1202 0.1202 0.6038 0.6038 0.9676 0.9676 1.2753 1.2753 1.4251 1.4251 4.6818 4.6818 4.7989 4.7989 k = 0.2868 0.4317 0.5002 ( 5745 PWs) bands (ev): -29.6282 -29.6282 -29.6258 -29.6258 -13.3052 -13.3052 -13.2935 -13.2935 -13.0734 -13.0734 -13.0544 -13.0544 -12.9738 -12.9738 -12.9631 -12.9631 -7.2815 -7.2815 -7.2001 -7.2001 -0.1297 -0.1297 0.0916 0.0916 0.6380 0.6380 0.9638 0.9638 1.2697 1.2697 1.4119 1.4119 4.6867 4.6867 4.7865 4.7865 k = 0.2806 0.4225 0.5169 ( 5744 PWs) bands (ev): -29.6280 -29.6280 -29.6259 -29.6259 -13.3044 -13.3044 -13.2942 -13.2942 -13.0729 -13.0729 -13.0552 -13.0552 -12.9736 -12.9736 -12.9632 -12.9632 -7.2754 -7.2754 -7.2054 -7.2054 -0.1196 -0.1196 0.0640 0.0640 0.6720 0.6720 0.9531 0.9531 1.2700 1.2700 1.3984 1.3984 4.6925 4.6925 4.7749 4.7749 k = 0.2745 0.4133 0.5336 ( 5745 PWs) bands (ev): -29.6278 -29.6278 -29.6261 -29.6261 -13.3036 -13.3036 -13.2949 -13.2949 -13.0725 -13.0725 -13.0560 -13.0560 -12.9735 -12.9735 -12.9632 -12.9632 -7.2688 -7.2688 -7.2112 -7.2112 -0.1082 -0.1082 0.0379 0.0379 0.7056 0.7056 0.9365 0.9365 1.2753 1.2753 1.3847 1.3847 4.6989 4.6989 4.7640 4.7640 k = 0.2684 0.4041 0.5502 ( 5743 PWs) bands (ev): -29.6276 -29.6276 -29.6263 -29.6263 -13.3028 -13.3028 -13.2956 -13.2956 -13.0721 -13.0721 -13.0566 -13.0566 -12.9733 -12.9733 -12.9633 -12.9633 -7.2620 -7.2620 -7.2175 -7.2175 -0.0953 -0.0953 0.0135 0.0135 0.7384 0.7384 0.9153 0.9153 1.2843 1.2843 1.3708 1.3708 4.7059 4.7059 4.7540 4.7540 k = 0.2623 0.3948 0.5669 ( 5745 PWs) bands (ev): -29.6274 -29.6274 -29.6265 -29.6265 -13.3021 -13.3021 -13.2963 -13.2963 -13.0718 -13.0718 -13.0571 -13.0571 -12.9732 -12.9732 -12.9633 -12.9633 -7.2547 -7.2547 -7.2243 -7.2243 -0.0812 -0.0812 -0.0091 -0.0091 0.7700 0.7700 0.8910 0.8910 1.2958 1.2958 1.3568 1.3568 4.7132 4.7132 4.7449 4.7449 k = 0.2561 0.3856 0.5836 ( 5744 PWs) bands (ev): -29.6272 -29.6272 -29.6267 -29.6267 -13.3015 -13.3015 -13.2969 -13.2969 -13.0715 -13.0715 -13.0574 -13.0574 -12.9732 -12.9732 -12.9634 -12.9634 -7.2472 -7.2472 -7.2316 -7.2316 -0.0659 -0.0659 -0.0294 -0.0294 0.7994 0.7994 0.8655 0.8655 1.3082 1.3082 1.3435 1.3435 4.7207 4.7207 4.7364 4.7364 k = 0.2500 0.3764 0.6002 ( 5728 PWs) bands (ev): -29.6269 -29.6269 -29.6269 -29.6269 -13.3012 -13.3012 -13.2971 -13.2971 -13.0715 -13.0715 -13.0575 -13.0575 -12.9731 -12.9731 -12.9634 -12.9634 -7.2394 -7.2394 -7.2392 -7.2392 -0.0533 -0.0533 -0.0438 -0.0438 0.8178 0.8178 0.8483 0.8483 1.3161 1.3161 1.3353 1.3353 4.7281 4.7281 4.7288 4.7288 k = 0.2500 0.3764 0.6002 ( 5728 PWs) bands (ev): -29.6269 -29.6269 -29.6269 -29.6269 -13.3012 -13.3012 -13.2971 -13.2971 -13.0715 -13.0715 -13.0575 -13.0575 -12.9731 -12.9731 -12.9634 -12.9634 -7.2394 -7.2394 -7.2392 -7.2392 -0.0533 -0.0533 -0.0438 -0.0438 0.8178 0.8178 0.8483 0.8483 1.3161 1.3161 1.3353 1.3353 4.7281 4.7281 4.7288 4.7288 k = 0.2386 0.3839 0.5866 ( 5738 PWs) bands (ev): -29.6272 -29.6272 -29.6267 -29.6267 -13.3016 -13.3016 -13.2968 -13.2968 -13.0716 -13.0716 -13.0573 -13.0573 -12.9732 -12.9732 -12.9634 -12.9634 -7.2486 -7.2486 -7.2301 -7.2301 -0.0686 -0.0686 -0.0273 -0.0273 0.7955 0.7955 0.8696 0.8696 1.3058 1.3058 1.3454 1.3454 4.7200 4.7200 4.7381 4.7381 k = 0.2273 0.3915 0.5730 ( 5748 PWs) bands (ev): -29.6275 -29.6275 -29.6264 -29.6264 -13.3024 -13.3024 -13.2960 -13.2960 -13.0719 -13.0719 -13.0569 -13.0569 -12.9733 -12.9733 -12.9633 -12.9633 -7.2577 -7.2577 -7.2208 -7.2208 -0.0865 -0.0865 -0.0059 -0.0059 0.7619 0.7619 0.9003 0.9003 1.2893 1.2893 1.3611 1.3611 4.7131 4.7131 4.7486 4.7486 k = 0.2159 0.3990 0.5593 ( 5744 PWs) bands (ev): -29.6278 -29.6278 -29.6262 -29.6262 -13.3034 -13.3034 -13.2950 -13.2950 -13.0725 -13.0725 -13.0562 -13.0562 -12.9735 -12.9735 -12.9633 -12.9633 -7.2668 -7.2668 -7.2117 -7.2117 -0.1030 -0.1030 0.0165 0.0165 0.7265 0.7265 0.9310 0.9310 1.2721 1.2721 1.3770 1.3770 4.7079 4.7079 4.7597 4.7597 k = 0.2045 0.4066 0.5457 ( 5746 PWs) bands (ev): -29.6280 -29.6280 -29.6259 -29.6259 -13.3045 -13.3045 -13.2940 -13.2940 -13.0731 -13.0731 -13.0552 -13.0552 -12.9737 -12.9737 -12.9632 -12.9632 -7.2757 -7.2757 -7.2026 -7.2026 -0.1180 -0.1180 0.0396 0.0396 0.6900 0.6900 0.9609 0.9609 1.2548 1.2548 1.3927 1.3927 4.7045 4.7045 4.7706 4.7706 k = 0.1932 0.4141 0.5320 ( 5746 PWs) bands (ev): -29.6283 -29.6283 -29.6257 -29.6257 -13.3056 -13.3056 -13.2930 -13.2930 -13.0739 -13.0739 -13.0542 -13.0542 -12.9740 -12.9740 -12.9631 -12.9631 -7.2844 -7.2844 -7.1937 -7.1937 -0.1313 -0.1313 0.0631 0.0631 0.6528 0.6528 0.9897 0.9897 1.2376 1.2376 1.4078 1.4078 4.7029 4.7029 4.7809 4.7809 k = 0.1818 0.4217 0.5184 ( 5744 PWs) bands (ev): -29.6285 -29.6285 -29.6254 -29.6254 -13.3068 -13.3068 -13.2919 -13.2919 -13.0746 -13.0746 -13.0530 -13.0530 -12.9743 -12.9743 -12.9631 -12.9631 -7.2928 -7.2928 -7.1851 -7.1851 -0.1426 -0.1426 0.0869 0.0869 0.6150 0.6150 1.0173 1.0173 1.2207 1.2207 1.4222 1.4222 4.7031 4.7031 4.7900 4.7900 k = 0.1705 0.4292 0.5048 ( 5742 PWs) bands (ev): -29.6288 -29.6288 -29.6252 -29.6252 -13.3079 -13.3079 -13.2910 -13.2910 -13.0754 -13.0754 -13.0518 -13.0518 -12.9747 -12.9747 -12.9630 -12.9630 -7.3009 -7.3009 -7.1767 -7.1767 -0.1521 -0.1521 0.1106 0.1106 0.5768 0.5768 1.0438 1.0438 1.2044 1.2044 1.4360 1.4360 4.7050 4.7050 4.7970 4.7970 k = 0.1591 0.4368 0.4911 ( 5736 PWs) bands (ev): -29.6290 -29.6290 -29.6249 -29.6249 -13.3090 -13.3090 -13.2900 -13.2900 -13.0762 -13.0762 -13.0505 -13.0505 -12.9750 -12.9750 -12.9629 -12.9629 -7.3087 -7.3087 -7.1685 -7.1685 -0.1595 -0.1595 0.1341 0.1341 0.5383 0.5383 1.0690 1.0690 1.1886 1.1886 1.4490 1.4490 4.7085 4.7085 4.8016 4.8016 k = 0.1477 0.4443 0.4775 ( 5736 PWs) bands (ev): -29.6292 -29.6292 -29.6247 -29.6247 -13.3100 -13.3100 -13.2891 -13.2891 -13.0770 -13.0770 -13.0492 -13.0492 -12.9754 -12.9754 -12.9629 -12.9629 -7.3162 -7.3162 -7.1608 -7.1608 -0.1648 -0.1648 0.1571 0.1571 0.4997 0.4997 1.0928 1.0928 1.1736 1.1736 1.4613 1.4613 4.7134 4.7134 4.8032 4.8032 k = 0.1364 0.4519 0.4638 ( 5730 PWs) bands (ev): -29.6294 -29.6294 -29.6245 -29.6245 -13.3110 -13.3110 -13.2883 -13.2883 -13.0777 -13.0777 -13.0480 -13.0480 -12.9758 -12.9758 -12.9628 -12.9628 -7.3232 -7.3232 -7.1534 -7.1534 -0.1681 -0.1681 0.1794 0.1794 0.4612 0.4612 1.1149 1.1149 1.1596 1.1596 1.4728 1.4728 4.7196 4.7196 4.8016 4.8016 k = 0.1250 0.4594 0.4502 ( 5732 PWs) bands (ev): -29.6296 -29.6296 -29.6243 -29.6243 -13.3119 -13.3119 -13.2875 -13.2875 -13.0783 -13.0783 -13.0468 -13.0468 -12.9762 -12.9762 -12.9628 -12.9628 -7.3298 -7.3298 -7.1465 -7.1465 -0.1692 -0.1692 0.2008 0.2008 0.4231 0.4231 1.1336 1.1336 1.1485 1.1485 1.4834 1.4834 4.7267 4.7267 4.7970 4.7970 k = 0.1136 0.4670 0.4365 ( 5736 PWs) bands (ev): -29.6298 -29.6298 -29.6241 -29.6241 -13.3128 -13.3128 -13.2867 -13.2867 -13.0790 -13.0790 -13.0456 -13.0456 -12.9766 -12.9766 -12.9628 -12.9628 -7.3360 -7.3360 -7.1400 -7.1400 -0.1682 -0.1682 0.2210 0.2210 0.3856 0.3856 1.1310 1.1310 1.1581 1.1581 1.4933 1.4933 4.7346 4.7346 4.7897 4.7897 k = 0.1023 0.4745 0.4229 ( 5722 PWs) bands (ev): -29.6299 -29.6299 -29.6239 -29.6239 -13.3137 -13.3137 -13.2860 -13.2860 -13.0795 -13.0795 -13.0444 -13.0444 -12.9769 -12.9769 -12.9627 -12.9627 -7.3416 -7.3416 -7.1340 -7.1340 -0.1652 -0.1652 0.2398 0.2398 0.3491 0.3491 1.1203 1.1203 1.1753 1.1753 1.5024 1.5024 4.7429 4.7429 4.7803 4.7803 k = 0.0909 0.4821 0.4093 ( 5726 PWs) bands (ev): -29.6301 -29.6301 -29.6238 -29.6238 -13.3144 -13.3144 -13.2854 -13.2854 -13.0800 -13.0800 -13.0434 -13.0434 -12.9773 -12.9773 -12.9628 -12.9628 -7.3467 -7.3467 -7.1286 -7.1286 -0.1602 -0.1602 0.2562 0.2562 0.3145 0.3145 1.1100 1.1100 1.1914 1.1914 1.5106 1.5106 4.7514 4.7514 4.7696 4.7696 k = 0.0795 0.4896 0.3956 ( 5730 PWs) bands (ev): -29.6302 -29.6302 -29.6236 -29.6236 -13.3151 -13.3151 -13.2849 -13.2849 -13.0805 -13.0805 -13.0424 -13.0424 -12.9776 -12.9776 -12.9628 -12.9628 -7.3513 -7.3513 -7.1238 -7.1238 -0.1534 -0.1534 0.2640 0.2640 0.2883 0.2883 1.1008 1.1008 1.2059 1.2059 1.5180 1.5180 4.7574 4.7574 4.7605 4.7605 k = 0.0682 0.4971 0.3820 ( 5726 PWs) bands (ev): -29.6303 -29.6303 -29.6235 -29.6235 -13.3157 -13.3157 -13.2844 -13.2844 -13.0809 -13.0809 -13.0416 -13.0416 -12.9779 -12.9779 -12.9628 -12.9628 -7.3553 -7.3553 -7.1195 -7.1195 -0.1452 -0.1452 0.2417 0.2417 0.2922 0.2922 1.0926 1.0926 1.2187 1.2187 1.5245 1.5245 4.7465 4.7465 4.7679 4.7679 k = 0.0568 0.5047 0.3683 ( 5726 PWs) bands (ev): -29.6305 -29.6305 -29.6234 -29.6234 -13.3162 -13.3162 -13.2840 -13.2840 -13.0812 -13.0812 -13.0408 -13.0408 -12.9781 -12.9781 -12.9628 -12.9628 -7.3587 -7.3587 -7.1158 -7.1158 -0.1357 -0.1357 0.2129 0.2129 0.3030 0.3030 1.0857 1.0857 1.2296 1.2296 1.5301 1.5301 4.7357 4.7357 4.7752 4.7752 k = 0.0455 0.5122 0.3547 ( 5720 PWs) bands (ev): -29.6305 -29.6305 -29.6233 -29.6233 -13.3166 -13.3166 -13.2837 -13.2837 -13.0815 -13.0815 -13.0402 -13.0402 -12.9783 -12.9783 -12.9628 -12.9628 -7.3615 -7.3615 -7.1128 -7.1128 -0.1257 -0.1257 0.1861 0.1861 0.3128 0.3128 1.0799 1.0799 1.2386 1.2386 1.5347 1.5347 4.7262 4.7262 4.7815 4.7815 k = 0.0341 0.5198 0.3411 ( 5724 PWs) bands (ev): -29.6306 -29.6306 -29.6233 -29.6233 -13.3169 -13.3169 -13.2835 -13.2835 -13.0817 -13.0817 -13.0397 -13.0397 -12.9785 -12.9785 -12.9629 -12.9629 -7.3637 -7.3637 -7.1104 -7.1104 -0.1159 -0.1159 0.1630 0.1630 0.3206 0.3206 1.0754 1.0754 1.2456 1.2456 1.5383 1.5383 4.7183 4.7183 4.7867 4.7867 k = 0.0227 0.5273 0.3274 ( 5724 PWs) bands (ev): -29.6306 -29.6306 -29.6232 -29.6232 -13.3172 -13.3172 -13.2833 -13.2833 -13.0819 -13.0819 -13.0394 -13.0394 -12.9786 -12.9786 -12.9629 -12.9629 -7.3653 -7.3653 -7.1087 -7.1087 -0.1073 -0.1073 0.1448 0.1448 0.3263 0.3263 1.0722 1.0722 1.2507 1.2507 1.5410 1.5410 4.7124 4.7124 4.7905 4.7905 k = 0.0114 0.5349 0.3138 ( 5726 PWs) bands (ev): -29.6307 -29.6307 -29.6232 -29.6232 -13.3173 -13.3173 -13.2832 -13.2832 -13.0820 -13.0820 -13.0392 -13.0392 -12.9787 -12.9787 -12.9629 -12.9629 -7.3663 -7.3663 -7.1077 -7.1077 -0.1014 -0.1014 0.1331 0.1331 0.3298 0.3298 1.0703 1.0703 1.2538 1.2538 1.5426 1.5426 4.7087 4.7087 4.7929 4.7929 k = 0.0000 0.5424 0.3001 ( 5718 PWs) bands (ev): -29.6307 -29.6307 -29.6231 -29.6231 -13.3174 -13.3174 -13.2831 -13.2831 -13.0820 -13.0820 -13.0391 -13.0391 -12.9787 -12.9787 -12.9629 -12.9629 -7.3666 -7.3666 -7.1074 -7.1074 -0.0992 -0.0992 0.1290 0.1290 0.3309 0.3309 1.0696 1.0696 1.2548 1.2548 1.5431 1.5431 4.7075 4.7075 4.7937 4.7937 k = 0.0000 0.5424 0.3001 ( 5718 PWs) bands (ev): -29.6307 -29.6307 -29.6231 -29.6231 -13.3174 -13.3174 -13.2831 -13.2831 -13.0820 -13.0820 -13.0391 -13.0391 -12.9787 -12.9787 -12.9629 -12.9629 -7.3666 -7.3666 -7.1074 -7.1074 -0.0992 -0.0992 0.1290 0.1290 0.3309 0.3309 1.0696 1.0696 1.2548 1.2548 1.5431 1.5431 4.7075 4.7075 4.7937 4.7937 k =-0.0157 0.5369 0.3101 ( 5721 PWs) bands (ev): -29.6307 -29.6307 -29.6232 -29.6232 -13.3173 -13.3173 -13.2832 -13.2832 -13.0819 -13.0819 -13.0391 -13.0391 -12.9787 -12.9787 -12.9629 -12.9629 -7.3665 -7.3665 -7.1076 -7.1076 -0.0993 -0.0993 0.1284 0.1284 0.3325 0.3325 1.0624 1.0624 1.2612 1.2612 1.5439 1.5439 4.7090 4.7090 4.7942 4.7942 k =-0.0314 0.5314 0.3201 ( 5730 PWs) bands (ev): -29.6307 -29.6307 -29.6232 -29.6232 -13.3173 -13.3173 -13.2833 -13.2833 -13.0818 -13.0818 -13.0391 -13.0391 -12.9787 -12.9787 -12.9629 -12.9629 -7.3661 -7.3661 -7.1083 -7.1083 -0.0997 -0.0997 0.1265 0.1265 0.3371 0.3371 1.0433 1.0433 1.2781 1.2781 1.5463 1.5463 4.7132 4.7132 4.7958 4.7958 k =-0.0471 0.5258 0.3301 ( 5734 PWs) bands (ev): -29.6307 -29.6307 -29.6232 -29.6232 -13.3173 -13.3173 -13.2834 -13.2834 -13.0817 -13.0817 -13.0391 -13.0391 -12.9787 -12.9787 -12.9629 -12.9629 -7.3656 -7.3656 -7.1094 -7.1094 -0.1001 -0.1001 0.1235 0.1235 0.3448 0.3448 1.0166 1.0166 1.3011 1.3011 1.5502 1.5502 4.7201 4.7201 4.7987 4.7987 k =-0.0627 0.5203 0.3401 ( 5740 PWs) bands (ev): -29.6307 -29.6307 -29.6232 -29.6232 -13.3173 -13.3173 -13.2837 -13.2837 -13.0814 -13.0814 -13.0391 -13.0391 -12.9786 -12.9786 -12.9629 -12.9629 -7.3648 -7.3648 -7.1109 -7.1109 -0.1006 -0.1006 0.1193 0.1193 0.3551 0.3551 0.9857 0.9857 1.3269 1.3269 1.5556 1.5556 4.7290 4.7290 4.8031 4.8031 k =-0.0784 0.5148 0.3501 ( 5740 PWs) bands (ev): -29.6306 -29.6306 -29.6233 -29.6233 -13.3172 -13.3172 -13.2840 -13.2840 -13.0811 -13.0811 -13.0392 -13.0392 -12.9786 -12.9786 -12.9629 -12.9629 -7.3638 -7.3638 -7.1129 -7.1129 -0.1010 -0.1010 0.1140 0.1140 0.3680 0.3680 0.9525 0.9525 1.3539 1.3539 1.5625 1.5625 4.7391 4.7391 4.8097 4.8097 k =-0.0941 0.5092 0.3601 ( 5754 PWs) bands (ev): -29.6306 -29.6306 -29.6233 -29.6233 -13.3172 -13.3172 -13.2844 -13.2844 -13.0807 -13.0807 -13.0392 -13.0392 -12.9785 -12.9785 -12.9629 -12.9629 -7.3627 -7.3627 -7.1153 -7.1153 -0.1012 -0.1012 0.1077 0.1077 0.3829 0.3829 0.9181 0.9181 1.3811 1.3811 1.5706 1.5706 4.7496 4.7496 4.8190 4.8190 k =-0.1098 0.5037 0.3702 ( 5752 PWs) bands (ev): -29.6306 -29.6306 -29.6234 -29.6234 -13.3171 -13.3171 -13.2848 -13.2848 -13.0802 -13.0802 -13.0393 -13.0393 -12.9785 -12.9785 -12.9629 -12.9629 -7.3613 -7.3613 -7.1181 -7.1181 -0.1009 -0.1009 0.1005 0.1005 0.3997 0.3997 0.8833 0.8833 1.4080 1.4080 1.5799 1.5799 4.7592 4.7592 4.8316 4.8316 k =-0.1255 0.4982 0.3802 ( 5748 PWs) bands (ev): -29.6305 -29.6305 -29.6234 -29.6234 -13.3170 -13.3170 -13.2853 -13.2853 -13.0797 -13.0797 -13.0394 -13.0394 -12.9783 -12.9783 -12.9629 -12.9629 -7.3597 -7.3597 -7.1212 -7.1212 -0.1001 -0.1001 0.0924 0.0924 0.4178 0.4178 0.8487 0.8487 1.4342 1.4342 1.5902 1.5902 4.7674 4.7674 4.8478 4.8478 k =-0.1412 0.4926 0.3902 ( 5758 PWs) bands (ev): -29.6304 -29.6304 -29.6235 -29.6235 -13.3169 -13.3169 -13.2859 -13.2859 -13.0791 -13.0791 -13.0395 -13.0395 -12.9782 -12.9782 -12.9629 -12.9629 -7.3579 -7.3579 -7.1248 -7.1248 -0.0988 -0.0988 0.0836 0.0836 0.4368 0.4368 0.8149 0.8149 1.4598 1.4598 1.6014 1.6014 4.7740 4.7740 4.8668 4.8668 k =-0.1569 0.4871 0.4002 ( 5762 PWs) bands (ev): -29.6304 -29.6304 -29.6236 -29.6236 -13.3167 -13.3167 -13.2865 -13.2865 -13.0784 -13.0784 -13.0397 -13.0397 -12.9781 -12.9781 -12.9629 -12.9629 -7.3559 -7.3559 -7.1286 -7.1286 -0.0969 -0.0969 0.0743 0.0743 0.4562 0.4562 0.7823 0.7823 1.4845 1.4845 1.6133 1.6133 4.7794 4.7794 4.8877 4.8877 k =-0.1726 0.4815 0.4102 ( 5756 PWs) bands (ev): -29.6303 -29.6303 -29.6237 -29.6237 -13.3166 -13.3166 -13.2871 -13.2871 -13.0777 -13.0777 -13.0398 -13.0398 -12.9779 -12.9779 -12.9630 -12.9630 -7.3538 -7.3538 -7.1328 -7.1328 -0.0944 -0.0944 0.0645 0.0645 0.4753 0.4753 0.7516 0.7516 1.5084 1.5084 1.6259 1.6259 4.7838 4.7838 4.9091 4.9091 k =-0.1882 0.4760 0.4202 ( 5751 PWs) bands (ev): -29.6302 -29.6302 -29.6238 -29.6238 -13.3164 -13.3164 -13.2878 -13.2878 -13.0769 -13.0769 -13.0401 -13.0401 -12.9776 -12.9776 -12.9630 -12.9630 -7.3514 -7.3514 -7.1373 -7.1373 -0.0913 -0.0913 0.0544 0.0544 0.4935 0.4935 0.7234 0.7234 1.5316 1.5316 1.6388 1.6388 4.7874 4.7874 4.9298 4.9298 k =-0.2039 0.4705 0.4302 ( 5752 PWs) bands (ev): -29.6301 -29.6301 -29.6239 -29.6239 -13.3162 -13.3162 -13.2886 -13.2886 -13.0761 -13.0761 -13.0403 -13.0403 -12.9773 -12.9773 -12.9631 -12.9631 -7.3490 -7.3490 -7.1421 -7.1421 -0.0878 -0.0878 0.0440 0.0440 0.5097 0.5097 0.6989 0.6989 1.5540 1.5540 1.6520 1.6520 4.7902 4.7902 4.9487 4.9487 k =-0.2196 0.4649 0.4402 ( 5747 PWs) bands (ev): -29.6300 -29.6300 -29.6239 -29.6239 -13.3160 -13.3160 -13.2893 -13.2893 -13.0753 -13.0753 -13.0406 -13.0406 -12.9770 -12.9770 -12.9632 -12.9632 -7.3463 -7.3463 -7.1470 -7.1470 -0.0839 -0.0839 0.0336 0.0336 0.5224 0.5224 0.6795 0.6795 1.5758 1.5758 1.6654 1.6654 4.7922 4.7922 4.9644 4.9644 k =-0.2353 0.4594 0.4502 ( 5751 PWs) bands (ev): -29.6299 -29.6299 -29.6241 -29.6241 -13.3158 -13.3158 -13.2901 -13.2901 -13.0744 -13.0744 -13.0410 -13.0410 -12.9767 -12.9767 -12.9633 -12.9633 -7.3435 -7.3435 -7.1523 -7.1523 -0.0799 -0.0799 0.0231 0.0231 0.5300 0.5300 0.6668 0.6668 1.5969 1.5969 1.6787 1.6787 4.7934 4.7934 4.9761 4.9761 k =-0.2510 0.4539 0.4602 ( 5747 PWs) bands (ev): -29.6297 -29.6297 -29.6242 -29.6242 -13.3156 -13.3156 -13.2910 -13.2910 -13.0734 -13.0734 -13.0414 -13.0414 -12.9763 -12.9763 -12.9634 -12.9634 -7.3405 -7.3405 -7.1577 -7.1577 -0.0760 -0.0760 0.0128 0.0128 0.5314 0.5314 0.6621 0.6621 1.6175 1.6175 1.6919 1.6919 4.7936 4.7936 4.9830 4.9830 k =-0.2667 0.4483 0.4702 ( 5748 PWs) bands (ev): -29.6296 -29.6296 -29.6243 -29.6243 -13.3153 -13.3153 -13.2918 -13.2918 -13.0724 -13.0724 -13.0419 -13.0419 -12.9758 -12.9758 -12.9635 -12.9635 -7.3374 -7.3374 -7.1633 -7.1633 -0.0723 -0.0723 0.0026 0.0026 0.5275 0.5275 0.6642 0.6642 1.6375 1.6375 1.7048 1.7048 4.7927 4.7927 4.9848 4.9848 k =-0.2824 0.4428 0.4802 ( 5748 PWs) bands (ev): -29.6295 -29.6295 -29.6244 -29.6244 -13.3150 -13.3150 -13.2927 -13.2927 -13.0714 -13.0714 -13.0424 -13.0424 -12.9754 -12.9754 -12.9637 -12.9637 -7.3342 -7.3342 -7.1690 -7.1690 -0.0691 -0.0691 -0.0072 -0.0072 0.5210 0.5210 0.6707 0.6707 1.6570 1.6570 1.7174 1.7174 4.7904 4.7904 4.9817 4.9817 k =-0.2980 0.4373 0.4902 ( 5750 PWs) bands (ev): -29.6294 -29.6294 -29.6246 -29.6246 -13.3146 -13.3146 -13.2936 -13.2936 -13.0704 -13.0704 -13.0429 -13.0429 -12.9749 -12.9749 -12.9639 -12.9639 -7.3308 -7.3308 -7.1748 -7.1748 -0.0665 -0.0665 -0.0167 -0.0167 0.5143 0.5143 0.6792 0.6792 1.6759 1.6759 1.7294 1.7294 4.7866 4.7866 4.9742 4.9742 k =-0.3137 0.4317 0.5002 ( 5741 PWs) bands (ev): -29.6292 -29.6292 -29.6247 -29.6247 -13.3143 -13.3143 -13.2945 -13.2945 -13.0693 -13.0693 -13.0435 -13.0435 -12.9743 -12.9743 -12.9641 -12.9641 -7.3273 -7.3273 -7.1808 -7.1808 -0.0648 -0.0648 -0.0258 -0.0258 0.5090 0.5090 0.6880 0.6880 1.6942 1.6942 1.7409 1.7409 4.7812 4.7812 4.9632 4.9632 k =-0.3294 0.4262 0.5102 ( 5745 PWs) bands (ev): -29.6291 -29.6291 -29.6248 -29.6248 -13.3139 -13.3139 -13.2954 -13.2954 -13.0683 -13.0683 -13.0442 -13.0442 -12.9738 -12.9738 -12.9643 -12.9643 -7.3236 -7.3236 -7.1868 -7.1868 -0.0640 -0.0640 -0.0343 -0.0343 0.5061 0.5061 0.6961 0.6961 1.7118 1.7118 1.7518 1.7518 4.7741 4.7741 4.9496 4.9496 k =-0.3451 0.4207 0.5202 ( 5747 PWs) bands (ev): -29.6289 -29.6289 -29.6250 -29.6250 -13.3135 -13.3135 -13.2963 -13.2963 -13.0672 -13.0672 -13.0449 -13.0449 -12.9732 -12.9732 -12.9646 -12.9646 -7.3198 -7.3198 -7.1929 -7.1929 -0.0641 -0.0641 -0.0422 -0.0422 0.5061 0.5061 0.7029 0.7029 1.7286 1.7286 1.7619 1.7619 4.7655 4.7655 4.9345 4.9345 k =-0.3608 0.4151 0.5302 ( 5758 PWs) bands (ev): -29.6288 -29.6288 -29.6251 -29.6251 -13.3130 -13.3130 -13.2972 -13.2972 -13.0661 -13.0661 -13.0457 -13.0457 -12.9726 -12.9726 -12.9649 -12.9649 -7.3159 -7.3159 -7.1990 -7.1990 -0.0651 -0.0651 -0.0495 -0.0495 0.5091 0.5091 0.7080 0.7080 1.7443 1.7443 1.7712 1.7712 4.7556 4.7556 4.9184 4.9184 k =-0.3765 0.4096 0.5402 ( 5751 PWs) bands (ev): -29.6286 -29.6286 -29.6253 -29.6253 -13.3125 -13.3125 -13.2981 -13.2981 -13.0650 -13.0650 -13.0465 -13.0465 -12.9719 -12.9719 -12.9652 -12.9652 -7.3119 -7.3119 -7.2051 -7.2051 -0.0668 -0.0668 -0.0560 -0.0560 0.5150 0.5150 0.7114 0.7114 1.7588 1.7588 1.7796 1.7796 4.7450 4.7450 4.9019 4.9019 k =-0.3922 0.4041 0.5502 ( 5757 PWs) bands (ev): -29.6285 -29.6285 -29.6255 -29.6255 -13.3120 -13.3120 -13.2990 -13.2990 -13.0639 -13.0639 -13.0473 -13.0473 -12.9713 -12.9713 -12.9655 -12.9655 -7.3078 -7.3078 -7.2113 -7.2113 -0.0691 -0.0691 -0.0619 -0.0619 0.5236 0.5236 0.7129 0.7129 1.7719 1.7719 1.7871 1.7871 4.7344 4.7344 4.8849 4.8849 k =-0.4078 0.3985 0.5602 ( 5759 PWs) bands (ev): -29.6283 -29.6283 -29.6256 -29.6256 -13.3115 -13.3115 -13.2998 -13.2998 -13.0628 -13.0628 -13.0482 -13.0482 -12.9707 -12.9707 -12.9658 -12.9658 -7.3035 -7.3035 -7.2174 -7.2174 -0.0716 -0.0716 -0.0669 -0.0669 0.5346 0.5346 0.7125 0.7125 1.7833 1.7833 1.7937 1.7937 4.7246 4.7246 4.8676 4.8676 k =-0.4235 0.3930 0.5702 ( 5761 PWs) bands (ev): -29.6281 -29.6281 -29.6258 -29.6258 -13.3109 -13.3109 -13.3007 -13.3007 -13.0617 -13.0617 -13.0491 -13.0491 -12.9701 -12.9701 -12.9662 -12.9662 -7.2990 -7.2990 -7.2235 -7.2235 -0.0743 -0.0743 -0.0712 -0.0712 0.5477 0.5477 0.7104 0.7104 1.7929 1.7929 1.7993 1.7993 4.7162 4.7162 4.8499 4.8499 k =-0.4392 0.3875 0.5802 ( 5768 PWs) bands (ev): -29.6280 -29.6280 -29.6260 -29.6260 -13.3103 -13.3103 -13.3015 -13.3015 -13.0606 -13.0606 -13.0500 -13.0500 -12.9695 -12.9695 -12.9666 -12.9666 -7.2945 -7.2945 -7.2296 -7.2296 -0.0768 -0.0768 -0.0747 -0.0747 0.5623 0.5623 0.7066 0.7066 1.8004 1.8004 1.8039 1.8039 4.7099 4.7099 4.8316 4.8316 k =-0.4549 0.3819 0.5902 ( 5774 PWs) bands (ev): -29.6279 -29.6279 -29.6261 -29.6261 -13.3096 -13.3096 -13.3023 -13.3023 -13.0596 -13.0596 -13.0509 -13.0509 -12.9690 -12.9690 -12.9669 -12.9669 -7.2898 -7.2898 -7.2356 -7.2356 -0.0788 -0.0788 -0.0774 -0.0774 0.5782 0.5782 0.7013 0.7013 1.8056 1.8056 1.8075 1.8075 4.7062 4.7062 4.8128 4.8128 k =-0.4706 0.3764 0.6002 ( 5778 PWs) bands (ev): -29.6277 -29.6277 -29.6263 -29.6263 -13.3089 -13.3089 -13.3031 -13.3031 -13.0587 -13.0587 -13.0518 -13.0518 -12.9686 -12.9686 -12.9672 -12.9672 -7.2850 -7.2850 -7.2416 -7.2416 -0.0804 -0.0804 -0.0793 -0.0793 0.5949 0.5949 0.6947 0.6947 1.8086 1.8086 1.8100 1.8100 4.7053 4.7053 4.7938 4.7938 k =-0.4706 0.3764 0.6002 ( 5778 PWs) bands (ev): -29.6277 -29.6277 -29.6263 -29.6263 -13.3089 -13.3089 -13.3031 -13.3031 -13.0587 -13.0587 -13.0518 -13.0518 -12.9686 -12.9686 -12.9672 -12.9672 -7.2850 -7.2850 -7.2416 -7.2416 -0.0804 -0.0804 -0.0793 -0.0793 0.5949 0.5949 0.6947 0.6947 1.8086 1.8086 1.8100 1.8100 4.7053 4.7053 4.7938 4.7938 k =-0.4804 0.3616 0.6002 ( 5786 PWs) bands (ev): -29.6275 -29.6275 -29.6266 -29.6266 -13.3080 -13.3080 -13.3041 -13.3041 -13.0575 -13.0575 -13.0530 -13.0530 -12.9683 -12.9683 -12.9673 -12.9673 -7.2783 -7.2783 -7.2495 -7.2495 -0.0817 -0.0817 -0.0810 -0.0810 0.6167 0.6167 0.6839 0.6839 1.8110 1.8110 1.8119 1.8119 4.7087 4.7087 4.7696 4.7696 k =-0.4902 0.3469 0.6002 ( 5778 PWs) bands (ev): -29.6272 -29.6272 -29.6268 -29.6268 -13.3071 -13.3071 -13.3051 -13.3051 -13.0564 -13.0564 -13.0541 -13.0541 -12.9680 -12.9680 -12.9675 -12.9675 -7.2715 -7.2715 -7.2570 -7.2570 -0.0824 -0.0824 -0.0820 -0.0820 0.6367 0.6367 0.6705 0.6705 1.8124 1.8124 1.8129 1.8129 4.7173 4.7173 4.7483 4.7483 k =-0.5000 0.3321 0.6002 ( 5762 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3061 -13.3061 -13.3061 -13.3061 -13.0552 -13.0552 -13.0552 -13.0552 -12.9677 -12.9677 -12.9677 -12.9677 -7.2644 -7.2644 -7.2644 -7.2644 -0.0825 -0.0825 -0.0825 -0.0825 0.6547 0.6547 0.6547 0.6547 1.8131 1.8131 1.8131 1.8131 4.7307 4.7307 4.7307 4.7307 k = 0.0000 0.0000 0.6002 ( 5732 PWs) bands (ev): -29.6269 -29.6269 -29.6269 -29.6269 -13.2981 -13.2981 -13.2981 -13.2981 -13.0640 -13.0640 -13.0640 -13.0640 -12.9657 -12.9657 -12.9657 -12.9657 -7.2748 -7.2748 -7.2748 -7.2748 0.3340 0.3340 0.3340 0.3340 0.6138 0.6138 0.6138 0.6138 1.4375 1.4375 1.4375 1.4375 4.4366 4.4366 4.4366 4.4366 k = 0.0109 0.0164 0.6002 ( 5726 PWs) bands (ev): -29.6269 -29.6269 -29.6269 -29.6269 -13.2983 -13.2983 -13.2980 -13.2980 -13.0645 -13.0645 -13.0635 -13.0635 -12.9660 -12.9660 -12.9653 -12.9653 -7.2747 -7.2747 -7.2747 -7.2747 0.3293 0.3293 0.3323 0.3323 0.6139 0.6139 0.6182 0.6182 1.4364 1.4364 1.4375 1.4375 4.4380 4.4380 4.4382 4.4382 k = 0.0217 0.0327 0.6002 ( 5726 PWs) bands (ev): -29.6269 -29.6269 -29.6269 -29.6269 -13.2984 -13.2984 -13.2979 -13.2979 -13.0650 -13.0650 -13.0631 -13.0631 -12.9664 -12.9664 -12.9651 -12.9651 -7.2742 -7.2742 -7.2742 -7.2742 0.3190 0.3190 0.3246 0.3246 0.6185 0.6185 0.6267 0.6267 1.4343 1.4343 1.4366 1.4366 4.4424 4.4424 4.4428 4.4428 k = 0.0326 0.0491 0.6002 ( 5742 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.2986 -13.2986 -13.2978 -13.2978 -13.0654 -13.0654 -13.0626 -13.0626 -12.9667 -12.9667 -12.9648 -12.9648 -7.2734 -7.2734 -7.2734 -7.2734 0.3039 0.3039 0.3116 0.3116 0.6269 0.6269 0.6383 0.6383 1.4312 1.4312 1.4346 1.4346 4.4497 4.4497 4.4502 4.4502 k = 0.0435 0.0655 0.6002 ( 5754 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.2988 -13.2988 -13.2977 -13.2977 -13.0659 -13.0659 -13.0622 -13.0622 -12.9672 -12.9672 -12.9646 -12.9646 -7.2723 -7.2723 -7.2723 -7.2723 0.2852 0.2852 0.2943 0.2943 0.6380 0.6380 0.6521 0.6521 1.4271 1.4271 1.4316 1.4316 4.4596 4.4596 4.4604 4.4604 k = 0.0543 0.0818 0.6002 ( 5750 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.2990 -13.2990 -13.2976 -13.2976 -13.0664 -13.0664 -13.0618 -13.0618 -12.9676 -12.9676 -12.9644 -12.9644 -7.2709 -7.2709 -7.2709 -7.2709 0.2637 0.2637 0.2738 0.2738 0.6510 0.6510 0.6673 0.6673 1.4222 1.4222 1.4278 1.4278 4.4720 4.4720 4.4729 4.4729 k = 0.0652 0.0982 0.6002 ( 5750 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.2991 -13.2991 -13.2975 -13.2975 -13.0668 -13.0668 -13.0614 -13.0614 -12.9680 -12.9680 -12.9642 -12.9642 -7.2693 -7.2693 -7.2692 -7.2692 0.2403 0.2403 0.2510 0.2510 0.6650 0.6650 0.6831 0.6831 1.4165 1.4165 1.4232 1.4232 4.4866 4.4866 4.4877 4.4877 k = 0.0761 0.1146 0.6002 ( 5742 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.2993 -13.2993 -13.2974 -13.2974 -13.0673 -13.0673 -13.0610 -13.0610 -12.9684 -12.9684 -12.9640 -12.9640 -7.2674 -7.2674 -7.2673 -7.2673 0.2158 0.2158 0.2267 0.2267 0.6795 0.6795 0.6990 0.6990 1.4101 1.4101 1.4179 1.4179 4.5030 4.5030 4.5042 4.5042 k = 0.0870 0.1309 0.6002 ( 5734 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.2995 -13.2995 -13.2973 -13.2973 -13.0677 -13.0677 -13.0606 -13.0606 -12.9689 -12.9689 -12.9639 -12.9639 -7.2654 -7.2654 -7.2653 -7.2653 0.1905 0.1905 0.2016 0.2016 0.6940 0.6940 0.7148 0.7148 1.4031 1.4031 1.4119 1.4119 4.5209 4.5209 4.5222 4.5222 k = 0.0978 0.1473 0.6002 ( 5722 PWs) bands (ev): -29.6269 -29.6269 -29.6269 -29.6269 -13.2997 -13.2997 -13.2973 -13.2973 -13.0681 -13.0681 -13.0602 -13.0602 -12.9693 -12.9693 -12.9637 -12.9637 -7.2632 -7.2632 -7.2631 -7.2631 0.1650 0.1650 0.1761 0.1761 0.7082 0.7082 0.7302 0.7302 1.3956 1.3956 1.4055 1.4055 4.5399 4.5399 4.5412 4.5412 k = 0.1087 0.1636 0.6002 ( 5730 PWs) bands (ev): -29.6269 -29.6269 -29.6269 -29.6269 -13.2999 -13.2999 -13.2972 -13.2972 -13.0686 -13.0686 -13.0598 -13.0598 -12.9697 -12.9697 -12.9637 -12.9637 -7.2608 -7.2608 -7.2607 -7.2607 0.1397 0.1397 0.1507 0.1507 0.7220 0.7220 0.7451 0.7451 1.3879 1.3879 1.3988 1.3988 4.5596 4.5596 4.5610 4.5610 k = 0.1196 0.1800 0.6002 ( 5738 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3000 -13.3000 -13.2972 -13.2972 -13.0690 -13.0690 -13.0595 -13.0595 -12.9702 -12.9702 -12.9636 -12.9636 -7.2584 -7.2584 -7.2583 -7.2583 0.1150 0.1150 0.1258 0.1258 0.7352 0.7352 0.7592 0.7592 1.3799 1.3799 1.3918 1.3918 4.5796 4.5796 4.5810 4.5810 k = 0.1304 0.1964 0.6002 ( 5738 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3002 -13.3002 -13.2972 -13.2972 -13.0693 -13.0693 -13.0592 -13.0592 -12.9706 -12.9706 -12.9635 -12.9635 -7.2560 -7.2560 -7.2559 -7.2559 0.0910 0.0910 0.1017 0.1017 0.7476 0.7476 0.7725 0.7725 1.3719 1.3719 1.3847 1.3847 4.5995 4.5995 4.6008 4.6008 k = 0.1413 0.2127 0.6002 ( 5746 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3004 -13.3004 -13.2972 -13.2972 -13.0697 -13.0697 -13.0589 -13.0589 -12.9710 -12.9710 -12.9635 -12.9635 -7.2536 -7.2536 -7.2535 -7.2535 0.0682 0.0682 0.0787 0.0787 0.7592 0.7592 0.7849 0.7849 1.3639 1.3639 1.3776 1.3776 4.6189 4.6189 4.6202 4.6202 k = 0.1522 0.2291 0.6002 ( 5750 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3005 -13.3005 -13.2971 -13.2971 -13.0700 -13.0700 -13.0587 -13.0587 -12.9714 -12.9714 -12.9634 -12.9634 -7.2513 -7.2513 -7.2511 -7.2511 0.0467 0.0467 0.0571 0.0571 0.7698 0.7698 0.7963 0.7963 1.3561 1.3561 1.3707 1.3707 4.6376 4.6376 4.6388 4.6388 k = 0.1630 0.2455 0.6002 ( 5742 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3007 -13.3007 -13.2971 -13.2971 -13.0703 -13.0703 -13.0584 -13.0584 -12.9717 -12.9717 -12.9634 -12.9634 -7.2491 -7.2491 -7.2489 -7.2489 0.0269 0.0269 0.0371 0.0371 0.7796 0.7796 0.8068 0.8068 1.3487 1.3487 1.3642 1.3642 4.6551 4.6551 4.6563 4.6563 k = 0.1739 0.2618 0.6002 ( 5742 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3008 -13.3008 -13.2971 -13.2971 -13.0706 -13.0706 -13.0582 -13.0582 -12.9720 -12.9720 -12.9634 -12.9634 -7.2470 -7.2470 -7.2468 -7.2468 0.0089 0.0089 0.0190 0.0190 0.7883 0.7883 0.8162 0.8162 1.3417 1.3417 1.3580 1.3580 4.6712 4.6712 4.6723 4.6723 k = 0.1848 0.2782 0.6002 ( 5742 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3009 -13.3009 -13.2971 -13.2971 -13.0708 -13.0708 -13.0580 -13.0580 -12.9723 -12.9723 -12.9634 -12.9634 -7.2451 -7.2451 -7.2449 -7.2449 -0.0071 -0.0071 0.0028 0.0028 0.7960 0.7960 0.8245 0.8245 1.3354 1.3354 1.3524 1.3524 4.6856 4.6856 4.6867 4.6867 k = 0.1957 0.2946 0.6002 ( 5742 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3010 -13.3010 -13.2971 -13.2971 -13.0710 -13.0710 -13.0579 -13.0579 -12.9726 -12.9726 -12.9634 -12.9634 -7.2434 -7.2434 -7.2433 -7.2433 -0.0209 -0.0209 -0.0111 -0.0111 0.8026 0.8026 0.8316 0.8316 1.3298 1.3298 1.3474 1.3474 4.6982 4.6982 4.6992 4.6992 k = 0.2065 0.3109 0.6002 ( 5746 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3011 -13.3011 -13.2971 -13.2971 -13.0712 -13.0712 -13.0577 -13.0577 -12.9728 -12.9728 -12.9634 -12.9634 -7.2420 -7.2420 -7.2418 -7.2418 -0.0324 -0.0324 -0.0227 -0.0227 0.8080 0.8080 0.8376 0.8376 1.3250 1.3250 1.3432 1.3432 4.7088 4.7088 4.7097 4.7097 k = 0.2174 0.3273 0.6002 ( 5744 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3012 -13.3012 -13.2971 -13.2971 -13.0713 -13.0713 -13.0576 -13.0576 -12.9729 -12.9729 -12.9634 -12.9634 -7.2409 -7.2409 -7.2407 -7.2407 -0.0415 -0.0415 -0.0319 -0.0319 0.8123 0.8123 0.8422 0.8422 1.3212 1.3212 1.3398 1.3398 4.7171 4.7171 4.7180 4.7180 k = 0.2283 0.3437 0.6002 ( 5744 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3012 -13.3012 -13.2971 -13.2971 -13.0714 -13.0714 -13.0576 -13.0576 -12.9731 -12.9731 -12.9634 -12.9634 -7.2401 -7.2401 -7.2399 -7.2399 -0.0480 -0.0480 -0.0385 -0.0385 0.8154 0.8154 0.8456 0.8456 1.3184 1.3184 1.3373 1.3373 4.7232 4.7232 4.7240 4.7240 k = 0.2391 0.3600 0.6002 ( 5740 PWs) bands (ev): -29.6270 -29.6270 -29.6270 -29.6270 -13.3012 -13.3012 -13.2971 -13.2971 -13.0714 -13.0714 -13.0575 -13.0575 -12.9731 -12.9731 -12.9634 -12.9634 -7.2396 -7.2396 -7.2394 -7.2394 -0.0520 -0.0520 -0.0425 -0.0425 0.8172 0.8172 0.8476 0.8476 1.3167 1.3167 1.3358 1.3358 4.7269 4.7269 4.7276 4.7276 k = 0.2500 0.3764 0.6002 ( 5728 PWs) bands (ev): -29.6269 -29.6269 -29.6269 -29.6269 -13.3012 -13.3012 -13.2971 -13.2971 -13.0715 -13.0715 -13.0575 -13.0575 -12.9731 -12.9731 -12.9634 -12.9634 -7.2394 -7.2394 -7.2392 -7.2392 -0.0533 -0.0533 -0.0438 -0.0438 0.8178 0.8178 0.8483 0.8483 1.3161 1.3161 1.3353 1.3353 4.7281 4.7281 4.7288 4.7288 Writing output data file KP.save init_run : 0.29s CPU 0.43s WALL ( 1 calls) electrons : 102.83s CPU 104.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 102.83s CPU 104.62s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.08s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 269 calls) cegterg : 91.55s CPU 92.44s WALL ( 341 calls) Called by sum_band: Called by *egterg: h_psi : 64.63s CPU 65.40s WALL ( 5835 calls) s_psi : 3.00s CPU 3.04s WALL ( 5835 calls) g_psi : 0.16s CPU 0.17s WALL ( 5225 calls) cdiaghg : 23.28s CPU 23.62s WALL ( 5494 calls) cegterg:over : 3.09s CPU 2.99s WALL ( 5225 calls) cegterg:upda : 3.01s CPU 3.07s WALL ( 5225 calls) cegterg:last : 1.43s CPU 1.46s WALL ( 879 calls) cdiaghg:chol : 1.28s CPU 1.36s WALL ( 5494 calls) cdiaghg:inve : 0.64s CPU 0.65s WALL ( 5494 calls) cdiaghg:para : 1.42s CPU 1.39s WALL ( 10988 calls) Called by h_psi: h_psi:vloc : 57.95s CPU 58.59s WALL ( 5835 calls) h_psi:vnl : 6.54s CPU 6.65s WALL ( 5835 calls) add_vuspsi : 3.37s CPU 3.47s WALL ( 5835 calls) General routines calbec : 3.14s CPU 3.16s WALL ( 5835 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 51.81s CPU 52.46s WALL ( 415600 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.67s WALL ( 538 calls) Parallel routines fft_scatter : 15.78s CPU 15.99s WALL ( 415623 calls) PWSCF : 1m54.54s CPU 2m 4.95s WALL This run was terminated on: 19:41:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=