Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:54 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: ./Ge.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 11 3 336 186 33 Max 18 12 4 341 198 38 Sum 599 425 131 12161 6977 1245 bravais-lattice index = 14 lattice parameter (alat) = 8.6530 a.u. unit-cell volume = 578.1946 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.652971 celldm(2)= 1.000000 celldm(3)= 1.019228 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.483033 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.483033 0.875602 0.000000 ) a(3) = ( 0.000000 0.000000 1.019228 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.551658 -0.000000 ) b(2) = ( 0.000000 1.142071 -0.000000 ) b(3) = ( 0.000000 0.000000 0.981135 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.7415163 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4378012 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5096140 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.2584837 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4378012 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5096140 ) 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= 412 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024272 k( 2) = ( 0.0073293 0.0124138 -0.0000000), wk = 0.0024272 k( 3) = ( 0.0146586 0.0248276 -0.0000000), wk = 0.0024272 k( 4) = ( 0.0219878 0.0372414 -0.0000000), wk = 0.0024272 k( 5) = ( 0.0293171 0.0496553 -0.0000000), wk = 0.0024272 k( 6) = ( 0.0366464 0.0620691 -0.0000000), wk = 0.0024272 k( 7) = ( 0.0439757 0.0744829 -0.0000000), wk = 0.0024272 k( 8) = ( 0.0513050 0.0868967 -0.0000000), wk = 0.0024272 k( 9) = ( 0.0586343 0.0993105 -0.0000000), wk = 0.0024272 k( 10) = ( 0.0659635 0.1117243 -0.0000000), wk = 0.0024272 k( 11) = ( 0.0732928 0.1241381 -0.0000000), wk = 0.0024272 k( 12) = ( 0.0806221 0.1365520 -0.0000000), wk = 0.0024272 k( 13) = ( 0.0879514 0.1489658 -0.0000000), wk = 0.0024272 k( 14) = ( 0.0952807 0.1613796 -0.0000000), wk = 0.0024272 k( 15) = ( 0.1026100 0.1737934 -0.0000000), wk = 0.0024272 k( 16) = ( 0.1099392 0.1862072 -0.0000000), wk = 0.0024272 k( 17) = ( 0.1172685 0.1986210 -0.0000000), wk = 0.0024272 k( 18) = ( 0.1245978 0.2110348 -0.0000000), wk = 0.0024272 k( 19) = ( 0.1319271 0.2234487 -0.0000000), wk = 0.0024272 k( 20) = ( 0.1392564 0.2358625 -0.0000000), wk = 0.0024272 k( 21) = ( 0.1465857 0.2482763 -0.0000000), wk = 0.0024272 k( 22) = ( 0.1539149 0.2606901 -0.0000000), wk = 0.0024272 k( 23) = ( 0.1612442 0.2731039 -0.0000000), wk = 0.0024272 k( 24) = ( 0.1685735 0.2855177 -0.0000000), wk = 0.0024272 k( 25) = ( 0.1759028 0.2979316 -0.0000000), wk = 0.0024272 k( 26) = ( 0.1832321 0.3103454 -0.0000000), wk = 0.0024272 k( 27) = ( 0.1905613 0.3227592 -0.0000000), wk = 0.0024272 k( 28) = ( 0.1978906 0.3351730 -0.0000000), wk = 0.0024272 k( 29) = ( 0.2052199 0.3475868 -0.0000000), wk = 0.0024272 k( 30) = ( 0.2125492 0.3600006 -0.0000000), wk = 0.0024272 k( 31) = ( 0.2198785 0.3724144 -0.0000000), wk = 0.0024272 k( 32) = ( 0.2272078 0.3848283 -0.0000000), wk = 0.0024272 k( 33) = ( 0.2345370 0.3972421 -0.0000000), wk = 0.0024272 k( 34) = ( 0.2418663 0.4096559 -0.0000000), wk = 0.0024272 k( 35) = ( 0.2491956 0.4220697 -0.0000000), wk = 0.0024272 k( 36) = ( 0.2565249 0.4344835 -0.0000000), wk = 0.0024272 k( 37) = ( 0.2638542 0.4468973 -0.0000000), wk = 0.0024272 k( 38) = ( 0.2711834 0.4593111 -0.0000000), wk = 0.0024272 k( 39) = ( 0.2785127 0.4717250 -0.0000000), wk = 0.0024272 k( 40) = ( 0.2858420 0.4841388 -0.0000000), wk = 0.0024272 k( 41) = ( 0.2931713 0.4965526 -0.0000000), wk = 0.0024272 k( 42) = ( 0.3005006 0.5089664 -0.0000000), wk = 0.0024272 k( 43) = ( 0.3078299 0.5213802 -0.0000000), wk = 0.0024272 k( 44) = ( 0.3151591 0.5337940 -0.0000000), wk = 0.0024272 k( 45) = ( 0.3224884 0.5462079 -0.0000000), wk = 0.0024272 k( 46) = ( 0.3298177 0.5586217 -0.0000000), wk = 0.0024272 k( 47) = ( 0.3371470 0.5710355 -0.0000000), wk = 0.0024272 k( 48) = ( 0.3371470 0.5710355 -0.0000000), wk = 0.0024272 k( 49) = ( 0.3230992 0.5710355 -0.0000000), wk = 0.0024272 k( 50) = ( 0.3090514 0.5710355 -0.0000000), wk = 0.0024272 k( 51) = ( 0.2950036 0.5710355 -0.0000000), wk = 0.0024272 k( 52) = ( 0.2809558 0.5710355 -0.0000000), wk = 0.0024272 k( 53) = ( 0.2669080 0.5710355 -0.0000000), wk = 0.0024272 k( 54) = ( 0.2528602 0.5710355 -0.0000000), wk = 0.0024272 k( 55) = ( 0.2388125 0.5710355 -0.0000000), wk = 0.0024272 k( 56) = ( 0.2247647 0.5710355 -0.0000000), wk = 0.0024272 k( 57) = ( 0.2107169 0.5710355 -0.0000000), wk = 0.0024272 k( 58) = ( 0.1966691 0.5710355 -0.0000000), wk = 0.0024272 k( 59) = ( 0.1826213 0.5710355 -0.0000000), wk = 0.0024272 k( 60) = ( 0.1685735 0.5710355 -0.0000000), wk = 0.0024272 k( 61) = ( 0.1545257 0.5710355 -0.0000000), wk = 0.0024272 k( 62) = ( 0.1404779 0.5710355 -0.0000000), wk = 0.0024272 k( 63) = ( 0.1264301 0.5710355 -0.0000000), wk = 0.0024272 k( 64) = ( 0.1123823 0.5710355 -0.0000000), wk = 0.0024272 k( 65) = ( 0.0983345 0.5710355 -0.0000000), wk = 0.0024272 k( 66) = ( 0.0842867 0.5710355 -0.0000000), wk = 0.0024272 k( 67) = ( 0.0702390 0.5710355 -0.0000000), wk = 0.0024272 k( 68) = ( 0.0561912 0.5710355 -0.0000000), wk = 0.0024272 k( 69) = ( 0.0421434 0.5710355 -0.0000000), wk = 0.0024272 k( 70) = ( 0.0280956 0.5710355 -0.0000000), wk = 0.0024272 k( 71) = ( 0.0140478 0.5710355 -0.0000000), wk = 0.0024272 k( 72) = ( 0.0000000 0.5710355 -0.0000000), wk = 0.0024272 k( 73) = ( 0.0000000 0.5710355 -0.0000000), wk = 0.0024272 k( 74) = ( 0.0000000 0.5710355 0.0144284), wk = 0.0024272 k( 75) = ( 0.0000000 0.5710355 0.0288569), wk = 0.0024272 k( 76) = ( 0.0000000 0.5710355 0.0432854), wk = 0.0024272 k( 77) = ( 0.0000000 0.5710355 0.0577138), wk = 0.0024272 k( 78) = ( 0.0000000 0.5710355 0.0721423), wk = 0.0024272 k( 79) = ( 0.0000000 0.5710355 0.0865707), wk = 0.0024272 k( 80) = ( 0.0000000 0.5710355 0.1009992), wk = 0.0024272 k( 81) = ( 0.0000000 0.5710355 0.1154276), wk = 0.0024272 k( 82) = ( 0.0000000 0.5710355 0.1298561), wk = 0.0024272 k( 83) = ( 0.0000000 0.5710355 0.1442845), wk = 0.0024272 k( 84) = ( 0.0000000 0.5710355 0.1587130), wk = 0.0024272 k( 85) = ( 0.0000000 0.5710355 0.1731414), wk = 0.0024272 k( 86) = ( 0.0000000 0.5710355 0.1875699), wk = 0.0024272 k( 87) = ( 0.0000000 0.5710355 0.2019983), wk = 0.0024272 k( 88) = ( 0.0000000 0.5710355 0.2164268), wk = 0.0024272 k( 89) = ( 0.0000000 0.5710355 0.2308552), wk = 0.0024272 k( 90) = ( 0.0000000 0.5710355 0.2452837), wk = 0.0024272 k( 91) = ( 0.0000000 0.5710355 0.2597121), wk = 0.0024272 k( 92) = ( 0.0000000 0.5710355 0.2741406), wk = 0.0024272 k( 93) = ( 0.0000000 0.5710355 0.2885690), wk = 0.0024272 k( 94) = ( 0.0000000 0.5710355 0.3029975), wk = 0.0024272 k( 95) = ( 0.0000000 0.5710355 0.3174259), wk = 0.0024272 k( 96) = ( 0.0000000 0.5710355 0.3318544), wk = 0.0024272 k( 97) = ( 0.0000000 0.5710355 0.3462828), wk = 0.0024272 k( 98) = ( 0.0000000 0.5710355 0.3607113), wk = 0.0024272 k( 99) = ( 0.0000000 0.5710355 0.3751397), wk = 0.0024272 k( 100) = ( 0.0000000 0.5710355 0.3895682), wk = 0.0024272 k( 101) = ( 0.0000000 0.5710355 0.4039966), wk = 0.0024272 k( 102) = ( 0.0000000 0.5710355 0.4184251), wk = 0.0024272 k( 103) = ( 0.0000000 0.5710355 0.4328535), wk = 0.0024272 k( 104) = ( 0.0000000 0.5710355 0.4472820), wk = 0.0024272 k( 105) = ( 0.0000000 0.5710355 0.4617104), wk = 0.0024272 k( 106) = ( 0.0000000 0.5710355 0.4761389), wk = 0.0024272 k( 107) = ( 0.0000000 0.5710355 0.4905673), wk = 0.0024272 k( 108) = ( 0.0000000 0.5710355 0.4905673), wk = 0.0024272 k( 109) = ( 0.0140478 0.5710355 0.4905673), wk = 0.0024272 k( 110) = ( 0.0280956 0.5710355 0.4905673), wk = 0.0024272 k( 111) = ( 0.0421434 0.5710355 0.4905673), wk = 0.0024272 k( 112) = ( 0.0561912 0.5710355 0.4905673), wk = 0.0024272 k( 113) = ( 0.0702390 0.5710355 0.4905673), wk = 0.0024272 k( 114) = ( 0.0842867 0.5710355 0.4905673), wk = 0.0024272 k( 115) = ( 0.0983345 0.5710355 0.4905673), wk = 0.0024272 k( 116) = ( 0.1123823 0.5710355 0.4905673), wk = 0.0024272 k( 117) = ( 0.1264301 0.5710355 0.4905673), wk = 0.0024272 k( 118) = ( 0.1404779 0.5710355 0.4905673), wk = 0.0024272 k( 119) = ( 0.1545257 0.5710355 0.4905673), wk = 0.0024272 k( 120) = ( 0.1685735 0.5710355 0.4905673), wk = 0.0024272 k( 121) = ( 0.1826213 0.5710355 0.4905673), wk = 0.0024272 k( 122) = ( 0.1966691 0.5710355 0.4905673), wk = 0.0024272 k( 123) = ( 0.2107169 0.5710355 0.4905673), wk = 0.0024272 k( 124) = ( 0.2247647 0.5710355 0.4905673), wk = 0.0024272 k( 125) = ( 0.2388125 0.5710355 0.4905673), wk = 0.0024272 k( 126) = ( 0.2528602 0.5710355 0.4905673), wk = 0.0024272 k( 127) = ( 0.2669080 0.5710355 0.4905673), wk = 0.0024272 k( 128) = ( 0.2809558 0.5710355 0.4905673), wk = 0.0024272 k( 129) = ( 0.2950036 0.5710355 0.4905673), wk = 0.0024272 k( 130) = ( 0.3090514 0.5710355 0.4905673), wk = 0.0024272 k( 131) = ( 0.3230992 0.5710355 0.4905673), wk = 0.0024272 k( 132) = ( 0.3371470 0.5710355 0.4905673), wk = 0.0024272 k( 133) = ( 0.3371470 0.5710355 0.4905673), wk = 0.0024272 k( 134) = ( 0.3298177 0.5586217 0.4905673), wk = 0.0024272 k( 135) = ( 0.3224884 0.5462079 0.4905673), wk = 0.0024272 k( 136) = ( 0.3151591 0.5337940 0.4905673), wk = 0.0024272 k( 137) = ( 0.3078299 0.5213802 0.4905673), wk = 0.0024272 k( 138) = ( 0.3005006 0.5089664 0.4905673), wk = 0.0024272 k( 139) = ( 0.2931713 0.4965526 0.4905673), wk = 0.0024272 k( 140) = ( 0.2858420 0.4841388 0.4905673), wk = 0.0024272 k( 141) = ( 0.2785127 0.4717250 0.4905673), wk = 0.0024272 k( 142) = ( 0.2711834 0.4593111 0.4905673), wk = 0.0024272 k( 143) = ( 0.2638542 0.4468973 0.4905673), wk = 0.0024272 k( 144) = ( 0.2565249 0.4344835 0.4905673), wk = 0.0024272 k( 145) = ( 0.2491956 0.4220697 0.4905673), wk = 0.0024272 k( 146) = ( 0.2418663 0.4096559 0.4905673), wk = 0.0024272 k( 147) = ( 0.2345370 0.3972421 0.4905673), wk = 0.0024272 k( 148) = ( 0.2272078 0.3848283 0.4905673), wk = 0.0024272 k( 149) = ( 0.2198785 0.3724144 0.4905673), wk = 0.0024272 k( 150) = ( 0.2125492 0.3600006 0.4905673), wk = 0.0024272 k( 151) = ( 0.2052199 0.3475868 0.4905673), wk = 0.0024272 k( 152) = ( 0.1978906 0.3351730 0.4905673), wk = 0.0024272 k( 153) = ( 0.1905613 0.3227592 0.4905673), wk = 0.0024272 k( 154) = ( 0.1832321 0.3103454 0.4905673), wk = 0.0024272 k( 155) = ( 0.1759028 0.2979316 0.4905673), wk = 0.0024272 k( 156) = ( 0.1685735 0.2855177 0.4905673), wk = 0.0024272 k( 157) = ( 0.1612442 0.2731039 0.4905673), wk = 0.0024272 k( 158) = ( 0.1539149 0.2606901 0.4905673), wk = 0.0024272 k( 159) = ( 0.1465857 0.2482763 0.4905673), wk = 0.0024272 k( 160) = ( 0.1392564 0.2358625 0.4905673), wk = 0.0024272 k( 161) = ( 0.1319271 0.2234487 0.4905673), wk = 0.0024272 k( 162) = ( 0.1245978 0.2110348 0.4905673), wk = 0.0024272 k( 163) = ( 0.1172685 0.1986210 0.4905673), wk = 0.0024272 k( 164) = ( 0.1099392 0.1862072 0.4905673), wk = 0.0024272 k( 165) = ( 0.1026100 0.1737934 0.4905673), wk = 0.0024272 k( 166) = ( 0.0952807 0.1613796 0.4905673), wk = 0.0024272 k( 167) = ( 0.0879514 0.1489658 0.4905673), wk = 0.0024272 k( 168) = ( 0.0806221 0.1365520 0.4905673), wk = 0.0024272 k( 169) = ( 0.0732928 0.1241381 0.4905673), wk = 0.0024272 k( 170) = ( 0.0659635 0.1117243 0.4905673), wk = 0.0024272 k( 171) = ( 0.0586343 0.0993105 0.4905673), wk = 0.0024272 k( 172) = ( 0.0513050 0.0868967 0.4905673), wk = 0.0024272 k( 173) = ( 0.0439757 0.0744829 0.4905673), wk = 0.0024272 k( 174) = ( 0.0366464 0.0620691 0.4905673), wk = 0.0024272 k( 175) = ( 0.0293171 0.0496553 0.4905673), wk = 0.0024272 k( 176) = ( 0.0219878 0.0372414 0.4905673), wk = 0.0024272 k( 177) = ( 0.0146586 0.0248276 0.4905673), wk = 0.0024272 k( 178) = ( 0.0073293 0.0124138 0.4905673), wk = 0.0024272 k( 179) = ( 0.0000000 0.0000000 0.4905673), wk = 0.0024272 k( 180) = ( 0.0000000 0.0000000 0.4905673), wk = 0.0024272 k( 181) = ( 0.0000000 0.0000000 0.4761389), wk = 0.0024272 k( 182) = ( 0.0000000 0.0000000 0.4617104), wk = 0.0024272 k( 183) = ( 0.0000000 0.0000000 0.4472820), wk = 0.0024272 k( 184) = ( 0.0000000 0.0000000 0.4328535), wk = 0.0024272 k( 185) = ( 0.0000000 0.0000000 0.4184251), wk = 0.0024272 k( 186) = ( 0.0000000 0.0000000 0.4039966), wk = 0.0024272 k( 187) = ( 0.0000000 0.0000000 0.3895682), wk = 0.0024272 k( 188) = ( 0.0000000 0.0000000 0.3751397), wk = 0.0024272 k( 189) = ( 0.0000000 0.0000000 0.3607113), wk = 0.0024272 k( 190) = ( 0.0000000 0.0000000 0.3462828), wk = 0.0024272 k( 191) = ( 0.0000000 0.0000000 0.3318544), wk = 0.0024272 k( 192) = ( 0.0000000 0.0000000 0.3174259), wk = 0.0024272 k( 193) = ( 0.0000000 0.0000000 0.3029975), wk = 0.0024272 k( 194) = ( 0.0000000 0.0000000 0.2885690), wk = 0.0024272 k( 195) = ( 0.0000000 0.0000000 0.2741406), wk = 0.0024272 k( 196) = ( 0.0000000 0.0000000 0.2597121), wk = 0.0024272 k( 197) = ( 0.0000000 0.0000000 0.2452837), wk = 0.0024272 k( 198) = ( 0.0000000 0.0000000 0.2308552), wk = 0.0024272 k( 199) = ( 0.0000000 0.0000000 0.2164268), wk = 0.0024272 k( 200) = ( 0.0000000 0.0000000 0.2019983), wk = 0.0024272 k( 201) = ( 0.0000000 0.0000000 0.1875699), wk = 0.0024272 k( 202) = ( 0.0000000 0.0000000 0.1731414), wk = 0.0024272 k( 203) = ( 0.0000000 0.0000000 0.1587130), wk = 0.0024272 k( 204) = ( 0.0000000 0.0000000 0.1442845), wk = 0.0024272 k( 205) = ( 0.0000000 0.0000000 0.1298561), wk = 0.0024272 k( 206) = ( 0.0000000 0.0000000 0.1154276), wk = 0.0024272 k( 207) = ( 0.0000000 0.0000000 0.1009992), wk = 0.0024272 k( 208) = ( 0.0000000 0.0000000 0.0865707), wk = 0.0024272 k( 209) = ( 0.0000000 0.0000000 0.0721423), wk = 0.0024272 k( 210) = ( 0.0000000 0.0000000 0.0577138), wk = 0.0024272 k( 211) = ( 0.0000000 0.0000000 0.0432854), wk = 0.0024272 k( 212) = ( 0.0000000 0.0000000 0.0288569), wk = 0.0024272 k( 213) = ( 0.0000000 0.0000000 0.0144284), wk = 0.0024272 k( 214) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024272 k( 215) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024272 k( 216) = ( -0.0125000 0.0073802 0.0000000), wk = 0.0024272 k( 217) = ( -0.0250000 0.0147603 0.0000000), wk = 0.0024272 k( 218) = ( -0.0375000 0.0221405 0.0000000), wk = 0.0024272 k( 219) = ( -0.0500000 0.0295207 0.0000000), wk = 0.0024272 k( 220) = ( -0.0625000 0.0369008 0.0000000), wk = 0.0024272 k( 221) = ( -0.0750000 0.0442810 0.0000000), wk = 0.0024272 k( 222) = ( -0.0875000 0.0516612 0.0000000), wk = 0.0024272 k( 223) = ( -0.1000000 0.0590413 0.0000000), wk = 0.0024272 k( 224) = ( -0.1125000 0.0664215 0.0000000), wk = 0.0024272 k( 225) = ( -0.1250000 0.0738017 0.0000000), wk = 0.0024272 k( 226) = ( -0.1375000 0.0811818 0.0000000), wk = 0.0024272 k( 227) = ( -0.1500000 0.0885620 0.0000000), wk = 0.0024272 k( 228) = ( -0.1625000 0.0959422 0.0000000), wk = 0.0024272 k( 229) = ( -0.1750000 0.1033223 0.0000000), wk = 0.0024272 k( 230) = ( -0.1875000 0.1107025 0.0000000), wk = 0.0024272 k( 231) = ( -0.2000000 0.1180827 0.0000000), wk = 0.0024272 k( 232) = ( -0.2125000 0.1254628 0.0000000), wk = 0.0024272 k( 233) = ( -0.2250000 0.1328430 0.0000000), wk = 0.0024272 k( 234) = ( -0.2375000 0.1402232 0.0000000), wk = 0.0024272 k( 235) = ( -0.2500000 0.1476033 0.0000000), wk = 0.0024272 k( 236) = ( -0.2625000 0.1549835 0.0000000), wk = 0.0024272 k( 237) = ( -0.2750000 0.1623637 0.0000000), wk = 0.0024272 k( 238) = ( -0.2875000 0.1697438 0.0000000), wk = 0.0024272 k( 239) = ( -0.3000000 0.1771240 0.0000000), wk = 0.0024272 k( 240) = ( -0.3125000 0.1845042 0.0000000), wk = 0.0024272 k( 241) = ( -0.3250000 0.1918844 0.0000000), wk = 0.0024272 k( 242) = ( -0.3375000 0.1992645 0.0000000), wk = 0.0024272 k( 243) = ( -0.3500000 0.2066447 0.0000000), wk = 0.0024272 k( 244) = ( -0.3625000 0.2140249 0.0000000), wk = 0.0024272 k( 245) = ( -0.3750000 0.2214050 0.0000000), wk = 0.0024272 k( 246) = ( -0.3875000 0.2287852 0.0000000), wk = 0.0024272 k( 247) = ( -0.4000000 0.2361654 0.0000000), wk = 0.0024272 k( 248) = ( -0.4125000 0.2435455 0.0000000), wk = 0.0024272 k( 249) = ( -0.4250000 0.2509257 0.0000000), wk = 0.0024272 k( 250) = ( -0.4375000 0.2583059 0.0000000), wk = 0.0024272 k( 251) = ( -0.4500000 0.2656860 0.0000000), wk = 0.0024272 k( 252) = ( -0.4625000 0.2730662 0.0000000), wk = 0.0024272 k( 253) = ( -0.4750000 0.2804464 0.0000000), wk = 0.0024272 k( 254) = ( -0.4875000 0.2878265 0.0000000), wk = 0.0024272 k( 255) = ( -0.5000000 0.2952067 0.0000000), wk = 0.0024272 k( 256) = ( -0.5000000 0.2952067 0.0000000), wk = 0.0024272 k( 257) = ( -0.4925976 0.3077444 -0.0000000), wk = 0.0024272 k( 258) = ( -0.4851952 0.3202820 -0.0000000), wk = 0.0024272 k( 259) = ( -0.4777928 0.3328197 -0.0000000), wk = 0.0024272 k( 260) = ( -0.4703904 0.3453574 -0.0000000), wk = 0.0024272 k( 261) = ( -0.4629879 0.3578951 -0.0000000), wk = 0.0024272 k( 262) = ( -0.4555855 0.3704327 -0.0000000), wk = 0.0024272 k( 263) = ( -0.4481831 0.3829704 -0.0000000), wk = 0.0024272 k( 264) = ( -0.4407807 0.3955081 -0.0000000), wk = 0.0024272 k( 265) = ( -0.4333783 0.4080457 -0.0000000), wk = 0.0024272 k( 266) = ( -0.4259759 0.4205834 -0.0000000), wk = 0.0024272 k( 267) = ( -0.4185735 0.4331211 -0.0000000), wk = 0.0024272 k( 268) = ( -0.4111711 0.4456588 -0.0000000), wk = 0.0024272 k( 269) = ( -0.4037687 0.4581964 -0.0000000), wk = 0.0024272 k( 270) = ( -0.3963663 0.4707341 -0.0000000), wk = 0.0024272 k( 271) = ( -0.3889639 0.4832718 -0.0000000), wk = 0.0024272 k( 272) = ( -0.3815615 0.4958094 -0.0000000), wk = 0.0024272 k( 273) = ( -0.3741590 0.5083471 -0.0000000), wk = 0.0024272 k( 274) = ( -0.3667566 0.5208848 -0.0000000), wk = 0.0024272 k( 275) = ( -0.3593542 0.5334225 -0.0000000), wk = 0.0024272 k( 276) = ( -0.3519518 0.5459601 -0.0000000), wk = 0.0024272 k( 277) = ( -0.3445494 0.5584978 -0.0000000), wk = 0.0024272 k( 278) = ( -0.3371470 0.5710355 -0.0000000), wk = 0.0024272 k( 279) = ( -0.3371470 0.5710355 -0.0000000), wk = 0.0024272 k( 280) = ( -0.3371470 0.5710355 0.0144284), wk = 0.0024272 k( 281) = ( -0.3371470 0.5710355 0.0288569), wk = 0.0024272 k( 282) = ( -0.3371470 0.5710355 0.0432854), wk = 0.0024272 k( 283) = ( -0.3371470 0.5710355 0.0577138), wk = 0.0024272 k( 284) = ( -0.3371470 0.5710355 0.0721423), wk = 0.0024272 k( 285) = ( -0.3371470 0.5710355 0.0865707), wk = 0.0024272 k( 286) = ( -0.3371470 0.5710355 0.1009992), wk = 0.0024272 k( 287) = ( -0.3371470 0.5710355 0.1154276), wk = 0.0024272 k( 288) = ( -0.3371470 0.5710355 0.1298561), wk = 0.0024272 k( 289) = ( -0.3371470 0.5710355 0.1442845), wk = 0.0024272 k( 290) = ( -0.3371470 0.5710355 0.1587130), wk = 0.0024272 k( 291) = ( -0.3371470 0.5710355 0.1731414), wk = 0.0024272 k( 292) = ( -0.3371470 0.5710355 0.1875699), wk = 0.0024272 k( 293) = ( -0.3371470 0.5710355 0.2019983), wk = 0.0024272 k( 294) = ( -0.3371470 0.5710355 0.2164268), wk = 0.0024272 k( 295) = ( -0.3371470 0.5710355 0.2308552), wk = 0.0024272 k( 296) = ( -0.3371470 0.5710355 0.2452837), wk = 0.0024272 k( 297) = ( -0.3371470 0.5710355 0.2597121), wk = 0.0024272 k( 298) = ( -0.3371470 0.5710355 0.2741406), wk = 0.0024272 k( 299) = ( -0.3371470 0.5710355 0.2885690), wk = 0.0024272 k( 300) = ( -0.3371470 0.5710355 0.3029975), wk = 0.0024272 k( 301) = ( -0.3371470 0.5710355 0.3174259), wk = 0.0024272 k( 302) = ( -0.3371470 0.5710355 0.3318544), wk = 0.0024272 k( 303) = ( -0.3371470 0.5710355 0.3462828), wk = 0.0024272 k( 304) = ( -0.3371470 0.5710355 0.3607113), wk = 0.0024272 k( 305) = ( -0.3371470 0.5710355 0.3751397), wk = 0.0024272 k( 306) = ( -0.3371470 0.5710355 0.3895682), wk = 0.0024272 k( 307) = ( -0.3371470 0.5710355 0.4039966), wk = 0.0024272 k( 308) = ( -0.3371470 0.5710355 0.4184251), wk = 0.0024272 k( 309) = ( -0.3371470 0.5710355 0.4328535), wk = 0.0024272 k( 310) = ( -0.3371470 0.5710355 0.4472820), wk = 0.0024272 k( 311) = ( -0.3371470 0.5710355 0.4617104), wk = 0.0024272 k( 312) = ( -0.3371470 0.5710355 0.4761389), wk = 0.0024272 k( 313) = ( -0.3371470 0.5710355 0.4905673), wk = 0.0024272 k( 314) = ( -0.3371470 0.5710355 0.4905673), wk = 0.0024272 k( 315) = ( -0.3445494 0.5584978 0.4905673), wk = 0.0024272 k( 316) = ( -0.3519518 0.5459601 0.4905673), wk = 0.0024272 k( 317) = ( -0.3593542 0.5334225 0.4905673), wk = 0.0024272 k( 318) = ( -0.3667566 0.5208848 0.4905673), wk = 0.0024272 k( 319) = ( -0.3741590 0.5083471 0.4905673), wk = 0.0024272 k( 320) = ( -0.3815615 0.4958094 0.4905673), wk = 0.0024272 k( 321) = ( -0.3889639 0.4832718 0.4905673), wk = 0.0024272 k( 322) = ( -0.3963663 0.4707341 0.4905673), wk = 0.0024272 k( 323) = ( -0.4037687 0.4581964 0.4905673), wk = 0.0024272 k( 324) = ( -0.4111711 0.4456588 0.4905673), wk = 0.0024272 k( 325) = ( -0.4185735 0.4331211 0.4905673), wk = 0.0024272 k( 326) = ( -0.4259759 0.4205834 0.4905673), wk = 0.0024272 k( 327) = ( -0.4333783 0.4080457 0.4905673), wk = 0.0024272 k( 328) = ( -0.4407807 0.3955081 0.4905673), wk = 0.0024272 k( 329) = ( -0.4481831 0.3829704 0.4905673), wk = 0.0024272 k( 330) = ( -0.4555855 0.3704327 0.4905673), wk = 0.0024272 k( 331) = ( -0.4629879 0.3578951 0.4905673), wk = 0.0024272 k( 332) = ( -0.4703904 0.3453574 0.4905673), wk = 0.0024272 k( 333) = ( -0.4777928 0.3328197 0.4905673), wk = 0.0024272 k( 334) = ( -0.4851952 0.3202820 0.4905673), wk = 0.0024272 k( 335) = ( -0.4925976 0.3077444 0.4905673), wk = 0.0024272 k( 336) = ( -0.5000000 0.2952067 0.4905673), wk = 0.0024272 k( 337) = ( -0.5000000 0.2952067 0.4905673), wk = 0.0024272 k( 338) = ( -0.5000000 0.2952067 0.4761389), wk = 0.0024272 k( 339) = ( -0.5000000 0.2952067 0.4617104), wk = 0.0024272 k( 340) = ( -0.5000000 0.2952067 0.4472820), wk = 0.0024272 k( 341) = ( -0.5000000 0.2952067 0.4328535), wk = 0.0024272 k( 342) = ( -0.5000000 0.2952067 0.4184251), wk = 0.0024272 k( 343) = ( -0.5000000 0.2952067 0.4039966), wk = 0.0024272 k( 344) = ( -0.5000000 0.2952067 0.3895682), wk = 0.0024272 k( 345) = ( -0.5000000 0.2952067 0.3751397), wk = 0.0024272 k( 346) = ( -0.5000000 0.2952067 0.3607113), wk = 0.0024272 k( 347) = ( -0.5000000 0.2952067 0.3462828), wk = 0.0024272 k( 348) = ( -0.5000000 0.2952067 0.3318544), wk = 0.0024272 k( 349) = ( -0.5000000 0.2952067 0.3174259), wk = 0.0024272 k( 350) = ( -0.5000000 0.2952067 0.3029975), wk = 0.0024272 k( 351) = ( -0.5000000 0.2952067 0.2885690), wk = 0.0024272 k( 352) = ( -0.5000000 0.2952067 0.2741406), wk = 0.0024272 k( 353) = ( -0.5000000 0.2952067 0.2597121), wk = 0.0024272 k( 354) = ( -0.5000000 0.2952067 0.2452837), wk = 0.0024272 k( 355) = ( -0.5000000 0.2952067 0.2308552), wk = 0.0024272 k( 356) = ( -0.5000000 0.2952067 0.2164268), wk = 0.0024272 k( 357) = ( -0.5000000 0.2952067 0.2019983), wk = 0.0024272 k( 358) = ( -0.5000000 0.2952067 0.1875699), wk = 0.0024272 k( 359) = ( -0.5000000 0.2952067 0.1731414), wk = 0.0024272 k( 360) = ( -0.5000000 0.2952067 0.1587130), wk = 0.0024272 k( 361) = ( -0.5000000 0.2952067 0.1442845), wk = 0.0024272 k( 362) = ( -0.5000000 0.2952067 0.1298561), wk = 0.0024272 k( 363) = ( -0.5000000 0.2952067 0.1154276), wk = 0.0024272 k( 364) = ( -0.5000000 0.2952067 0.1009992), wk = 0.0024272 k( 365) = ( -0.5000000 0.2952067 0.0865707), wk = 0.0024272 k( 366) = ( -0.5000000 0.2952067 0.0721423), wk = 0.0024272 k( 367) = ( -0.5000000 0.2952067 0.0577138), wk = 0.0024272 k( 368) = ( -0.5000000 0.2952067 0.0432854), wk = 0.0024272 k( 369) = ( -0.5000000 0.2952067 0.0288569), wk = 0.0024272 k( 370) = ( -0.5000000 0.2952067 0.0144284), wk = 0.0024272 k( 371) = ( -0.5000000 0.2952067 0.0000000), wk = 0.0024272 k( 372) = ( 0.0000000 0.0000000 0.4905673), wk = 0.0024272 k( 373) = ( -0.0125000 0.0073802 0.4905673), wk = 0.0024272 k( 374) = ( -0.0250000 0.0147603 0.4905673), wk = 0.0024272 k( 375) = ( -0.0375000 0.0221405 0.4905673), wk = 0.0024272 k( 376) = ( -0.0500000 0.0295207 0.4905673), wk = 0.0024272 k( 377) = ( -0.0625000 0.0369008 0.4905673), wk = 0.0024272 k( 378) = ( -0.0750000 0.0442810 0.4905673), wk = 0.0024272 k( 379) = ( -0.0875000 0.0516612 0.4905673), wk = 0.0024272 k( 380) = ( -0.1000000 0.0590413 0.4905673), wk = 0.0024272 k( 381) = ( -0.1125000 0.0664215 0.4905673), wk = 0.0024272 k( 382) = ( -0.1250000 0.0738017 0.4905673), wk = 0.0024272 k( 383) = ( -0.1375000 0.0811818 0.4905673), wk = 0.0024272 k( 384) = ( -0.1500000 0.0885620 0.4905673), wk = 0.0024272 k( 385) = ( -0.1625000 0.0959422 0.4905673), wk = 0.0024272 k( 386) = ( -0.1750000 0.1033223 0.4905673), wk = 0.0024272 k( 387) = ( -0.1875000 0.1107025 0.4905673), wk = 0.0024272 k( 388) = ( -0.2000000 0.1180827 0.4905673), wk = 0.0024272 k( 389) = ( -0.2125000 0.1254628 0.4905673), wk = 0.0024272 k( 390) = ( -0.2250000 0.1328430 0.4905673), wk = 0.0024272 k( 391) = ( -0.2375000 0.1402232 0.4905673), wk = 0.0024272 k( 392) = ( -0.2500000 0.1476033 0.4905673), wk = 0.0024272 k( 393) = ( -0.2625000 0.1549835 0.4905673), wk = 0.0024272 k( 394) = ( -0.2750000 0.1623637 0.4905673), wk = 0.0024272 k( 395) = ( -0.2875000 0.1697438 0.4905673), wk = 0.0024272 k( 396) = ( -0.3000000 0.1771240 0.4905673), wk = 0.0024272 k( 397) = ( -0.3125000 0.1845042 0.4905673), wk = 0.0024272 k( 398) = ( -0.3250000 0.1918844 0.4905673), wk = 0.0024272 k( 399) = ( -0.3375000 0.1992645 0.4905673), wk = 0.0024272 k( 400) = ( -0.3500000 0.2066447 0.4905673), wk = 0.0024272 k( 401) = ( -0.3625000 0.2140249 0.4905673), wk = 0.0024272 k( 402) = ( -0.3750000 0.2214050 0.4905673), wk = 0.0024272 k( 403) = ( -0.3875000 0.2287852 0.4905673), wk = 0.0024272 k( 404) = ( -0.4000000 0.2361654 0.4905673), wk = 0.0024272 k( 405) = ( -0.4125000 0.2435455 0.4905673), wk = 0.0024272 k( 406) = ( -0.4250000 0.2509257 0.4905673), wk = 0.0024272 k( 407) = ( -0.4375000 0.2583059 0.4905673), wk = 0.0024272 k( 408) = ( -0.4500000 0.2656860 0.4905673), wk = 0.0024272 k( 409) = ( -0.4625000 0.2730662 0.4905673), wk = 0.0024272 k( 410) = ( -0.4750000 0.2804464 0.4905673), wk = 0.0024272 k( 411) = ( -0.4875000 0.2878265 0.4905673), wk = 0.0024272 k( 412) = ( -0.5000000 0.2952067 0.4905673), wk = 0.0024272 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024272 k( 2) = ( 0.0073293 0.0073293 -0.0000000), wk = 0.0024272 k( 3) = ( 0.0146586 0.0146586 -0.0000000), wk = 0.0024272 k( 4) = ( 0.0219878 0.0219878 0.0000000), wk = 0.0024272 k( 5) = ( 0.0293171 0.0293171 -0.0000000), wk = 0.0024272 k( 6) = ( 0.0366464 0.0366464 -0.0000000), wk = 0.0024272 k( 7) = ( 0.0439757 0.0439757 -0.0000000), wk = 0.0024272 k( 8) = ( 0.0513050 0.0513050 -0.0000000), wk = 0.0024272 k( 9) = ( 0.0586343 0.0586343 -0.0000000), wk = 0.0024272 k( 10) = ( 0.0659635 0.0659635 -0.0000000), wk = 0.0024272 k( 11) = ( 0.0732928 0.0732928 -0.0000000), wk = 0.0024272 k( 12) = ( 0.0806221 0.0806221 -0.0000000), wk = 0.0024272 k( 13) = ( 0.0879514 0.0879514 0.0000000), wk = 0.0024272 k( 14) = ( 0.0952807 0.0952807 -0.0000000), wk = 0.0024272 k( 15) = ( 0.1026100 0.1026099 -0.0000000), wk = 0.0024272 k( 16) = ( 0.1099392 0.1099392 -0.0000000), wk = 0.0024272 k( 17) = ( 0.1172685 0.1172685 -0.0000000), wk = 0.0024272 k( 18) = ( 0.1245978 0.1245978 -0.0000000), wk = 0.0024272 k( 19) = ( 0.1319271 0.1319271 -0.0000000), wk = 0.0024272 k( 20) = ( 0.1392564 0.1392564 0.0000000), wk = 0.0024272 k( 21) = ( 0.1465857 0.1465856 -0.0000000), wk = 0.0024272 k( 22) = ( 0.1539149 0.1539149 -0.0000000), wk = 0.0024272 k( 23) = ( 0.1612442 0.1612442 -0.0000000), wk = 0.0024272 k( 24) = ( 0.1685735 0.1685735 0.0000000), wk = 0.0024272 k( 25) = ( 0.1759028 0.1759028 0.0000000), wk = 0.0024272 k( 26) = ( 0.1832321 0.1832321 -0.0000000), wk = 0.0024272 k( 27) = ( 0.1905613 0.1905613 -0.0000000), wk = 0.0024272 k( 28) = ( 0.1978906 0.1978906 -0.0000000), wk = 0.0024272 k( 29) = ( 0.2052199 0.2052199 0.0000000), wk = 0.0024272 k( 30) = ( 0.2125492 0.2125492 -0.0000000), wk = 0.0024272 k( 31) = ( 0.2198785 0.2198785 0.0000000), wk = 0.0024272 k( 32) = ( 0.2272078 0.2272078 -0.0000000), wk = 0.0024272 k( 33) = ( 0.2345370 0.2345370 -0.0000000), wk = 0.0024272 k( 34) = ( 0.2418663 0.2418663 0.0000000), wk = 0.0024272 k( 35) = ( 0.2491956 0.2491956 -0.0000000), wk = 0.0024272 k( 36) = ( 0.2565249 0.2565249 -0.0000000), wk = 0.0024272 k( 37) = ( 0.2638542 0.2638542 -0.0000000), wk = 0.0024272 k( 38) = ( 0.2711834 0.2711834 0.0000000), wk = 0.0024272 k( 39) = ( 0.2785127 0.2785127 0.0000000), wk = 0.0024272 k( 40) = ( 0.2858420 0.2858420 -0.0000000), wk = 0.0024272 k( 41) = ( 0.2931713 0.2931713 -0.0000000), wk = 0.0024272 k( 42) = ( 0.3005006 0.3005006 0.0000000), wk = 0.0024272 k( 43) = ( 0.3078299 0.3078299 -0.0000000), wk = 0.0024272 k( 44) = ( 0.3151591 0.3151591 -0.0000000), wk = 0.0024272 k( 45) = ( 0.3224884 0.3224884 -0.0000000), wk = 0.0024272 k( 46) = ( 0.3298177 0.3298177 -0.0000000), wk = 0.0024272 k( 47) = ( 0.3371470 0.3371470 -0.0000000), wk = 0.0024272 k( 48) = ( 0.3371470 0.3371470 -0.0000000), wk = 0.0024272 k( 49) = ( 0.3230992 0.3439325 -0.0000000), wk = 0.0024272 k( 50) = ( 0.3090514 0.3507181 -0.0000000), wk = 0.0024272 k( 51) = ( 0.2950036 0.3575036 0.0000000), wk = 0.0024272 k( 52) = ( 0.2809558 0.3642892 -0.0000000), wk = 0.0024272 k( 53) = ( 0.2669080 0.3710747 -0.0000000), wk = 0.0024272 k( 54) = ( 0.2528602 0.3778602 -0.0000000), wk = 0.0024272 k( 55) = ( 0.2388125 0.3846458 0.0000000), wk = 0.0024272 k( 56) = ( 0.2247647 0.3914313 -0.0000000), wk = 0.0024272 k( 57) = ( 0.2107169 0.3982169 0.0000000), wk = 0.0024272 k( 58) = ( 0.1966691 0.4050024 -0.0000000), wk = 0.0024272 k( 59) = ( 0.1826213 0.4117879 0.0000000), wk = 0.0024272 k( 60) = ( 0.1685735 0.4185735 -0.0000000), wk = 0.0024272 k( 61) = ( 0.1545257 0.4253590 0.0000000), wk = 0.0024272 k( 62) = ( 0.1404779 0.4321446 -0.0000000), wk = 0.0024272 k( 63) = ( 0.1264301 0.4389301 0.0000000), wk = 0.0024272 k( 64) = ( 0.1123823 0.4457157 -0.0000000), wk = 0.0024272 k( 65) = ( 0.0983345 0.4525012 0.0000000), wk = 0.0024272 k( 66) = ( 0.0842867 0.4592867 -0.0000000), wk = 0.0024272 k( 67) = ( 0.0702390 0.4660723 0.0000000), wk = 0.0024272 k( 68) = ( 0.0561912 0.4728578 -0.0000000), wk = 0.0024272 k( 69) = ( 0.0421434 0.4796434 0.0000000), wk = 0.0024272 k( 70) = ( 0.0280956 0.4864289 -0.0000000), wk = 0.0024272 k( 71) = ( 0.0140478 0.4932145 0.0000000), wk = 0.0024272 k( 72) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024272 k( 73) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024272 k( 74) = ( 0.0000000 0.5000000 0.0147059), wk = 0.0024272 k( 75) = ( 0.0000000 0.5000000 0.0294118), wk = 0.0024272 k( 76) = ( 0.0000000 0.5000000 0.0441177), wk = 0.0024272 k( 77) = ( 0.0000000 0.5000000 0.0588235), wk = 0.0024272 k( 78) = ( 0.0000000 0.5000000 0.0735294), wk = 0.0024272 k( 79) = ( 0.0000000 0.5000000 0.0882353), wk = 0.0024272 k( 80) = ( 0.0000000 0.5000000 0.1029412), wk = 0.0024272 k( 81) = ( 0.0000000 0.5000000 0.1176471), wk = 0.0024272 k( 82) = ( 0.0000000 0.5000000 0.1323529), wk = 0.0024272 k( 83) = ( 0.0000000 0.5000000 0.1470588), wk = 0.0024272 k( 84) = ( 0.0000000 0.5000000 0.1617647), wk = 0.0024272 k( 85) = ( 0.0000000 0.5000000 0.1764706), wk = 0.0024272 k( 86) = ( 0.0000000 0.5000000 0.1911765), wk = 0.0024272 k( 87) = ( 0.0000000 0.5000000 0.2058823), wk = 0.0024272 k( 88) = ( 0.0000000 0.5000000 0.2205882), wk = 0.0024272 k( 89) = ( 0.0000000 0.5000000 0.2352941), wk = 0.0024272 k( 90) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0024272 k( 91) = ( 0.0000000 0.5000000 0.2647059), wk = 0.0024272 k( 92) = ( 0.0000000 0.5000000 0.2794118), wk = 0.0024272 k( 93) = ( 0.0000000 0.5000000 0.2941177), wk = 0.0024272 k( 94) = ( 0.0000000 0.5000000 0.3088235), wk = 0.0024272 k( 95) = ( 0.0000000 0.5000000 0.3235294), wk = 0.0024272 k( 96) = ( 0.0000000 0.5000000 0.3382353), wk = 0.0024272 k( 97) = ( 0.0000000 0.5000000 0.3529412), wk = 0.0024272 k( 98) = ( 0.0000000 0.5000000 0.3676471), wk = 0.0024272 k( 99) = ( 0.0000000 0.5000000 0.3823529), wk = 0.0024272 k( 100) = ( 0.0000000 0.5000000 0.3970588), wk = 0.0024272 k( 101) = ( 0.0000000 0.5000000 0.4117647), wk = 0.0024272 k( 102) = ( 0.0000000 0.5000000 0.4264706), wk = 0.0024272 k( 103) = ( 0.0000000 0.5000000 0.4411765), wk = 0.0024272 k( 104) = ( 0.0000000 0.5000000 0.4558823), wk = 0.0024272 k( 105) = ( 0.0000000 0.5000000 0.4705882), wk = 0.0024272 k( 106) = ( 0.0000000 0.5000000 0.4852941), wk = 0.0024272 k( 107) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024272 k( 108) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024272 k( 109) = ( 0.0140478 0.4932145 0.5000000), wk = 0.0024272 k( 110) = ( 0.0280956 0.4864289 0.5000000), wk = 0.0024272 k( 111) = ( 0.0421434 0.4796434 0.5000000), wk = 0.0024272 k( 112) = ( 0.0561912 0.4728578 0.5000000), wk = 0.0024272 k( 113) = ( 0.0702390 0.4660723 0.5000000), wk = 0.0024272 k( 114) = ( 0.0842867 0.4592867 0.5000000), wk = 0.0024272 k( 115) = ( 0.0983345 0.4525012 0.5000000), wk = 0.0024272 k( 116) = ( 0.1123823 0.4457157 0.5000000), wk = 0.0024272 k( 117) = ( 0.1264301 0.4389301 0.5000000), wk = 0.0024272 k( 118) = ( 0.1404779 0.4321446 0.5000000), wk = 0.0024272 k( 119) = ( 0.1545257 0.4253590 0.5000000), wk = 0.0024272 k( 120) = ( 0.1685735 0.4185735 0.5000000), wk = 0.0024272 k( 121) = ( 0.1826213 0.4117879 0.5000000), wk = 0.0024272 k( 122) = ( 0.1966691 0.4050024 0.5000000), wk = 0.0024272 k( 123) = ( 0.2107169 0.3982169 0.5000000), wk = 0.0024272 k( 124) = ( 0.2247647 0.3914313 0.5000000), wk = 0.0024272 k( 125) = ( 0.2388125 0.3846458 0.5000000), wk = 0.0024272 k( 126) = ( 0.2528602 0.3778602 0.5000000), wk = 0.0024272 k( 127) = ( 0.2669080 0.3710747 0.5000000), wk = 0.0024272 k( 128) = ( 0.2809558 0.3642892 0.5000000), wk = 0.0024272 k( 129) = ( 0.2950036 0.3575036 0.5000000), wk = 0.0024272 k( 130) = ( 0.3090514 0.3507181 0.5000000), wk = 0.0024272 k( 131) = ( 0.3230992 0.3439325 0.5000000), wk = 0.0024272 k( 132) = ( 0.3371470 0.3371470 0.5000000), wk = 0.0024272 k( 133) = ( 0.3371470 0.3371470 0.5000000), wk = 0.0024272 k( 134) = ( 0.3298177 0.3298177 0.5000000), wk = 0.0024272 k( 135) = ( 0.3224884 0.3224884 0.5000000), wk = 0.0024272 k( 136) = ( 0.3151591 0.3151591 0.5000000), wk = 0.0024272 k( 137) = ( 0.3078299 0.3078299 0.5000000), wk = 0.0024272 k( 138) = ( 0.3005006 0.3005006 0.5000000), wk = 0.0024272 k( 139) = ( 0.2931713 0.2931713 0.5000000), wk = 0.0024272 k( 140) = ( 0.2858420 0.2858420 0.5000000), wk = 0.0024272 k( 141) = ( 0.2785127 0.2785127 0.5000000), wk = 0.0024272 k( 142) = ( 0.2711834 0.2711834 0.5000000), wk = 0.0024272 k( 143) = ( 0.2638542 0.2638542 0.5000000), wk = 0.0024272 k( 144) = ( 0.2565249 0.2565249 0.5000000), wk = 0.0024272 k( 145) = ( 0.2491956 0.2491956 0.5000000), wk = 0.0024272 k( 146) = ( 0.2418663 0.2418663 0.5000000), wk = 0.0024272 k( 147) = ( 0.2345370 0.2345370 0.5000000), wk = 0.0024272 k( 148) = ( 0.2272078 0.2272078 0.5000000), wk = 0.0024272 k( 149) = ( 0.2198785 0.2198785 0.5000000), wk = 0.0024272 k( 150) = ( 0.2125492 0.2125492 0.5000000), wk = 0.0024272 k( 151) = ( 0.2052199 0.2052199 0.5000000), wk = 0.0024272 k( 152) = ( 0.1978906 0.1978906 0.5000000), wk = 0.0024272 k( 153) = ( 0.1905613 0.1905613 0.5000000), wk = 0.0024272 k( 154) = ( 0.1832321 0.1832321 0.5000000), wk = 0.0024272 k( 155) = ( 0.1759028 0.1759028 0.5000000), wk = 0.0024272 k( 156) = ( 0.1685735 0.1685735 0.5000000), wk = 0.0024272 k( 157) = ( 0.1612442 0.1612442 0.5000000), wk = 0.0024272 k( 158) = ( 0.1539149 0.1539149 0.5000000), wk = 0.0024272 k( 159) = ( 0.1465857 0.1465856 0.5000000), wk = 0.0024272 k( 160) = ( 0.1392564 0.1392564 0.5000000), wk = 0.0024272 k( 161) = ( 0.1319271 0.1319271 0.5000000), wk = 0.0024272 k( 162) = ( 0.1245978 0.1245978 0.5000000), wk = 0.0024272 k( 163) = ( 0.1172685 0.1172685 0.5000000), wk = 0.0024272 k( 164) = ( 0.1099392 0.1099392 0.5000000), wk = 0.0024272 k( 165) = ( 0.1026100 0.1026099 0.5000000), wk = 0.0024272 k( 166) = ( 0.0952807 0.0952807 0.5000000), wk = 0.0024272 k( 167) = ( 0.0879514 0.0879514 0.5000000), wk = 0.0024272 k( 168) = ( 0.0806221 0.0806221 0.5000000), wk = 0.0024272 k( 169) = ( 0.0732928 0.0732928 0.5000000), wk = 0.0024272 k( 170) = ( 0.0659635 0.0659635 0.5000000), wk = 0.0024272 k( 171) = ( 0.0586343 0.0586343 0.5000000), wk = 0.0024272 k( 172) = ( 0.0513050 0.0513050 0.5000000), wk = 0.0024272 k( 173) = ( 0.0439757 0.0439757 0.5000000), wk = 0.0024272 k( 174) = ( 0.0366464 0.0366464 0.5000000), wk = 0.0024272 k( 175) = ( 0.0293171 0.0293171 0.5000000), wk = 0.0024272 k( 176) = ( 0.0219878 0.0219878 0.5000000), wk = 0.0024272 k( 177) = ( 0.0146586 0.0146586 0.5000000), wk = 0.0024272 k( 178) = ( 0.0073293 0.0073293 0.5000000), wk = 0.0024272 k( 179) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024272 k( 180) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024272 k( 181) = ( 0.0000000 0.0000000 0.4852941), wk = 0.0024272 k( 182) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0024272 k( 183) = ( 0.0000000 0.0000000 0.4558823), wk = 0.0024272 k( 184) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0024272 k( 185) = ( 0.0000000 0.0000000 0.4264706), wk = 0.0024272 k( 186) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0024272 k( 187) = ( 0.0000000 0.0000000 0.3970588), wk = 0.0024272 k( 188) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0024272 k( 189) = ( 0.0000000 0.0000000 0.3676471), wk = 0.0024272 k( 190) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0024272 k( 191) = ( 0.0000000 0.0000000 0.3382353), wk = 0.0024272 k( 192) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0024272 k( 193) = ( 0.0000000 0.0000000 0.3088235), wk = 0.0024272 k( 194) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0024272 k( 195) = ( 0.0000000 0.0000000 0.2794118), wk = 0.0024272 k( 196) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0024272 k( 197) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0024272 k( 198) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0024272 k( 199) = ( 0.0000000 0.0000000 0.2205882), wk = 0.0024272 k( 200) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0024272 k( 201) = ( 0.0000000 0.0000000 0.1911765), wk = 0.0024272 k( 202) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0024272 k( 203) = ( 0.0000000 0.0000000 0.1617647), wk = 0.0024272 k( 204) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0024272 k( 205) = ( 0.0000000 0.0000000 0.1323529), wk = 0.0024272 k( 206) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0024272 k( 207) = ( 0.0000000 0.0000000 0.1029412), wk = 0.0024272 k( 208) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0024272 k( 209) = ( 0.0000000 0.0000000 0.0735294), wk = 0.0024272 k( 210) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0024272 k( 211) = ( 0.0000000 0.0000000 0.0441177), wk = 0.0024272 k( 212) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0024272 k( 213) = ( 0.0000000 0.0000000 0.0147059), wk = 0.0024272 k( 214) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024272 k( 215) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024272 k( 216) = ( -0.0125000 0.0125000 0.0000000), wk = 0.0024272 k( 217) = ( -0.0250000 0.0250000 0.0000000), wk = 0.0024272 k( 218) = ( -0.0375000 0.0375000 -0.0000000), wk = 0.0024272 k( 219) = ( -0.0500000 0.0500000 0.0000000), wk = 0.0024272 k( 220) = ( -0.0625000 0.0625000 0.0000000), wk = 0.0024272 k( 221) = ( -0.0750000 0.0750000 -0.0000000), wk = 0.0024272 k( 222) = ( -0.0875000 0.0875000 -0.0000000), wk = 0.0024272 k( 223) = ( -0.1000000 0.1000000 0.0000000), wk = 0.0024272 k( 224) = ( -0.1125000 0.1125000 -0.0000000), wk = 0.0024272 k( 225) = ( -0.1250000 0.1250000 0.0000000), wk = 0.0024272 k( 226) = ( -0.1375000 0.1375000 0.0000000), wk = 0.0024272 k( 227) = ( -0.1500000 0.1500000 -0.0000000), wk = 0.0024272 k( 228) = ( -0.1625000 0.1625000 0.0000000), wk = 0.0024272 k( 229) = ( -0.1750000 0.1750000 -0.0000000), wk = 0.0024272 k( 230) = ( -0.1875000 0.1875000 0.0000000), wk = 0.0024272 k( 231) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0024272 k( 232) = ( -0.2125000 0.2125000 0.0000000), wk = 0.0024272 k( 233) = ( -0.2250000 0.2250000 -0.0000000), wk = 0.0024272 k( 234) = ( -0.2375000 0.2375000 0.0000000), wk = 0.0024272 k( 235) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0024272 k( 236) = ( -0.2625000 0.2625000 0.0000000), wk = 0.0024272 k( 237) = ( -0.2750000 0.2750000 0.0000000), wk = 0.0024272 k( 238) = ( -0.2875000 0.2875000 -0.0000000), wk = 0.0024272 k( 239) = ( -0.3000000 0.3000000 -0.0000000), wk = 0.0024272 k( 240) = ( -0.3125000 0.3125000 -0.0000000), wk = 0.0024272 k( 241) = ( -0.3250000 0.3250000 0.0000000), wk = 0.0024272 k( 242) = ( -0.3375000 0.3375000 -0.0000000), wk = 0.0024272 k( 243) = ( -0.3500000 0.3500000 -0.0000000), wk = 0.0024272 k( 244) = ( -0.3625000 0.3625000 -0.0000000), wk = 0.0024272 k( 245) = ( -0.3750000 0.3750000 0.0000000), wk = 0.0024272 k( 246) = ( -0.3875000 0.3875000 0.0000000), wk = 0.0024272 k( 247) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0024272 k( 248) = ( -0.4125000 0.4125000 0.0000000), wk = 0.0024272 k( 249) = ( -0.4250000 0.4250000 0.0000000), wk = 0.0024272 k( 250) = ( -0.4375000 0.4375000 0.0000000), wk = 0.0024272 k( 251) = ( -0.4500000 0.4500000 -0.0000000), wk = 0.0024272 k( 252) = ( -0.4625000 0.4625000 0.0000000), wk = 0.0024272 k( 253) = ( -0.4750000 0.4750000 0.0000000), wk = 0.0024272 k( 254) = ( -0.4875000 0.4875000 -0.0000000), wk = 0.0024272 k( 255) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0024272 k( 256) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0024272 k( 257) = ( -0.4925976 0.5074024 0.0000000), wk = 0.0024272 k( 258) = ( -0.4851952 0.5148048 0.0000000), wk = 0.0024272 k( 259) = ( -0.4777928 0.5222072 0.0000000), wk = 0.0024272 k( 260) = ( -0.4703904 0.5296096 0.0000000), wk = 0.0024272 k( 261) = ( -0.4629879 0.5370120 0.0000000), wk = 0.0024272 k( 262) = ( -0.4555855 0.5444145 0.0000000), wk = 0.0024272 k( 263) = ( -0.4481831 0.5518169 0.0000000), wk = 0.0024272 k( 264) = ( -0.4407807 0.5592193 0.0000000), wk = 0.0024272 k( 265) = ( -0.4333783 0.5666217 0.0000000), wk = 0.0024272 k( 266) = ( -0.4259759 0.5740241 0.0000000), wk = 0.0024272 k( 267) = ( -0.4185735 0.5814265 -0.0000000), wk = 0.0024272 k( 268) = ( -0.4111711 0.5888289 0.0000000), wk = 0.0024272 k( 269) = ( -0.4037687 0.5962313 -0.0000000), wk = 0.0024272 k( 270) = ( -0.3963663 0.6036337 -0.0000000), wk = 0.0024272 k( 271) = ( -0.3889639 0.6110361 0.0000000), wk = 0.0024272 k( 272) = ( -0.3815615 0.6184386 0.0000000), wk = 0.0024272 k( 273) = ( -0.3741590 0.6258410 0.0000000), wk = 0.0024272 k( 274) = ( -0.3667566 0.6332434 0.0000000), wk = 0.0024272 k( 275) = ( -0.3593542 0.6406458 -0.0000000), wk = 0.0024272 k( 276) = ( -0.3519518 0.6480482 0.0000000), wk = 0.0024272 k( 277) = ( -0.3445494 0.6554506 0.0000000), wk = 0.0024272 k( 278) = ( -0.3371470 0.6628530 -0.0000000), wk = 0.0024272 k( 279) = ( -0.3371470 0.6628530 -0.0000000), wk = 0.0024272 k( 280) = ( -0.3371470 0.6628530 0.0147059), wk = 0.0024272 k( 281) = ( -0.3371470 0.6628530 0.0294118), wk = 0.0024272 k( 282) = ( -0.3371470 0.6628530 0.0441177), wk = 0.0024272 k( 283) = ( -0.3371470 0.6628530 0.0588235), wk = 0.0024272 k( 284) = ( -0.3371470 0.6628530 0.0735294), wk = 0.0024272 k( 285) = ( -0.3371470 0.6628530 0.0882353), wk = 0.0024272 k( 286) = ( -0.3371470 0.6628530 0.1029412), wk = 0.0024272 k( 287) = ( -0.3371470 0.6628530 0.1176471), wk = 0.0024272 k( 288) = ( -0.3371470 0.6628530 0.1323529), wk = 0.0024272 k( 289) = ( -0.3371470 0.6628530 0.1470588), wk = 0.0024272 k( 290) = ( -0.3371470 0.6628530 0.1617647), wk = 0.0024272 k( 291) = ( -0.3371470 0.6628530 0.1764706), wk = 0.0024272 k( 292) = ( -0.3371470 0.6628530 0.1911765), wk = 0.0024272 k( 293) = ( -0.3371470 0.6628530 0.2058823), wk = 0.0024272 k( 294) = ( -0.3371470 0.6628530 0.2205882), wk = 0.0024272 k( 295) = ( -0.3371470 0.6628530 0.2352941), wk = 0.0024272 k( 296) = ( -0.3371470 0.6628530 0.2500000), wk = 0.0024272 k( 297) = ( -0.3371470 0.6628530 0.2647059), wk = 0.0024272 k( 298) = ( -0.3371470 0.6628530 0.2794118), wk = 0.0024272 k( 299) = ( -0.3371470 0.6628530 0.2941177), wk = 0.0024272 k( 300) = ( -0.3371470 0.6628530 0.3088235), wk = 0.0024272 k( 301) = ( -0.3371470 0.6628530 0.3235294), wk = 0.0024272 k( 302) = ( -0.3371470 0.6628530 0.3382353), wk = 0.0024272 k( 303) = ( -0.3371470 0.6628530 0.3529412), wk = 0.0024272 k( 304) = ( -0.3371470 0.6628530 0.3676471), wk = 0.0024272 k( 305) = ( -0.3371470 0.6628530 0.3823529), wk = 0.0024272 k( 306) = ( -0.3371470 0.6628530 0.3970588), wk = 0.0024272 k( 307) = ( -0.3371470 0.6628530 0.4117647), wk = 0.0024272 k( 308) = ( -0.3371470 0.6628530 0.4264706), wk = 0.0024272 k( 309) = ( -0.3371470 0.6628530 0.4411765), wk = 0.0024272 k( 310) = ( -0.3371470 0.6628530 0.4558823), wk = 0.0024272 k( 311) = ( -0.3371470 0.6628530 0.4705882), wk = 0.0024272 k( 312) = ( -0.3371470 0.6628530 0.4852941), wk = 0.0024272 k( 313) = ( -0.3371470 0.6628530 0.5000000), wk = 0.0024272 k( 314) = ( -0.3371470 0.6628530 0.5000000), wk = 0.0024272 k( 315) = ( -0.3445494 0.6554506 0.5000000), wk = 0.0024272 k( 316) = ( -0.3519518 0.6480482 0.5000000), wk = 0.0024272 k( 317) = ( -0.3593542 0.6406458 0.5000000), wk = 0.0024272 k( 318) = ( -0.3667566 0.6332434 0.5000000), wk = 0.0024272 k( 319) = ( -0.3741590 0.6258410 0.5000000), wk = 0.0024272 k( 320) = ( -0.3815615 0.6184386 0.5000000), wk = 0.0024272 k( 321) = ( -0.3889639 0.6110361 0.5000000), wk = 0.0024272 k( 322) = ( -0.3963663 0.6036337 0.5000000), wk = 0.0024272 k( 323) = ( -0.4037687 0.5962313 0.5000000), wk = 0.0024272 k( 324) = ( -0.4111711 0.5888289 0.5000000), wk = 0.0024272 k( 325) = ( -0.4185735 0.5814265 0.5000000), wk = 0.0024272 k( 326) = ( -0.4259759 0.5740241 0.5000000), wk = 0.0024272 k( 327) = ( -0.4333783 0.5666217 0.5000000), wk = 0.0024272 k( 328) = ( -0.4407807 0.5592193 0.5000000), wk = 0.0024272 k( 329) = ( -0.4481831 0.5518169 0.5000000), wk = 0.0024272 k( 330) = ( -0.4555855 0.5444145 0.5000000), wk = 0.0024272 k( 331) = ( -0.4629879 0.5370120 0.5000000), wk = 0.0024272 k( 332) = ( -0.4703904 0.5296096 0.5000000), wk = 0.0024272 k( 333) = ( -0.4777928 0.5222072 0.5000000), wk = 0.0024272 k( 334) = ( -0.4851952 0.5148048 0.5000000), wk = 0.0024272 k( 335) = ( -0.4925976 0.5074024 0.5000000), wk = 0.0024272 k( 336) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0024272 k( 337) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0024272 k( 338) = ( -0.5000000 0.5000000 0.4852941), wk = 0.0024272 k( 339) = ( -0.5000000 0.5000000 0.4705882), wk = 0.0024272 k( 340) = ( -0.5000000 0.5000000 0.4558823), wk = 0.0024272 k( 341) = ( -0.5000000 0.5000000 0.4411765), wk = 0.0024272 k( 342) = ( -0.5000000 0.5000000 0.4264706), wk = 0.0024272 k( 343) = ( -0.5000000 0.5000000 0.4117647), wk = 0.0024272 k( 344) = ( -0.5000000 0.5000000 0.3970588), wk = 0.0024272 k( 345) = ( -0.5000000 0.5000000 0.3823529), wk = 0.0024272 k( 346) = ( -0.5000000 0.5000000 0.3676471), wk = 0.0024272 k( 347) = ( -0.5000000 0.5000000 0.3529412), wk = 0.0024272 k( 348) = ( -0.5000000 0.5000000 0.3382353), wk = 0.0024272 k( 349) = ( -0.5000000 0.5000000 0.3235294), wk = 0.0024272 k( 350) = ( -0.5000000 0.5000000 0.3088235), wk = 0.0024272 k( 351) = ( -0.5000000 0.5000000 0.2941177), wk = 0.0024272 k( 352) = ( -0.5000000 0.5000000 0.2794118), wk = 0.0024272 k( 353) = ( -0.5000000 0.5000000 0.2647059), wk = 0.0024272 k( 354) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0024272 k( 355) = ( -0.5000000 0.5000000 0.2352941), wk = 0.0024272 k( 356) = ( -0.5000000 0.5000000 0.2205882), wk = 0.0024272 k( 357) = ( -0.5000000 0.5000000 0.2058823), wk = 0.0024272 k( 358) = ( -0.5000000 0.5000000 0.1911765), wk = 0.0024272 k( 359) = ( -0.5000000 0.5000000 0.1764706), wk = 0.0024272 k( 360) = ( -0.5000000 0.5000000 0.1617647), wk = 0.0024272 k( 361) = ( -0.5000000 0.5000000 0.1470588), wk = 0.0024272 k( 362) = ( -0.5000000 0.5000000 0.1323529), wk = 0.0024272 k( 363) = ( -0.5000000 0.5000000 0.1176471), wk = 0.0024272 k( 364) = ( -0.5000000 0.5000000 0.1029412), wk = 0.0024272 k( 365) = ( -0.5000000 0.5000000 0.0882353), wk = 0.0024272 k( 366) = ( -0.5000000 0.5000000 0.0735294), wk = 0.0024272 k( 367) = ( -0.5000000 0.5000000 0.0588235), wk = 0.0024272 k( 368) = ( -0.5000000 0.5000000 0.0441177), wk = 0.0024272 k( 369) = ( -0.5000000 0.5000000 0.0294118), wk = 0.0024272 k( 370) = ( -0.5000000 0.5000000 0.0147059), wk = 0.0024272 k( 371) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0024272 k( 372) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024272 k( 373) = ( -0.0125000 0.0125000 0.5000000), wk = 0.0024272 k( 374) = ( -0.0250000 0.0250000 0.5000000), wk = 0.0024272 k( 375) = ( -0.0375000 0.0375000 0.5000000), wk = 0.0024272 k( 376) = ( -0.0500000 0.0500000 0.5000000), wk = 0.0024272 k( 377) = ( -0.0625000 0.0625000 0.5000000), wk = 0.0024272 k( 378) = ( -0.0750000 0.0750000 0.5000000), wk = 0.0024272 k( 379) = ( -0.0875000 0.0875000 0.5000000), wk = 0.0024272 k( 380) = ( -0.1000000 0.1000000 0.5000000), wk = 0.0024272 k( 381) = ( -0.1125000 0.1125000 0.5000000), wk = 0.0024272 k( 382) = ( -0.1250000 0.1250000 0.5000000), wk = 0.0024272 k( 383) = ( -0.1375000 0.1375000 0.5000000), wk = 0.0024272 k( 384) = ( -0.1500000 0.1500000 0.5000000), wk = 0.0024272 k( 385) = ( -0.1625000 0.1625000 0.5000000), wk = 0.0024272 k( 386) = ( -0.1750000 0.1750000 0.5000000), wk = 0.0024272 k( 387) = ( -0.1875000 0.1875000 0.5000000), wk = 0.0024272 k( 388) = ( -0.2000000 0.2000000 0.5000000), wk = 0.0024272 k( 389) = ( -0.2125000 0.2125000 0.5000000), wk = 0.0024272 k( 390) = ( -0.2250000 0.2250000 0.5000000), wk = 0.0024272 k( 391) = ( -0.2375000 0.2375000 0.5000000), wk = 0.0024272 k( 392) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0024272 k( 393) = ( -0.2625000 0.2625000 0.5000000), wk = 0.0024272 k( 394) = ( -0.2750000 0.2750000 0.5000000), wk = 0.0024272 k( 395) = ( -0.2875000 0.2875000 0.5000000), wk = 0.0024272 k( 396) = ( -0.3000000 0.3000000 0.5000000), wk = 0.0024272 k( 397) = ( -0.3125000 0.3125000 0.5000000), wk = 0.0024272 k( 398) = ( -0.3250000 0.3250000 0.5000000), wk = 0.0024272 k( 399) = ( -0.3375000 0.3375000 0.5000000), wk = 0.0024272 k( 400) = ( -0.3500000 0.3500000 0.5000000), wk = 0.0024272 k( 401) = ( -0.3625000 0.3625000 0.5000000), wk = 0.0024272 k( 402) = ( -0.3750000 0.3750000 0.5000000), wk = 0.0024272 k( 403) = ( -0.3875000 0.3875000 0.5000000), wk = 0.0024272 k( 404) = ( -0.4000000 0.4000000 0.5000000), wk = 0.0024272 k( 405) = ( -0.4125000 0.4125000 0.5000000), wk = 0.0024272 k( 406) = ( -0.4250000 0.4250000 0.5000000), wk = 0.0024272 k( 407) = ( -0.4375000 0.4375000 0.5000000), wk = 0.0024272 k( 408) = ( -0.4500000 0.4500000 0.5000000), wk = 0.0024272 k( 409) = ( -0.4625000 0.4625000 0.5000000), wk = 0.0024272 k( 410) = ( -0.4750000 0.4750000 0.5000000), wk = 0.0024272 k( 411) = ( -0.4875000 0.4875000 0.5000000), wk = 0.0024272 k( 412) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0024272 Dense grid: 12161 G-vectors FFT dimensions: ( 30, 30, 32) Smooth grid: 6977 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 54, 40) NL pseudopotentials 0.05 Mb ( 27, 112) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 337) G-vector shells 0.00 Mb ( 177) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 54, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) The potential is recalculated from file : ./Ge.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.8 secs Computing kpt #: 2 total cpu time spent up to now is 0.9 secs Computing kpt #: 3 total cpu time spent up to now is 1.1 secs Computing kpt #: 4 total cpu time spent up to now is 1.2 secs Computing kpt #: 5 total cpu time spent up to now is 1.3 secs Computing kpt #: 6 total cpu time spent up to now is 1.4 secs Computing kpt #: 7 total cpu time spent up to now is 1.5 secs Computing kpt #: 8 total cpu time spent up to now is 1.6 secs Computing kpt #: 9 total cpu time spent up to now is 1.7 secs Computing kpt #: 10 total cpu time spent up to now is 1.8 secs Computing kpt #: 11 total cpu time spent up to now is 2.0 secs Computing kpt #: 12 total cpu time spent up to now is 2.1 secs Computing kpt #: 13 total cpu time spent up to now is 2.2 secs Computing kpt #: 14 total cpu time spent up to now is 2.3 secs Computing kpt #: 15 total cpu time spent up to now is 2.4 secs Computing kpt #: 16 total cpu time spent up to now is 2.5 secs Computing kpt #: 17 total cpu time spent up to now is 2.7 secs Computing kpt #: 18 total cpu time spent up to now is 2.8 secs Computing kpt #: 19 total cpu time spent up to now is 2.9 secs Computing kpt #: 20 total cpu time spent up to now is 3.0 secs Computing kpt #: 21 total cpu time spent up to now is 3.1 secs Computing kpt #: 22 total cpu time spent up to now is 3.3 secs Computing kpt #: 23 total cpu time spent up to now is 3.4 secs Computing kpt #: 24 total cpu time spent up to now is 3.5 secs Computing kpt #: 25 total cpu time spent up to now is 3.6 secs Computing kpt #: 26 total cpu time spent up to now is 3.8 secs Computing kpt #: 27 total cpu time spent up to now is 3.9 secs Computing kpt #: 28 total cpu time spent up to now is 4.1 secs Computing kpt #: 29 total cpu time spent up to now is 4.3 secs Computing kpt #: 30 total cpu time spent up to now is 4.5 secs Computing kpt #: 31 total cpu time spent up to now is 4.7 secs Computing kpt #: 32 total cpu time spent up to now is 5.1 secs Computing kpt #: 33 total cpu time spent up to now is 5.3 secs Computing kpt #: 34 total cpu time spent up to now is 5.5 secs Computing kpt #: 35 total cpu time spent up to now is 5.7 secs Computing kpt #: 36 total cpu time spent up to now is 5.9 secs Computing kpt #: 37 total cpu time spent up to now is 6.1 secs Computing kpt #: 38 total cpu time spent up to now is 6.2 secs Computing kpt #: 39 total cpu time spent up to now is 6.4 secs Computing kpt #: 40 total cpu time spent up to now is 6.6 secs Computing kpt #: 41 total cpu time spent up to now is 6.7 secs Computing kpt #: 42 total cpu time spent up to now is 6.9 secs Computing kpt #: 43 total cpu time spent up to now is 7.0 secs Computing kpt #: 44 total cpu time spent up to now is 7.2 secs Computing kpt #: 45 total cpu time spent up to now is 7.3 secs Computing kpt #: 46 total cpu time spent up to now is 7.5 secs Computing kpt #: 47 total cpu time spent up to now is 7.7 secs Computing kpt #: 48 total cpu time spent up to now is 7.9 secs Computing kpt #: 49 total cpu time spent up to now is 8.1 secs Computing kpt #: 50 total cpu time spent up to now is 8.3 secs Computing kpt #: 51 total cpu time spent up to now is 8.4 secs Computing kpt #: 52 total cpu time spent up to now is 8.6 secs Computing kpt #: 53 total cpu time spent up to now is 8.8 secs Computing kpt #: 54 total cpu time spent up to now is 8.9 secs Computing kpt #: 55 total cpu time spent up to now is 9.1 secs Computing kpt #: 56 total cpu time spent up to now is 9.3 secs Computing kpt #: 57 total cpu time spent up to now is 9.4 secs Computing kpt #: 58 total cpu time spent up to now is 9.6 secs Computing kpt #: 59 total cpu time spent up to now is 9.7 secs Computing kpt #: 60 total cpu time spent up to now is 9.9 secs Computing kpt #: 61 total cpu time spent up to now is 10.1 secs Computing kpt #: 62 total cpu time spent up to now is 10.2 secs Computing kpt #: 63 total cpu time spent up to now is 10.4 secs Computing kpt #: 64 total cpu time spent up to now is 10.6 secs Computing kpt #: 65 total cpu time spent up to now is 10.8 secs Computing kpt #: 66 total cpu time spent up to now is 10.9 secs Computing kpt #: 67 total cpu time spent up to now is 11.1 secs Computing kpt #: 68 total cpu time spent up to now is 11.3 secs Computing kpt #: 69 total cpu time spent up to now is 11.5 secs Computing kpt #: 70 total cpu time spent up to now is 11.6 secs Computing kpt #: 71 total cpu time spent up to now is 11.8 secs Computing kpt #: 72 total cpu time spent up to now is 12.0 secs Computing kpt #: 73 total cpu time spent up to now is 12.1 secs Computing kpt #: 74 total cpu time spent up to now is 12.3 secs Computing kpt #: 75 total cpu time spent up to now is 12.4 secs Computing kpt #: 76 total cpu time spent up to now is 12.6 secs Computing kpt #: 77 total cpu time spent up to now is 12.8 secs Computing kpt #: 78 total cpu time spent up to now is 12.9 secs Computing kpt #: 79 total cpu time spent up to now is 13.1 secs Computing kpt #: 80 total cpu time spent up to now is 13.3 secs Computing kpt #: 81 total cpu time spent up to now is 13.4 secs Computing kpt #: 82 total cpu time spent up to now is 13.6 secs Computing kpt #: 83 total cpu time spent up to now is 13.8 secs Computing kpt #: 84 total cpu time spent up to now is 13.9 secs Computing kpt #: 85 total cpu time spent up to now is 14.1 secs Computing kpt #: 86 total cpu time spent up to now is 14.2 secs Computing kpt #: 87 total cpu time spent up to now is 14.4 secs Computing kpt #: 88 total cpu time spent up to now is 14.6 secs Computing kpt #: 89 total cpu time spent up to now is 14.7 secs Computing kpt #: 90 total cpu time spent up to now is 14.9 secs Computing kpt #: 91 total cpu time spent up to now is 15.0 secs Computing kpt #: 92 total cpu time spent up to now is 15.2 secs Computing kpt #: 93 total cpu time spent up to now is 15.3 secs Computing kpt #: 94 total cpu time spent up to now is 15.5 secs Computing kpt #: 95 total cpu time spent up to now is 15.6 secs Computing kpt #: 96 total cpu time spent up to now is 15.8 secs Computing kpt #: 97 total cpu time spent up to now is 16.0 secs Computing kpt #: 98 total cpu time spent up to now is 16.1 secs Computing kpt #: 99 total cpu time spent up to now is 16.3 secs Computing kpt #: 100 total cpu time spent up to now is 16.5 secs Computing kpt #: 101 total cpu time spent up to now is 16.7 secs Computing kpt #: 102 total cpu time spent up to now is 16.9 secs Computing kpt #: 103 total cpu time spent up to now is 17.0 secs Computing kpt #: 104 total cpu time spent up to now is 17.2 secs Computing kpt #: 105 total cpu time spent up to now is 17.3 secs Computing kpt #: 106 total cpu time spent up to now is 17.5 secs Computing kpt #: 107 total cpu time spent up to now is 17.6 secs Computing kpt #: 108 total cpu time spent up to now is 17.8 secs Computing kpt #: 109 total cpu time spent up to now is 17.9 secs Computing kpt #: 110 total cpu time spent up to now is 18.1 secs Computing kpt #: 111 total cpu time spent up to now is 18.2 secs Computing kpt #: 112 total cpu time spent up to now is 18.4 secs Computing kpt #: 113 total cpu time spent up to now is 18.6 secs Computing kpt #: 114 total cpu time spent up to now is 18.7 secs Computing kpt #: 115 total cpu time spent up to now is 18.9 secs Computing kpt #: 116 total cpu time spent up to now is 19.1 secs Computing kpt #: 117 total cpu time spent up to now is 19.3 secs Computing kpt #: 118 total cpu time spent up to now is 19.5 secs Computing kpt #: 119 total cpu time spent up to now is 19.7 secs Computing kpt #: 120 total cpu time spent up to now is 19.8 secs Computing kpt #: 121 total cpu time spent up to now is 20.0 secs Computing kpt #: 122 total cpu time spent up to now is 20.2 secs Computing kpt #: 123 total cpu time spent up to now is 20.4 secs Computing kpt #: 124 total cpu time spent up to now is 20.6 secs Computing kpt #: 125 total cpu time spent up to now is 20.8 secs Computing kpt #: 126 total cpu time spent up to now is 21.0 secs Computing kpt #: 127 total cpu time spent up to now is 21.2 secs Computing kpt #: 128 total cpu time spent up to now is 21.4 secs Computing kpt #: 129 total cpu time spent up to now is 21.6 secs Computing kpt #: 130 total cpu time spent up to now is 21.8 secs Computing kpt #: 131 total cpu time spent up to now is 22.1 secs Computing kpt #: 132 total cpu time spent up to now is 22.4 secs Computing kpt #: 133 total cpu time spent up to now is 22.7 secs Computing kpt #: 134 total cpu time spent up to now is 23.0 secs Computing kpt #: 135 total cpu time spent up to now is 23.2 secs Computing kpt #: 136 total cpu time spent up to now is 23.4 secs Computing kpt #: 137 total cpu time spent up to now is 23.6 secs Computing kpt #: 138 total cpu time spent up to now is 23.8 secs Computing kpt #: 139 total cpu time spent up to now is 24.0 secs Computing kpt #: 140 total cpu time spent up to now is 24.2 secs Computing kpt #: 141 total cpu time spent up to now is 24.3 secs Computing kpt #: 142 total cpu time spent up to now is 24.5 secs Computing kpt #: 143 total cpu time spent up to now is 24.7 secs Computing kpt #: 144 total cpu time spent up to now is 24.8 secs Computing kpt #: 145 total cpu time spent up to now is 25.0 secs Computing kpt #: 146 total cpu time spent up to now is 25.1 secs Computing kpt #: 147 total cpu time spent up to now is 25.3 secs Computing kpt #: 148 total cpu time spent up to now is 25.4 secs Computing kpt #: 149 total cpu time spent up to now is 25.6 secs Computing kpt #: 150 total cpu time spent up to now is 25.8 secs Computing kpt #: 151 total cpu time spent up to now is 25.9 secs Computing kpt #: 152 total cpu time spent up to now is 26.1 secs Computing kpt #: 153 total cpu time spent up to now is 26.3 secs Computing kpt #: 154 total cpu time spent up to now is 26.5 secs Computing kpt #: 155 total cpu time spent up to now is 26.7 secs Computing kpt #: 156 total cpu time spent up to now is 26.9 secs Computing kpt #: 157 total cpu time spent up to now is 27.1 secs Computing kpt #: 158 total cpu time spent up to now is 27.3 secs Computing kpt #: 159 total cpu time spent up to now is 27.4 secs Computing kpt #: 160 total cpu time spent up to now is 27.6 secs Computing kpt #: 161 total cpu time spent up to now is 27.7 secs Computing kpt #: 162 total cpu time spent up to now is 27.8 secs Computing kpt #: 163 total cpu time spent up to now is 28.0 secs Computing kpt #: 164 total cpu time spent up to now is 28.1 secs Computing kpt #: 165 total cpu time spent up to now is 28.2 secs Computing kpt #: 166 total cpu time spent up to now is 28.4 secs Computing kpt #: 167 total cpu time spent up to now is 28.5 secs Computing kpt #: 168 total cpu time spent up to now is 28.6 secs Computing kpt #: 169 total cpu time spent up to now is 28.8 secs Computing kpt #: 170 total cpu time spent up to now is 28.9 secs Computing kpt #: 171 total cpu time spent up to now is 29.0 secs Computing kpt #: 172 total cpu time spent up to now is 29.1 secs Computing kpt #: 173 total cpu time spent up to now is 29.3 secs Computing kpt #: 174 total cpu time spent up to now is 29.4 secs Computing kpt #: 175 total cpu time spent up to now is 29.5 secs Computing kpt #: 176 total cpu time spent up to now is 29.7 secs Computing kpt #: 177 total cpu time spent up to now is 29.8 secs Computing kpt #: 178 total cpu time spent up to now is 30.0 secs Computing kpt #: 179 total cpu time spent up to now is 30.2 secs Computing kpt #: 180 total cpu time spent up to now is 30.4 secs Computing kpt #: 181 total cpu time spent up to now is 30.6 secs Computing kpt #: 182 total cpu time spent up to now is 30.8 secs Computing kpt #: 183 total cpu time spent up to now is 31.0 secs Computing kpt #: 184 total cpu time spent up to now is 31.2 secs Computing kpt #: 185 total cpu time spent up to now is 31.3 secs Computing kpt #: 186 total cpu time spent up to now is 31.5 secs Computing kpt #: 187 total cpu time spent up to now is 31.6 secs Computing kpt #: 188 total cpu time spent up to now is 31.7 secs Computing kpt #: 189 total cpu time spent up to now is 31.9 secs Computing kpt #: 190 total cpu time spent up to now is 32.0 secs Computing kpt #: 191 total cpu time spent up to now is 32.1 secs Computing kpt #: 192 total cpu time spent up to now is 32.2 secs Computing kpt #: 193 total cpu time spent up to now is 32.4 secs Computing kpt #: 194 total cpu time spent up to now is 32.5 secs Computing kpt #: 195 total cpu time spent up to now is 32.6 secs Computing kpt #: 196 total cpu time spent up to now is 32.7 secs Computing kpt #: 197 total cpu time spent up to now is 32.9 secs Computing kpt #: 198 total cpu time spent up to now is 33.0 secs Computing kpt #: 199 total cpu time spent up to now is 33.1 secs Computing kpt #: 200 total cpu time spent up to now is 33.2 secs Computing kpt #: 201 total cpu time spent up to now is 33.3 secs Computing kpt #: 202 total cpu time spent up to now is 33.4 secs Computing kpt #: 203 total cpu time spent up to now is 33.6 secs Computing kpt #: 204 total cpu time spent up to now is 33.7 secs Computing kpt #: 205 total cpu time spent up to now is 33.8 secs Computing kpt #: 206 total cpu time spent up to now is 33.9 secs Computing kpt #: 207 total cpu time spent up to now is 34.0 secs Computing kpt #: 208 total cpu time spent up to now is 34.1 secs Computing kpt #: 209 total cpu time spent up to now is 34.2 secs Computing kpt #: 210 total cpu time spent up to now is 34.4 secs Computing kpt #: 211 total cpu time spent up to now is 34.5 secs Computing kpt #: 212 total cpu time spent up to now is 34.6 secs Computing kpt #: 213 total cpu time spent up to now is 34.7 secs Computing kpt #: 214 total cpu time spent up to now is 34.8 secs Computing kpt #: 215 total cpu time spent up to now is 34.9 secs Computing kpt #: 216 total cpu time spent up to now is 35.1 secs Computing kpt #: 217 total cpu time spent up to now is 35.2 secs Computing kpt #: 218 total cpu time spent up to now is 35.3 secs Computing kpt #: 219 total cpu time spent up to now is 35.4 secs Computing kpt #: 220 total cpu time spent up to now is 35.6 secs Computing kpt #: 221 total cpu time spent up to now is 35.7 secs Computing kpt #: 222 total cpu time spent up to now is 35.8 secs Computing kpt #: 223 total cpu time spent up to now is 35.9 secs Computing kpt #: 224 total cpu time spent up to now is 36.0 secs Computing kpt #: 225 total cpu time spent up to now is 36.1 secs Computing kpt #: 226 total cpu time spent up to now is 36.3 secs Computing kpt #: 227 total cpu time spent up to now is 36.4 secs Computing kpt #: 228 total cpu time spent up to now is 36.6 secs Computing kpt #: 229 total cpu time spent up to now is 36.7 secs Computing kpt #: 230 total cpu time spent up to now is 36.9 secs Computing kpt #: 231 total cpu time spent up to now is 37.0 secs Computing kpt #: 232 total cpu time spent up to now is 37.2 secs Computing kpt #: 233 total cpu time spent up to now is 37.3 secs Computing kpt #: 234 total cpu time spent up to now is 37.4 secs Computing kpt #: 235 total cpu time spent up to now is 37.5 secs Computing kpt #: 236 total cpu time spent up to now is 37.7 secs Computing kpt #: 237 total cpu time spent up to now is 37.8 secs Computing kpt #: 238 total cpu time spent up to now is 38.0 secs Computing kpt #: 239 total cpu time spent up to now is 38.1 secs Computing kpt #: 240 total cpu time spent up to now is 38.2 secs Computing kpt #: 241 total cpu time spent up to now is 38.4 secs Computing kpt #: 242 total cpu time spent up to now is 38.5 secs Computing kpt #: 243 total cpu time spent up to now is 38.6 secs Computing kpt #: 244 total cpu time spent up to now is 38.7 secs Computing kpt #: 245 total cpu time spent up to now is 38.8 secs Computing kpt #: 246 total cpu time spent up to now is 38.9 secs Computing kpt #: 247 total cpu time spent up to now is 39.1 secs Computing kpt #: 248 total cpu time spent up to now is 39.2 secs Computing kpt #: 249 total cpu time spent up to now is 39.3 secs Computing kpt #: 250 total cpu time spent up to now is 39.4 secs Computing kpt #: 251 total cpu time spent up to now is 39.6 secs Computing kpt #: 252 total cpu time spent up to now is 39.7 secs Computing kpt #: 253 total cpu time spent up to now is 39.8 secs Computing kpt #: 254 total cpu time spent up to now is 39.9 secs Computing kpt #: 255 total cpu time spent up to now is 40.1 secs Computing kpt #: 256 total cpu time spent up to now is 40.2 secs Computing kpt #: 257 total cpu time spent up to now is 40.3 secs Computing kpt #: 258 total cpu time spent up to now is 40.4 secs Computing kpt #: 259 total cpu time spent up to now is 40.6 secs Computing kpt #: 260 total cpu time spent up to now is 40.7 secs Computing kpt #: 261 total cpu time spent up to now is 40.8 secs Computing kpt #: 262 total cpu time spent up to now is 41.0 secs Computing kpt #: 263 total cpu time spent up to now is 41.1 secs Computing kpt #: 264 total cpu time spent up to now is 41.4 secs Computing kpt #: 265 total cpu time spent up to now is 41.5 secs Computing kpt #: 266 total cpu time spent up to now is 41.7 secs Computing kpt #: 267 total cpu time spent up to now is 41.9 secs Computing kpt #: 268 total cpu time spent up to now is 42.0 secs Computing kpt #: 269 total cpu time spent up to now is 42.2 secs Computing kpt #: 270 total cpu time spent up to now is 42.3 secs Computing kpt #: 271 total cpu time spent up to now is 42.5 secs Computing kpt #: 272 total cpu time spent up to now is 42.7 secs Computing kpt #: 273 total cpu time spent up to now is 42.9 secs Computing kpt #: 274 total cpu time spent up to now is 43.0 secs Computing kpt #: 275 total cpu time spent up to now is 43.2 secs Computing kpt #: 276 total cpu time spent up to now is 43.3 secs Computing kpt #: 277 total cpu time spent up to now is 43.6 secs Computing kpt #: 278 total cpu time spent up to now is 43.8 secs Computing kpt #: 279 total cpu time spent up to now is 44.0 secs Computing kpt #: 280 total cpu time spent up to now is 44.2 secs Computing kpt #: 281 total cpu time spent up to now is 44.4 secs Computing kpt #: 282 total cpu time spent up to now is 44.6 secs Computing kpt #: 283 total cpu time spent up to now is 44.8 secs Computing kpt #: 284 total cpu time spent up to now is 45.0 secs Computing kpt #: 285 total cpu time spent up to now is 45.2 secs Computing kpt #: 286 total cpu time spent up to now is 45.4 secs Computing kpt #: 287 total cpu time spent up to now is 45.6 secs Computing kpt #: 288 total cpu time spent up to now is 45.8 secs Computing kpt #: 289 total cpu time spent up to now is 45.9 secs Computing kpt #: 290 total cpu time spent up to now is 46.1 secs Computing kpt #: 291 total cpu time spent up to now is 46.3 secs Computing kpt #: 292 total cpu time spent up to now is 46.5 secs Computing kpt #: 293 total cpu time spent up to now is 46.7 secs Computing kpt #: 294 total cpu time spent up to now is 46.9 secs Computing kpt #: 295 total cpu time spent up to now is 47.1 secs Computing kpt #: 296 total cpu time spent up to now is 47.3 secs Computing kpt #: 297 total cpu time spent up to now is 47.5 secs Computing kpt #: 298 total cpu time spent up to now is 47.7 secs Computing kpt #: 299 total cpu time spent up to now is 47.9 secs Computing kpt #: 300 total cpu time spent up to now is 48.1 secs Computing kpt #: 301 total cpu time spent up to now is 48.3 secs Computing kpt #: 302 total cpu time spent up to now is 48.5 secs Computing kpt #: 303 total cpu time spent up to now is 48.7 secs Computing kpt #: 304 total cpu time spent up to now is 49.0 secs Computing kpt #: 305 total cpu time spent up to now is 49.2 secs Computing kpt #: 306 total cpu time spent up to now is 49.4 secs Computing kpt #: 307 total cpu time spent up to now is 49.7 secs Computing kpt #: 308 total cpu time spent up to now is 49.9 secs Computing kpt #: 309 total cpu time spent up to now is 50.2 secs Computing kpt #: 310 total cpu time spent up to now is 50.5 secs Computing kpt #: 311 total cpu time spent up to now is 51.0 secs Computing kpt #: 312 total cpu time spent up to now is 51.4 secs Computing kpt #: 313 total cpu time spent up to now is 51.7 secs Computing kpt #: 314 total cpu time spent up to now is 52.0 secs Computing kpt #: 315 total cpu time spent up to now is 52.3 secs Computing kpt #: 316 total cpu time spent up to now is 52.5 secs Computing kpt #: 317 total cpu time spent up to now is 52.7 secs Computing kpt #: 318 total cpu time spent up to now is 52.9 secs Computing kpt #: 319 total cpu time spent up to now is 53.1 secs Computing kpt #: 320 total cpu time spent up to now is 53.3 secs Computing kpt #: 321 total cpu time spent up to now is 53.5 secs Computing kpt #: 322 total cpu time spent up to now is 53.7 secs Computing kpt #: 323 total cpu time spent up to now is 53.8 secs Computing kpt #: 324 total cpu time spent up to now is 54.0 secs Computing kpt #: 325 total cpu time spent up to now is 54.2 secs Computing kpt #: 326 total cpu time spent up to now is 54.5 secs Computing kpt #: 327 total cpu time spent up to now is 54.6 secs Computing kpt #: 328 total cpu time spent up to now is 54.8 secs Computing kpt #: 329 total cpu time spent up to now is 55.0 secs Computing kpt #: 330 total cpu time spent up to now is 55.1 secs Computing kpt #: 331 total cpu time spent up to now is 55.3 secs Computing kpt #: 332 total cpu time spent up to now is 55.4 secs Computing kpt #: 333 total cpu time spent up to now is 55.6 secs Computing kpt #: 334 total cpu time spent up to now is 55.7 secs Computing kpt #: 335 total cpu time spent up to now is 55.8 secs Computing kpt #: 336 total cpu time spent up to now is 56.0 secs Computing kpt #: 337 total cpu time spent up to now is 56.1 secs Computing kpt #: 338 total cpu time spent up to now is 56.3 secs Computing kpt #: 339 total cpu time spent up to now is 56.4 secs Computing kpt #: 340 total cpu time spent up to now is 56.5 secs Computing kpt #: 341 total cpu time spent up to now is 56.7 secs Computing kpt #: 342 total cpu time spent up to now is 56.9 secs Computing kpt #: 343 total cpu time spent up to now is 57.0 secs Computing kpt #: 344 total cpu time spent up to now is 57.2 secs Computing kpt #: 345 total cpu time spent up to now is 57.4 secs Computing kpt #: 346 total cpu time spent up to now is 57.6 secs Computing kpt #: 347 total cpu time spent up to now is 57.8 secs Computing kpt #: 348 total cpu time spent up to now is 58.0 secs Computing kpt #: 349 total cpu time spent up to now is 58.1 secs Computing kpt #: 350 total cpu time spent up to now is 58.3 secs Computing kpt #: 351 total cpu time spent up to now is 58.5 secs Computing kpt #: 352 total cpu time spent up to now is 58.7 secs Computing kpt #: 353 total cpu time spent up to now is 58.9 secs Computing kpt #: 354 total cpu time spent up to now is 59.0 secs Computing kpt #: 355 total cpu time spent up to now is 59.2 secs Computing kpt #: 356 total cpu time spent up to now is 59.4 secs Computing kpt #: 357 total cpu time spent up to now is 59.6 secs Computing kpt #: 358 total cpu time spent up to now is 59.7 secs Computing kpt #: 359 total cpu time spent up to now is 59.9 secs Computing kpt #: 360 total cpu time spent up to now is 60.1 secs Computing kpt #: 361 total cpu time spent up to now is 60.3 secs Computing kpt #: 362 total cpu time spent up to now is 60.5 secs Computing kpt #: 363 total cpu time spent up to now is 60.7 secs Computing kpt #: 364 total cpu time spent up to now is 60.9 secs Computing kpt #: 365 total cpu time spent up to now is 61.0 secs Computing kpt #: 366 total cpu time spent up to now is 61.1 secs Computing kpt #: 367 total cpu time spent up to now is 61.2 secs Computing kpt #: 368 total cpu time spent up to now is 61.4 secs Computing kpt #: 369 total cpu time spent up to now is 61.5 secs Computing kpt #: 370 total cpu time spent up to now is 61.6 secs Computing kpt #: 371 total cpu time spent up to now is 61.8 secs Computing kpt #: 372 total cpu time spent up to now is 61.9 secs Computing kpt #: 373 total cpu time spent up to now is 62.1 secs Computing kpt #: 374 total cpu time spent up to now is 62.3 secs Computing kpt #: 375 total cpu time spent up to now is 62.5 secs Computing kpt #: 376 total cpu time spent up to now is 62.7 secs Computing kpt #: 377 total cpu time spent up to now is 62.9 secs Computing kpt #: 378 total cpu time spent up to now is 63.1 secs Computing kpt #: 379 total cpu time spent up to now is 63.3 secs Computing kpt #: 380 total cpu time spent up to now is 63.5 secs Computing kpt #: 381 total cpu time spent up to now is 63.6 secs Computing kpt #: 382 total cpu time spent up to now is 63.8 secs Computing kpt #: 383 total cpu time spent up to now is 64.0 secs Computing kpt #: 384 total cpu time spent up to now is 64.2 secs Computing kpt #: 385 total cpu time spent up to now is 64.4 secs Computing kpt #: 386 total cpu time spent up to now is 64.5 secs Computing kpt #: 387 total cpu time spent up to now is 64.7 secs Computing kpt #: 388 total cpu time spent up to now is 64.9 secs Computing kpt #: 389 total cpu time spent up to now is 65.1 secs Computing kpt #: 390 total cpu time spent up to now is 65.5 secs Computing kpt #: 391 total cpu time spent up to now is 65.7 secs Computing kpt #: 392 total cpu time spent up to now is 65.9 secs Computing kpt #: 393 total cpu time spent up to now is 66.1 secs Computing kpt #: 394 total cpu time spent up to now is 66.3 secs Computing kpt #: 395 total cpu time spent up to now is 66.5 secs Computing kpt #: 396 total cpu time spent up to now is 66.6 secs Computing kpt #: 397 total cpu time spent up to now is 66.8 secs Computing kpt #: 398 total cpu time spent up to now is 67.0 secs Computing kpt #: 399 total cpu time spent up to now is 67.2 secs Computing kpt #: 400 total cpu time spent up to now is 67.3 secs Computing kpt #: 401 total cpu time spent up to now is 67.5 secs Computing kpt #: 402 total cpu time spent up to now is 67.6 secs Computing kpt #: 403 total cpu time spent up to now is 67.8 secs Computing kpt #: 404 total cpu time spent up to now is 68.0 secs Computing kpt #: 405 total cpu time spent up to now is 68.1 secs Computing kpt #: 406 total cpu time spent up to now is 68.3 secs Computing kpt #: 407 total cpu time spent up to now is 68.5 secs Computing kpt #: 408 total cpu time spent up to now is 68.6 secs Computing kpt #: 409 total cpu time spent up to now is 68.8 secs Computing kpt #: 410 total cpu time spent up to now is 68.9 secs Computing kpt #: 411 total cpu time spent up to now is 69.1 secs Computing kpt #: 412 total cpu time spent up to now is 69.2 secs ethr = 3.13E-08, avg # of iterations = 16.7 total cpu time spent up to now is 69.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 873 PWs) bands (ev): -2.9686 -2.9686 4.0443 4.0443 4.3902 4.3902 6.1565 6.1565 6.8602 6.8602 6.8730 6.8730 6.9994 6.9994 7.1216 7.1216 7.4130 7.4130 12.7393 12.7393 12.9617 12.9617 13.2500 13.2500 13.4078 13.4078 13.7646 13.7646 13.8946 13.8946 13.9849 13.9849 14.6945 14.6945 14.9135 14.9135 14.9232 14.9232 14.9417 14.9417 k = 0.0073 0.0124-0.0000 ( 877 PWs) bands (ev): -2.9671 -2.9671 4.0458 4.0458 4.3918 4.3918 6.1071 6.1071 6.7447 6.7447 6.8746 6.8746 7.0498 7.0498 7.2406 7.2406 7.4142 7.4142 12.7244 12.7244 12.9477 12.9477 13.2054 13.2054 13.3420 13.3420 13.7975 13.7975 13.9436 13.9436 13.9997 13.9997 14.7030 14.7030 14.8743 14.8743 14.9411 14.9411 15.0024 15.0024 k = 0.0147 0.0248-0.0000 ( 877 PWs) bands (ev): -2.9625 -2.9625 4.0504 4.0504 4.3964 4.3964 5.9845 5.9845 6.5559 6.5559 6.8795 6.8795 7.1815 7.1815 7.4183 7.4183 7.4384 7.4384 12.6809 12.6809 12.9075 12.9075 13.0927 13.0927 13.2026 13.2026 13.8649 13.8649 13.9882 13.9882 14.0962 14.0962 14.7311 14.7311 14.8420 14.8420 14.9953 14.9953 15.0974 15.0974 k = 0.0220 0.0372-0.0000 ( 877 PWs) bands (ev): -2.9548 -2.9548 4.0582 4.0582 4.4040 4.4040 5.8258 5.8258 6.3588 6.3588 6.8877 6.8877 7.3554 7.3554 7.4258 7.4258 7.6494 7.6494 12.6115 12.6115 12.8444 12.8444 12.9421 12.9421 13.0433 13.0433 13.9365 13.9365 14.0134 14.0134 14.2287 14.2287 14.7823 14.7823 14.8286 14.8286 15.0836 15.0836 15.2149 15.2149 k = 0.0293 0.0497-0.0000 ( 877 PWs) bands (ev): -2.9441 -2.9441 4.0690 4.0690 4.4148 4.4148 5.6515 5.6515 6.1615 6.1615 6.8992 6.8992 7.4360 7.4360 7.5512 7.5512 7.8662 7.8662 12.5200 12.5200 12.7615 12.7615 12.7728 12.7728 12.8799 12.8799 14.0010 14.0010 14.0420 14.0420 14.3433 14.3433 14.8072 14.8072 14.8913 14.8913 15.2023 15.2023 15.3524 15.3524 k = 0.0366 0.0621-0.0000 ( 875 PWs) bands (ev): -2.9303 -2.9303 4.0830 4.0830 4.4287 4.4287 5.4705 5.4705 5.9660 5.9660 6.9140 6.9140 7.4485 7.4485 7.7597 7.7597 8.0869 8.0869 12.4104 12.4104 12.5925 12.5925 12.6624 12.6624 12.7195 12.7195 14.0576 14.0576 14.0753 14.0753 14.4286 14.4286 14.8107 14.8107 15.0271 15.0271 15.3468 15.3468 15.5073 15.5073 k = 0.0440 0.0745-0.0000 ( 875 PWs) bands (ev): -2.9134 -2.9134 4.1000 4.1000 4.4456 4.4456 5.2871 5.2871 5.7727 5.7727 6.9320 6.9320 7.4645 7.4645 7.9767 7.9767 8.3104 8.3104 12.2865 12.2865 12.4106 12.4106 12.5279 12.5279 12.5814 12.5814 14.1017 14.1017 14.1141 14.1141 14.4880 14.4880 14.8190 14.8190 15.1976 15.1976 15.5115 15.5115 15.6768 15.6768 k = 0.0513 0.0869-0.0000 ( 873 PWs) bands (ev): -2.8935 -2.8935 4.1200 4.1200 4.4655 4.4655 5.1036 5.1036 5.5821 5.5821 6.9533 6.9533 7.4838 7.4838 8.1999 8.1999 8.5363 8.5363 12.1505 12.1505 12.2310 12.2310 12.3662 12.3662 12.4627 12.4627 14.1404 14.1404 14.1550 14.1550 14.5334 14.5334 14.8330 14.8330 15.3904 15.3904 15.6923 15.6923 15.8592 15.8592 k = 0.0586 0.0993-0.0000 ( 871 PWs) bands (ev): -2.8705 -2.8705 4.1431 4.1431 4.4886 4.4886 4.9210 4.9210 5.3943 5.3943 6.9780 6.9780 7.5058 7.5058 8.4282 8.4282 8.7641 8.7641 12.0003 12.0003 12.0589 12.0589 12.2001 12.2001 12.3434 12.3434 14.1789 14.1789 14.1945 14.1945 14.5710 14.5710 14.8515 14.8515 15.5973 15.5973 15.8856 15.8856 16.0517 16.0517 k = 0.0660 0.1117-0.0000 ( 871 PWs) bands (ev): -2.8444 -2.8444 4.1693 4.1693 4.5146 4.5146 4.7401 4.7401 5.2093 5.2093 7.0059 7.0059 7.5306 7.5306 8.6607 8.6607 8.9932 8.9932 11.8337 11.8337 11.8993 11.8993 12.0339 12.0339 12.2218 12.2218 14.2184 14.2184 14.2331 14.2331 14.6057 14.6057 14.8739 14.8739 15.8109 15.8109 16.0887 16.0887 16.2524 16.2524 k = 0.0733 0.1241-0.0000 ( 871 PWs) bands (ev): -2.8153 -2.8153 4.1983 4.1983 4.5437 4.5437 4.5615 4.5615 5.0273 5.0273 7.0370 7.0370 7.5582 7.5582 8.8970 8.8970 9.2228 9.2228 11.6584 11.6584 11.7472 11.7472 11.8690 11.8690 12.0991 12.0991 14.2589 14.2589 14.2719 14.2719 14.6397 14.6397 14.9003 14.9003 16.0294 16.0294 16.2999 16.2999 16.4607 16.4607 k = 0.0806 0.1366-0.0000 ( 863 PWs) bands (ev): -2.7830 -2.7830 4.2295 4.2295 4.3863 4.3863 4.5758 4.5758 4.8487 4.8487 7.0716 7.0716 7.5892 7.5892 9.1378 9.1378 9.4537 9.4537 11.4817 11.4817 11.5971 11.5971 11.7061 11.7061 11.9775 11.9775 14.3005 14.3005 14.3122 14.3122 14.6745 14.6745 14.9308 14.9308 16.2515 16.2515 16.5187 16.5187 16.6761 16.6761 k = 0.0880 0.1490-0.0000 ( 867 PWs) bands (ev): -2.7478 -2.7478 4.2039 4.2039 4.2731 4.2731 4.6110 4.6110 4.6727 4.6727 7.1092 7.1092 7.6215 7.6215 9.3796 9.3796 9.6798 9.6798 11.3061 11.3061 11.4476 11.4476 11.5456 11.5456 11.8594 11.8594 14.3422 14.3422 14.3549 14.3549 14.7101 14.7101 14.9643 14.9643 16.4732 16.4732 16.7420 16.7420 16.8968 16.8968 k = 0.0953 0.1614-0.0000 ( 869 PWs) bands (ev): -2.7095 -2.7095 4.0367 4.0367 4.3075 4.3075 4.4997 4.4997 4.6493 4.6493 7.1501 7.1501 7.6578 7.6578 9.6235 9.6235 9.8999 9.8999 11.1325 11.1325 11.2989 11.2989 11.3884 11.3884 11.7489 11.7489 14.3853 14.3853 14.4009 14.4009 14.7485 14.7485 15.0012 15.0012 16.6931 16.6931 16.9702 16.9702 17.1227 17.1227 k = 0.1026 0.1738-0.0000 ( 871 PWs) bands (ev): -2.6681 -2.6681 3.8686 3.8686 4.3298 4.3298 4.3486 4.3486 4.6906 4.6906 7.1943 7.1943 7.6971 7.6971 9.8680 9.8680 10.1079 10.1079 10.9615 10.9615 11.1514 11.1514 11.2359 11.2359 11.6528 11.6528 14.4292 14.4292 14.4490 14.4490 14.7877 14.7877 15.0413 15.0413 16.9083 16.9083 17.2024 17.2024 17.3534 17.3534 k = 0.1099 0.1862-0.0000 ( 865 PWs) bands (ev): -2.6236 -2.6236 3.7031 3.7031 4.1628 4.1628 4.3932 4.3932 4.7350 4.7350 7.2419 7.2419 7.7393 7.7393 10.1091 10.1091 10.2930 10.2930 10.7951 10.7951 11.0058 11.0058 11.0908 11.0908 11.5832 11.5832 14.4753 14.4753 14.5005 14.5005 14.8303 14.8303 15.0863 15.0863 17.1219 17.1219 17.4391 17.4391 17.5911 17.5911 k = 0.1173 0.1986-0.0000 ( 865 PWs) bands (ev): -2.5760 -2.5760 3.5404 3.5404 3.9990 3.9990 4.4410 4.4410 4.7825 4.7825 7.2926 7.2926 7.7844 7.7844 10.3295 10.3295 10.4390 10.4390 10.6349 10.6349 10.8627 10.8627 10.9631 10.9631 11.5581 11.5581 14.5230 14.5230 14.5537 14.5537 14.8736 14.8736 15.1328 15.1328 17.3098 17.3098 17.6781 17.6781 17.8303 17.8303 k = 0.1246 0.2110-0.0000 ( 865 PWs) bands (ev): -2.5253 -2.5253 3.3805 3.3805 3.8383 3.8383 4.4920 4.4920 4.8330 4.8330 7.3466 7.3466 7.8324 7.8324 10.4223 10.4223 10.4981 10.4981 10.5629 10.5629 10.7258 10.7258 10.9016 10.9016 11.6006 11.6006 14.5730 14.5730 14.6095 14.6095 14.9191 14.9191 15.1825 15.1825 17.4664 17.4664 17.9200 17.9200 18.0732 18.0732 k = 0.1319 0.2234-0.0000 ( 864 PWs) bands (ev): -2.4715 -2.4715 3.2236 3.2236 3.6808 3.6808 4.5461 4.5461 4.8865 4.8865 7.4038 7.4038 7.8832 7.8832 10.2900 10.2900 10.4761 10.4761 10.5335 10.5335 10.6091 10.6091 11.0225 11.0225 11.7182 11.7182 14.6255 14.6255 14.6678 14.6678 14.9666 14.9666 15.2352 15.2352 17.5695 17.5695 18.1645 18.1645 18.3196 18.3196 k = 0.1393 0.2359-0.0000 ( 864 PWs) bands (ev): -2.4147 -2.4147 3.0697 3.0697 3.5263 3.5263 4.6033 4.6033 4.9431 4.9431 7.4642 7.4642 7.9370 7.9370 10.1359 10.1359 10.3898 10.3898 10.4142 10.4142 10.5167 10.5167 11.2508 11.2508 11.8947 11.8947 14.6805 14.6805 14.7287 14.7287 15.0162 15.0162 15.2909 15.2909 17.5910 17.5910 18.4115 18.4115 18.5692 18.5692 k = 0.1466 0.2483-0.0000 ( 868 PWs) bands (ev): -2.3548 -2.3548 2.9186 2.9186 3.3746 3.3746 4.6634 4.6634 5.0025 5.0025 7.5278 7.5278 7.9936 7.9936 9.9824 9.9824 10.2704 10.2704 10.2807 10.2807 10.4215 10.4215 11.5055 11.5055 12.1085 12.1085 14.7377 14.7377 14.7917 14.7917 15.0661 15.0661 15.3493 15.3493 17.5123 17.5123 18.6600 18.6600 18.8217 18.8217 k = 0.1539 0.2607-0.0000 ( 870 PWs) bands (ev): -2.2918 -2.2918 2.7706 2.7706 3.2262 3.2262 4.7266 4.7266 5.0651 5.0651 7.5947 7.5947 8.0531 8.0531 9.8313 9.8313 10.1411 10.1411 10.1470 10.1470 10.3165 10.3165 11.7701 11.7701 12.3445 12.3445 14.7980 14.7980 14.8578 14.8578 15.1189 15.1189 15.4109 15.4109 17.3464 17.3464 18.9109 18.9109 19.0774 19.0774 k = 0.1612 0.2731-0.0000 ( 868 PWs) bands (ev): -2.2257 -2.2257 2.6258 2.6258 3.0810 3.0810 4.7932 4.7932 5.1308 5.1308 7.6647 7.6647 8.1154 8.1154 9.6830 9.6830 10.0090 10.0090 10.0159 10.0159 10.2048 10.2048 12.0406 12.0406 12.5961 12.5961 14.8612 14.8612 14.9265 14.9265 15.1727 15.1727 15.4753 15.4753 17.1202 17.1202 19.1636 19.1636 19.3358 19.3358 k = 0.1686 0.2855-0.0000 ( 868 PWs) bands (ev): -2.1565 -2.1565 2.4841 2.4841 2.9390 2.9390 4.8628 4.8628 5.1994 5.1994 7.7380 7.7380 8.1804 8.1804 9.5378 9.5378 9.8772 9.8772 9.8870 9.8870 10.0888 10.0888 12.3151 12.3151 12.8572 12.8572 14.9271 14.9271 14.9977 14.9977 15.2264 15.2264 15.5427 15.5427 16.8592 16.8592 19.4169 19.4169 19.5968 19.5968 k = 0.1759 0.2979-0.0000 ( 864 PWs) bands (ev): -2.0843 -2.0843 2.3454 2.3454 2.8002 2.8002 4.9355 4.9355 5.2711 5.2711 7.8145 7.8145 8.2485 8.2485 9.3958 9.3958 9.7473 9.7473 9.7604 9.7604 9.9708 9.9708 12.5928 12.5928 13.1254 13.1254 14.9960 14.9960 15.0709 15.0709 15.2781 15.2781 15.6127 15.6127 16.5818 16.5818 19.6719 19.6719 19.8607 19.8607 k = 0.1832 0.3103-0.0000 ( 872 PWs) bands (ev): -2.0090 -2.0090 2.2098 2.2098 2.6643 2.6643 5.0111 5.0111 5.3457 5.3457 7.8941 7.8941 8.3185 8.3185 9.2569 9.2569 9.6190 9.6190 9.6356 9.6356 9.8511 9.8511 12.8733 12.8733 13.3992 13.3992 15.0671 15.0671 15.1429 15.1429 15.3228 15.3228 15.6821 15.6821 16.3029 16.3029 19.9237 19.9237 20.1258 20.1258 k = 0.1906 0.3228-0.0000 ( 872 PWs) bands (ev): -1.9305 -1.9305 2.0773 2.0773 2.5316 2.5316 5.0899 5.0899 5.4234 5.4234 7.9767 7.9767 8.3905 8.3905 9.1225 9.1225 9.4940 9.4940 9.5139 9.5139 9.7325 9.7325 13.1561 13.1561 13.6775 13.6775 15.1417 15.1417 15.2117 15.2117 15.3520 15.3520 15.7570 15.7570 16.0443 16.0443 20.1730 20.1730 20.3932 20.3932 k = 0.1979 0.3352-0.0000 ( 872 PWs) bands (ev): -1.8490 -1.8490 1.9479 1.9479 2.4021 2.4021 5.1718 5.1718 5.5041 5.5041 8.0624 8.0624 8.4633 8.4633 8.9933 8.9933 9.3717 9.3717 9.3949 9.3949 9.6148 9.6148 13.4407 13.4407 13.9591 13.9591 15.2139 15.2139 15.2338 15.2338 15.3690 15.3690 15.8229 15.8229 15.8636 15.8636 20.4171 20.4171 20.6619 20.6619 k = 0.2052 0.3476-0.0000 ( 884 PWs) bands (ev): -1.7643 -1.7643 1.8214 1.8214 2.2752 2.2752 5.2564 5.2564 5.5876 5.5876 8.1509 8.1509 8.5327 8.5327 8.8731 8.8731 9.2512 9.2512 9.2785 9.2785 9.4981 9.4981 13.7268 13.7268 14.2429 14.2429 15.0833 15.0833 15.3027 15.3027 15.4298 15.4298 15.7735 15.7735 15.9196 15.9196 20.6516 20.6516 20.9308 20.9308 k = 0.2125 0.3600-0.0000 ( 880 PWs) bands (ev): -1.6766 -1.6766 1.6982 1.6982 2.1520 2.1520 5.3445 5.3445 5.6742 5.6742 8.2424 8.2424 8.5805 8.5805 8.7812 8.7812 9.1344 9.1344 9.1655 9.1655 9.3834 9.3834 14.0136 14.0136 14.5286 14.5286 14.8348 14.8348 15.3881 15.3881 15.5178 15.5178 15.7884 15.7884 16.0022 16.0022 20.8696 20.8696 21.1978 21.1978 k = 0.2199 0.3724-0.0000 ( 876 PWs) bands (ev): -1.5857 -1.5857 1.5782 1.5782 2.0318 2.0318 5.4356 5.4356 5.7638 5.7638 8.3369 8.3369 8.5457 8.5457 8.7780 8.7780 9.0207 9.0207 9.0560 9.0560 9.2708 9.2708 14.3024 14.3024 14.5480 14.5480 14.8151 14.8151 15.4784 15.4784 15.6138 15.6138 15.8390 15.8390 16.0878 16.0878 21.0516 21.0516 21.2764 21.2764 k = 0.2272 0.3848-0.0000 ( 876 PWs) bands (ev): -1.4917 -1.4917 1.4612 1.4612 1.9148 1.9148 5.5298 5.5298 5.8563 5.8563 8.4324 8.4324 8.4478 8.4478 8.8429 8.8429 8.9097 8.9097 8.9510 8.9510 9.1604 9.1604 14.2472 14.2472 14.5873 14.5873 15.0960 15.0960 15.5740 15.5740 15.7192 15.7192 15.9061 15.9061 16.1760 16.1760 21.1347 21.1347 21.2956 21.2956 k = 0.2345 0.3972-0.0000 ( 876 PWs) bands (ev): -1.3946 -1.3946 1.3474 1.3474 1.8008 1.8008 5.6271 5.6271 5.9517 5.9517 8.3376 8.3376 8.5266 8.5266 8.8015 8.8015 8.8510 8.8510 8.9268 8.9268 9.0539 9.0539 13.9409 13.9409 14.8677 14.8677 15.3649 15.3649 15.6776 15.6776 15.8376 15.8376 15.9858 15.9858 16.2666 16.2666 21.0922 21.0922 21.1881 21.1881 k = 0.2419 0.4097-0.0000 ( 872 PWs) bands (ev): -1.2943 -1.2943 1.2366 1.2366 1.6900 1.6900 5.7277 5.7277 6.0500 6.0500 8.2264 8.2264 8.6035 8.6035 8.6967 8.6967 8.7761 8.7761 8.9396 8.9396 9.0265 9.0265 13.6327 13.6327 15.1388 15.1388 15.6057 15.6057 15.7939 15.7939 15.9700 15.9700 16.0901 16.0901 16.3594 16.3594 20.8854 20.8854 21.0772 21.0772 k = 0.2492 0.4221-0.0000 ( 872 PWs) bands (ev): -1.1910 -1.1910 1.1290 1.1290 1.5823 1.5823 5.8311 5.8311 6.1512 6.1512 8.1167 8.1167 8.5893 8.5893 8.5979 8.5979 8.7885 8.7885 8.8455 8.8455 9.1188 9.1188 13.3242 13.3242 15.3916 15.3916 15.7998 15.7998 15.9293 15.9293 16.0886 16.0886 16.2623 16.2623 16.4547 16.4547 20.6129 20.6129 21.0039 21.0039 k = 0.2565 0.4345-0.0000 ( 886 PWs) bands (ev): -1.0846 -1.0846 1.0244 1.0244 1.4777 1.4777 5.9369 5.9369 6.2550 6.2550 8.0090 8.0090 8.4937 8.4937 8.5155 8.5155 8.7335 8.7335 8.8918 8.8918 9.2178 9.2178 13.0158 13.0158 15.6103 15.6103 15.9487 15.9487 16.0939 16.0939 16.1829 16.1829 16.4980 16.4980 16.5543 16.5543 20.3267 20.3267 20.8515 20.8515 k = 0.2639 0.4469-0.0000 ( 884 PWs) bands (ev): -0.9751 -0.9751 0.9230 0.9230 1.3762 1.3762 6.0464 6.0464 6.3618 6.3618 7.9045 7.9045 8.3975 8.3975 8.4267 8.4267 8.6362 8.6362 8.9988 8.9988 9.3209 9.3209 12.7094 12.7094 15.7902 15.7902 16.0775 16.0775 16.2708 16.2708 16.3007 16.3007 16.6390 16.6390 16.7943 16.7943 20.0587 20.0587 20.5655 20.5655 k = 0.2712 0.4593-0.0000 ( 884 PWs) bands (ev): -0.8624 -0.8624 0.8247 0.8247 1.2779 1.2779 6.1589 6.1589 6.4714 6.4714 7.8029 7.8029 8.3041 8.3041 8.3378 8.3378 8.5403 8.5403 9.1132 9.1132 9.4274 9.4274 12.4049 12.4049 15.9359 15.9359 16.1944 16.1944 16.3602 16.3602 16.5334 16.5334 16.7397 16.7397 17.0914 17.0914 19.8014 19.8014 20.2826 20.2826 k = 0.2785 0.4717-0.0000 ( 888 PWs) bands (ev): -0.7466 -0.7466 0.7294 0.7294 1.1826 1.1826 6.2745 6.2745 6.5837 6.5837 7.7040 7.7040 8.2136 8.2136 8.2505 8.2505 8.4467 8.4467 9.2316 9.2316 9.5369 9.5369 12.1005 12.1005 16.0608 16.0608 16.3040 16.3040 16.4504 16.4504 16.7744 16.7744 16.8417 16.8417 17.3985 17.3985 19.5592 19.5592 20.0040 20.0040 k = 0.2858 0.4841-0.0000 ( 888 PWs) bands (ev): -0.6277 -0.6277 0.6374 0.6374 1.0905 1.0905 6.3930 6.3930 6.6985 6.6985 7.6088 7.6088 8.1261 8.1261 8.1656 8.1656 8.3559 8.3559 9.3542 9.3542 9.6497 9.6497 11.8003 11.8003 16.1735 16.1735 16.4065 16.4065 16.5440 16.5440 16.9351 16.9351 17.0153 17.0153 17.7118 17.7118 19.3460 19.3460 19.7352 19.7352 k = 0.2932 0.4966-0.0000 ( 888 PWs) bands (ev): -0.5057 -0.5057 0.5484 0.5484 1.0015 1.0015 6.5145 6.5145 6.8156 6.8156 7.5172 7.5172 8.0415 8.0415 8.0832 8.0832 8.2678 8.2678 9.4801 9.4801 9.7657 9.7657 11.5026 11.5026 16.2772 16.2772 16.4995 16.4995 16.6430 16.6430 17.0357 17.0357 17.2193 17.2193 18.0293 18.0293 19.1760 19.1760 19.4762 19.4762 k = 0.3005 0.5090-0.0000 ( 892 PWs) bands (ev): -0.3805 -0.3805 0.4626 0.4626 0.9157 0.9157 6.6390 6.6390 6.9341 6.9341 7.4294 7.4294 7.9597 7.9597 8.0035 8.0035 8.1825 8.1825 9.6091 9.6091 9.8845 9.8845 11.2075 11.2075 16.3715 16.3715 16.5803 16.5803 16.7483 16.7483 17.1332 17.1332 17.3698 17.3698 18.3496 18.3496 19.0720 19.0720 19.2320 19.2320 k = 0.3078 0.5214-0.0000 ( 888 PWs) bands (ev): -0.2523 -0.2523 0.3799 0.3799 0.8329 0.8329 6.7664 6.7664 7.0525 7.0525 7.3482 7.3482 7.8819 7.8819 7.9267 7.9267 8.1001 8.1001 9.7410 9.7410 10.0074 10.0074 10.9156 10.9156 16.4522 16.4522 16.6473 16.6473 16.8597 16.8597 17.2272 17.2272 17.4423 17.4423 18.6718 18.6718 18.9768 18.9768 19.0915 19.0915 k = 0.3152 0.5338-0.0000 ( 896 PWs) bands (ev): -0.1209 -0.1209 0.3003 0.3003 0.7532 0.7532 6.8967 6.8967 7.1547 7.1547 7.2877 7.2877 7.8058 7.8058 7.8521 7.8521 8.0203 8.0203 9.8753 9.8753 10.1324 10.1324 10.6268 10.6268 16.5097 16.5097 16.6960 16.6960 16.9754 16.9754 17.3127 17.3127 17.4408 17.4408 18.7695 18.7695 18.9946 18.9946 19.1821 19.1821 k = 0.3225 0.5462-0.0000 ( 892 PWs) bands (ev): 0.0139 0.0139 0.2237 0.2237 0.6766 0.6766 7.0296 7.0296 7.1512 7.1512 7.3398 7.3398 7.7336 7.7336 7.7809 7.7809 7.9437 7.9437 10.0093 10.0093 10.2599 10.2599 10.3447 10.3447 16.5298 16.5298 16.7194 16.7194 17.0943 17.0943 17.3569 17.3569 17.4395 17.4395 18.5815 18.5815 19.3138 19.3138 19.3638 19.3638 k = 0.3298 0.5586-0.0000 ( 892 PWs) bands (ev): 0.1503 0.1503 0.1516 0.1516 0.6032 0.6032 7.0848 7.0848 7.1657 7.1657 7.4591 7.4591 7.6650 7.6650 7.7127 7.7127 7.8700 7.8700 10.0311 10.0311 10.1797 10.1797 10.3916 10.3916 16.4938 16.4938 16.7043 16.7043 17.2152 17.2152 17.3456 17.3456 17.5011 17.5011 18.4236 18.4236 19.5853 19.5853 19.6346 19.6346 k = 0.3371 0.5710-0.0000 ( 892 PWs) bands (ev): 0.0800 0.0800 0.2925 0.2925 0.5329 0.5329 7.0145 7.0145 7.3026 7.3026 7.5808 7.5808 7.6066 7.6066 7.6474 7.6474 7.7992 7.7992 9.7664 9.7664 10.3085 10.3085 10.5255 10.5255 16.3915 16.3915 16.6451 16.6451 17.3365 17.3365 17.3683 17.3683 17.5660 17.5660 18.3009 18.3009 19.8356 19.8356 19.8589 19.8589 k = 0.3371 0.5710-0.0000 ( 892 PWs) bands (ev): 0.0800 0.0800 0.2925 0.2925 0.5329 0.5329 7.0145 7.0145 7.3026 7.3026 7.5808 7.5808 7.6066 7.6066 7.6474 7.6474 7.7992 7.7992 9.7664 9.7664 10.3085 10.3085 10.5255 10.5255 16.3915 16.3915 16.6451 16.6451 17.3365 17.3365 17.3683 17.3683 17.5660 17.5660 18.3009 18.3009 19.8356 19.8356 19.8589 19.8589 k = 0.3231 0.5710-0.0000 ( 894 PWs) bands (ev): 0.0924 0.0924 0.2234 0.2234 0.5916 0.5916 7.0338 7.0338 7.2355 7.2355 7.5229 7.5229 7.5873 7.5873 7.6995 7.6995 7.8792 7.8792 9.9004 9.9004 10.1177 10.1177 10.5848 10.5848 16.4373 16.4373 16.6612 16.6612 17.1725 17.1725 17.4564 17.4564 17.5425 17.5425 18.3655 18.3655 19.6235 19.6235 19.8655 19.8655 k = 0.3091 0.5710-0.0000 ( 892 PWs) bands (ev): 0.0717 0.0717 0.1572 0.1572 0.6893 0.6893 7.0265 7.0265 7.1705 7.1705 7.4616 7.4616 7.5360 7.5360 7.7833 7.7833 8.0044 8.0044 9.8387 9.8387 10.0602 10.0602 10.7159 10.7159 16.4178 16.4178 16.6161 16.6161 17.0540 17.0540 17.5074 17.5074 17.5881 17.5881 18.4503 18.4503 19.3890 19.3890 19.8217 19.8217 k = 0.2950 0.5710-0.0000 ( 894 PWs) bands (ev): 0.0341 0.0341 0.0939 0.0939 0.8099 0.8099 7.0017 7.0017 7.1083 7.1083 7.4024 7.4024 7.4781 7.4781 7.8894 7.8894 8.1427 8.1427 9.5773 9.5773 10.2002 10.2002 10.8579 10.8579 16.3078 16.3078 16.5027 16.5027 17.0222 17.0222 17.5442 17.5442 17.6785 17.6785 18.5463 18.5463 19.1631 19.1631 19.7574 19.7574 k = 0.2810 0.5710-0.0000 ( 894 PWs) bands (ev): -0.0106 -0.0106 0.0337 0.0337 0.9435 0.9435 6.9670 6.9670 7.0487 7.0487 7.3459 7.3459 7.4199 7.4199 8.0107 8.0107 8.2872 8.2872 9.3124 9.3124 10.3473 10.3473 11.0051 11.0051 16.1297 16.1297 16.3430 16.3430 17.0464 17.0464 17.6094 17.6094 17.7603 17.7603 18.6476 18.6476 18.9546 18.9546 19.6508 19.6508 k = 0.2669 0.5710-0.0000 ( 888 PWs) bands (ev): -0.0577 -0.0577 -0.0236 -0.0236 1.0856 1.0856 6.9277 6.9277 6.9919 6.9919 7.2924 7.2924 7.3637 7.3637 8.1418 8.1418 8.4361 8.4361 9.0500 9.0500 10.4980 10.4980 11.1563 11.1563 15.9176 15.9176 16.1564 16.1564 17.0854 17.0854 17.6957 17.6957 17.8182 17.8182 18.7371 18.7371 18.7883 18.7883 19.5110 19.5110 k = 0.2529 0.5710-0.0000 ( 888 PWs) bands (ev): -0.1051 -0.1051 -0.0779 -0.0779 1.2338 1.2338 6.8861 6.8861 6.9380 6.9380 7.2413 7.2413 7.3092 7.3092 8.2770 8.2770 8.5866 8.5866 8.7945 8.7945 10.6516 10.6516 11.3108 11.3108 15.6910 15.6910 15.9535 15.9535 17.1132 17.1132 17.7912 17.7912 17.8370 17.8370 18.6298 18.6298 18.8607 18.8607 19.3772 19.3772 k = 0.2388 0.5710-0.0000 ( 888 PWs) bands (ev): -0.1514 -0.1514 -0.1294 -0.1294 1.3869 1.3869 6.8442 6.8442 6.8869 6.8869 7.1929 7.1929 7.2573 7.2573 8.3870 8.3870 8.5648 8.5648 8.7482 8.7482 10.8080 10.8080 11.4684 11.4684 15.4572 15.4572 15.7401 15.7401 17.1124 17.1124 17.7871 17.7871 17.9027 17.9027 18.5488 18.5488 18.9598 18.9598 19.2761 19.2761 k = 0.2248 0.5710-0.0000 ( 888 PWs) bands (ev): -0.1960 -0.1960 -0.1778 -0.1778 1.5442 1.5442 6.8030 6.8030 6.8387 6.8387 7.1474 7.1474 7.2080 7.2080 8.2406 8.2406 8.6071 8.6071 8.9047 8.9047 10.9670 10.9670 11.6291 11.6291 15.2208 15.2208 15.5208 15.5208 17.0685 17.0685 17.6942 17.6942 18.0070 18.0070 18.5172 18.5172 19.0545 19.0545 19.2252 19.2252 k = 0.2107 0.5710-0.0000 ( 892 PWs) bands (ev): -0.2386 -0.2386 -0.2234 -0.2234 1.7054 1.7054 6.7630 6.7630 6.7934 6.7934 7.1046 7.1046 7.1611 7.1611 7.9954 7.9954 8.7533 8.7533 9.0651 9.0651 11.1285 11.1285 11.7928 11.7928 14.9836 14.9836 15.2981 15.2981 16.9751 16.9751 17.5669 17.5669 18.1108 18.1108 18.5165 18.5165 19.1405 19.1405 19.2329 19.2329 k = 0.1967 0.5710-0.0000 ( 886 PWs) bands (ev): -0.2788 -0.2788 -0.2660 -0.2660 1.8705 1.8705 6.7251 6.7251 6.7511 6.7511 7.0648 7.0648 7.1174 7.1174 7.7463 7.7463 8.9105 8.9105 9.2289 9.2289 11.2935 11.2935 11.9605 11.9605 14.7480 14.7480 15.0746 15.0746 16.8375 16.8375 17.4188 17.4188 18.2117 18.2117 18.5367 18.5367 19.2202 19.2202 19.2939 19.2939 k = 0.1826 0.5710-0.0000 ( 882 PWs) bands (ev): -0.3165 -0.3165 -0.3057 -0.3057 2.0388 2.0388 6.6893 6.6893 6.7115 6.7115 7.0281 7.0281 7.0765 7.0765 7.4981 7.4981 9.0724 9.0724 9.3950 9.3950 11.4599 11.4599 12.1301 12.1301 14.5128 14.5128 14.8506 14.8506 16.6684 16.6684 17.2538 17.2538 18.3053 18.3053 18.5692 18.5692 19.3050 19.3050 19.3819 19.3819 k = 0.1686 0.5710-0.0000 ( 883 PWs) bands (ev): -0.3516 -0.3516 -0.3424 -0.3424 2.2104 2.2104 6.6556 6.6556 6.6749 6.6749 6.9938 6.9938 7.0384 7.0384 7.2521 7.2521 9.2381 9.2381 9.5636 9.5636 11.6283 11.6283 12.3025 12.3025 14.2793 14.2793 14.6274 14.6274 16.4780 16.4780 17.0722 17.0722 18.3900 18.3900 18.6092 18.6092 19.4000 19.4000 19.4813 19.4813 k = 0.1545 0.5710-0.0000 ( 883 PWs) bands (ev): -0.3841 -0.3841 -0.3762 -0.3762 2.3853 2.3853 6.6243 6.6243 6.6411 6.6411 6.9616 6.9616 7.0028 7.0028 7.0099 7.0099 9.4070 9.4070 9.7341 9.7341 11.7984 11.7984 12.4776 12.4776 14.0482 14.0482 14.4062 14.4062 16.2755 16.2755 16.8799 16.8799 18.4646 18.4646 18.6510 18.6510 19.5041 19.5041 19.5900 19.5900 k = 0.1405 0.5710-0.0000 ( 880 PWs) bands (ev): -0.4138 -0.4138 -0.4071 -0.4071 2.5635 2.5635 6.5949 6.5949 6.6101 6.6101 6.7681 6.7681 6.9344 6.9344 6.9709 6.9709 9.5790 9.5790 9.9066 9.9066 11.9703 11.9703 12.6559 12.6559 13.8205 13.8205 14.1884 14.1884 16.0668 16.0668 16.6798 16.6798 18.5285 18.5285 18.6911 18.6911 19.6169 19.6169 19.7047 19.7047 k = 0.1264 0.5710-0.0000 ( 878 PWs) bands (ev): -0.4408 -0.4408 -0.4351 -0.4351 2.7450 2.7450 6.5239 6.5239 6.5749 6.5749 6.5825 6.5825 6.9086 6.9086 6.9416 6.9416 9.7534 9.7534 10.0805 10.0805 12.1420 12.1420 12.8364 12.8364 13.5957 13.5957 13.9752 13.9752 15.8539 15.8539 16.4738 16.4738 18.5818 18.5818 18.7230 18.7230 19.7343 19.7343 19.8181 19.8181 k = 0.1124 0.5710-0.0000 ( 880 PWs) bands (ev): -0.4649 -0.4649 -0.4601 -0.4601 2.9294 2.9294 6.2927 6.2927 6.5476 6.5476 6.5571 6.5571 6.8858 6.8858 6.9150 6.9150 9.9298 9.9298 10.2552 10.2552 12.3117 12.3117 13.0191 13.0191 13.3743 13.3743 13.7690 13.7690 15.6392 15.6392 16.2639 16.2639 18.6249 18.6249 18.7468 18.7468 19.8574 19.8574 19.9325 19.9325 k = 0.0983 0.5710-0.0000 ( 878 PWs) bands (ev): -0.4863 -0.4863 -0.4822 -0.4822 3.1169 3.1169 6.0607 6.0607 6.5266 6.5266 6.5350 6.5350 6.8660 6.8660 6.8915 6.8915 10.1086 10.1086 10.4303 10.4303 12.4749 12.4749 13.1583 13.1583 13.2028 13.2028 13.5777 13.5777 15.4252 15.4252 16.0526 16.0526 18.6598 18.6598 18.7641 18.7641 19.9867 19.9867 20.0519 20.0519 k = 0.0843 0.5710-0.0000 ( 880 PWs) bands (ev): -0.5048 -0.5048 -0.5015 -0.5015 3.3075 3.3075 5.8312 5.8312 6.5085 6.5085 6.5156 6.5156 6.8489 6.8489 6.8707 6.8707 10.2878 10.2878 10.6039 10.6039 12.6185 12.6185 12.9485 12.9485 13.3564 13.3564 13.4443 13.4443 15.2094 15.2094 15.8404 15.8404 18.6870 18.6870 18.7750 18.7750 20.1195 20.1195 20.1768 20.1768 k = 0.0702 0.5710-0.0000 ( 880 PWs) bands (ev): -0.5204 -0.5204 -0.5177 -0.5177 3.5012 3.5012 5.6046 5.6046 6.4933 6.4933 6.4992 6.4992 6.8348 6.8348 6.8529 6.8529 10.4670 10.4670 10.7740 10.7740 12.7040 12.7040 12.7496 12.7496 13.2928 13.2928 13.5943 13.5943 14.9966 14.9966 15.6283 15.6283 18.7087 18.7087 18.7809 18.7809 20.2534 20.2534 20.3057 20.3057 k = 0.0562 0.5710-0.0000 ( 882 PWs) bands (ev): -0.5332 -0.5332 -0.5311 -0.5311 3.6978 3.6978 5.3807 5.3807 6.4810 6.4810 6.4857 6.4857 6.8236 6.8236 6.8380 6.8380 10.6447 10.6447 10.9364 10.9364 12.5562 12.5562 12.6846 12.6846 13.3117 13.3117 13.7856 13.7856 14.7854 14.7854 15.4168 15.4168 18.7253 18.7253 18.7827 18.7827 20.3848 20.3848 20.4337 20.4337 k = 0.0421 0.5710-0.0000 ( 878 PWs) bands (ev): -0.5431 -0.5431 -0.5415 -0.5415 3.8979 3.8979 5.1600 5.1600 6.4716 6.4716 6.4751 6.4751 6.8153 6.8153 6.8261 6.8261 10.8182 10.8182 11.0836 11.0836 12.3886 12.3886 12.5699 12.5699 13.4318 13.4318 13.9813 13.9813 14.5773 14.5773 15.2051 15.2051 18.7398 18.7398 18.7819 18.7819 20.5089 20.5089 20.5532 20.5532 k = 0.0281 0.5710-0.0000 ( 880 PWs) bands (ev): -0.5501 -0.5501 -0.5490 -0.5490 4.1006 4.1006 4.9418 4.9418 6.4650 6.4650 6.4673 6.4673 6.8098 6.8098 6.8171 6.8171 10.9816 10.9816 11.1979 11.1979 12.2566 12.2566 12.4282 12.4282 13.5960 13.5960 14.1798 14.1798 14.3714 14.3714 14.9960 14.9960 18.7508 18.7508 18.7785 18.7785 20.6166 20.6166 20.6530 20.6530 k = 0.0140 0.5710-0.0000 ( 878 PWs) bands (ev): -0.5542 -0.5542 -0.5536 -0.5536 4.3064 4.3064 4.7270 4.7270 6.4613 6.4613 6.4625 6.4625 6.8073 6.8073 6.8109 6.8109 11.1241 11.1241 11.2524 11.2524 12.1883 12.1883 12.2968 12.2968 13.7786 13.7786 14.1689 14.1689 14.3809 14.3809 14.7896 14.7896 18.7602 18.7602 18.7739 18.7739 20.6984 20.6984 20.7183 20.7183 k = 0.0000 0.5710-0.0000 ( 876 PWs) bands (ev): -0.5553 -0.5553 -0.5553 -0.5553 4.5152 4.5152 4.5152 4.5152 6.4605 6.4605 6.4605 6.4605 6.8077 6.8077 6.8077 6.8077 11.2243 11.2243 11.2243 11.2243 12.2062 12.2062 12.2062 12.2062 13.9708 13.9708 13.9708 13.9708 14.5842 14.5842 14.5842 14.5842 18.7678 18.7678 18.7678 18.7678 20.7348 20.7348 20.7348 20.7348 k = 0.0000 0.5710-0.0000 ( 876 PWs) bands (ev): -0.5553 -0.5553 -0.5553 -0.5553 4.5152 4.5152 4.5152 4.5152 6.4605 6.4605 6.4605 6.4605 6.8077 6.8077 6.8077 6.8077 11.2243 11.2243 11.2243 11.2243 12.2062 12.2062 12.2062 12.2062 13.9708 13.9708 13.9708 13.9708 14.5842 14.5842 14.5842 14.5842 18.7678 18.7678 18.7678 18.7678 20.7348 20.7348 20.7348 20.7348 k = 0.0000 0.5710 0.0144 ( 880 PWs) bands (ev): -0.5538 -0.5538 -0.5538 -0.5538 4.5168 4.5168 4.5168 4.5168 6.3618 6.3618 6.3624 6.3624 6.9086 6.9086 6.9094 6.9094 11.1831 11.1831 11.1832 11.1832 12.2494 12.2494 12.2495 12.2495 13.9721 13.9721 13.9729 13.9729 14.5846 14.5846 14.5856 14.5856 18.7660 18.7660 18.7683 18.7683 20.7027 20.7027 20.7088 20.7088 k = 0.0000 0.5710 0.0289 ( 880 PWs) bands (ev): -0.5492 -0.5492 -0.5492 -0.5492 4.5215 4.5215 4.5215 4.5215 6.1829 6.1829 6.1836 6.1836 7.0963 7.0963 7.0973 7.0973 11.0765 11.0765 11.0766 11.0766 12.3636 12.3636 12.3638 12.3638 13.9767 13.9767 13.9784 13.9784 14.5883 14.5883 14.5903 14.5903 18.7628 18.7628 18.7674 18.7674 20.6227 20.6227 20.6366 20.6366 k = 0.0000 0.5710 0.0433 ( 878 PWs) bands (ev): -0.5415 -0.5415 -0.5414 -0.5414 4.5292 4.5292 4.5293 4.5293 5.9902 5.9902 5.9909 5.9909 7.3041 7.3041 7.3052 7.3052 10.9324 10.9324 10.9326 10.9326 12.5202 12.5202 12.5206 12.5206 13.9850 13.9850 13.9874 13.9874 14.5947 14.5947 14.5978 14.5978 18.7585 18.7585 18.7657 18.7657 20.5088 20.5088 20.5315 20.5315 k = 0.0000 0.5710 0.0577 ( 878 PWs) bands (ev): -0.5306 -0.5306 -0.5306 -0.5306 4.5401 4.5401 4.5402 4.5402 5.7952 5.7952 5.7960 5.7960 7.5201 7.5201 7.5212 7.5212 10.7696 10.7696 10.7697 10.7697 12.7003 12.7003 12.7008 12.7008 13.9969 13.9969 14.0002 14.0002 14.6039 14.6039 14.6080 14.6080 18.7514 18.7514 18.7614 18.7614 20.3751 20.3751 20.4068 20.4068 k = 0.0000 0.5710 0.0721 ( 876 PWs) bands (ev): -0.5167 -0.5167 -0.5167 -0.5167 4.5541 4.5541 4.5542 4.5542 5.6012 5.6012 5.6019 5.6019 7.7413 7.7413 7.7425 7.7425 10.5975 10.5975 10.5977 10.5977 12.8939 12.8939 12.8944 12.8944 14.0127 14.0127 14.0168 14.0168 14.6161 14.6161 14.6214 14.6214 18.7415 18.7415 18.7546 18.7546 20.2313 20.2313 20.2719 20.2719 k = 0.0000 0.5710 0.0866 ( 874 PWs) bands (ev): -0.4997 -0.4997 -0.4997 -0.4997 4.5713 4.5713 4.5714 4.5714 5.4089 5.4089 5.4095 5.4095 7.9665 7.9665 7.9678 7.9678 10.4215 10.4215 10.4217 10.4217 13.0950 13.0950 13.0957 13.0957 14.0346 14.0346 14.0394 14.0394 14.6313 14.6313 14.6377 14.6377 18.7270 18.7270 18.7437 18.7437 20.0832 20.0832 20.1325 20.1325 k = 0.0000 0.5710 0.1010 ( 876 PWs) bands (ev): -0.4796 -0.4796 -0.4796 -0.4796 4.5915 4.5915 4.5916 4.5916 5.2190 5.2190 5.2196 5.2196 8.1954 8.1954 8.1968 8.1968 10.2436 10.2436 10.2438 10.2438 13.2991 13.2991 13.3000 13.3000 14.0616 14.0616 14.0672 14.0672 14.6486 14.6486 14.6562 14.6562 18.7067 18.7067 18.7275 18.7275 19.9347 19.9347 19.9924 19.9924 k = 0.0000 0.5710 0.1154 ( 874 PWs) bands (ev): -0.4564 -0.4564 -0.4564 -0.4564 4.6148 4.6148 4.6149 4.6149 5.0320 5.0320 5.0326 5.0326 8.4272 8.4272 8.4286 8.4286 10.0663 10.0663 10.0665 10.0665 13.5022 13.5022 13.5036 13.5036 14.0982 14.0982 14.1044 14.1044 14.6687 14.6687 14.6775 14.6775 18.6806 18.6806 18.7060 18.7060 19.7881 19.7881 19.8542 19.8542 k = 0.0000 0.5710 0.1299 ( 872 PWs) bands (ev): -0.4301 -0.4301 -0.4300 -0.4300 4.6410 4.6410 4.6412 4.6412 4.8481 4.8481 4.8486 4.8486 8.6618 8.6618 8.6633 8.6633 9.8902 9.8902 9.8904 9.8904 13.6953 13.6953 13.6976 13.6976 14.1518 14.1518 14.1582 14.1582 14.6916 14.6916 14.7017 14.7017 18.6460 18.6460 18.6763 18.6763 19.6460 19.6460 19.7200 19.7200 k = 0.0000 0.5710 0.1443 ( 874 PWs) bands (ev): -0.4007 -0.4007 -0.4007 -0.4007 4.6589 4.6589 4.6605 4.6605 4.6774 4.6774 4.6784 4.6784 8.8986 8.8986 8.9002 8.9002 9.7161 9.7161 9.7164 9.7164 13.8607 13.8607 13.8649 13.8649 14.2391 14.2391 14.2449 14.2449 14.7171 14.7171 14.7288 14.7288 18.6009 18.6009 18.6363 18.6363 19.5082 19.5082 19.5890 19.5890 k = 0.0000 0.5710 0.1587 ( 874 PWs) bands (ev): -0.3682 -0.3682 -0.3682 -0.3682 4.4874 4.4874 4.4881 4.4881 4.7041 4.7041 4.7041 4.7041 9.1364 9.1364 9.1379 9.1379 9.5464 9.5464 9.5469 9.5469 13.9791 13.9791 13.9862 13.9862 14.3791 14.3791 14.3839 14.3839 14.7453 14.7453 14.7590 14.7590 18.5435 18.5435 18.5835 18.5835 19.3748 19.3748 19.4603 19.4603 k = 0.0000 0.5710 0.1731 ( 870 PWs) bands (ev): -0.3326 -0.3326 -0.3326 -0.3326 4.3122 4.3122 4.3128 4.3128 4.7398 4.7398 4.7398 4.7398 9.3224 9.3224 9.3231 9.3231 9.4327 9.4327 9.4355 9.4355 14.0566 14.0566 14.0659 14.0659 14.5637 14.5637 14.5690 14.5690 14.7776 14.7776 14.7945 14.7945 18.4754 18.4754 18.5189 18.5189 19.2496 19.2496 19.3370 19.3370 k = 0.0000 0.5710 0.1876 ( 870 PWs) bands (ev): -0.2939 -0.2939 -0.2939 -0.2939 4.1399 4.1399 4.1405 4.1405 4.7786 4.7786 4.7786 4.7786 9.1925 9.1925 9.1928 9.1928 9.6407 9.6407 9.6433 9.6433 14.1134 14.1134 14.1244 14.1244 14.7553 14.7553 14.7664 14.7664 14.8251 14.8251 14.8496 14.8496 18.3951 18.3951 18.4405 18.4405 19.1295 19.1295 19.2153 19.2153 k = 0.0000 0.5710 0.2020 ( 868 PWs) bands (ev): -0.2521 -0.2521 -0.2521 -0.2521 3.9706 3.9706 3.9711 3.9711 4.8206 4.8206 4.8206 4.8206 9.0296 9.0296 9.0298 9.0298 9.8867 9.8867 9.8893 9.8893 14.1628 14.1628 14.1751 14.1751 14.8373 14.8373 14.8442 14.8442 15.0133 15.0133 15.0216 15.0216 18.3049 18.3049 18.3505 18.3505 19.0130 19.0130 19.0940 19.0940 k = 0.0000 0.5710 0.2164 ( 868 PWs) bands (ev): -0.2073 -0.2073 -0.2072 -0.2072 3.8044 3.8044 3.8049 3.8049 4.8657 4.8657 4.8657 4.8657 8.8671 8.8671 8.8673 8.8673 10.1372 10.1372 10.1400 10.1400 14.2091 14.2091 14.2227 14.2227 14.8772 14.8772 14.8892 14.8892 15.2419 15.2419 15.2468 15.2468 18.2067 18.2067 18.2508 18.2508 18.8988 18.8988 18.9726 18.9726 k = 0.0000 0.5710 0.2309 ( 868 PWs) bands (ev): -0.1593 -0.1593 -0.1592 -0.1592 3.6412 3.6412 3.6417 3.6417 4.9141 4.9141 4.9141 4.9141 8.7068 8.7068 8.7069 8.7069 10.3906 10.3906 10.3936 10.3936 14.2549 14.2549 14.2698 14.2698 14.9179 14.9179 14.9323 14.9323 15.4752 15.4752 15.4794 15.4794 18.1031 18.1031 18.1446 18.1446 18.7853 18.7853 18.8503 18.8503 k = 0.0000 0.5710 0.2453 ( 868 PWs) bands (ev): -0.1082 -0.1082 -0.1082 -0.1082 3.4811 3.4811 3.4816 3.4816 4.9655 4.9655 4.9655 4.9655 8.5491 8.5491 8.5492 8.5492 10.6465 10.6465 10.6497 10.6497 14.3013 14.3013 14.3176 14.3176 14.9603 14.9603 14.9766 14.9766 15.7097 15.7097 15.7140 15.7140 17.9967 17.9967 18.0349 18.0349 18.6727 18.6727 18.7283 18.7283 k = 0.0000 0.5710 0.2597 ( 872 PWs) bands (ev): -0.0541 -0.0541 -0.0540 -0.0540 3.3241 3.3241 3.3245 3.3245 5.0198 5.0198 5.0199 5.0199 8.3935 8.3935 8.3936 8.3936 10.9045 10.9045 10.9081 10.9081 14.3486 14.3486 14.3661 14.3661 15.0043 15.0043 15.0221 15.0221 15.9427 15.9427 15.9475 15.9475 17.8906 17.8906 17.9250 17.9250 18.5600 18.5600 18.6061 18.6061 k = 0.0000 0.5710 0.2741 ( 878 PWs) bands (ev): 0.0032 0.0032 0.0033 0.0033 3.1700 3.1700 3.1704 3.1704 5.0773 5.0773 5.0774 5.0774 8.2407 8.2407 8.2408 8.2408 11.1644 11.1644 11.1683 11.1683 14.3966 14.3966 14.4156 14.4156 15.0504 15.0504 15.0697 15.0697 16.1705 16.1705 16.1761 16.1761 17.7867 17.7867 17.8171 17.8171 18.4488 18.4488 18.4856 18.4856 k = 0.0000 0.5710 0.2886 ( 878 PWs) bands (ev): 0.0636 0.0636 0.0637 0.0637 3.0192 3.0192 3.0196 3.0196 5.1380 5.1380 5.1380 5.1380 8.0915 8.0915 8.0916 8.0916 11.4262 11.4262 11.4306 11.4306 14.4468 14.4468 14.4673 14.4673 15.0984 15.0984 15.1192 15.1192 16.3884 16.3884 16.3953 16.3953 17.6915 17.6915 17.7174 17.7174 18.3445 18.3445 18.3717 18.3717 k = 0.0000 0.5710 0.3030 ( 878 PWs) bands (ev): 0.1271 0.1271 0.1272 0.1272 2.8716 2.8716 2.8719 2.8719 5.2017 5.2017 5.2018 5.2018 7.9451 7.9451 7.9452 7.9452 11.6894 11.6894 11.6943 11.6943 14.4983 14.4983 14.5204 14.5204 15.1479 15.1479 15.1701 15.1701 16.5860 16.5860 16.5943 16.5943 17.6117 17.6117 17.6318 17.6318 18.2466 18.2466 18.2635 18.2635 k = 0.0000 0.5710 0.3174 ( 880 PWs) bands (ev): 0.1937 0.1937 0.1938 0.1938 2.7270 2.7270 2.7273 2.7273 5.2686 5.2686 5.2687 5.2687 7.8015 7.8015 7.8016 7.8016 11.9535 11.9535 11.9591 11.9591 14.5508 14.5508 14.5747 14.5747 15.1988 15.1988 15.2223 15.2223 16.7452 16.7452 16.7540 16.7540 17.5590 17.5590 17.5704 17.5704 18.1642 18.1642 18.1690 18.1690 k = 0.0000 0.5710 0.3319 ( 884 PWs) bands (ev): 0.2634 0.2634 0.2635 0.2635 2.5855 2.5855 2.5859 2.5859 5.3386 5.3386 5.3386 5.3386 7.6608 7.6608 7.6609 7.6609 12.2179 12.2179 12.2243 12.2243 14.6043 14.6043 14.6301 14.6301 15.2506 15.2506 15.2753 15.2753 16.8403 16.8403 16.8476 16.8476 17.5406 17.5406 17.5432 17.5432 18.1029 18.1029 18.1128 18.1128 k = 0.0000 0.5710 0.3463 ( 878 PWs) bands (ev): 0.3362 0.3362 0.3363 0.3363 2.4472 2.4472 2.4476 2.4476 5.4119 5.4119 5.4119 5.4119 7.5234 7.5234 7.5234 7.5234 12.4828 12.4828 12.4901 12.4901 14.6591 14.6591 14.6870 14.6870 15.3037 15.3037 15.3294 15.3294 16.8614 16.8614 16.8658 16.8658 17.5251 17.5251 17.5435 17.5435 18.0973 18.0973 18.1216 18.1216 k = 0.0000 0.5710 0.3607 ( 876 PWs) bands (ev): 0.4122 0.4122 0.4123 0.4123 2.3121 2.3121 2.3124 2.3124 5.4881 5.4881 5.4881 5.4881 7.3888 7.3888 7.3889 7.3889 12.7461 12.7461 12.7547 12.7547 14.7144 14.7144 14.7447 14.7447 15.3566 15.3566 15.3830 15.3830 16.8253 16.8253 16.8281 16.8281 17.4836 17.4836 17.5093 17.5093 18.1708 18.1708 18.2013 18.2013 k = 0.0000 0.5710 0.3751 ( 874 PWs) bands (ev): 0.4912 0.4912 0.4914 0.4914 2.1800 2.1800 2.1803 2.1803 5.5674 5.5674 5.5675 5.5675 7.2573 7.2573 7.2574 7.2574 13.0071 13.0071 13.0174 13.0174 14.7703 14.7703 14.8033 14.8033 15.4089 15.4089 15.4356 15.4356 16.7584 16.7584 16.7615 16.7615 17.4063 17.4063 17.4315 17.4315 18.2842 18.2842 18.3131 18.3131 k = 0.0000 0.5710 0.3896 ( 874 PWs) bands (ev): 0.5734 0.5734 0.5735 0.5735 2.0510 2.0510 2.0513 2.0513 5.6499 5.6499 5.6499 5.6499 7.1288 7.1288 7.1289 7.1289 13.2638 13.2638 13.2761 13.2761 14.8275 14.8275 14.8637 14.8637 15.4595 15.4595 15.4859 15.4859 16.6766 16.6766 16.6814 16.6814 17.3043 17.3043 17.3272 17.3272 18.3367 18.3367 18.3588 18.3588 k = 0.0000 0.5710 0.4040 ( 872 PWs) bands (ev): 0.6586 0.6586 0.6588 0.6588 1.9252 1.9252 1.9255 1.9255 5.7354 5.7354 5.7354 5.7354 7.0033 7.0033 7.0034 7.0034 13.5130 13.5130 13.5282 13.5282 14.8850 14.8850 14.9247 14.9247 15.5076 15.5076 15.5323 15.5323 16.5892 16.5892 16.5968 16.5968 17.1841 17.1841 17.2053 17.2053 18.2616 18.2616 18.2784 18.2784 k = 0.0000 0.5710 0.4184 ( 872 PWs) bands (ev): 0.7470 0.7470 0.7472 0.7472 1.8025 1.8025 1.8028 1.8028 5.8239 5.8239 5.8239 5.8239 6.8809 6.8809 6.8811 6.8811 13.7504 13.7504 13.7691 13.7691 14.9448 14.9448 14.9885 14.9885 15.5500 15.5500 15.5711 15.5711 16.4994 16.4994 16.5114 16.5114 17.0522 17.0522 17.0728 17.0728 18.1311 18.1311 18.1470 18.1470 k = 0.0000 0.5710 0.4329 ( 872 PWs) bands (ev): 0.8385 0.8385 0.8387 0.8387 1.6830 1.6830 1.6832 1.6832 5.9156 5.9156 5.9156 5.9156 6.7616 6.7616 6.7618 6.7618 13.9690 13.9690 13.9923 13.9923 15.0092 15.0092 15.0576 15.0576 15.5829 15.5829 15.5973 15.5973 16.4096 16.4096 16.4285 16.4285 16.9160 16.9160 16.9371 16.9371 18.0033 18.0033 18.0201 18.0201 k = 0.0000 0.5710 0.4473 ( 872 PWs) bands (ev): 0.9331 0.9331 0.9332 0.9332 1.5665 1.5665 1.5668 1.5668 6.0102 6.0102 6.0102 6.0102 6.6455 6.6455 6.6456 6.6456 14.1588 14.1588 14.1874 14.1874 15.0834 15.0834 15.1366 15.1366 15.5989 15.5989 15.6022 15.6022 16.3232 16.3232 16.3528 16.3528 16.7875 16.7875 16.8092 16.8092 17.9010 17.9010 17.9193 17.9193 k = 0.0000 0.5710 0.4617 ( 870 PWs) bands (ev): 1.0307 1.0307 1.0309 1.0309 1.4533 1.4533 1.4535 1.4535 6.1077 6.1077 6.1077 6.1077 6.5326 6.5326 6.5328 6.5328 14.3067 14.3067 14.3403 14.3403 15.1730 15.1730 15.2299 15.2299 15.5749 15.5749 15.5870 15.5870 16.2476 16.2476 16.2922 16.2922 16.6815 16.6815 16.7033 16.7033 17.8276 17.8276 17.8473 17.8473 k = 0.0000 0.5710 0.4761 ( 866 PWs) bands (ev): 1.1314 1.1314 1.1315 1.1315 1.3433 1.3433 1.3436 1.3436 6.2075 6.2075 6.2076 6.2076 6.4236 6.4236 6.4238 6.4238 14.4002 14.4002 14.4369 14.4369 15.2788 15.2788 15.3375 15.3375 15.5102 15.5102 15.5367 15.5367 16.1951 16.1951 16.2542 16.2542 16.6131 16.6131 16.6342 16.6342 17.7842 17.7842 17.8048 17.8048 k = 0.0000 0.5710 0.4906 ( 868 PWs) bands (ev): 1.2261 1.2261 1.2262 1.2262 1.2453 1.2453 1.2458 1.2458 6.2909 6.2909 6.2916 6.2916 6.3365 6.3365 6.3374 6.3374 14.4319 14.4319 14.4697 14.4697 15.3617 15.3617 15.4354 15.4354 15.4406 15.4406 15.4585 15.4585 16.1763 16.1763 16.2416 16.2416 16.5890 16.5890 16.6096 16.6096 17.7696 17.7696 17.7905 17.7905 k = 0.0000 0.5710 0.4906 ( 868 PWs) bands (ev): 1.2261 1.2261 1.2262 1.2262 1.2453 1.2453 1.2458 1.2458 6.2909 6.2909 6.2916 6.2916 6.3365 6.3365 6.3374 6.3374 14.4319 14.4319 14.4697 14.4697 15.3617 15.3617 15.4354 15.4354 15.4406 15.4406 15.4585 15.4585 16.1763 16.1763 16.2416 16.2416 16.5890 16.5890 16.6096 16.6096 17.7696 17.7696 17.7905 17.7905 k = 0.0140 0.5710 0.4906 ( 866 PWs) bands (ev): 1.2276 1.2276 1.2277 1.2277 1.2468 1.2468 1.2473 1.2473 6.1041 6.1041 6.1048 6.1048 6.5262 6.5262 6.5272 6.5272 14.4213 14.4213 14.4578 14.4578 15.2821 15.2821 15.3410 15.3410 15.5092 15.5092 15.5487 15.5487 16.1419 16.1419 16.2002 16.2002 16.6403 16.6403 16.6570 16.6570 17.7839 17.7839 17.8055 17.8055 k = 0.0281 0.5710 0.4906 ( 864 PWs) bands (ev): 1.2320 1.2320 1.2321 1.2321 1.2512 1.2512 1.2517 1.2517 5.8993 5.8993 5.8999 5.8999 6.7398 6.7398 6.7409 6.7409 14.3891 14.3891 14.4217 14.4217 15.1755 15.1755 15.2298 15.2298 15.5947 15.5947 15.6265 15.6265 16.0757 16.0757 16.1219 16.1219 16.7536 16.7536 16.7686 16.7686 17.8278 17.8278 17.8512 17.8512 k = 0.0421 0.5710 0.4906 ( 874 PWs) bands (ev): 1.2392 1.2392 1.2393 1.2393 1.2585 1.2585 1.2590 1.2590 5.6965 5.6965 5.6971 5.6971 6.9565 6.9565 6.9577 6.9577 14.3342 14.3342 14.3600 14.3600 15.0696 15.0696 15.1163 15.1163 15.6451 15.6451 15.6607 15.6607 16.0312 16.0312 16.0609 16.0609 16.8883 16.8883 16.9065 16.9065 17.8953 17.8953 17.9215 17.9215 k = 0.0562 0.5710 0.4906 ( 874 PWs) bands (ev): 1.2494 1.2494 1.2495 1.2495 1.2687 1.2687 1.2692 1.2692 5.4971 5.4971 5.4976 5.4976 7.1762 7.1762 7.1776 7.1776 14.2578 14.2578 14.2747 14.2747 14.9696 14.9696 15.0052 15.0052 15.6407 15.6407 15.6436 15.6436 16.0388 16.0388 16.0503 16.0503 17.0366 17.0366 17.0609 17.0609 17.9887 17.9887 18.0179 18.0179 k = 0.0702 0.5710 0.4906 ( 874 PWs) bands (ev): 1.2625 1.2625 1.2626 1.2626 1.2818 1.2818 1.2823 1.2823 5.3004 5.3004 5.3008 5.3008 7.3989 7.3989 7.4005 7.4005 14.1613 14.1613 14.1681 14.1681 14.8705 14.8705 14.8924 14.8924 15.5891 15.5891 15.6005 15.6005 16.0824 16.0824 16.0849 16.0849 17.1940 17.1940 17.2249 17.2249 18.1035 18.1035 18.1355 18.1355 k = 0.0843 0.5710 0.4906 ( 876 PWs) bands (ev): 1.2785 1.2785 1.2786 1.2786 1.2979 1.2979 1.2984 1.2984 5.1066 5.1066 5.1070 5.1070 7.6243 7.6243 7.6261 7.6261 14.0443 14.0443 14.0474 14.0474 14.7670 14.7670 14.7745 14.7745 15.5339 15.5339 15.5457 15.5457 16.1375 16.1375 16.1383 16.1383 17.3588 17.3588 17.3955 17.3955 18.2345 18.2345 18.2678 18.2678 k = 0.0983 0.5710 0.4906 ( 880 PWs) bands (ev): 1.2973 1.2973 1.2974 1.2974 1.3168 1.3168 1.3173 1.3173 4.9161 4.9161 4.9163 4.9163 7.8524 7.8524 7.8545 7.8545 13.9079 13.9079 13.9200 13.9200 14.6492 14.6492 14.6550 14.6550 15.4886 15.4886 15.4976 15.4976 16.1934 16.1934 16.1951 16.1951 17.5304 17.5304 17.5715 17.5715 18.3766 18.3766 18.4086 18.4086 k = 0.1124 0.5710 0.4906 ( 876 PWs) bands (ev): 1.3191 1.3191 1.3192 1.3192 1.3387 1.3387 1.3392 1.3392 4.7286 4.7286 4.7288 4.7288 8.0837 8.0837 8.0861 8.0861 13.7638 13.7638 13.7835 13.7835 14.5168 14.5168 14.5336 14.5336 15.4573 15.4573 15.4630 15.4630 16.2475 16.2475 16.2510 16.2510 17.7075 17.7075 17.7505 17.7505 18.5216 18.5216 18.5458 18.5458 k = 0.1264 0.5710 0.4906 ( 872 PWs) bands (ev): 1.3437 1.3437 1.3438 1.3438 1.3634 1.3634 1.3639 1.3639 4.5443 4.5443 4.5444 4.5444 8.3176 8.3176 8.3204 8.3204 13.6145 13.6145 13.6405 13.6405 14.3778 14.3778 14.4031 14.4031 15.4392 15.4392 15.4421 15.4421 16.2985 16.2985 16.3038 16.3038 17.8867 17.8867 17.9279 17.9279 18.6489 18.6489 18.6494 18.6494 k = 0.1405 0.5710 0.4906 ( 874 PWs) bands (ev): 1.3712 1.3712 1.3712 1.3712 1.3911 1.3911 1.3916 1.3916 4.3629 4.3629 4.3630 4.3630 8.5538 8.5538 8.5570 8.5570 13.4617 13.4617 13.4929 13.4929 14.2335 14.2335 14.2651 14.2651 15.4319 15.4319 15.4328 15.4328 16.3463 16.3463 16.3533 16.3533 18.0590 18.0590 18.0924 18.0924 18.6746 18.6746 18.7140 18.7140 k = 0.1545 0.5710 0.4906 ( 874 PWs) bands (ev): 1.4015 1.4015 1.4015 1.4015 1.4217 1.4217 1.4221 1.4221 4.1846 4.1846 4.1847 4.1847 8.7926 8.7926 8.7964 8.7964 13.3072 13.3072 13.3428 13.3428 14.0861 14.0861 14.1223 14.1223 15.4336 15.4336 15.4341 15.4341 16.3920 16.3920 16.4003 16.4003 18.1993 18.1993 18.2148 18.2148 18.6562 18.6562 18.7296 18.7296 k = 0.1686 0.5710 0.4906 ( 874 PWs) bands (ev): 1.4346 1.4346 1.4346 1.4346 1.4551 1.4551 1.4556 1.4556 4.0095 4.0095 4.0096 4.0096 9.0339 9.0339 9.0383 9.0383 13.1521 13.1521 13.1913 13.1913 13.9366 13.9366 13.9762 13.9762 15.4425 15.4425 15.4439 15.4439 16.4358 16.4358 16.4452 16.4452 18.2460 18.2460 18.2465 18.2465 18.7018 18.7018 18.7957 18.7957 k = 0.1826 0.5710 0.4906 ( 874 PWs) bands (ev): 1.4704 1.4704 1.4704 1.4704 1.4915 1.4915 1.4919 1.4919 3.8377 3.8377 3.8377 3.8377 9.2776 9.2776 9.2828 9.2828 12.9971 12.9971 13.0395 13.0395 13.7861 13.7861 13.8281 13.8281 15.4578 15.4578 15.4598 15.4598 16.4782 16.4782 16.4885 16.4885 18.1887 18.1887 18.1891 18.1891 18.8457 18.8457 18.9408 18.9408 k = 0.1967 0.5710 0.4906 ( 872 PWs) bands (ev): 1.5089 1.5089 1.5089 1.5089 1.5307 1.5307 1.5311 1.5311 3.6692 3.6692 3.6692 3.6692 9.5236 9.5236 9.5297 9.5297 12.8433 12.8433 12.8886 12.8886 13.6355 13.6355 13.6792 13.6792 15.4784 15.4784 15.4807 15.4807 16.5194 16.5194 16.5305 16.5305 18.0881 18.0881 18.0912 18.0912 19.0345 19.0345 19.1266 19.1266 k = 0.2107 0.5710 0.4906 ( 870 PWs) bands (ev): 1.5499 1.5499 1.5499 1.5499 1.5728 1.5728 1.5732 1.5732 3.5041 3.5041 3.5041 3.5041 9.7721 9.7721 9.7795 9.7795 12.6904 12.6904 12.7385 12.7385 13.4854 13.4854 13.5302 13.5302 15.5032 15.5032 15.5057 15.5057 16.5589 16.5589 16.5707 16.5707 17.9748 17.9748 17.9805 17.9805 19.2403 19.2403 19.3297 19.3297 k = 0.2248 0.5710 0.4906 ( 870 PWs) bands (ev): 1.5933 1.5933 1.5934 1.5934 1.6178 1.6178 1.6182 1.6182 3.3425 3.3425 3.3425 3.3425 10.0217 10.0217 10.0307 10.0307 12.5392 12.5392 12.5901 12.5901 13.3362 13.3362 13.3818 13.3818 15.5314 15.5314 15.5340 15.5340 16.5964 16.5964 16.6087 16.6087 17.8598 17.8598 17.8671 17.8671 19.4542 19.4542 19.5414 19.5414 k = 0.2388 0.5710 0.4906 ( 874 PWs) bands (ev): 1.6389 1.6389 1.6389 1.6389 1.6657 1.6657 1.6660 1.6660 3.1846 3.1846 3.1847 3.1847 10.2723 10.2723 10.2835 10.2835 12.3902 12.3902 12.4442 12.4442 13.1883 13.1883 13.2343 13.2343 15.5620 15.5620 15.5646 15.5646 16.6308 16.6308 16.6434 16.6434 17.7469 17.7469 17.7553 17.7553 19.6722 19.6722 19.7574 19.7574 k = 0.2529 0.5710 0.4906 ( 870 PWs) bands (ev): 1.6863 1.6863 1.6864 1.6864 1.7165 1.7165 1.7168 1.7168 3.0311 3.0311 3.0312 3.0312 10.5237 10.5237 10.5382 10.5382 12.2444 12.2444 12.3023 12.3023 13.0431 13.0431 13.0892 13.0892 15.5948 15.5948 15.5974 15.5974 16.6613 16.6613 16.6739 16.6739 17.6442 17.6442 17.6531 17.6531 19.8926 19.8926 19.9756 19.9756 k = 0.2669 0.5710 0.4906 ( 866 PWs) bands (ev): 1.7348 1.7348 1.7348 1.7348 1.7702 1.7702 1.7705 1.7705 2.8824 2.8824 2.8825 2.8825 10.7732 10.7732 10.7927 10.7927 12.1025 12.1025 12.1658 12.1658 12.8990 12.8990 12.9451 12.9451 15.6284 15.6284 15.6308 15.6308 16.6851 16.6851 16.6973 16.6973 17.5541 17.5541 17.5630 17.5630 20.1134 20.1134 20.1938 20.1938 k = 0.2810 0.5710 0.4906 ( 866 PWs) bands (ev): 1.7832 1.7832 1.7832 1.7832 1.8269 1.8269 1.8271 1.8271 2.7398 2.7398 2.7399 2.7399 11.0161 11.0161 11.0441 11.0441 11.9675 11.9675 12.0393 12.0393 12.7574 12.7574 12.8032 12.8032 15.6614 15.6614 15.6636 15.6636 16.6993 16.6993 16.7104 16.7104 17.4801 17.4801 17.4883 17.4883 20.3326 20.3326 20.4097 20.4097 k = 0.2950 0.5710 0.4906 ( 866 PWs) bands (ev): 1.8292 1.8292 1.8292 1.8292 1.8865 1.8865 1.8867 1.8867 2.6055 2.6055 2.6056 2.6056 11.2389 11.2389 11.2820 11.2820 11.8493 11.8493 11.9361 11.9361 12.6187 12.6187 12.6638 12.6638 15.6927 15.6927 15.6945 15.6945 16.7017 16.7017 16.7110 16.7110 17.4269 17.4269 17.4337 17.4337 20.5493 20.5493 20.6220 20.6220 k = 0.3091 0.5710 0.4906 ( 868 PWs) bands (ev): 1.8681 1.8681 1.8681 1.8681 1.9491 1.9491 1.9493 1.9493 2.4840 2.4840 2.4841 2.4841 11.3961 11.3961 11.4528 11.4528 11.8012 11.8012 11.9007 11.9007 12.4843 12.4843 12.5281 12.5281 15.7199 15.7199 15.7213 15.7213 16.6911 16.6911 16.6976 16.6976 17.3987 17.3987 17.4034 17.4034 20.7559 20.7559 20.8222 20.8222 k = 0.3231 0.5710 0.4906 ( 868 PWs) bands (ev): 1.8900 1.8900 1.8901 1.8901 2.0148 2.0148 2.0148 2.0148 2.3855 2.3855 2.3855 2.3855 11.4152 11.4152 11.4411 11.4411 11.9346 11.9346 11.9992 11.9992 12.3606 12.3606 12.3998 12.3998 15.7409 15.7409 15.7417 15.7417 16.6710 16.6710 16.6743 16.6743 17.3942 17.3942 17.3965 17.3965 20.9428 20.9428 20.9949 20.9949 k = 0.3371 0.5710 0.4906 ( 872 PWs) bands (ev): 1.8784 1.8784 1.8784 1.8784 2.0834 2.0834 2.0834 2.0834 2.3263 2.3263 2.3263 2.3263 11.3373 11.3373 11.3373 11.3373 12.1225 12.1225 12.1225 12.1225 12.3151 12.3151 12.3151 12.3151 15.7522 15.7522 15.7522 15.7522 16.6474 16.6474 16.6474 16.6474 17.4094 17.4094 17.4094 17.4094 21.0458 21.0458 21.0458 21.0458 k = 0.3371 0.5710 0.4906 ( 872 PWs) bands (ev): 1.8784 1.8784 1.8784 1.8784 2.0834 2.0834 2.0834 2.0834 2.3263 2.3263 2.3263 2.3263 11.3373 11.3373 11.3373 11.3373 12.1225 12.1225 12.1225 12.1225 12.3151 12.3151 12.3151 12.3151 15.7522 15.7522 15.7522 15.7522 16.6474 16.6474 16.6474 16.6474 17.4094 17.4094 17.4094 17.4094 21.0458 21.0458 21.0458 21.0458 k = 0.3298 0.5586 0.4906 ( 868 PWs) bands (ev): 1.9318 1.9318 1.9318 1.9318 1.9598 1.9598 1.9598 1.9598 2.3966 2.3966 2.3966 2.3966 11.5303 11.5303 11.5303 11.5303 11.9923 11.9923 11.9923 11.9923 12.2492 12.2492 12.2492 12.2492 15.7384 15.7384 15.7384 15.7384 16.6962 16.6962 16.6962 16.6962 17.3697 17.3697 17.3697 17.3697 20.9379 20.9379 20.9379 20.9379 k = 0.3225 0.5462 0.4906 ( 868 PWs) bands (ev): 1.8031 1.8031 1.8031 1.8031 2.0245 2.0245 2.0245 2.0245 2.4698 2.4698 2.4698 2.4698 11.6309 11.6309 11.6309 11.6309 11.8694 11.8694 11.8694 11.8694 12.2736 12.2736 12.2736 12.2736 15.7175 15.7175 15.7175 15.7175 16.7440 16.7440 16.7440 16.7440 17.3428 17.3428 17.3428 17.3428 20.6590 20.6590 20.6590 20.6590 k = 0.3152 0.5338 0.4906 ( 872 PWs) bands (ev): 1.6688 1.6688 1.6688 1.6688 2.1010 2.1010 2.1010 2.1010 2.5461 2.5461 2.5461 2.5461 11.6097 11.6097 11.6097 11.6097 11.7548 11.7548 11.7548 11.7548 12.4158 12.4158 12.4158 12.4158 15.6899 15.6899 15.6899 15.6899 16.7896 16.7896 16.7896 16.7896 17.3280 17.3280 17.3280 17.3280 20.3648 20.3648 20.3648 20.3648 k = 0.3078 0.5214 0.4906 ( 872 PWs) bands (ev): 1.5374 1.5374 1.5374 1.5374 2.1808 2.1808 2.1808 2.1808 2.6255 2.6255 2.6255 2.6255 11.5206 11.5206 11.5206 11.5206 11.6444 11.6444 11.6444 11.6444 12.6259 12.6259 12.6259 12.6259 15.6579 15.6579 15.6579 15.6579 16.8325 16.8325 16.8325 16.8325 17.3268 17.3268 17.3268 17.3268 20.0696 20.0696 20.0696 20.0696 k = 0.3005 0.5090 0.4906 ( 872 PWs) bands (ev): 1.4091 1.4091 1.4091 1.4091 2.2639 2.2639 2.2639 2.2639 2.7080 2.7080 2.7080 2.7080 11.4094 11.4094 11.4094 11.4094 11.5338 11.5338 11.5338 11.5338 12.8606 12.8606 12.8606 12.8606 15.6232 15.6232 15.6232 15.6232 16.8706 16.8706 16.8706 16.8706 17.3367 17.3367 17.3367 17.3367 19.7738 19.7738 19.7738 19.7738 k = 0.2932 0.4966 0.4906 ( 872 PWs) bands (ev): 1.2838 1.2838 1.2838 1.2838 2.3500 2.3500 2.3500 2.3500 2.7935 2.7935 2.7935 2.7935 11.2923 11.2923 11.2923 11.2923 11.4230 11.4230 11.4230 11.4230 13.1016 13.1016 13.1016 13.1016 15.5889 15.5889 15.5889 15.5889 16.9017 16.9017 16.9017 16.9017 17.3559 17.3559 17.3559 17.3559 19.4804 19.4804 19.4804 19.4804 k = 0.2858 0.4841 0.4906 ( 872 PWs) bands (ev): 1.1616 1.1616 1.1616 1.1616 2.4394 2.4394 2.4394 2.4394 2.8822 2.8822 2.8822 2.8822 11.1744 11.1744 11.1744 11.1744 11.3128 11.3128 11.3128 11.3128 13.3396 13.3396 13.3396 13.3396 15.5588 15.5588 15.5588 15.5588 16.9230 16.9230 16.9230 16.9230 17.3816 17.3816 17.3816 17.3816 19.1926 19.1926 19.1926 19.1926 k = 0.2785 0.4717 0.4906 ( 872 PWs) bands (ev): 1.0425 1.0425 1.0425 1.0425 2.5318 2.5318 2.5318 2.5318 2.9739 2.9739 2.9739 2.9739 11.0575 11.0575 11.0575 11.0575 11.2041 11.2041 11.2041 11.2041 13.5673 13.5673 13.5673 13.5673 15.5381 15.5381 15.5381 15.5381 16.9306 16.9306 16.9306 16.9306 17.4099 17.4099 17.4099 17.4099 18.9149 18.9149 18.9149 18.9149 k = 0.2712 0.4593 0.4906 ( 868 PWs) bands (ev): 0.9265 0.9265 0.9265 0.9265 2.6275 2.6275 2.6275 2.6275 3.0688 3.0688 3.0688 3.0688 10.9424 10.9424 10.9424 10.9424 11.0979 11.0979 11.0979 11.0979 13.7767 13.7767 13.7767 13.7767 15.5337 15.5337 15.5337 15.5337 16.9219 16.9219 16.9219 16.9219 17.4351 17.4351 17.4351 17.4351 18.6546 18.6546 18.6546 18.6546 k = 0.2639 0.4469 0.4906 ( 864 PWs) bands (ev): 0.8136 0.8136 0.8136 0.8136 2.7263 2.7263 2.7263 2.7263 3.1669 3.1669 3.1669 3.1669 10.8298 10.8298 10.8298 10.8298 10.9934 10.9934 10.9934 10.9934 13.9582 13.9582 13.9582 13.9582 15.5525 15.5525 15.5525 15.5525 16.8876 16.8876 16.8876 16.8876 17.4432 17.4432 17.4432 17.4432 18.4256 18.4256 18.4256 18.4256 k = 0.2565 0.4345 0.4906 ( 868 PWs) bands (ev): 0.7039 0.7039 0.7039 0.7039 2.8280 2.8280 2.8280 2.8280 3.2679 3.2679 3.2679 3.2679 10.7189 10.7189 10.7189 10.7189 10.8910 10.8910 10.8910 10.8910 14.1019 14.1019 14.1019 14.1019 15.6012 15.6012 15.6012 15.6012 16.8244 16.8244 16.8244 16.8244 17.4152 17.4152 17.4152 17.4152 18.2502 18.2502 18.2502 18.2502 k = 0.2492 0.4221 0.4906 ( 872 PWs) bands (ev): 0.5972 0.5972 0.5972 0.5972 2.9329 2.9329 2.9329 2.9329 3.3719 3.3719 3.3719 3.3719 10.6110 10.6110 10.6110 10.6110 10.7916 10.7916 10.7916 10.7916 14.2014 14.2014 14.2014 14.2014 15.6794 15.6794 15.6794 15.6794 16.7284 16.7284 16.7284 16.7284 17.3330 17.3330 17.3330 17.3330 18.1537 18.1537 18.1537 18.1537 k = 0.2419 0.4097 0.4906 ( 872 PWs) bands (ev): 0.4937 0.4937 0.4937 0.4937 3.0410 3.0410 3.0410 3.0410 3.4791 3.4791 3.4791 3.4791 10.5061 10.5061 10.5061 10.5061 10.6949 10.6949 10.6949 10.6949 14.2578 14.2578 14.2578 14.2578 15.7725 15.7725 15.7725 15.7725 16.6000 16.6000 16.6000 16.6000 17.2129 17.2129 17.2129 17.2129 18.1355 18.1355 18.1355 18.1355 k = 0.2345 0.3972 0.4906 ( 872 PWs) bands (ev): 0.3932 0.3932 0.3932 0.3932 3.1521 3.1521 3.1521 3.1521 3.5893 3.5893 3.5893 3.5893 10.4041 10.4041 10.4041 10.4041 10.6009 10.6009 10.6009 10.6009 14.2778 14.2778 14.2778 14.2778 15.8459 15.8459 15.8459 15.8459 16.4408 16.4408 16.4408 16.4408 17.1070 17.1070 17.1070 17.1070 18.1699 18.1699 18.1699 18.1699 k = 0.2272 0.3848 0.4906 ( 876 PWs) bands (ev): 0.2959 0.2959 0.2959 0.2959 3.2663 3.2663 3.2663 3.2663 3.7026 3.7026 3.7026 3.7026 10.3048 10.3048 10.3048 10.3048 10.5094 10.5094 10.5094 10.5094 14.2705 14.2705 14.2705 14.2705 15.8497 15.8497 15.8497 15.8497 16.2536 16.2536 16.2536 16.2536 17.0771 17.0771 17.0771 17.0771 18.2355 18.2355 18.2355 18.2355 k = 0.2199 0.3724 0.4906 ( 876 PWs) bands (ev): 0.2016 0.2016 0.2016 0.2016 3.3837 3.3837 3.3837 3.3837 3.8190 3.8190 3.8190 3.8190 10.2085 10.2085 10.2085 10.2085 10.4210 10.4210 10.4210 10.4210 14.2450 14.2450 14.2450 14.2450 15.7551 15.7551 15.7551 15.7551 16.0466 16.0466 16.0466 16.0466 17.1554 17.1554 17.1554 17.1554 18.3208 18.3208 18.3208 18.3208 k = 0.2125 0.3600 0.4906 ( 876 PWs) bands (ev): 0.1105 0.1105 0.1105 0.1105 3.5041 3.5041 3.5041 3.5041 3.9384 3.9384 3.9384 3.9384 10.1153 10.1153 10.1153 10.1153 10.3355 10.3355 10.3355 10.3355 14.2069 14.2069 14.2069 14.2069 15.5816 15.5816 15.5816 15.5816 15.8234 15.8234 15.8234 15.8234 17.3214 17.3214 17.3214 17.3214 18.4208 18.4208 18.4208 18.4208 k = 0.2052 0.3476 0.4906 ( 876 PWs) bands (ev): 0.0225 0.0225 0.0225 0.0225 3.6277 3.6277 3.6277 3.6277 4.0609 4.0609 4.0609 4.0609 10.0251 10.0251 10.0251 10.0251 10.2528 10.2528 10.2528 10.2528 14.1607 14.1607 14.1607 14.1607 15.3626 15.3626 15.3626 15.3626 15.5881 15.5881 15.5881 15.5881 17.5393 17.5393 17.5393 17.5393 18.5335 18.5335 18.5335 18.5335 k = 0.1979 0.3352 0.4906 ( 876 PWs) bands (ev): -0.0624 -0.0624 -0.0624 -0.0624 3.7545 3.7545 3.7545 3.7545 4.1866 4.1866 4.1866 4.1866 9.9374 9.9374 9.9374 9.9374 10.1729 10.1729 10.1729 10.1729 14.1098 14.1098 14.1098 14.1098 15.1204 15.1204 15.1204 15.1204 15.3445 15.3445 15.3445 15.3445 17.7856 17.7856 17.7856 17.7856 18.6611 18.6611 18.6611 18.6611 k = 0.1906 0.3228 0.4906 ( 876 PWs) bands (ev): -0.1443 -0.1443 -0.1443 -0.1443 3.8842 3.8842 3.8842 3.8842 4.3152 4.3152 4.3152 4.3152 9.8532 9.8532 9.8532 9.8532 10.0960 10.0960 10.0960 10.0960 14.0539 14.0539 14.0539 14.0539 14.8664 14.8664 14.8664 14.8664 15.0947 15.0947 15.0947 15.0947 18.0403 18.0403 18.0403 18.0403 18.8029 18.8029 18.8029 18.8029 k = 0.1832 0.3103 0.4906 ( 868 PWs) bands (ev): -0.2230 -0.2230 -0.2230 -0.2230 4.0173 4.0173 4.0173 4.0173 4.4469 4.4469 4.4469 4.4469 9.7727 9.7727 9.7727 9.7727 10.0219 10.0219 10.0219 10.0219 13.9956 13.9956 13.9956 13.9956 14.6079 14.6079 14.6079 14.6079 14.8411 14.8411 14.8411 14.8411 18.2947 18.2947 18.2947 18.2947 18.9668 18.9668 18.9668 18.9668 k = 0.1759 0.2979 0.4906 ( 870 PWs) bands (ev): -0.2987 -0.2987 -0.2987 -0.2987 4.1532 4.1532 4.1532 4.1532 4.5816 4.5816 4.5816 4.5816 9.6946 9.6946 9.6946 9.6946 9.9507 9.9507 9.9507 9.9507 13.9304 13.9304 13.9304 13.9304 14.3509 14.3509 14.3509 14.3509 14.5847 14.5847 14.5847 14.5847 18.5331 18.5331 18.5331 18.5331 19.1575 19.1575 19.1575 19.1575 k = 0.1686 0.2855 0.4906 ( 870 PWs) bands (ev): -0.3712 -0.3712 -0.3712 -0.3712 4.2922 4.2922 4.2922 4.2922 4.7194 4.7194 4.7194 4.7194 9.6197 9.6197 9.6197 9.6197 9.8824 9.8824 9.8824 9.8824 13.8484 13.8484 13.8484 13.8484 14.1098 14.1098 14.1098 14.1098 14.3270 14.3270 14.3270 14.3270 18.7488 18.7488 18.7488 18.7488 19.3826 19.3826 19.3826 19.3826 k = 0.1612 0.2731 0.4906 ( 866 PWs) bands (ev): -0.4406 -0.4406 -0.4406 -0.4406 4.4344 4.4344 4.4344 4.4344 4.8601 4.8601 4.8601 4.8601 9.5479 9.5479 9.5479 9.5479 9.8171 9.8171 9.8171 9.8171 13.7051 13.7051 13.7051 13.7051 13.9307 13.9307 13.9307 13.9307 14.0692 14.0692 14.0692 14.0692 18.9442 18.9442 18.9442 18.9442 19.6396 19.6396 19.6396 19.6396 k = 0.1539 0.2607 0.4906 ( 866 PWs) bands (ev): -0.5069 -0.5069 -0.5069 -0.5069 4.5797 4.5797 4.5797 4.5797 5.0042 5.0042 5.0042 5.0042 9.4789 9.4789 9.4789 9.4789 9.7546 9.7546 9.7546 9.7546 13.4793 13.4793 13.4793 13.4793 13.8042 13.8042 13.8042 13.8042 13.8405 13.8405 13.8405 13.8405 19.1176 19.1176 19.1176 19.1176 19.7910 19.7910 19.7910 19.7910 k = 0.1466 0.2483 0.4906 ( 866 PWs) bands (ev): -0.5701 -0.5701 -0.5701 -0.5701 4.7279 4.7279 4.7279 4.7279 5.1509 5.1509 5.1509 5.1509 9.4134 9.4134 9.4134 9.4134 9.6950 9.6950 9.6950 9.6950 13.2267 13.2267 13.2267 13.2267 13.5509 13.5509 13.5509 13.5509 13.7710 13.7710 13.7710 13.7710 19.2809 19.2809 19.2809 19.2809 19.9149 19.9149 19.9149 19.9149 k = 0.1393 0.2359 0.4906 ( 866 PWs) bands (ev): -0.6303 -0.6303 -0.6303 -0.6303 4.8792 4.8792 4.8792 4.8792 5.3006 5.3006 5.3006 5.3006 9.3510 9.3510 9.3510 9.3510 9.6383 9.6383 9.6383 9.6383 12.9683 12.9683 12.9683 12.9683 13.2947 13.2947 13.2947 13.2947 13.7147 13.7147 13.7147 13.7147 19.4385 19.4385 19.4385 19.4385 20.0426 20.0426 20.0426 20.0426 k = 0.1319 0.2234 0.4906 ( 870 PWs) bands (ev): -0.6873 -0.6873 -0.6873 -0.6873 5.0334 5.0334 5.0334 5.0334 5.4532 5.4532 5.4532 5.4532 9.2916 9.2916 9.2916 9.2916 9.5844 9.5844 9.5844 9.5844 12.7091 12.7091 12.7091 12.7091 13.0393 13.0393 13.0393 13.0393 13.6628 13.6628 13.6628 13.6628 19.5929 19.5929 19.5929 19.5929 20.1737 20.1737 20.1737 20.1737 k = 0.1246 0.2110 0.4906 ( 868 PWs) bands (ev): -0.7413 -0.7413 -0.7413 -0.7413 5.1908 5.1908 5.1908 5.1908 5.6087 5.6087 5.6087 5.6087 9.2355 9.2355 9.2355 9.2355 9.5340 9.5340 9.5340 9.5340 12.4509 12.4509 12.4509 12.4509 12.7860 12.7860 12.7860 12.7860 13.6149 13.6149 13.6149 13.6149 19.7472 19.7472 19.7472 19.7472 20.3083 20.3083 20.3083 20.3083 k = 0.1173 0.1986 0.4906 ( 870 PWs) bands (ev): -0.7922 -0.7922 -0.7922 -0.7922 5.3510 5.3510 5.3510 5.3510 5.7671 5.7671 5.7671 5.7671 9.1826 9.1826 9.1826 9.1826 9.4860 9.4860 9.4860 9.4860 12.1945 12.1945 12.1945 12.1945 12.5347 12.5347 12.5347 12.5347 13.5697 13.5697 13.5697 13.5697 19.9014 19.9014 19.9014 19.9014 20.4458 20.4458 20.4458 20.4458 k = 0.1099 0.1862 0.4906 ( 866 PWs) bands (ev): -0.8399 -0.8399 -0.8399 -0.8399 5.5143 5.5143 5.5143 5.5143 5.9285 5.9285 5.9285 5.9285 9.1329 9.1329 9.1329 9.1329 9.4409 9.4409 9.4409 9.4409 11.9403 11.9403 11.9403 11.9403 12.2858 12.2858 12.2858 12.2858 13.5274 13.5274 13.5274 13.5274 20.0570 20.0570 20.0570 20.0570 20.5859 20.5859 20.5859 20.5859 k = 0.1026 0.1738 0.4906 ( 870 PWs) bands (ev): -0.8846 -0.8846 -0.8846 -0.8846 5.6804 5.6804 5.6804 5.6804 6.0925 6.0925 6.0925 6.0925 9.0863 9.0863 9.0863 9.0863 9.3987 9.3987 9.3987 9.3987 11.6881 11.6881 11.6881 11.6881 12.0390 12.0390 12.0390 12.0390 13.4877 13.4877 13.4877 13.4877 20.2129 20.2129 20.2129 20.2129 20.7271 20.7271 20.7271 20.7271 k = 0.0953 0.1614 0.4906 ( 870 PWs) bands (ev): -0.9263 -0.9263 -0.9263 -0.9263 5.8491 5.8491 5.8491 5.8491 6.2592 6.2592 6.2592 6.2592 9.0430 9.0430 9.0430 9.0430 9.3594 9.3594 9.3594 9.3594 11.4391 11.4391 11.4391 11.4391 11.7953 11.7953 11.7953 11.7953 13.4506 13.4506 13.4506 13.4506 20.3708 20.3708 20.3708 20.3708 20.8725 20.8725 20.8725 20.8725 k = 0.0880 0.1490 0.4906 ( 870 PWs) bands (ev): -0.9648 -0.9648 -0.9648 -0.9648 6.0207 6.0207 6.0207 6.0207 6.4286 6.4286 6.4286 6.4286 9.0028 9.0028 9.0028 9.0028 9.3230 9.3230 9.3230 9.3230 11.1930 11.1930 11.1930 11.1930 11.5540 11.5540 11.5540 11.5540 13.4162 13.4162 13.4162 13.4162 20.5293 20.5293 20.5293 20.5293 21.0181 21.0181 21.0181 21.0181 k = 0.0806 0.1366 0.4906 ( 874 PWs) bands (ev): -1.0003 -1.0003 -1.0003 -1.0003 6.1953 6.1953 6.1953 6.1953 6.6002 6.6002 6.6002 6.6002 8.9659 8.9659 8.9659 8.9659 9.2893 9.2893 9.2893 9.2893 10.9494 10.9494 10.9494 10.9494 11.3158 11.3158 11.3158 11.3158 13.3844 13.3844 13.3844 13.3844 20.6878 20.6878 20.6878 20.6878 21.1639 21.1639 21.1639 21.1639 k = 0.0733 0.1241 0.4906 ( 878 PWs) bands (ev): -1.0328 -1.0328 -1.0328 -1.0328 6.3721 6.3721 6.3721 6.3721 6.7743 6.7743 6.7743 6.7743 8.9322 8.9322 8.9322 8.9322 9.2586 9.2586 9.2586 9.2586 10.7097 10.7097 10.7097 10.7097 11.0807 11.0807 11.0807 11.0807 13.3553 13.3553 13.3553 13.3553 20.8479 20.8479 20.8479 20.8479 21.3100 21.3100 21.3100 21.3100 k = 0.0660 0.1117 0.4906 ( 878 PWs) bands (ev): -1.0621 -1.0621 -1.0621 -1.0621 6.5513 6.5513 6.5513 6.5513 6.9505 6.9505 6.9505 6.9505 8.9017 8.9017 8.9017 8.9017 9.2308 9.2308 9.2308 9.2308 10.4737 10.4737 10.4737 10.4737 10.8493 10.8493 10.8493 10.8493 13.3290 13.3290 13.3290 13.3290 21.0084 21.0084 21.0084 21.0084 21.4564 21.4564 21.4564 21.4564 k = 0.0586 0.0993 0.4906 ( 878 PWs) bands (ev): -1.0882 -1.0882 -1.0882 -1.0882 6.7327 6.7327 6.7327 6.7327 7.1283 7.1283 7.1283 7.1283 8.8747 8.8747 8.8747 8.8747 9.2050 9.2050 9.2050 9.2050 10.2419 10.2419 10.2419 10.2419 10.6220 10.6220 10.6220 10.6220 13.3050 13.3050 13.3050 13.3050 21.1711 21.1711 21.1711 21.1711 21.6023 21.6023 21.6023 21.6023 k = 0.0513 0.0869 0.4906 ( 874 PWs) bands (ev): -1.1113 -1.1113 -1.1113 -1.1113 6.9155 6.9155 6.9155 6.9155 7.3073 7.3073 7.3073 7.3073 8.8509 8.8509 8.8509 8.8509 9.1829 9.1829 9.1829 9.1829 10.0145 10.0145 10.0145 10.0145 10.3991 10.3991 10.3991 10.3991 13.2841 13.2841 13.2841 13.2841 21.3302 21.3302 21.3302 21.3302 21.7459 21.7459 21.7459 21.7459 k = 0.0440 0.0745 0.4906 ( 874 PWs) bands (ev): -1.1313 -1.1313 -1.1313 -1.1313 7.0993 7.0993 7.0993 7.0993 7.4865 7.4865 7.4865 7.4865 8.8302 8.8302 8.8302 8.8302 9.1631 9.1631 9.1631 9.1631 9.7924 9.7924 9.7924 9.7924 10.1816 10.1816 10.1816 10.1816 13.2660 13.2660 13.2660 13.2660 21.4862 21.4862 21.4862 21.4862 21.8836 21.8836 21.8836 21.8836 k = 0.0366 0.0621 0.4906 ( 880 PWs) bands (ev): -1.1483 -1.1483 -1.1483 -1.1483 7.2825 7.2825 7.2825 7.2825 7.6646 7.6646 7.6646 7.6646 8.8129 8.8129 8.8129 8.8129 9.1445 9.1445 9.1445 9.1445 9.5769 9.5769 9.5769 9.5769 9.9708 9.9708 9.9708 9.9708 13.2499 13.2499 13.2499 13.2499 21.6366 21.6366 21.6366 21.6366 22.0128 22.0128 22.0128 22.0128 k = 0.0293 0.0497 0.4906 ( 876 PWs) bands (ev): -1.1621 -1.1621 -1.1621 -1.1621 7.4642 7.4642 7.4642 7.4642 7.8395 7.8395 7.8395 7.8395 8.7992 8.7992 8.7992 8.7992 9.1265 9.1265 9.1265 9.1265 9.3736 9.3736 9.3736 9.3736 9.7693 9.7693 9.7693 9.7693 13.2373 13.2373 13.2373 13.2373 21.7803 21.7803 21.7803 21.7803 22.1339 22.1339 22.1339 22.1339 k = 0.0220 0.0372 0.4906 ( 876 PWs) bands (ev): -1.1729 -1.1729 -1.1729 -1.1729 7.6387 7.6387 7.6387 7.6387 8.0052 8.0052 8.0052 8.0052 8.7891 8.7891 8.7891 8.7891 9.0922 9.0922 9.0922 9.0922 9.2022 9.2022 9.2022 9.2022 9.5817 9.5817 9.5817 9.5817 13.2275 13.2275 13.2275 13.2275 21.9094 21.9094 21.9094 21.9094 22.2391 22.2391 22.2391 22.2391 k = 0.0147 0.0248 0.4906 ( 864 PWs) bands (ev): -1.1805 -1.1805 -1.1805 -1.1805 7.7979 7.7979 7.7979 7.7979 8.1529 8.1529 8.1529 8.1529 8.7827 8.7827 8.7827 8.7827 8.9758 8.9758 8.9758 8.9758 9.1384 9.1384 9.1384 9.1384 9.4180 9.4180 9.4180 9.4180 13.2205 13.2205 13.2205 13.2205 22.0168 22.0168 22.0168 22.0168 22.3267 22.3267 22.3267 22.3267 k = 0.0073 0.0124 0.4906 ( 868 PWs) bands (ev): -1.1851 -1.1851 -1.1851 -1.1851 7.9209 7.9209 7.9209 7.9209 8.2624 8.2624 8.2624 8.2624 8.7770 8.7770 8.7770 8.7770 8.8557 8.8557 8.8557 8.8557 9.1243 9.1243 9.1243 9.1243 9.2970 9.2970 9.2970 9.2970 13.2160 13.2160 13.2160 13.2160 22.0894 22.0894 22.0894 22.0894 22.3798 22.3798 22.3798 22.3798 k = 0.0000 0.0000 0.4906 ( 868 PWs) bands (ev): -1.1867 -1.1867 -1.1867 -1.1867 7.9705 7.9705 7.9705 7.9705 8.3047 8.3047 8.3047 8.3047 8.7673 8.7673 8.7673 8.7673 8.8149 8.8149 8.8149 8.8149 9.1204 9.1204 9.1204 9.1204 9.2505 9.2505 9.2505 9.2505 13.2146 13.2146 13.2146 13.2146 22.1158 22.1158 22.1158 22.1158 22.3992 22.3992 22.3992 22.3992 k = 0.0000 0.0000 0.4906 ( 868 PWs) bands (ev): -1.1867 -1.1867 -1.1867 -1.1867 7.9705 7.9705 7.9705 7.9705 8.3047 8.3047 8.3047 8.3047 8.7673 8.7673 8.7673 8.7673 8.8149 8.8149 8.8149 8.8149 9.1204 9.1204 9.1204 9.1204 9.2505 9.2505 9.2505 9.2505 13.2146 13.2146 13.2146 13.2146 22.1158 22.1158 22.1158 22.1158 22.3992 22.3992 22.3992 22.3992 k = 0.0000 0.0000 0.4761 ( 868 PWs) bands (ev): -1.2902 -1.2902 -1.0800 -1.0800 7.8766 7.8766 8.0587 8.0587 8.2612 8.2612 8.3319 8.3319 8.6755 8.6755 8.7161 8.7161 8.8891 8.8891 8.8982 8.8982 9.0251 9.0251 9.1998 9.1998 9.2383 9.2383 9.3040 9.3040 12.9047 12.9047 13.5265 13.5265 22.0257 22.0257 22.0893 22.0893 22.2184 22.2184 22.4727 22.4727 k = 0.0000 0.0000 0.4617 ( 872 PWs) bands (ev): -1.3909 -1.3909 -0.9701 -0.9701 7.7811 7.7811 8.1316 8.1316 8.2082 8.2082 8.3376 8.3376 8.5758 8.5758 8.6553 8.6553 8.9325 8.9325 8.9866 8.9866 9.0093 9.0093 9.2039 9.2039 9.3304 9.3304 9.3751 9.3751 12.5969 12.5969 13.8401 13.8401 21.8516 21.8516 21.9517 21.9517 21.9902 21.9902 22.3007 22.3008 k = 0.0000 0.0000 0.4473 ( 876 PWs) bands (ev): -1.4882 -1.4882 -0.8572 -0.8572 7.6856 7.6856 8.1347 8.1347 8.1896 8.1896 8.3193 8.3193 8.4817 8.4817 8.6231 8.6231 8.8479 8.8479 9.0886 9.0886 9.1251 9.1251 9.2245 9.2245 9.4359 9.4359 9.4594 9.4594 12.2902 12.2902 14.1550 14.1550 21.6287 21.6287 21.7251 21.7251 21.7609 21.7609 22.0251 22.0251 k = 0.0000 0.0000 0.4329 ( 880 PWs) bands (ev): -1.5824 -1.5824 -0.7411 -0.7411 7.5920 7.5920 8.0714 8.0714 8.1897 8.1897 8.2768 8.2768 8.3958 8.3958 8.6234 8.6234 8.7816 8.7816 9.1958 9.1958 9.2445 9.2445 9.2695 9.2695 9.5440 9.5440 9.5548 9.5548 11.9856 11.9856 14.4707 14.4707 21.3821 21.3821 21.4669 21.4669 21.5209 21.5209 21.7460 21.7460 k = 0.0000 0.0000 0.4184 ( 880 PWs) bands (ev): -1.6735 -1.6735 -0.6219 -0.6219 7.5005 7.5005 8.0029 8.0029 8.1546 8.1546 8.2132 8.2132 8.3201 8.3201 8.6067 8.6067 8.7804 8.7804 9.3072 9.3072 9.3337 9.3337 9.3680 9.3680 9.6503 9.6503 9.6630 9.6630 11.6852 11.6852 14.7875 14.7875 21.1255 21.1255 21.2031 21.2031 21.2661 21.2661 21.4694 21.4694 k = 0.0000 0.0000 0.4040 ( 880 PWs) bands (ev): -1.7615 -1.7615 -0.4995 -0.4995 7.4114 7.4114 7.9333 7.9333 8.0989 8.0989 8.1366 8.1366 8.2502 8.2502 8.5452 8.5452 8.8550 8.8550 9.4140 9.4140 9.4224 9.4224 9.4939 9.4939 9.7584 9.7584 9.7786 9.7786 11.3875 11.3875 15.1041 15.1041 20.8629 20.8629 20.9371 20.9371 21.0038 21.0038 21.1937 21.1937 k = 0.0000 0.0000 0.3896 ( 876 PWs) bands (ev): -1.8463 -1.8463 -0.3740 -0.3740 7.3248 7.3248 7.8633 7.8633 8.0346 8.0346 8.0554 8.0554 8.1819 8.1819 8.4728 8.4728 8.9599 8.9599 9.5060 9.5060 9.5420 9.5420 9.6227 9.6227 9.8706 9.8706 9.8986 9.8986 11.0928 11.0928 15.4202 15.4202 20.5985 20.5985 20.6722 20.6722 20.7410 20.7410 20.9193 20.9193 k = 0.0000 0.0000 0.3751 ( 872 PWs) bands (ev): -1.9281 -1.9281 -0.2452 -0.2452 7.2411 7.2411 7.7948 7.7948 7.9656 7.9656 7.9748 7.9748 8.1140 8.1140 8.3983 8.3983 9.0784 9.0784 9.6068 9.6068 9.6641 9.6641 9.7552 9.7552 9.9876 9.9876 10.0217 10.0217 10.8013 10.8013 15.7335 15.7335 20.3323 20.3323 20.4069 20.4069 20.4794 20.4794 20.6463 20.6463 k = 0.0000 0.0000 0.3607 ( 872 PWs) bands (ev): -2.0067 -2.0067 -0.1134 -0.1134 7.1602 7.1602 7.7277 7.7277 7.8906 7.8906 7.9010 7.9010 8.0463 8.0463 8.3253 8.3253 9.2050 9.2050 9.7148 9.7148 9.7895 9.7895 9.8880 9.8880 10.1082 10.1082 10.1470 10.1470 10.5145 10.5145 16.0419 16.0419 20.0663 20.0663 20.1421 20.1421 20.2247 20.2247 20.3748 20.3748 k = 0.0000 0.0000 0.3463 ( 872 PWs) bands (ev): -2.0822 -2.0822 0.0217 0.0217 7.0821 7.0821 7.6621 7.6621 7.8132 7.8132 7.8327 7.8327 7.9795 7.9795 8.2545 8.2545 9.3375 9.3375 9.8287 9.8287 9.9176 9.9176 10.0150 10.0150 10.2187 10.2187 10.2393 10.2393 10.2889 10.2889 16.3422 16.3422 19.8014 19.8014 19.8773 19.8773 19.9823 19.9823 20.0973 20.0973 k = 0.0000 0.0000 0.3319 ( 872 PWs) bands (ev): -2.1546 -2.1546 0.1598 0.1598 7.0069 7.0069 7.5977 7.5977 7.7377 7.7377 7.7657 7.7657 7.9136 7.9136 8.1862 8.1862 9.4745 9.4745 9.9216 9.9216 9.9484 9.9484 10.0502 10.0502 10.1830 10.1830 10.3617 10.3617 10.4116 10.4116 16.6285 16.6285 19.5374 19.5374 19.6126 19.6126 19.7578 19.7578 19.8286 19.8286 k = 0.0000 0.0000 0.3174 ( 876 PWs) bands (ev): -2.2239 -2.2239 0.3010 0.3010 6.9349 6.9349 7.5364 7.5364 7.6650 7.6650 7.7018 7.7018 7.8497 7.8497 8.1204 8.1204 9.6016 9.6016 9.6642 9.6642 10.0712 10.0712 10.1846 10.1846 10.3171 10.3171 10.4923 10.4923 10.5463 10.5463 16.8924 16.8924 19.2752 19.2752 19.3468 19.3468 19.5610 19.5610 19.5640 19.5640 k = 0.0000 0.0000 0.3030 ( 872 PWs) bands (ev): -2.2902 -2.2902 0.4456 0.4456 6.8663 6.8663 7.4776 7.4776 7.5953 7.5953 7.6403 7.6403 7.7877 7.7877 8.0578 8.0578 9.3694 9.3694 9.7658 9.7658 10.1986 10.1986 10.3227 10.3227 10.4593 10.4593 10.6266 10.6266 10.6848 10.6848 17.1184 17.1184 19.0154 19.0154 19.0844 19.0844 19.3005 19.3005 19.4103 19.4103 k = 0.0000 0.0000 0.2886 ( 872 PWs) bands (ev): -2.3533 -2.3533 0.5931 0.5931 6.8006 6.8006 7.4211 7.4211 7.5287 7.5287 7.5813 7.5813 7.7279 7.7279 7.9979 7.9979 9.0957 9.0957 9.9142 9.9142 10.3296 10.3296 10.4634 10.4634 10.6040 10.6040 10.7642 10.7642 10.8266 10.8266 17.2839 17.2839 18.7580 18.7580 18.8233 18.8233 19.0401 19.0401 19.3227 19.3227 k = 0.0000 0.0000 0.2741 ( 872 PWs) bands (ev): -2.4134 -2.4134 0.7437 0.7437 6.7380 6.7380 7.3671 7.3671 7.4651 7.4651 7.5249 7.5249 7.6705 7.6705 7.9409 7.9409 8.8238 8.8238 10.0668 10.0668 10.4639 10.4639 10.6071 10.6071 10.7502 10.7502 10.9050 10.9050 10.9717 10.9717 17.3648 17.3648 18.5032 18.5032 18.5644 18.5644 18.7823 18.7823 19.0966 19.0966 k = 0.0000 0.0000 0.2597 ( 873 PWs) bands (ev): -2.4704 -2.4704 0.8976 0.8976 6.6785 6.6785 7.3157 7.3157 7.4048 7.4048 7.4711 7.4711 7.6156 7.6156 7.8871 7.8871 8.5546 8.5546 10.2230 10.2230 10.6011 10.6011 10.7536 10.7536 10.8972 10.8972 11.0490 11.0490 11.1200 11.1200 17.3515 17.3515 18.2512 18.2512 18.3076 18.3076 18.5270 18.5270 18.8328 18.8328 k = 0.0000 0.0000 0.2453 ( 873 PWs) bands (ev): -2.5243 -2.5243 1.0545 1.0545 6.6223 6.6223 7.2670 7.2670 7.3476 7.3476 7.4203 7.4203 7.5633 7.5633 7.8360 7.8360 8.2882 8.2882 10.3824 10.3824 10.7412 10.7412 10.9029 10.9029 11.0443 11.0443 11.1969 11.1969 11.2716 11.2716 17.2583 17.2583 18.0024 18.0024 18.0538 18.0538 18.2747 18.2747 18.5720 18.5720 k = 0.0000 0.0000 0.2309 ( 873 PWs) bands (ev): -2.5750 -2.5750 1.2146 1.2146 6.5692 6.5692 7.2208 7.2208 7.2936 7.2936 7.3722 7.3722 7.5137 7.5137 7.7877 7.7877 8.0247 8.0247 10.5449 10.5449 10.8840 10.8840 11.0549 11.0549 11.1909 11.1909 11.3483 11.3483 11.4266 11.4266 17.1105 17.1105 17.7571 17.7571 17.8028 17.8028 18.0254 18.0254 18.3136 18.3136 k = 0.0000 0.0000 0.2164 ( 869 PWs) bands (ev): -2.6227 -2.6227 1.3779 1.3779 6.5193 6.5193 7.1778 7.1778 7.2428 7.2428 7.3275 7.3275 7.4668 7.4668 7.7424 7.7424 7.7645 7.7645 10.7107 10.7107 11.0296 11.0296 11.2096 11.2096 11.3380 11.3380 11.5036 11.5036 11.5854 11.5854 16.9293 16.9293 17.5156 17.5156 17.5551 17.5551 17.7793 17.7793 18.0576 18.0576 k = 0.0000 0.0000 0.2020 ( 877 PWs) bands (ev): -2.6674 -2.6674 1.5442 1.5442 6.4725 6.4725 7.1371 7.1371 7.1951 7.1951 7.2851 7.2851 7.4228 7.4228 7.5070 7.5070 7.6996 7.6996 10.8787 10.8787 11.1764 11.1764 11.3660 11.3660 11.4822 11.4822 11.6620 11.6620 11.7471 11.7471 16.7202 16.7202 17.2751 17.2751 17.3087 17.3087 17.5360 17.5360 17.8029 17.8029 k = 0.0000 0.0000 0.1876 ( 875 PWs) bands (ev): -2.7089 -2.7089 1.7137 1.7137 6.4290 6.4290 7.0991 7.0991 7.1508 7.1508 7.2456 7.2456 7.2530 7.2530 7.3817 7.3817 7.6608 7.6608 11.0503 11.0503 11.3251 11.3251 11.5251 11.5251 11.6248 11.6248 11.8237 11.8237 11.9123 11.9123 16.5070 16.5070 17.0415 17.0415 17.0681 17.0681 17.2962 17.2962 17.5524 17.5524 k = 0.0000 0.0000 0.1731 ( 873 PWs) bands (ev): -2.7473 -2.7473 1.8863 1.8863 6.3886 6.3886 7.0014 7.0014 7.0641 7.0641 7.1098 7.1098 7.2094 7.2094 7.3435 7.3435 7.6242 7.6242 11.2248 11.2248 11.4751 11.4751 11.6861 11.6861 11.7654 11.7654 11.9881 11.9881 12.0808 12.0808 16.2871 16.2871 16.8123 16.8123 16.8312 16.8312 17.0599 17.0599 17.3049 17.3049 k = 0.0000 0.0000 0.1587 ( 879 PWs) bands (ev): -2.7827 -2.7827 2.0622 2.0622 6.3512 6.3512 6.7536 6.7536 7.0307 7.0307 7.0719 7.0719 7.1754 7.1754 7.3083 7.3083 7.5899 7.5899 11.4023 11.4023 11.6258 11.6258 11.8481 11.8481 11.9044 11.9044 12.1542 12.1542 12.2517 12.2517 16.0636 16.0636 16.5866 16.5866 16.5999 16.5999 16.8257 16.8257 17.0580 17.0580 k = 0.0000 0.0000 0.1443 ( 879 PWs) bands (ev): -2.8150 -2.8150 2.2409 2.2409 6.3168 6.3168 6.5092 6.5092 7.0011 7.0011 7.0374 7.0374 7.1447 7.1447 7.2760 7.2760 7.5592 7.5592 11.5817 11.5817 11.7764 11.7764 12.0072 12.0072 12.0445 12.0445 12.3230 12.3230 12.4265 12.4265 15.8384 15.8384 16.3621 16.3621 16.3771 16.3771 16.5971 16.5971 16.8169 16.8169 k = 0.0000 0.0000 0.1299 ( 879 PWs) bands (ev): -2.8442 -2.8442 2.4227 2.4227 6.2596 6.2596 6.2942 6.2942 6.9742 6.9742 7.0062 7.0062 7.1168 7.1168 7.2468 7.2468 7.5314 7.5314 11.7631 11.7631 11.9261 11.9261 12.1522 12.1522 12.1958 12.1958 12.4935 12.4935 12.6041 12.6041 15.6130 15.6130 16.1388 16.1388 16.1642 16.1642 16.3730 16.3730 16.5794 16.5794 k = 0.0000 0.0000 0.1154 ( 881 PWs) bands (ev): -2.8703 -2.8703 2.6075 2.6075 6.0274 6.0274 6.2606 6.2606 6.9502 6.9502 6.9782 6.9782 7.0918 7.0918 7.2206 7.2206 7.5064 7.5064 11.9451 11.9451 12.0736 12.0736 12.2818 12.2818 12.3585 12.3585 12.6650 12.6650 12.7840 12.7840 15.3870 15.3870 15.9198 15.9198 15.9592 15.9592 16.1539 16.1539 16.3458 16.3458 k = 0.0000 0.0000 0.1010 ( 881 PWs) bands (ev): -2.8933 -2.8933 2.7951 2.7951 5.7928 5.7928 6.2360 6.2360 6.9290 6.9290 6.9535 6.9535 7.0698 7.0698 7.1974 7.1974 7.4845 7.4845 12.1270 12.1270 12.2190 12.2190 12.4032 12.4032 12.5240 12.5240 12.8368 12.8368 12.9657 12.9657 15.1641 15.1641 15.7065 15.7065 15.7644 15.7644 15.9406 15.9406 16.1167 16.1167 k = 0.0000 0.0000 0.0866 ( 883 PWs) bands (ev): -2.9133 -2.9133 2.9856 2.9856 5.5614 5.5614 6.2148 6.2148 6.9106 6.9106 6.9322 6.9322 7.0507 7.0507 7.1774 7.1774 7.4648 7.4648 12.2992 12.2992 12.3663 12.3663 12.5181 12.5181 12.6887 12.6887 13.0080 13.0080 13.1482 13.1482 14.9431 14.9431 15.5005 15.5005 15.5796 15.5796 15.7344 15.7344 15.8929 15.8929 k = 0.0000 0.0000 0.0721 ( 883 PWs) bands (ev): -2.9302 -2.9302 3.1785 3.1785 5.3338 5.3338 6.1970 6.1970 6.8950 6.8950 6.9141 6.9141 7.0346 7.0346 7.1603 7.1603 7.4487 7.4487 12.4411 12.4411 12.5324 12.5324 12.6271 12.6271 12.8501 12.8501 13.1770 13.1770 13.3299 13.3299 14.7262 14.7262 15.3039 15.3039 15.4097 15.4097 15.5373 15.5373 15.6756 15.6756 k = 0.0000 0.0000 0.0577 ( 879 PWs) bands (ev): -2.9440 -2.9440 3.3744 3.3744 5.1105 5.1105 6.1824 6.1824 6.8828 6.8828 6.8993 6.8993 7.0217 7.0217 7.1464 7.1464 7.4357 7.4357 12.5501 12.5501 12.7105 12.7105 12.7317 12.7317 13.0047 13.0047 13.3409 13.3409 13.5081 13.5081 14.5145 14.5145 15.1206 15.1206 15.2575 15.2575 15.3530 15.3530 15.4675 15.4675 k = 0.0000 0.0000 0.0433 ( 873 PWs) bands (ev): -2.9547 -2.9547 3.5704 3.5704 4.8925 4.8925 6.1711 6.1711 6.8729 6.8729 6.8878 6.8878 7.0126 7.0126 7.1356 7.1356 7.4262 7.4262 12.6333 12.6333 12.8195 12.8195 12.8952 12.8952 13.1474 13.1474 13.4949 13.4949 13.6776 13.6776 14.3108 14.3108 14.9553 14.9553 15.1280 15.1280 15.1870 15.1870 15.2724 15.2724 k = 0.0000 0.0000 0.0289 ( 873 PWs) bands (ev): -2.9624 -2.9624 3.7644 3.7644 4.6827 4.6827 6.1630 6.1630 6.8658 6.8658 6.8795 6.8795 7.0052 7.0052 7.1278 7.1278 7.4189 7.4189 12.6923 12.6923 12.8946 12.8946 13.0637 13.0637 13.2708 13.2708 13.6295 13.6295 13.8277 13.8277 14.1220 14.1220 14.8185 14.8185 15.0274 15.0274 15.0491 15.0491 15.0998 15.0998 k = 0.0000 0.0000 0.0144 ( 873 PWs) bands (ev): -2.9670 -2.9670 3.9447 3.9447 4.4930 4.4930 6.1582 6.1582 6.8616 6.8616 6.8746 6.8746 7.0008 7.0008 7.1232 7.1232 7.4145 7.4145 12.7276 12.7276 12.9442 12.9442 13.1969 13.1969 13.3655 13.3655 13.7277 13.7277 13.9325 13.9325 13.9729 13.9729 14.7265 14.7265 14.9537 14.9537 14.9620 14.9620 14.9712 14.9712 k = 0.0000 0.0000 0.0000 ( 873 PWs) bands (ev): -2.9686 -2.9686 4.0443 4.0443 4.3902 4.3902 6.1565 6.1565 6.8602 6.8602 6.8730 6.8730 6.9994 6.9994 7.1216 7.1216 7.4130 7.4130 12.7393 12.7393 12.9617 12.9617 13.2500 13.2500 13.4078 13.4078 13.7646 13.7646 13.8946 13.8946 13.9849 13.9849 14.6945 14.6945 14.9135 14.9135 14.9232 14.9232 14.9417 14.9417 k = 0.0000 0.0000 0.0000 ( 873 PWs) bands (ev): -2.9686 -2.9686 4.0443 4.0443 4.3902 4.3902 6.1565 6.1565 6.8602 6.8602 6.8730 6.8730 6.9994 6.9994 7.1216 7.1216 7.4130 7.4130 12.7393 12.7393 12.9617 12.9617 13.2500 13.2500 13.4078 13.4078 13.7646 13.7646 13.8946 13.8946 13.9849 13.9849 14.6945 14.6945 14.9135 14.9135 14.9232 14.9232 14.9417 14.9417 k =-0.0125 0.0074 0.0000 ( 877 PWs) bands (ev): -2.9670 -2.9670 4.0458 4.0458 4.3918 4.3918 6.1365 6.1365 6.7742 6.7742 6.8819 6.8819 6.9218 6.9218 7.2024 7.2024 7.5145 7.5145 12.7216 12.7216 12.9198 12.9198 13.2861 13.2861 13.4168 13.4168 13.6619 13.6619 13.8814 13.8814 14.0588 14.0588 14.5873 14.5873 14.9510 14.9510 14.9571 14.9571 15.0437 15.0437 k =-0.0250 0.0148 0.0000 ( 877 PWs) bands (ev): -2.9624 -2.9624 4.0505 4.0505 4.3966 4.3966 6.0830 6.0830 6.5751 6.5751 6.8042 6.8042 6.9472 6.9472 7.3268 7.3268 7.7230 7.7230 12.6724 12.6724 12.8316 12.8316 13.3289 13.3289 13.4604 13.4604 13.4810 13.4810 13.8482 13.8482 14.1514 14.1514 14.4478 14.4478 14.9970 14.9970 15.0402 15.0402 15.2572 15.2572 k =-0.0375 0.0221 0.0000 ( 873 PWs) bands (ev): -2.9546 -2.9546 4.0582 4.0582 4.4046 4.4046 6.0082 6.0082 6.3509 6.3509 6.6880 6.6880 7.0372 7.0372 7.4587 7.4587 7.9638 7.9638 12.6005 12.6005 12.7309 12.7309 13.2571 13.2571 13.3288 13.3288 13.5603 13.5603 13.7993 13.7993 14.2082 14.2082 14.3531 14.3531 15.0639 15.0639 15.1809 15.1809 15.4897 15.4897 k =-0.0500 0.0295 0.0000 ( 877 PWs) bands (ev): -2.9438 -2.9438 4.0691 4.0691 4.4158 4.4158 5.9219 5.9219 6.1191 6.1191 6.5730 6.5730 7.1451 7.1451 7.5947 7.5947 8.2161 8.2161 12.5142 12.5142 12.6274 12.6274 13.0531 13.0531 13.2371 13.2371 13.6776 13.6776 13.7437 13.7437 14.2317 14.2317 14.3199 14.3199 15.1462 15.1462 15.3619 15.3619 15.7320 15.7320 k =-0.0625 0.0369 0.0000 ( 877 PWs) bands (ev): -2.9298 -2.9298 4.0831 4.0831 4.4302 4.4302 5.8301 5.8301 5.8869 5.8869 6.4610 6.4610 7.2648 7.2648 7.7344 7.7344 8.4762 8.4762 12.4198 12.4198 12.5236 12.5236 12.8382 12.8382 13.1032 13.1032 13.6640 13.6640 13.8212 13.8212 14.2298 14.2298 14.3465 14.3465 15.2423 15.2423 15.5695 15.5695 15.9814 15.9814 k =-0.0750 0.0443 0.0000 ( 877 PWs) bands (ev): -2.9128 -2.9128 4.1001 4.1001 4.4477 4.4477 5.6556 5.6556 5.7360 5.7360 6.3520 6.3520 7.3929 7.3929 7.8773 7.8773 8.7416 8.7416 12.3216 12.3216 12.4197 12.4197 12.6218 12.6218 12.9372 12.9372 13.5915 13.5915 13.9581 13.9581 14.2106 14.2106 14.4171 14.4171 15.3491 15.3491 15.7937 15.7937 16.2363 16.2363 k =-0.0875 0.0517 0.0000 ( 865 PWs) bands (ev): -2.8924 -2.8924 4.1203 4.1203 4.4686 4.4686 5.4263 5.4263 5.6417 5.6417 6.2459 6.2459 7.5285 7.5285 8.0235 8.0235 9.0122 9.0122 12.2225 12.2225 12.3137 12.3137 12.4089 12.4089 12.7536 12.7536 13.5156 13.5156 14.0994 14.0994 14.1834 14.1834 14.5174 14.5174 15.4659 15.4659 16.0298 16.0298 16.4962 16.4962 k =-0.1000 0.0590 0.0000 ( 865 PWs) bands (ev): -2.8691 -2.8691 4.1436 4.1436 4.4925 4.4925 5.1993 5.1993 5.5480 5.5480 6.1429 6.1429 7.6685 7.6685 8.1725 8.1725 9.2856 9.2856 12.1229 12.1229 12.1703 12.1703 12.2327 12.2327 12.5615 12.5615 13.4377 13.4377 14.1365 14.1365 14.2551 14.2551 14.6344 14.6344 15.5881 15.5881 16.2710 16.2710 16.7597 16.7597 k =-0.1125 0.0664 0.0000 ( 865 PWs) bands (ev): -2.8428 -2.8428 4.1700 4.1700 4.5197 4.5197 4.9748 4.9748 5.4559 5.4559 6.0429 6.0429 7.8132 7.8132 8.3245 8.3245 9.5624 9.5624 11.9641 11.9641 12.0234 12.0234 12.1188 12.1188 12.3694 12.3694 13.3596 13.3596 14.0951 14.0951 14.4035 14.4035 14.7640 14.7640 15.7161 15.7161 16.5160 16.5160 17.0268 17.0268 k =-0.1250 0.0738 0.0000 ( 865 PWs) bands (ev): -2.8133 -2.8133 4.1994 4.1994 4.5500 4.5500 4.7532 4.7532 5.3657 5.3657 5.9461 5.9461 7.9621 7.9621 8.4793 8.4793 9.8424 9.8424 11.7522 11.7522 11.9218 11.9218 12.0061 12.0061 12.1876 12.1876 13.2822 13.2822 14.0484 14.0484 14.5566 14.5566 14.9029 14.9029 15.8493 15.8493 16.7624 16.7624 17.2972 17.2972 k =-0.1375 0.0812 0.0000 ( 865 PWs) bands (ev): -2.7807 -2.7807 4.2320 4.2320 4.5345 4.5345 4.5835 4.5835 5.2777 5.2777 5.8523 5.8523 8.1147 8.1147 8.6369 8.6369 10.1253 10.1253 11.5414 11.5414 11.8058 11.8058 11.8859 11.8859 12.0330 12.0330 13.2062 13.2062 13.9990 13.9990 14.7127 14.7127 15.0492 15.0492 15.9870 15.9870 17.0079 17.0079 17.5705 17.5705 k =-0.1500 0.0886 0.0000 ( 865 PWs) bands (ev): -2.7450 -2.7450 4.2676 4.2676 4.3188 4.3188 4.6203 4.6203 5.1921 5.1921 5.7617 5.7617 8.2710 8.2710 8.7972 8.7972 10.4109 10.4109 11.3328 11.3328 11.6503 11.6503 11.7776 11.7776 11.9124 11.9124 13.1321 13.1321 13.9478 13.9478 14.8716 14.8716 15.2014 15.2014 16.1288 16.1288 17.2489 17.2489 17.7732 17.7732 k =-0.1625 0.0959 0.0000 ( 867 PWs) bands (ev): -2.7062 -2.7062 4.1062 4.1062 4.3064 4.3064 4.6601 4.6601 5.1092 5.1092 5.6742 5.6742 8.4307 8.4307 8.9599 8.9599 10.6989 10.6989 11.1267 11.1267 11.4654 11.4654 11.6849 11.6849 11.8119 11.8119 13.0599 13.0599 13.8958 13.8958 15.0335 15.0335 15.3584 15.3584 16.2743 16.2743 17.4800 17.4800 17.9064 17.9064 k =-0.1750 0.1033 0.0000 ( 867 PWs) bands (ev): -2.6643 -2.6643 3.8966 3.8966 4.3481 4.3481 4.7032 4.7032 5.0290 5.0290 5.5899 5.5899 8.5933 8.5933 9.1250 9.1250 10.9234 10.9234 10.9884 10.9884 11.2717 11.2717 11.6008 11.6008 11.7214 11.7214 12.9911 12.9911 13.8434 13.8434 15.1969 15.1969 15.5202 15.5202 16.4234 16.4234 17.6929 17.6929 18.0571 18.0571 k =-0.1875 0.1107 0.0000 ( 867 PWs) bands (ev): -2.6193 -2.6193 3.6901 3.6901 4.3930 4.3930 4.7495 4.7495 4.9516 4.9516 5.5088 5.5088 8.7588 8.7588 9.2921 9.2921 10.7234 10.7234 11.0749 11.0749 11.2774 11.2774 11.5241 11.5241 11.6372 11.6372 12.9259 12.9259 13.7912 13.7912 15.3623 15.3623 15.6860 15.6860 16.5758 16.5758 17.8773 17.8773 18.2303 18.2303 k =-0.2000 0.1181 0.0000 ( 867 PWs) bands (ev): -2.5713 -2.5713 3.4868 3.4868 4.4402 4.4402 4.7987 4.7987 4.8769 4.8769 5.4307 5.4307 8.9265 8.9265 9.4607 9.4607 10.5270 10.5270 10.8790 10.8790 11.4357 11.4357 11.5467 11.5467 11.5935 11.5935 12.8660 12.8660 13.7394 13.7394 15.5294 15.5294 15.8553 15.8553 16.7312 16.7312 18.0292 18.0292 18.4236 18.4236 k =-0.2125 0.1255 0.0000 ( 861 PWs) bands (ev): -2.5201 -2.5201 3.2866 3.2866 4.4912 4.4912 4.8057 4.8057 4.8516 4.8516 5.3561 5.3561 9.0970 9.0970 9.6315 9.6315 10.3359 10.3359 10.6846 10.6846 11.3725 11.3725 11.4790 11.4790 11.8681 11.8681 12.8144 12.8144 13.6886 13.6886 15.6984 15.6984 16.0299 16.0299 16.8907 16.8907 18.1525 18.1525 18.6275 18.6275 k =-0.2250 0.1328 0.0000 ( 861 PWs) bands (ev): -2.4658 -2.4658 3.0897 3.0897 4.5448 4.5448 4.7374 4.7374 4.9075 4.9075 5.2844 5.2844 9.2657 9.2657 9.8002 9.8002 10.1516 10.1516 10.4919 10.4919 11.3096 11.3096 11.4071 11.4071 12.1436 12.1436 12.7803 12.7803 13.6390 13.6390 15.8671 15.8671 16.2059 16.2059 17.0519 17.0519 18.2469 18.2469 18.8295 18.8295 k =-0.2375 0.1402 0.0000 ( 859 PWs) bands (ev): -2.4084 -2.4084 2.8959 2.8959 4.5996 4.5996 4.6739 4.6739 4.9665 4.9665 5.2159 5.2159 9.4268 9.4268 9.9440 9.9440 10.0038 10.0038 10.3024 10.3024 11.2528 11.2528 11.3392 11.3392 12.3711 12.3711 12.8003 12.8003 13.5910 13.5910 16.0358 16.0358 16.3848 16.3848 17.2157 17.2157 18.3093 18.3093 19.0214 19.0214 k =-0.2500 0.1476 0.0000 ( 859 PWs) bands (ev): -2.3480 -2.3480 2.7053 2.7053 4.6032 4.6032 4.6676 4.6676 5.0288 5.0288 5.1506 5.1506 9.5410 9.5410 9.8542 9.8542 10.0974 10.0974 10.1561 10.1561 11.2037 11.2037 11.2769 11.2769 12.4704 12.4704 12.9542 12.9542 13.5444 13.5444 16.2035 16.2035 16.5664 16.5664 17.3819 17.3819 18.3316 18.3316 19.1988 19.1988 k =-0.2625 0.1550 0.0000 ( 859 PWs) bands (ev): -2.2844 -2.2844 2.5180 2.5180 4.5461 4.5461 4.7280 4.7280 5.0884 5.0884 5.0942 5.0942 9.4925 9.4925 9.8875 9.8875 9.9428 9.9428 10.2971 10.2971 11.1623 11.1623 11.2253 11.2253 12.4690 12.4690 13.2142 13.2142 13.4997 13.4997 16.3690 16.3690 16.7505 16.7505 17.5503 17.5503 18.3062 18.3062 19.3628 19.3628 k =-0.2750 0.1624 0.0000 ( 861 PWs) bands (ev): -2.2178 -2.2178 2.3338 2.3338 4.4904 4.4904 4.7936 4.7936 5.0295 5.0295 5.1630 5.1630 9.3441 9.3441 9.7384 9.7384 10.0659 10.0659 10.4338 10.4338 11.1206 11.1206 11.2014 11.2014 12.4370 12.4370 13.4557 13.4557 13.5093 13.5093 16.5294 16.5294 16.9356 16.9356 17.7207 17.7207 18.2301 18.2301 19.5180 19.5180 k =-0.2875 0.1697 0.0000 ( 869 PWs) bands (ev): -2.1481 -2.1481 2.1529 2.1529 4.4367 4.4367 4.8624 4.8624 4.9736 4.9736 5.2347 5.2347 9.1768 9.1768 9.5582 9.5582 10.2435 10.2435 10.5393 10.5393 11.0717 11.0717 11.2251 11.2251 12.3982 12.3982 13.4133 13.4133 13.8172 13.8172 16.6823 16.6823 17.1231 17.1231 17.8962 17.8962 18.1083 18.1083 19.6470 19.6470 k =-0.3000 0.1771 0.0000 ( 873 PWs) bands (ev): -2.0753 -2.0753 1.9753 1.9753 4.3860 4.3860 4.9209 4.9209 4.9344 4.9344 5.3097 5.3097 9.0069 9.0069 9.3807 9.3807 10.4302 10.4302 10.6036 10.6036 11.0216 11.0216 11.3025 11.3025 12.3577 12.3577 13.3751 13.3751 14.1319 14.1319 16.8251 16.8251 17.3127 17.3127 17.9455 17.9455 18.0712 18.0712 19.4508 19.4508 k =-0.3125 0.1845 0.0000 ( 874 PWs) bands (ev): -1.9995 -1.9995 1.8010 1.8010 4.3382 4.3382 4.8714 4.8714 5.0091 5.0091 5.3878 5.3878 8.8385 8.8385 9.2062 9.2062 10.6051 10.6051 10.6446 10.6446 10.9733 10.9733 11.4271 11.4271 12.3182 12.3182 13.3394 13.3394 14.4529 14.4529 16.9496 16.9496 17.5022 17.5022 17.7588 17.7588 18.2448 18.2448 19.2328 19.2328 k =-0.3250 0.1919 0.0000 ( 874 PWs) bands (ev): -1.9206 -1.9206 1.6300 1.6300 4.2936 4.2936 4.8251 4.8251 5.0869 5.0869 5.4691 5.4691 8.6723 8.6723 9.0345 9.0345 10.6216 10.6216 10.8196 10.8196 10.9298 10.9298 11.5849 11.5849 12.2800 12.2800 13.3066 13.3066 14.7754 14.7754 17.0451 17.0451 17.5391 17.5391 17.7048 17.7048 18.4189 18.4189 19.0490 19.0490 k =-0.3375 0.1993 0.0000 ( 878 PWs) bands (ev): -1.8388 -1.8388 1.4619 1.4619 4.2520 4.2520 4.7821 4.7821 5.1675 5.1675 5.5536 5.5536 8.5088 8.5088 8.8658 8.8658 10.6069 10.6069 10.8789 10.8789 11.0247 11.0247 11.7626 11.7626 12.2440 12.2440 13.2761 13.2761 15.0999 15.0999 17.0966 17.0966 17.3200 17.3200 17.8941 17.8941 18.5903 18.5903 18.9140 18.9140 k =-0.3500 0.2066 0.0000 ( 876 PWs) bands (ev): -1.7540 -1.7540 1.2977 1.2977 4.2134 4.2134 4.7423 4.7423 5.2508 5.2508 5.6413 5.6413 8.3483 8.3483 8.6999 8.6999 10.5851 10.5851 10.8403 10.8403 11.2232 11.2232 11.9535 11.9535 12.2109 12.2109 13.2496 13.2496 15.4273 15.4273 17.0640 17.0640 17.1154 17.1154 18.0877 18.0877 18.7412 18.7412 18.8621 18.8621 k =-0.3625 0.2140 0.0000 ( 876 PWs) bands (ev): -1.6663 -1.6663 1.1368 1.1368 4.1779 4.1779 4.7056 4.7056 5.3367 5.3367 5.7321 5.7321 8.1913 8.1913 8.5372 8.5372 10.5605 10.5605 10.8034 10.8034 11.4247 11.4247 12.1417 12.1417 12.1908 12.1908 13.2272 13.2272 15.7560 15.7560 16.8402 16.8402 17.0301 17.0301 18.2806 18.2806 18.7942 18.7942 18.9712 18.9712 k =-0.3750 0.2214 0.0000 ( 876 PWs) bands (ev): -1.5757 -1.5757 0.9795 0.9795 4.1456 4.1456 4.6721 4.6721 5.4250 5.4250 5.8260 5.8260 8.0379 8.0379 8.3775 8.3775 10.5354 10.5354 10.7694 10.7694 11.6267 11.6267 12.1466 12.1466 12.3629 12.3629 13.2095 13.2095 16.0859 16.0859 16.5970 16.5970 16.9023 16.9023 18.4723 18.4723 18.8493 18.8493 19.1358 19.1358 k =-0.3875 0.2288 0.0000 ( 876 PWs) bands (ev): -1.4824 -1.4824 0.8257 0.8257 4.1162 4.1162 4.6418 4.6418 5.5156 5.5156 5.9231 5.9231 7.8883 7.8883 8.2208 8.2208 10.5112 10.5112 10.7385 10.7385 11.8274 11.8274 12.1220 12.1220 12.5724 12.5724 13.1978 13.1978 16.3508 16.3508 16.4162 16.4162 16.7322 16.7322 18.6617 18.6617 18.9426 18.9426 19.3028 19.3028 k =-0.4000 0.2362 0.0000 ( 876 PWs) bands (ev): -1.3864 -1.3864 0.6757 0.6757 4.0900 4.0900 4.6147 4.6147 5.6081 5.6081 6.0233 6.0233 7.7430 7.7430 8.0673 8.0673 10.4885 10.4885 10.7108 10.7108 12.0219 12.0219 12.1023 12.1023 12.7864 12.7864 13.1945 13.1945 16.1038 16.1038 16.5334 16.5334 16.7462 16.7462 18.8472 18.8472 19.0627 19.0627 19.4659 19.4659 k =-0.4125 0.2435 0.0000 ( 876 PWs) bands (ev): -1.2877 -1.2877 0.5296 0.5296 4.0668 4.0668 4.5907 4.5907 5.7020 5.7020 6.1264 6.1264 7.6010 7.6010 7.9163 7.9163 10.4678 10.4678 10.6863 10.6863 12.0740 12.0740 12.2205 12.2205 13.0017 13.0017 13.2048 13.2048 15.8574 15.8574 16.3172 16.3172 17.0742 17.0742 19.0270 19.0270 19.1980 19.1980 19.6219 19.6219 k =-0.4250 0.2509 0.0000 ( 880 PWs) bands (ev): -1.1872 -1.1872 0.3877 0.3877 4.0465 4.0465 4.5697 4.5697 5.7966 5.7966 6.2327 6.2327 7.4659 7.4659 7.7692 7.7692 10.4495 10.4495 10.6651 10.6651 12.0572 12.0572 12.3959 12.3959 13.1898 13.1898 13.2629 13.2629 15.6110 15.6110 16.0892 16.0892 17.3987 17.3987 19.1984 19.1984 19.3387 19.3387 19.7660 19.7660 k =-0.4375 0.2583 0.0000 ( 880 PWs) bands (ev): -1.0853 -1.0853 0.2508 0.2508 4.0296 4.0296 4.5522 4.5522 5.8909 5.8909 6.3420 6.3420 7.3374 7.3374 7.6254 7.6254 10.4337 10.4337 10.6471 10.6471 12.0422 12.0422 12.5487 12.5487 13.2663 13.2663 13.4619 13.4619 15.3697 15.3697 15.8561 15.8561 17.7165 17.7165 19.3587 19.3587 19.4790 19.4790 19.8927 19.8927 k =-0.4500 0.2657 0.0000 ( 878 PWs) bands (ev): -0.9830 -0.9830 0.1199 0.1199 4.0157 4.0157 4.5378 4.5378 5.9829 5.9829 6.4540 6.4540 7.2175 7.2175 7.4851 7.4851 10.4210 10.4210 10.6324 10.6324 12.0304 12.0304 12.6664 12.6664 13.3581 13.3581 13.6853 13.6853 15.1336 15.1336 15.6200 15.6200 18.0228 18.0228 19.5053 19.5053 19.6106 19.6106 19.9935 19.9935 k =-0.4625 0.2731 0.0000 ( 870 PWs) bands (ev): -0.8824 -0.8824 -0.0028 -0.0028 4.0049 4.0049 4.5267 4.5267 6.0691 6.0691 6.5690 6.5690 7.1096 7.1096 7.3487 7.3487 10.4110 10.4110 10.6212 10.6212 12.0210 12.0210 12.7449 12.7449 13.4849 13.4849 13.9117 13.9117 14.9063 14.9063 15.3844 15.3844 18.3096 18.3096 19.6302 19.6302 19.7280 19.7280 20.0595 20.0595 k =-0.4750 0.2804 0.0000 ( 870 PWs) bands (ev): -0.7888 -0.7888 -0.1123 -0.1123 3.9972 3.9972 4.5187 4.5187 6.1436 6.1436 6.6848 6.6848 7.0194 7.0194 7.2172 7.2172 10.4037 10.4037 10.6130 10.6130 12.0140 12.0140 12.7895 12.7895 13.6350 13.6350 14.1359 14.1359 14.6949 14.6949 15.1529 15.1529 18.5571 18.5571 19.7291 19.7291 19.8199 19.8199 20.0767 20.0767 k =-0.4875 0.2878 0.0000 ( 872 PWs) bands (ev): -0.7142 -0.7142 -0.1965 -0.1965 3.9925 3.9925 4.5139 4.5139 6.1969 6.1969 6.7973 6.7973 6.9571 6.9571 7.0950 7.0950 10.3992 10.3992 10.6081 10.6081 12.0097 12.0097 12.8115 12.8115 13.7773 13.7773 14.3455 14.3455 14.5213 14.5213 14.9375 14.9375 18.7363 18.7363 19.7963 19.7963 19.8814 19.8814 20.0518 20.0518 k =-0.5000 0.2952 0.0000 ( 868 PWs) bands (ev): -0.6831 -0.6831 -0.2306 -0.2306 3.9910 3.9910 4.5123 4.5123 6.2167 6.2167 6.8684 6.8684 6.9351 6.9351 7.0209 7.0209 10.3978 10.3978 10.6064 10.6064 12.0083 12.0083 12.8181 12.8181 13.8453 13.8453 14.4320 14.4320 14.4785 14.4785 14.8144 14.8144 18.8044 18.8044 19.8220 19.8220 19.9051 19.9051 20.0314 20.0314 k =-0.5000 0.2952 0.0000 ( 868 PWs) bands (ev): -0.6831 -0.6831 -0.2306 -0.2306 3.9910 3.9910 4.5123 4.5123 6.2167 6.2167 6.8684 6.8684 6.9351 6.9351 7.0209 7.0209 10.3978 10.3978 10.6064 10.6064 12.0083 12.0083 12.8181 12.8181 13.8453 13.8453 14.4320 14.4320 14.4785 14.4785 14.8144 14.8144 18.8044 18.8044 19.8220 19.8220 19.9051 19.9051 20.0314 20.0314 k =-0.4926 0.3077-0.0000 ( 870 PWs) bands (ev): -0.6817 -0.6817 -0.2291 -0.2291 3.9153 3.9153 4.5912 4.5912 6.2184 6.2184 6.8688 6.8688 6.9365 6.9365 7.0225 7.0225 10.3821 10.3821 10.5764 10.5764 12.0415 12.0415 12.8289 12.8289 13.8029 13.8029 14.2792 14.2792 14.6382 14.6382 14.8620 14.8620 18.8035 18.8035 19.7920 19.7920 19.8969 19.8969 20.0544 20.0544 k =-0.4852 0.3203-0.0000 ( 870 PWs) bands (ev): -0.6769 -0.6769 -0.2243 -0.2243 3.7552 3.7552 4.7609 4.7609 6.2234 6.2234 6.8733 6.8733 6.9409 6.9409 7.0274 7.0274 10.3365 10.3365 10.4937 10.4937 12.1332 12.1332 12.8576 12.8576 13.6942 13.6942 14.1179 14.1179 14.8237 14.8237 14.9853 14.9853 18.7998 18.7998 19.7218 19.7218 19.8745 19.8745 20.1021 20.1021 k =-0.4778 0.3328-0.0000 ( 878 PWs) bands (ev): -0.6691 -0.6691 -0.2165 -0.2165 3.5703 3.5703 4.9618 4.9618 6.2317 6.2317 6.8808 6.8808 6.9481 6.9481 7.0355 7.0355 10.2631 10.2631 10.3731 10.3731 12.2676 12.2676 12.8922 12.8922 13.5489 13.5489 13.9780 13.9780 15.0148 15.0148 15.1515 15.1515 18.7929 18.7929 19.6324 19.6324 19.8372 19.8372 20.1531 20.1531 k =-0.4704 0.3454-0.0000 ( 878 PWs) bands (ev): -0.6580 -0.6580 -0.2054 -0.2054 3.3785 3.3785 5.1759 5.1759 6.2433 6.2433 6.8912 6.8912 6.9584 6.9584 7.0469 7.0469 10.1674 10.1674 10.2308 10.2308 12.4319 12.4319 12.9153 12.9153 13.3869 13.3869 13.8775 13.8775 15.2116 15.2116 15.3397 15.3397 18.7830 18.7830 19.5319 19.5319 19.7888 19.7888 20.2030 20.2030 k =-0.4630 0.3579-0.0000 ( 874 PWs) bands (ev): -0.6439 -0.6439 -0.1912 -0.1912 3.1854 3.1854 5.3981 5.3981 6.2584 6.2584 6.9047 6.9047 6.9715 6.9715 7.0615 7.0615 10.0483 10.0483 10.0808 10.0808 12.6151 12.6151 12.9008 12.9008 13.2181 13.2181 13.8373 13.8373 15.4145 15.4145 15.5410 15.5410 18.7688 18.7688 19.4244 19.4244 19.7294 19.7294 20.2500 20.2500 k =-0.4556 0.3704-0.0000 ( 878 PWs) bands (ev): -0.6265 -0.6265 -0.1739 -0.1739 2.9926 2.9926 5.6254 5.6254 6.2767 6.2767 6.9206 6.9206 6.9870 6.9870 7.0794 7.0794 9.8964 9.8964 9.9427 9.9427 12.7941 12.7941 12.8501 12.8501 13.0474 13.0474 13.8682 13.8682 15.6201 15.6201 15.7466 15.7466 18.7494 18.7494 19.3093 19.3093 19.6604 19.6604 20.2927 20.2927 k =-0.4482 0.3830-0.0000 ( 882 PWs) bands (ev): -0.6060 -0.6060 -0.1534 -0.1534 2.8019 2.8019 5.8570 5.8570 6.2985 6.2985 6.9400 6.9400 7.0060 7.0060 7.1005 7.1005 9.7290 9.7290 9.8061 9.8061 12.7124 12.7124 12.8723 12.8723 13.0287 13.0287 13.9600 13.9600 15.8285 15.8285 15.9564 15.9564 18.7223 18.7223 19.1884 19.1884 19.5841 19.5841 20.3286 20.3286 k =-0.4408 0.3955-0.0000 ( 882 PWs) bands (ev): -0.5824 -0.5824 -0.1298 -0.1298 2.6138 2.6138 6.0924 6.0924 6.3239 6.3239 6.9624 6.9624 7.0280 7.0280 7.1248 7.1248 9.5578 9.5578 9.6646 9.6646 12.5702 12.5702 12.7038 12.7038 13.2414 13.2414 14.0939 14.0939 16.0383 16.0383 16.1687 16.1687 18.6882 18.6882 19.0646 19.0646 19.5022 19.5022 20.3425 20.3425 k =-0.4334 0.4080-0.0000 ( 882 PWs) bands (ev): -0.5556 -0.5556 -0.1030 -0.1030 2.4283 2.4283 6.3235 6.3235 6.3606 6.3606 6.9879 6.9879 7.0529 7.0529 7.1523 7.1523 9.3857 9.3857 9.5188 9.5188 12.4118 12.4118 12.5351 12.5351 13.4622 13.4622 14.2548 14.2548 16.2479 16.2479 16.3824 16.3824 18.6443 18.6443 18.9382 18.9382 19.4164 19.4164 20.2763 20.2763 k =-0.4260 0.4206-0.0000 ( 882 PWs) bands (ev): -0.5257 -0.5257 -0.0730 -0.0730 2.2456 2.2456 6.3811 6.3811 6.5775 6.5775 7.0163 7.0163 7.0807 7.0807 7.1830 7.1830 9.2138 9.2138 9.3702 9.3702 12.2458 12.2458 12.3675 12.3675 13.6884 13.6884 14.4336 14.4336 16.4553 16.4553 16.5969 16.5969 18.5893 18.5893 18.8105 18.8105 19.3290 19.3290 20.1974 20.1974 k =-0.4186 0.4331-0.0000 ( 878 PWs) bands (ev): -0.4926 -0.4926 -0.0399 -0.0399 2.0658 2.0658 6.4166 6.4166 6.8230 6.8230 7.0481 7.0481 7.1121 7.1121 7.2170 7.2170 9.0429 9.0429 9.2200 9.2200 12.0767 12.0767 12.2012 12.2012 13.9188 13.9188 14.6248 14.6248 16.6581 16.6581 16.8112 16.8112 18.5216 18.5216 18.6829 18.6829 19.2421 19.2421 20.1299 20.1299 k =-0.4112 0.4457-0.0000 ( 878 PWs) bands (ev): -0.4563 -0.4563 -0.0036 -0.0036 1.8889 1.8889 6.4551 6.4551 7.0720 7.0720 7.0825 7.0825 7.1461 7.1461 7.2542 7.2542 8.8736 8.8736 9.0692 9.0692 11.9076 11.9076 12.0368 12.0368 14.1526 14.1526 14.8246 14.8246 16.8533 16.8533 17.0247 17.0247 18.4400 18.4400 18.5573 18.5573 19.1581 19.1581 20.0766 20.0766 k =-0.4038 0.4582-0.0000 ( 886 PWs) bands (ev): -0.4170 -0.4170 0.0357 0.0357 1.7152 1.7152 6.4966 6.4966 7.1199 7.1199 7.1827 7.1827 7.2944 7.2944 7.3237 7.3237 8.7058 8.7058 8.9189 8.9189 11.7381 11.7381 11.8739 11.8739 14.3882 14.3882 15.0297 15.0297 17.0365 17.0365 17.2343 17.2343 18.3405 18.3405 18.4338 18.4338 19.0802 19.0802 20.0333 20.0333 k =-0.3964 0.4707-0.0000 ( 886 PWs) bands (ev): -0.3744 -0.3744 0.0783 0.0783 1.5445 1.5445 6.5414 6.5414 7.1602 7.1602 7.2223 7.2223 7.3379 7.3379 7.5769 7.5769 8.5408 8.5408 8.7707 8.7707 11.5700 11.5700 11.7134 11.7134 14.6269 14.6269 15.2391 15.2391 17.2035 17.2035 17.4377 17.4377 18.2312 18.2312 18.3164 18.3164 19.0155 19.0155 20.0089 20.0089 k =-0.3890 0.4833-0.0000 ( 886 PWs) bands (ev): -0.3287 -0.3287 0.1240 0.1240 1.3770 1.3770 6.5894 6.5894 7.2035 7.2035 7.2649 7.2649 7.3846 7.3846 7.8292 7.8292 8.3785 8.3785 8.6271 8.6271 11.4036 11.4036 11.5554 11.5554 14.8670 14.8670 15.4501 15.4501 17.3490 17.3490 17.6283 17.6283 18.1137 18.1137 18.2013 18.2013 18.9707 18.9707 19.9972 19.9972 k =-0.3816 0.4958-0.0000 ( 888 PWs) bands (ev): -0.2798 -0.2798 0.1730 0.1730 1.2126 1.2126 6.6407 6.6407 7.2494 7.2494 7.3101 7.3101 7.4344 7.4344 8.0668 8.0668 8.2214 8.2214 8.4997 8.4997 11.2379 11.2379 11.3991 11.3991 15.1073 15.1073 15.6599 15.6599 17.4669 17.4669 17.7955 17.7955 17.9932 17.9932 18.0854 18.0854 18.9570 18.9570 19.9971 19.9971 k =-0.3742 0.5083-0.0000 ( 888 PWs) bands (ev): -0.2277 -0.2277 0.2250 0.2250 1.0513 1.0513 6.6952 6.6952 7.2984 7.2984 7.3586 7.3586 7.4873 7.4873 8.0559 8.0559 8.2118 8.2118 8.4810 8.4810 11.0760 11.0760 11.2464 11.2464 15.3468 15.3468 15.8657 15.8657 17.5524 17.5524 17.8741 17.8741 17.9111 17.9111 17.9879 17.9879 18.9898 18.9898 20.0060 20.0060 k =-0.3668 0.5209-0.0000 ( 892 PWs) bands (ev): -0.1725 -0.1725 0.2803 0.2803 0.8932 0.8932 6.7530 6.7530 7.3497 7.3497 7.4100 7.4100 7.5434 7.5434 7.9035 7.9035 8.1290 8.1290 8.6852 8.6852 10.9166 10.9166 11.0961 11.0961 15.5825 15.5825 16.0641 16.0641 17.5990 17.5990 17.7658 17.7658 17.8345 17.8345 18.0406 18.0406 19.0794 19.0794 20.0223 20.0223 k =-0.3594 0.5334-0.0000 ( 888 PWs) bands (ev): -0.1141 -0.1141 0.3387 0.3387 0.7383 0.7383 6.8140 6.8140 7.4035 7.4035 7.4647 7.4647 7.6025 7.6025 7.7534 7.7534 7.9986 7.9986 8.9436 8.9436 10.7600 10.7600 10.9491 10.9491 15.8130 15.8130 16.2479 16.2479 17.5846 17.5846 17.6850 17.6850 17.7194 17.7194 18.1015 18.1015 19.2243 19.2243 20.0426 20.0426 k =-0.3520 0.5460-0.0000 ( 888 PWs) bands (ev): -0.0526 -0.0526 0.4002 0.4002 0.5865 0.5865 6.8780 6.8780 7.4552 7.4552 7.5218 7.5218 7.6104 7.6104 7.6652 7.6652 7.8624 7.8624 9.2134 9.2134 10.6060 10.6060 10.8049 10.8049 16.0320 16.0320 16.4109 16.4109 17.5083 17.5083 17.5856 17.5856 17.6606 17.6606 18.1521 18.1521 19.4102 19.4102 20.0608 20.0608 k =-0.3445 0.5585-0.0000 ( 888 PWs) bands (ev): 0.0121 0.0121 0.4380 0.4380 0.4650 0.4650 6.9450 6.9450 7.4342 7.4342 7.5458 7.5458 7.5821 7.5821 7.7207 7.7207 7.7361 7.7361 9.4885 9.4885 10.4553 10.4553 10.6637 10.6637 16.2303 16.2303 16.5455 16.5455 17.4259 17.4259 17.4633 17.4633 17.6203 17.6203 18.2131 18.2131 19.6243 19.6243 20.0511 20.0511 k =-0.3371 0.5710-0.0000 ( 892 PWs) bands (ev): 0.0800 0.0800 0.2925 0.2925 0.5329 0.5329 7.0145 7.0145 7.3026 7.3026 7.5808 7.5808 7.6066 7.6066 7.6474 7.6474 7.7992 7.7992 9.7664 9.7664 10.3085 10.3085 10.5255 10.5255 16.3915 16.3915 16.6451 16.6451 17.3365 17.3365 17.3683 17.3683 17.5660 17.5660 18.3009 18.3009 19.8356 19.8356 19.8589 19.8589 k =-0.3371 0.5710-0.0000 ( 892 PWs) bands (ev): 0.0800 0.0800 0.2925 0.2925 0.5329 0.5329 7.0145 7.0145 7.3026 7.3026 7.5808 7.5808 7.6066 7.6066 7.6474 7.6474 7.7992 7.7992 9.7664 9.7664 10.3085 10.3085 10.5255 10.5255 16.3915 16.3915 16.6451 16.6451 17.3365 17.3365 17.3683 17.3683 17.5660 17.5660 18.3009 18.3009 19.8356 19.8356 19.8589 19.8589 k =-0.3371 0.5710 0.0144 ( 886 PWs) bands (ev): 0.0815 0.0815 0.2941 0.2941 0.5344 0.5344 6.9473 6.9473 7.1950 7.1950 7.4976 7.4976 7.6683 7.6683 7.7046 7.7046 7.9485 7.9485 9.7681 9.7681 10.3102 10.3102 10.5270 10.5270 16.3628 16.3628 16.6143 16.6143 17.2324 17.2324 17.4145 17.4145 17.6668 17.6668 18.3220 18.3220 19.8395 19.8395 19.8613 19.8613 k =-0.3371 0.5710 0.0289 ( 884 PWs) bands (ev): 0.0862 0.0862 0.2987 0.2987 0.5391 0.5391 6.7977 6.7977 7.0117 7.0117 7.2984 7.2984 7.8287 7.8287 7.8939 7.8939 8.1576 8.1576 9.7727 9.7727 10.3150 10.3150 10.5312 10.5312 16.2821 16.2821 16.5363 16.5363 17.0644 17.0644 17.5241 17.5241 17.8339 17.8339 18.3808 18.3808 19.8472 19.8472 19.8705 19.8705 k =-0.3371 0.5710 0.0433 ( 886 PWs) bands (ev): 0.0939 0.0939 0.3064 0.3064 0.5468 0.5468 6.6202 6.6202 6.8183 6.8183 7.0972 7.0972 8.0213 8.0213 8.1001 8.1001 8.3735 8.3735 9.7808 9.7808 10.3230 10.3230 10.5384 10.5384 16.1633 16.1633 16.4323 16.4323 16.8873 16.8873 17.6718 17.6718 18.0097 18.0097 18.4711 18.4711 19.8582 19.8582 19.8801 19.8801 k =-0.3371 0.5710 0.0577 ( 886 PWs) bands (ev): 0.1048 0.1048 0.3172 0.3172 0.5576 0.5576 6.4337 6.4337 6.6240 6.6240 6.8980 6.8980 8.2289 8.2289 8.3126 8.3126 8.5936 8.5936 9.7921 9.7921 10.3343 10.3343 10.5487 10.5487 16.0219 16.0219 16.3124 16.3124 16.7082 16.7082 17.8396 17.8396 18.1861 18.1861 18.5851 18.5851 19.8738 19.8738 19.8946 19.8946 k =-0.3371 0.5710 0.0721 ( 884 PWs) bands (ev): 0.1188 0.1188 0.3311 0.3311 0.5716 0.5716 6.2447 6.2447 6.4308 6.4308 6.7013 6.7013 8.4453 8.4453 8.5288 8.5288 8.8170 8.8170 9.8068 9.8068 10.3488 10.3488 10.5619 10.5619 15.8686 15.8686 16.1811 16.1811 16.5293 16.5293 18.0183 18.0183 18.3614 18.3614 18.7154 18.7154 19.8941 19.8941 19.9141 19.9141 k =-0.3371 0.5710 0.0866 ( 882 PWs) bands (ev): 0.1359 0.1359 0.3481 0.3481 0.5886 0.5886 6.0559 6.0559 6.2399 6.2399 6.5074 6.5074 8.6670 8.6670 8.7479 8.7479 9.0434 9.0434 9.8252 9.8252 10.3667 10.3667 10.5780 10.5780 15.7096 15.7096 16.0419 16.0419 16.3514 16.3514 18.2039 18.2039 18.5341 18.5341 18.8561 18.8561 19.9177 19.9177 19.9389 19.9389 k =-0.3371 0.5710 0.1010 ( 882 PWs) bands (ev): 0.1561 0.1561 0.3683 0.3683 0.6088 0.6088 5.8679 5.8679 6.0513 6.0513 6.3164 6.3164 8.8928 8.8928 8.9685 8.9685 9.2725 9.2725 9.8475 9.8475 10.3879 10.3879 10.5971 10.5971 15.5489 15.5489 15.8975 15.8975 16.1778 16.1778 18.3918 18.3918 18.7027 18.7027 19.0015 19.0015 19.9445 19.9445 19.9665 19.9665 k =-0.3371 0.5710 0.1154 ( 882 PWs) bands (ev): 0.1794 0.1794 0.3915 0.3915 0.6320 0.6320 5.6822 5.6822 5.8653 5.8653 6.1284 6.1284 9.1226 9.1226 9.1896 9.1896 9.5042 9.5042 9.8747 9.8747 10.4125 10.4125 10.6192 10.6192 15.3875 15.3875 15.7493 15.7493 16.0030 16.0030 18.5802 18.5802 18.8663 18.8663 19.1468 19.1468 19.9723 19.9723 19.9950 19.9950 k =-0.3371 0.5710 0.1299 ( 876 PWs) bands (ev): 0.2058 0.2058 0.4178 0.4178 0.6584 0.6584 5.4988 5.4988 5.6821 5.6821 5.9435 5.9435 9.3559 9.3559 9.4091 9.4091 9.7384 9.7384 9.9095 9.9095 10.4411 10.4411 10.6454 10.6454 15.2274 15.2274 15.5995 15.5995 15.8312 15.8312 18.7672 18.7672 19.0242 19.0242 19.2884 19.2884 19.9983 19.9983 20.0320 20.0320 k =-0.3371 0.5710 0.1443 ( 877 PWs) bands (ev): 0.2354 0.2354 0.4471 0.4471 0.6878 0.6878 5.3180 5.3180 5.5019 5.5019 5.7613 5.7613 9.5900 9.5900 9.6211 9.6211 9.9528 9.9528 9.9781 9.9781 10.4738 10.4738 10.6743 10.6743 15.0693 15.0693 15.4486 15.4486 15.6603 15.6603 18.9487 18.9487 19.1738 19.1738 19.4224 19.4224 20.0212 20.0212 20.0796 20.0796 k =-0.3371 0.5710 0.1587 ( 875 PWs) bands (ev): 0.2680 0.2680 0.4796 0.4796 0.7203 0.7203 5.1399 5.1399 5.3244 5.3244 5.5825 5.5825 9.7931 9.7931 9.8348 9.8348 10.0399 10.0399 10.2090 10.2090 10.5133 10.5133 10.7068 10.7068 14.9142 14.9142 15.2984 15.2984 15.4927 15.4927 19.1236 19.1236 19.3156 19.3156 19.5430 19.5430 20.0440 20.0440 20.1392 20.1392 k =-0.3371 0.5710 0.1731 ( 875 PWs) bands (ev): 0.3038 0.3038 0.5152 0.5152 0.7560 0.7560 4.9646 4.9646 5.1499 5.1499 5.4067 5.4067 9.9055 9.9055 10.0719 10.0719 10.1952 10.1952 10.4266 10.4266 10.5747 10.5747 10.7443 10.7443 14.7628 14.7628 15.1487 15.1487 15.3277 15.3277 19.2875 19.2875 19.4466 19.4466 19.6490 19.6490 20.0667 20.0667 20.2116 20.2116 k =-0.3371 0.5710 0.1876 ( 870 PWs) bands (ev): 0.3427 0.3427 0.5540 0.5540 0.7948 0.7948 4.7922 4.7922 4.9787 4.9787 5.2340 5.2340 9.9704 9.9704 10.3098 10.3098 10.3982 10.3982 10.5502 10.5502 10.7298 10.7298 10.7955 10.7955 14.6163 14.6163 15.0008 15.0008 15.1660 15.1660 19.4395 19.4395 19.5680 19.5680 19.7437 19.7437 20.0890 20.0890 20.2989 20.2989 k =-0.3371 0.5710 0.2020 ( 870 PWs) bands (ev): 0.3846 0.3846 0.5958 0.5958 0.8366 0.8366 4.6228 4.6228 4.8101 4.8101 5.0644 5.0644 10.0219 10.0219 10.5345 10.5345 10.6043 10.6043 10.6260 10.6260 10.8378 10.8378 10.9788 10.9788 14.4740 14.4740 14.8548 14.8548 15.0076 15.0076 19.5721 19.5721 19.6763 19.6763 19.8253 19.8253 20.1089 20.1089 20.3985 20.3985 k =-0.3371 0.5710 0.2164 ( 872 PWs) bands (ev): 0.4297 0.4297 0.6406 0.6406 0.8816 0.8816 4.4563 4.4563 4.6442 4.6442 4.8979 4.8979 10.0706 10.0706 10.6444 10.6444 10.7508 10.7508 10.8261 10.8261 10.9489 10.9489 11.2212 11.2212 14.3376 14.3376 14.7118 14.7118 14.8534 14.8534 19.6873 19.6873 19.7721 19.7721 19.9006 19.9006 20.1248 20.1248 20.4907 20.4907 k =-0.3371 0.5710 0.2309 ( 874 PWs) bands (ev): 0.4779 0.4779 0.6886 0.6886 0.9296 0.9296 4.2927 4.2927 4.4817 4.4817 4.7343 4.7343 10.1197 10.1197 10.6995 10.6995 10.8469 10.8469 11.0469 11.0469 11.1471 11.1471 11.4688 11.4688 14.2081 14.2081 14.5726 14.5726 14.7039 14.7039 19.7846 19.7846 19.8563 19.8563 19.9725 19.9725 20.1372 20.1372 20.5411 20.5411 k =-0.3371 0.5710 0.2453 ( 875 PWs) bands (ev): 0.5292 0.5292 0.7397 0.7397 0.9808 0.9808 4.1323 4.1323 4.3223 4.3223 4.5740 4.5740 10.1705 10.1705 10.7533 10.7533 10.9082 10.9082 11.2683 11.2683 11.3825 11.3825 11.7185 11.7185 14.0865 14.0865 14.4378 14.4378 14.5602 14.5602 19.8656 19.8656 19.9329 19.9329 20.0450 20.0450 20.1430 20.1430 20.5747 20.5747 k =-0.3371 0.5710 0.2597 ( 875 PWs) bands (ev): 0.5837 0.5837 0.7938 0.7938 1.0350 1.0350 3.9749 3.9749 4.1658 4.1658 4.4168 4.4168 10.2232 10.2232 10.8091 10.8091 10.9635 10.9635 11.4810 11.4810 11.6291 11.6291 11.9684 11.9684 13.9753 13.9753 14.3097 14.3097 14.4243 14.4243 19.9278 19.9278 20.0032 20.0032 20.1082 20.1082 20.1432 20.1432 20.6054 20.6054 k =-0.3371 0.5710 0.2741 ( 873 PWs) bands (ev): 0.6412 0.6412 0.8511 0.8511 1.0924 1.0924 3.8207 3.8207 4.0125 4.0125 4.2628 4.2628 10.2787 10.2787 10.8677 10.8677 11.0185 11.0185 11.6809 11.6809 11.8798 11.8798 12.2165 12.2165 13.8758 13.8758 14.1903 14.1903 14.2997 14.2997 19.9719 19.9719 20.0599 20.0599 20.1077 20.1077 20.1984 20.1984 20.6351 20.6351 k =-0.3371 0.5710 0.2886 ( 873 PWs) bands (ev): 0.7019 0.7019 0.9114 0.9114 1.1528 1.1528 3.6695 3.6695 3.8622 3.8622 4.1119 4.1119 10.3361 10.3361 10.9285 10.9285 11.0745 11.0745 11.8604 11.8604 12.1308 12.1308 12.4583 12.4583 13.7894 13.7894 14.0830 14.0830 14.1927 14.1927 19.9891 19.9891 20.0348 20.0348 20.1486 20.1486 20.2684 20.2684 20.6530 20.6530 k =-0.3371 0.5710 0.3030 ( 870 PWs) bands (ev): 0.7657 0.7657 0.9749 0.9749 1.2164 1.2164 3.5214 3.5214 3.7150 3.7150 3.9640 3.9640 10.3971 10.3971 10.9921 10.9921 11.1325 11.1325 12.0128 12.0128 12.3776 12.3776 12.6869 12.6869 13.7167 13.7167 13.9934 13.9934 14.1155 14.1155 19.9224 19.9224 20.0092 20.0092 20.2036 20.2036 20.3374 20.3374 20.5175 20.5175 k =-0.3371 0.5710 0.3174 ( 869 PWs) bands (ev): 0.8326 0.8326 1.0415 1.0415 1.2831 1.2831 3.3764 3.3764 3.5709 3.5709 3.8193 3.8193 10.4594 10.4594 11.0578 11.0578 11.1921 11.1921 12.1299 12.1299 12.6123 12.6123 12.8870 12.8870 13.6594 13.6594 13.9348 13.9348 14.0846 14.0846 19.7920 19.7920 19.9656 19.9656 20.1803 20.1803 20.3572 20.3572 20.4111 20.4111 k =-0.3371 0.5710 0.3319 ( 870 PWs) bands (ev): 0.9027 0.9027 1.1111 1.1111 1.3529 1.3529 3.2345 3.2345 3.4298 3.4298 3.6777 3.6777 10.5241 10.5241 11.1255 11.1255 11.2532 11.2532 12.2063 12.2063 12.8162 12.8162 13.0313 13.0313 13.6295 13.6295 13.9342 13.9342 14.1119 14.1119 19.6217 19.6217 19.8561 19.8561 19.9605 19.9605 20.3851 20.3851 20.4745 20.4745 k =-0.3371 0.5710 0.3463 ( 872 PWs) bands (ev): 0.9758 0.9758 1.1839 1.1839 1.4258 1.4258 3.0956 3.0956 3.2919 3.2919 3.5391 3.5391 10.5907 10.5907 11.1948 11.1948 11.3162 11.3162 12.2424 12.2424 12.9493 12.9493 13.0950 13.0950 13.6601 13.6601 14.0222 14.0222 14.1973 14.1973 19.4172 19.4172 19.6398 19.6398 19.7304 19.7304 20.4482 20.4482 20.5388 20.5388 k =-0.3371 0.5710 0.3607 ( 870 PWs) bands (ev): 1.0521 1.0521 1.2598 1.2598 1.5019 1.5019 2.9599 2.9599 3.1570 3.1570 3.4038 3.4038 10.6599 10.6599 11.2650 11.2650 11.3811 11.3811 12.2449 12.2449 12.9767 12.9767 13.0889 13.0889 13.7852 13.7852 14.1947 14.1947 14.3334 14.3334 19.1866 19.1866 19.3592 19.3592 19.5027 19.5027 20.5172 20.5172 20.6018 20.6018 k =-0.3371 0.5710 0.3751 ( 870 PWs) bands (ev): 1.1315 1.1315 1.3387 1.3387 1.5810 1.5810 2.8274 2.8274 3.0253 3.0253 3.2716 3.2716 10.7313 10.7313 11.3343 11.3343 11.4479 11.4479 12.2239 12.2239 12.9281 12.9281 13.0349 13.0349 13.9856 13.9856 14.4159 14.4159 14.5053 14.5053 18.9357 18.9357 19.0675 19.0675 19.2496 19.2496 20.5884 20.5884 20.6635 20.6635 k =-0.3371 0.5710 0.3896 ( 872 PWs) bands (ev): 1.2140 1.2140 1.4208 1.4208 1.6633 1.6633 2.6978 2.6978 2.8966 2.8966 3.1424 3.1424 10.8045 10.8045 11.3994 11.3994 11.5170 11.5170 12.1902 12.1902 12.8458 12.8458 12.9548 12.9548 14.2224 14.2224 14.6604 14.6604 14.7055 14.7055 18.6700 18.6700 18.7751 18.7751 18.9814 18.9814 20.6606 20.6606 20.7244 20.7244 k =-0.3371 0.5710 0.4040 ( 872 PWs) bands (ev): 1.2996 1.2996 1.5060 1.5060 1.7486 1.7486 2.5715 2.5715 2.7709 2.7709 3.0165 3.0165 10.8795 10.8795 11.4552 11.4552 11.5902 11.5902 12.1547 12.1547 12.7497 12.7497 12.8632 12.8632 14.4745 14.4745 14.8976 14.8976 14.9430 14.9430 18.3937 18.3937 18.4870 18.4870 18.7074 18.7074 20.7333 20.7333 20.7849 20.7849 k =-0.3371 0.5710 0.4184 ( 870 PWs) bands (ev): 1.3883 1.3883 1.5942 1.5942 1.8371 1.8371 2.4484 2.4484 2.6485 2.6485 2.8937 2.8937 10.9560 10.9560 11.4939 11.4939 11.6679 11.6679 12.1279 12.1279 12.6477 12.6477 12.7672 12.7672 14.7318 14.7318 15.1188 15.1188 15.2124 15.2124 18.1103 18.1103 18.2080 18.2080 18.4346 18.4346 20.8048 20.8048 20.8467 20.8467 k =-0.3371 0.5710 0.4329 ( 868 PWs) bands (ev): 1.4802 1.4802 1.6856 1.6856 1.9287 1.9287 2.3284 2.3284 2.5291 2.5291 2.7740 2.7740 11.0335 11.0335 11.5084 11.5084 11.7511 11.7511 12.1199 12.1199 12.5432 12.5432 12.6703 12.6703 14.9867 14.9867 15.3318 15.3318 15.4919 15.4919 17.8222 17.8222 17.9452 17.9452 18.1691 18.1691 20.8720 20.8720 20.9107 20.9107 k =-0.3371 0.5710 0.4473 ( 868 PWs) bands (ev): 1.5752 1.5752 1.7800 1.7800 2.0234 2.0234 2.2116 2.2116 2.4129 2.4129 2.6574 2.6574 11.1114 11.1114 11.4954 11.4954 11.8391 11.8391 12.1362 12.1362 12.4385 12.4385 12.5744 12.5744 15.2319 15.2319 15.5271 15.5271 15.7764 15.7764 17.5286 17.5286 17.7096 17.7096 17.9154 17.9154 20.9325 20.9325 20.9802 20.9802 k =-0.3371 0.5710 0.4617 ( 868 PWs) bands (ev): 1.6733 1.6733 1.8772 1.8772 2.0982 2.0982 2.1213 2.1213 2.2998 2.2998 2.5440 2.5440 11.1890 11.1890 11.4581 11.4581 11.9310 11.9310 12.1746 12.1746 12.3363 12.3363 12.4823 12.4823 15.4555 15.4555 15.6824 15.6824 16.0645 16.0645 17.2356 17.2356 17.5223 17.5223 17.6911 17.6911 20.9816 20.9816 21.0418 21.0418 k =-0.3371 0.5710 0.4761 ( 870 PWs) bands (ev): 1.7744 1.7744 1.9691 1.9691 1.9964 1.9964 2.1899 2.1899 2.2222 2.2222 2.4337 2.4337 11.2648 11.2648 11.4032 11.4032 12.0259 12.0259 12.2049 12.2049 12.2616 12.2616 12.3949 12.3949 15.6388 15.6388 15.7671 15.7671 16.3551 16.3551 16.9409 16.9409 17.4122 17.4122 17.5123 17.5123 21.0199 21.0199 21.0563 21.0563 k =-0.3371 0.5710 0.4906 ( 872 PWs) bands (ev): 1.8784 1.8784 1.8784 1.8784 2.0834 2.0834 2.0834 2.0834 2.3263 2.3263 2.3263 2.3263 11.3373 11.3373 11.3373 11.3373 12.1225 12.1225 12.1225 12.1225 12.3151 12.3151 12.3151 12.3151 15.7522 15.7522 15.7522 15.7522 16.6474 16.6474 16.6474 16.6474 17.4094 17.4094 17.4094 17.4094 21.0458 21.0458 21.0458 21.0458 k =-0.3371 0.5710 0.4906 ( 872 PWs) bands (ev): 1.8784 1.8784 1.8784 1.8784 2.0834 2.0834 2.0834 2.0834 2.3263 2.3263 2.3263 2.3263 11.3373 11.3373 11.3373 11.3373 12.1225 12.1225 12.1225 12.1225 12.3151 12.3151 12.3151 12.3151 15.7522 15.7522 15.7522 15.7522 16.6474 16.6474 16.6474 16.6474 17.4094 17.4094 17.4094 17.4094 21.0458 21.0458 21.0458 21.0458 k =-0.3445 0.5585 0.4906 ( 872 PWs) bands (ev): 1.8107 1.8107 1.8107 1.8107 2.2283 2.2283 2.2283 2.2283 2.2586 2.2586 2.2586 2.2586 11.1031 11.1031 11.1031 11.1031 12.2592 12.2592 12.2592 12.2592 12.4221 12.4221 12.4221 12.4221 15.7593 15.7593 15.7593 15.7593 16.5980 16.5980 16.5980 16.5980 17.4628 17.4628 17.4628 17.4628 20.9328 20.9328 20.9328 20.9328 k =-0.3520 0.5460 0.4906 ( 872 PWs) bands (ev): 1.7458 1.7458 1.7458 1.7458 2.1941 2.1941 2.1941 2.1941 2.3767 2.3767 2.3767 2.3767 10.8541 10.8541 10.8541 10.8541 12.3996 12.3996 12.3996 12.3996 12.5467 12.5467 12.5467 12.5467 15.7599 15.7599 15.7599 15.7599 16.5489 16.5489 16.5489 16.5489 17.5279 17.5279 17.5279 17.5279 20.7212 20.7212 20.7212 20.7212 k =-0.3594 0.5334 0.4906 ( 868 PWs) bands (ev): 1.6840 1.6840 1.6840 1.6840 2.1327 2.1327 2.1327 2.1327 2.5285 2.5285 2.5285 2.5285 10.5994 10.5994 10.5994 10.5994 12.5430 12.5430 12.5430 12.5430 12.6809 12.6809 12.6809 12.6809 15.7551 15.7551 15.7551 15.7551 16.5008 16.5008 16.5008 16.5008 17.6031 17.6031 17.6031 17.6031 20.5002 20.5002 20.5002 20.5002 k =-0.3668 0.5209 0.4906 ( 876 PWs) bands (ev): 1.6254 1.6254 1.6254 1.6254 2.0744 2.0744 2.0744 2.0744 2.6833 2.6833 2.6833 2.6833 10.3424 10.3424 10.3424 10.3424 12.6887 12.6887 12.6887 12.6887 12.8211 12.8211 12.8211 12.8211 15.7442 15.7442 15.7442 15.7442 16.4532 16.4532 16.4532 16.4532 17.6853 17.6853 17.6853 17.6853 20.2794 20.2794 20.2794 20.2794 k =-0.3742 0.5083 0.4906 ( 876 PWs) bands (ev): 1.5699 1.5699 1.5699 1.5699 2.0193 2.0193 2.0193 2.0193 2.8413 2.8413 2.8413 2.8413 10.0853 10.0853 10.0853 10.0853 12.8368 12.8368 12.8368 12.8368 12.9661 12.9661 12.9661 12.9661 15.7309 15.7309 15.7309 15.7309 16.4071 16.4071 16.4071 16.4071 17.7733 17.7733 17.7733 17.7733 20.0650 20.0650 20.0650 20.0650 k =-0.3816 0.4958 0.4906 ( 876 PWs) bands (ev): 1.5176 1.5176 1.5176 1.5176 1.9674 1.9674 1.9674 1.9674 3.0023 3.0023 3.0023 3.0023 9.8291 9.8291 9.8291 9.8291 12.9868 12.9868 12.9868 12.9868 13.1149 13.1149 13.1149 13.1149 15.7152 15.7152 15.7152 15.7152 16.3626 16.3626 16.3626 16.3626 17.8628 17.8628 17.8628 17.8628 19.8589 19.8589 19.8589 19.8589 k =-0.3890 0.4833 0.4906 ( 876 PWs) bands (ev): 1.4685 1.4685 1.4685 1.4685 1.9186 1.9186 1.9186 1.9186 3.1666 3.1666 3.1666 3.1666 9.5733 9.5733 9.5733 9.5733 13.1384 13.1384 13.1384 13.1384 13.2666 13.2666 13.2666 13.2666 15.6974 15.6974 15.6974 15.6974 16.3196 16.3196 16.3196 16.3196 17.9513 17.9513 17.9513 17.9513 19.6658 19.6658 19.6658 19.6658 k =-0.3964 0.4707 0.4906 ( 880 PWs) bands (ev): 1.4226 1.4226 1.4226 1.4226 1.8729 1.8729 1.8729 1.8729 3.3339 3.3339 3.3339 3.3339 9.3205 9.3205 9.3205 9.3205 13.2917 13.2917 13.2917 13.2917 13.4211 13.4211 13.4211 13.4211 15.6790 15.6790 15.6790 15.6790 16.2770 16.2770 16.2770 16.2770 18.0252 18.0252 18.0252 18.0252 19.4929 19.4929 19.4929 19.4929 k =-0.4038 0.4582 0.4906 ( 882 PWs) bands (ev): 1.3798 1.3798 1.3798 1.3798 1.8305 1.8305 1.8305 1.8305 3.5042 3.5042 3.5042 3.5042 9.0697 9.0697 9.0697 9.0697 13.4463 13.4463 13.4463 13.4463 13.5779 13.5779 13.5779 13.5779 15.6611 15.6611 15.6611 15.6611 16.2372 16.2372 16.2372 16.2372 18.0756 18.0756 18.0756 18.0756 19.3510 19.3510 19.3510 19.3510 k =-0.4112 0.4457 0.4906 ( 882 PWs) bands (ev): 1.3401 1.3401 1.3401 1.3401 1.7911 1.7911 1.7911 1.7911 3.6779 3.6779 3.6779 3.6779 8.8215 8.8215 8.8215 8.8215 13.6012 13.6012 13.6012 13.6012 13.7356 13.7356 13.7356 13.7356 15.6448 15.6448 15.6448 15.6448 16.1990 16.1990 16.1990 16.1990 18.0855 18.0855 18.0855 18.0855 19.2516 19.2516 19.2516 19.2516 k =-0.4186 0.4331 0.4906 ( 882 PWs) bands (ev): 1.3037 1.3037 1.3037 1.3037 1.7549 1.7549 1.7549 1.7549 3.8543 3.8543 3.8543 3.8543 8.5759 8.5759 8.5759 8.5759 13.7573 13.7573 13.7573 13.7573 13.8951 13.8951 13.8951 13.8951 15.6294 15.6294 15.6294 15.6294 16.1620 16.1620 16.1620 16.1620 18.0438 18.0438 18.0438 18.0438 19.1475 19.1475 19.1475 19.1475 k =-0.4260 0.4206 0.4906 ( 882 PWs) bands (ev): 1.2704 1.2704 1.2704 1.2704 1.7218 1.7218 1.7218 1.7218 4.0336 4.0336 4.0336 4.0336 8.3332 8.3332 8.3332 8.3332 13.9134 13.9134 13.9134 13.9134 14.0552 14.0552 14.0552 14.0552 15.6162 15.6162 15.6162 15.6162 16.1263 16.1263 16.1263 16.1263 17.9500 17.9500 17.9500 17.9500 18.9589 18.9589 18.9589 18.9589 k =-0.4334 0.4080 0.4906 ( 886 PWs) bands (ev): 1.2403 1.2403 1.2403 1.2403 1.6919 1.6919 1.6919 1.6919 4.2158 4.2158 4.2158 4.2158 8.0930 8.0930 8.0930 8.0930 14.0682 14.0682 14.0682 14.0682 14.2143 14.2143 14.2143 14.2143 15.6059 15.6059 15.6059 15.6059 16.0903 16.0903 16.0903 16.0903 17.8167 17.8167 17.8167 17.8167 18.7614 18.7614 18.7614 18.7614 k =-0.4408 0.3955 0.4906 ( 886 PWs) bands (ev): 1.2134 1.2134 1.2134 1.2134 1.6652 1.6652 1.6652 1.6652 4.4007 4.4007 4.4007 4.4007 7.8565 7.8565 7.8565 7.8565 14.2214 14.2214 14.2214 14.2214 14.3726 14.3726 14.3726 14.3726 15.5999 15.5999 15.5999 15.5999 16.0559 16.0559 16.0559 16.0559 17.6604 17.6604 17.6604 17.6604 18.5722 18.5722 18.5722 18.5722 k =-0.4482 0.3830 0.4906 ( 886 PWs) bands (ev): 1.1896 1.1896 1.1896 1.1896 1.6416 1.6416 1.6416 1.6416 4.5881 4.5881 4.5881 4.5881 7.6233 7.6233 7.6233 7.6233 14.3708 14.3708 14.3708 14.3708 14.5279 14.5279 14.5279 14.5279 15.5994 15.5994 15.5994 15.5994 16.0215 16.0215 16.0215 16.0215 17.4918 17.4918 17.4918 17.4918 18.3925 18.3925 18.3925 18.3925 k =-0.4556 0.3704 0.4906 ( 886 PWs) bands (ev): 1.1690 1.1690 1.1690 1.1690 1.6211 1.6211 1.6211 1.6211 4.7777 4.7777 4.7777 4.7777 7.3940 7.3940 7.3940 7.3940 14.5142 14.5142 14.5142 14.5142 14.6782 14.6782 14.6782 14.6782 15.6063 15.6063 15.6063 15.6063 15.9865 15.9865 15.9865 15.9865 17.3184 17.3184 17.3184 17.3184 18.2250 18.2250 18.2250 18.2250 k =-0.4630 0.3579 0.4906 ( 886 PWs) bands (ev): 1.1516 1.1516 1.1516 1.1516 1.6038 1.6038 1.6038 1.6038 4.9691 4.9691 4.9691 4.9691 7.1690 7.1690 7.1690 7.1690 14.6481 14.6481 14.6481 14.6481 14.8207 14.8207 14.8207 14.8207 15.6230 15.6230 15.6230 15.6230 15.9504 15.9504 15.9504 15.9504 17.1456 17.1456 17.1456 17.1456 18.0728 18.0728 18.0728 18.0728 k =-0.4704 0.3454 0.4906 ( 890 PWs) bands (ev): 1.1373 1.1373 1.1373 1.1373 1.5897 1.5897 1.5897 1.5897 5.1610 5.1610 5.1610 5.1610 6.9493 6.9493 6.9493 6.9493 14.7677 14.7677 14.7677 14.7677 14.9517 14.9517 14.9517 14.9517 15.6522 15.6522 15.6522 15.6522 15.9128 15.9128 15.9128 15.9128 16.9785 16.9785 16.9785 16.9785 17.9395 17.9395 17.9395 17.9395 k =-0.4778 0.3328 0.4906 ( 890 PWs) bands (ev): 1.1263 1.1263 1.1263 1.1263 1.5786 1.5786 1.5786 1.5786 5.3517 5.3517 5.3517 5.3517 6.7374 6.7374 6.7374 6.7374 14.8678 14.8678 14.8678 14.8678 15.0677 15.0677 15.0677 15.0677 15.6944 15.6944 15.6944 15.6944 15.8750 15.8750 15.8750 15.8750 16.8239 16.8239 16.8239 16.8239 17.8304 17.8304 17.8304 17.8304 k =-0.4852 0.3203 0.4906 ( 890 PWs) bands (ev): 1.1183 1.1183 1.1183 1.1183 1.5708 1.5708 1.5708 1.5708 5.5350 5.5350 5.5350 5.5350 6.5387 6.5387 6.5387 6.5387 14.9414 14.9414 14.9414 14.9414 15.1609 15.1609 15.1609 15.1609 15.7459 15.7459 15.7459 15.7459 15.8396 15.8396 15.8396 15.8396 16.6899 16.6899 16.6899 16.6899 17.7479 17.7479 17.7479 17.7479 k =-0.4926 0.3077 0.4906 ( 892 PWs) bands (ev): 1.1136 1.1136 1.1136 1.1136 1.5660 1.5660 1.5660 1.5660 5.6932 5.6932 5.6932 5.6932 6.3712 6.3712 6.3712 6.3712 14.9858 14.9858 14.9858 14.9858 15.2240 15.2240 15.2240 15.2240 15.7858 15.7858 15.7858 15.7858 15.8194 15.8194 15.8194 15.8194 16.5928 16.5928 16.5928 16.5928 17.6966 17.6966 17.6966 17.6966 k =-0.5000 0.2952 0.4906 ( 880 PWs) bands (ev): 1.1120 1.1120 1.1120 1.1120 1.5645 1.5645 1.5645 1.5645 5.7678 5.7678 5.7678 5.7678 6.2940 6.2940 6.2940 6.2940 15.0013 15.0013 15.0013 15.0013 15.2479 15.2479 15.2479 15.2479 15.7895 15.7895 15.7895 15.7895 15.8267 15.8267 15.8267 15.8267 16.5580 16.5580 16.5580 16.5580 17.6818 17.6818 17.6818 17.6818 k =-0.5000 0.2952 0.4906 ( 880 PWs) bands (ev): 1.1120 1.1120 1.1120 1.1120 1.5645 1.5645 1.5645 1.5645 5.7678 5.7678 5.7678 5.7678 6.2940 6.2940 6.2940 6.2940 15.0013 15.0013 15.0013 15.0013 15.2479 15.2479 15.2479 15.2479 15.7895 15.7895 15.7895 15.7895 15.8267 15.8267 15.8267 15.8267 16.5580 16.5580 16.5580 16.5580 17.6818 17.6818 17.6818 17.6818 k =-0.5000 0.2952 0.4761 ( 882 PWs) bands (ev): 1.0077 1.0077 1.2194 1.2194 1.4602 1.4602 1.6719 1.6719 5.6659 5.6659 5.8713 5.8713 6.1940 6.1940 6.3982 6.3982 14.8502 14.8502 15.0803 15.0803 15.2025 15.2025 15.3011 15.3011 15.5318 15.5318 15.6699 15.6699 16.0023 16.0023 16.0624 16.0624 16.5412 16.5412 16.5861 16.5861 17.6821 17.6821 17.7046 17.7046 k =-0.5000 0.2952 0.4617 ( 886 PWs) bands (ev): 0.9067 0.9067 1.3299 1.3299 1.3591 1.3591 1.7824 1.7824 5.5665 5.5665 5.9702 5.9702 6.1047 6.1047 6.5058 6.5058 14.6461 14.6461 15.0457 15.0457 15.2028 15.2028 15.2769 15.2769 15.3530 15.3530 15.5551 15.5551 16.2201 16.2201 16.3050 16.3050 16.5405 16.5405 16.6258 16.6258 17.7112 17.7112 17.7432 17.7432 k =-0.5000 0.2952 0.4473 ( 884 PWs) bands (ev): 0.8087 0.8087 1.2612 1.2612 1.4435 1.4435 1.8960 1.8960 5.4700 5.4700 5.9764 5.9764 6.1142 6.1142 6.6166 6.6166 14.4083 14.4083 14.8813 14.8813 15.0979 15.0979 15.2400 15.2400 15.3702 15.3702 15.4709 15.4709 16.4451 16.4451 16.5228 16.5228 16.5602 16.5602 16.6768 16.6768 17.7796 17.7796 17.8028 17.8028 k =-0.5000 0.2952 0.4329 ( 884 PWs) bands (ev): 0.7139 0.7139 1.1663 1.1663 1.5602 1.5602 2.0127 2.0127 5.3764 5.3764 5.8927 5.8927 6.2195 6.2195 6.7303 6.7303 14.1508 14.1508 14.6239 14.6239 15.0121 15.0121 15.2435 15.2435 15.3560 15.3560 15.4277 15.4277 16.5651 16.5651 16.6849 16.6849 16.6957 16.6957 16.7558 16.7558 17.8604 17.8604 17.9070 17.9070 k =-0.5000 0.2952 0.4184 ( 884 PWs) bands (ev): 0.6221 0.6221 1.0746 1.0746 1.6800 1.6800 2.1326 2.1326 5.2858 5.2858 5.8045 5.8045 6.3353 6.3353 6.8470 6.8470 13.8825 13.8825 14.3454 14.3454 14.9426 14.9426 15.2183 15.2183 15.3188 15.3188 15.4197 15.4197 16.6042 16.6042 16.7647 16.7647 16.8876 16.8876 16.9029 16.9029 17.9402 17.9402 18.0721 18.0721 k =-0.5000 0.2952 0.4040 ( 884 PWs) bands (ev): 0.5335 0.5335 0.9860 0.9860 1.8030 1.8030 2.2557 2.2557 5.1982 5.1982 5.7181 5.7181 6.4553 6.4553 6.9665 6.9665 13.6085 13.6085 14.0622 14.0622 14.8768 14.8768 15.1664 15.1664 15.2880 15.2880 15.4151 15.4151 16.6429 16.6429 16.8240 16.8240 17.0107 17.0107 17.0816 17.0816 18.0273 18.0273 18.2820 18.2820 k =-0.5000 0.2952 0.3896 ( 880 PWs) bands (ev): 0.4481 0.4481 0.9006 0.9006 1.9291 1.9291 2.3819 2.3819 5.1139 5.1139 5.6343 5.6343 6.5789 6.5789 7.0890 7.0890 13.3315 13.3315 13.7780 13.7780 14.8124 14.8124 15.1035 15.1035 15.2570 15.2570 15.4070 15.4070 16.6766 16.6766 16.8775 16.8775 17.1166 17.1166 17.2126 17.2126 18.1218 18.1218 18.5243 18.5243 k =-0.5000 0.2952 0.3751 ( 880 PWs) bands (ev): 0.3657 0.3657 0.8182 0.8182 2.0583 2.0583 2.5112 2.5112 5.0324 5.0324 5.5532 5.5532 6.7055 6.7055 7.2142 7.2142 13.0535 13.0535 13.4943 13.4943 14.7491 14.7491 15.0375 15.0375 15.2215 15.2215 15.3943 15.3943 16.6935 16.6935 16.9218 16.9218 17.2121 17.2121 17.2891 17.2891 18.2229 18.2229 18.7866 18.7866 k =-0.5000 0.2952 0.3607 ( 884 PWs) bands (ev): 0.2864 0.2864 0.7390 0.7390 2.1906 2.1906 2.6437 2.6437 4.9539 4.9539 5.4751 5.4751 6.8352 6.8352 7.3417 7.3417 12.7754 12.7754 13.2118 13.2118 14.6869 14.6869 14.9712 14.9712 15.1815 15.1815 15.3768 15.3768 16.6758 16.6758 16.9484 16.9484 17.3025 17.3025 17.3291 17.3291 18.3294 18.3294 18.7725 18.7725 k =-0.5000 0.2952 0.3463 ( 884 PWs) bands (ev): 0.2103 0.2103 0.6629 0.6629 2.3261 2.3261 2.7793 2.7793 4.8785 4.8785 5.3999 5.3999 6.9679 6.9679 7.4722 7.4722 12.4981 12.4981 12.9309 12.9309 14.6260 14.6260 14.9053 14.9053 15.1386 15.1386 15.3549 15.3549 16.6075 16.6075 16.9490 16.9490 17.3607 17.3607 17.3971 17.3971 18.4371 18.4371 18.6144 18.6144 k =-0.5000 0.2952 0.3319 ( 880 PWs) bands (ev): 0.1374 0.1374 0.5899 0.5899 2.4647 2.4647 2.9181 2.9181 4.8062 4.8062 5.3278 5.3278 7.1035 7.1035 7.6055 7.6055 12.2221 12.2221 12.6519 12.6519 14.5676 14.5676 14.8405 14.8405 15.0937 15.0937 15.3304 15.3304 16.4856 16.4856 16.9146 16.9146 17.4142 17.4142 17.4917 17.4917 18.4654 18.4654 18.5826 18.5826 k =-0.5000 0.2952 0.3174 ( 880 PWs) bands (ev): 0.0675 0.0675 0.5200 0.5200 2.6063 2.6063 3.0600 3.0600 4.7370 4.7370 5.2586 5.2586 7.2420 7.2420 7.7412 7.7412 11.9477 11.9477 12.3751 12.3751 14.5098 14.5098 14.7763 14.7763 15.0477 15.0477 15.3017 15.3017 16.3207 16.3207 16.8404 16.8404 17.4873 17.4873 17.5869 17.5869 18.3972 18.3972 18.6958 18.6958 k =-0.5000 0.2952 0.3030 ( 878 PWs) bands (ev): 0.0007 0.0007 0.4533 0.4533 2.7512 2.7512 3.2051 3.2051 4.6707 4.6707 5.1925 5.1925 7.3836 7.3836 7.8796 7.8796 11.6756 11.6756 12.1004 12.1004 14.4536 14.4536 14.7131 14.7131 15.0013 15.0013 15.2707 15.2707 16.1280 16.1280 16.7268 16.7268 17.5774 17.5774 17.6848 17.6848 18.3682 18.3682 18.8213 18.8213 k =-0.5000 0.2952 0.2886 ( 878 PWs) bands (ev): -0.0629 -0.0629 0.3896 0.3896 2.8990 2.8990 3.3532 3.3532 4.6074 4.6074 5.1295 5.1295 7.5277 7.5277 8.0202 8.0202 11.4053 11.4053 11.8283 11.8283 14.3974 14.3974 14.6504 14.6504 14.9544 14.9544 15.2373 15.2373 15.9175 15.9175 16.5803 16.5803 17.6759 17.6759 17.7836 17.7836 18.3760 18.3760 18.9528 18.9528 k =-0.5000 0.2952 0.2741 ( 880 PWs) bands (ev): -0.1235 -0.1235 0.3291 0.3291 3.0500 3.0500 3.5046 3.5046 4.5475 4.5475 5.0695 5.0695 7.6743 7.6743 8.1632 8.1632 11.1374 11.1374 11.5590 11.5590 14.3455 14.3455 14.5881 14.5881 14.9078 14.9078 15.2028 15.2028 15.6976 15.6976 16.4106 16.4106 17.7812 17.7812 17.8856 17.8856 18.4145 18.4145 19.0906 19.0906 k =-0.5000 0.2952 0.2597 ( 880 PWs) bands (ev): -0.1809 -0.1809 0.2716 0.2716 3.2044 3.2044 3.6596 3.6596 4.4907 4.4907 5.0125 5.0125 7.8237 7.8237 8.3083 8.3083 10.8722 10.8722 11.2926 11.2926 14.2955 14.2955 14.5259 14.5259 14.8614 14.8614 15.1663 15.1663 15.4745 15.4745 16.2255 16.2255 17.8915 17.8915 17.9859 17.9859 18.4747 18.4747 19.2250 19.2250 k =-0.5000 0.2952 0.2453 ( 880 PWs) bands (ev): -0.2353 -0.2353 0.2173 0.2173 3.3615 3.3615 3.8172 3.8172 4.4369 4.4369 4.9586 4.9586 7.9758 7.9758 8.4555 8.4555 10.6093 10.6093 11.0283 11.0283 14.2478 14.2478 14.4626 14.4626 14.8119 14.8119 15.1217 15.1217 15.2605 15.2605 16.0333 16.0333 18.0048 18.0048 18.0898 18.0898 18.5505 18.5505 19.3685 19.3685 k =-0.5000 0.2952 0.2309 ( 882 PWs) bands (ev): -0.2865 -0.2865 0.1661 0.1661 3.5215 3.5215 3.9780 3.9780 4.3862 4.3862 4.9077 4.9077 8.1305 8.1305 8.6046 8.6046 10.3491 10.3491 10.7668 10.7668 14.2024 14.2024 14.3974 14.3974 14.7515 14.7515 15.0066 15.0066 15.1283 15.1283 15.8389 15.8389 18.1186 18.1186 18.1941 18.1941 18.6367 18.6367 19.5155 19.5155 k =-0.5000 0.2952 0.2164 ( 882 PWs) bands (ev): -0.3346 -0.3346 0.1180 0.1180 3.6846 3.6846 4.1419 4.1419 4.3386 4.3386 4.8599 4.8599 8.2875 8.2875 8.7553 8.7553 10.0918 10.0918 10.5080 10.5080 14.1593 14.1593 14.3288 14.3288 14.6488 14.6488 14.8505 14.8505 15.0831 15.0831 15.6468 15.6468 18.2292 18.2292 18.3007 18.3007 18.7298 18.7298 19.6658 19.6658 k =-0.5000 0.2952 0.2020 ( 880 PWs) bands (ev): -0.3796 -0.3796 0.0731 0.0731 3.8504 3.8504 4.2944 4.2944 4.3091 4.3091 4.8151 4.8151 8.4468 8.4468 8.9077 8.9077 9.8373 9.8373 10.2519 10.2519 14.1182 14.1182 14.2544 14.2544 14.4714 14.4714 14.7638 14.7638 15.0482 15.0482 15.4614 15.4614 18.3311 18.3311 18.4124 18.4124 18.8285 18.8285 19.8188 19.8188 k =-0.5000 0.2952 0.1876 ( 882 PWs) bands (ev): -0.4215 -0.4215 0.0312 0.0312 4.0187 4.0187 4.2537 4.2537 4.4793 4.4793 4.7735 4.7735 8.6079 8.6079 9.0608 9.0608 9.5859 9.5859 9.9990 9.9990 14.0774 14.0774 14.1665 14.1665 14.2672 14.2672 14.7135 14.7135 15.0171 15.0171 15.2858 15.2858 18.4214 18.4214 18.5302 18.5302 18.9284 18.9284 19.9742 19.9742 k =-0.5000 0.2952 0.1731 ( 874 PWs) bands (ev): -0.4601 -0.4601 -0.0075 -0.0075 4.1797 4.1797 4.2263 4.2263 4.6527 4.6527 4.7349 4.7349 8.7709 8.7709 9.2133 9.2133 9.3392 9.3392 9.7490 9.7490 13.9959 13.9959 14.0599 14.0599 14.1105 14.1105 14.6753 14.6753 14.9881 14.9881 15.1260 15.1260 18.5033 18.5033 18.6530 18.6530 19.0308 19.0308 20.0819 20.0819 k =-0.5000 0.2952 0.1587 ( 870 PWs) bands (ev): -0.4957 -0.4957 -0.0431 -0.0431 4.1756 4.1756 4.3702 4.3702 4.6994 4.6994 4.8292 4.8292 8.9324 8.9324 9.0946 9.0946 9.3693 9.3693 9.5030 9.5030 13.7928 13.7928 13.9935 13.9935 14.0241 14.0241 14.6424 14.6424 14.9604 14.9604 14.9839 14.9839 18.5701 18.5701 18.7775 18.7775 19.1310 19.1310 20.1410 20.1410 k =-0.5000 0.2952 0.1443 ( 874 PWs) bands (ev): -0.5282 -0.5282 -0.0757 -0.0757 4.1443 4.1443 4.5466 4.5466 4.6669 4.6669 5.0087 5.0087 8.8453 8.8453 9.1045 9.1045 9.2569 9.2569 9.5241 9.5241 13.5749 13.5749 13.8802 13.8802 13.9894 13.9894 14.6132 14.6132 14.8590 14.8590 14.9366 14.9366 18.6258 18.6258 18.9018 18.9018 19.2288 19.2288 20.2122 20.2122 k =-0.5000 0.2952 0.1299 ( 874 PWs) bands (ev): -0.5577 -0.5577 -0.1051 -0.1051 4.1154 4.1154 4.6375 4.6375 4.7267 4.7267 5.1915 5.1915 8.6083 8.6083 9.0143 9.0143 9.2708 9.2708 9.6758 9.6758 13.3592 13.3592 13.7537 13.7537 13.9615 13.9615 14.5873 14.5873 14.7572 14.7572 14.9138 14.9138 18.6715 18.6715 19.0255 19.0255 19.3243 19.3243 20.2931 20.2931 k =-0.5000 0.2952 0.1154 ( 874 PWs) bands (ev): -0.5840 -0.5840 -0.1315 -0.1315 4.0894 4.0894 4.6113 4.6113 4.9093 4.9093 5.3773 5.3773 8.3736 8.3736 8.7764 8.7764 9.4360 9.4360 9.8254 9.8254 13.1478 13.1478 13.6181 13.6181 13.9370 13.9370 14.5643 14.5643 14.6745 14.6745 14.8932 14.8932 18.7079 18.7079 19.1476 19.1476 19.4155 19.4155 20.3591 20.3591 k =-0.5000 0.2952 0.1010 ( 874 PWs) bands (ev): -0.6073 -0.6073 -0.1547 -0.1547 4.0664 4.0664 4.5881 4.5881 5.0943 5.0943 5.5663 5.5663 8.1425 8.1425 8.5413 8.5413 9.6003 9.6003 9.9709 9.9709 12.9424 12.9424 13.4776 13.4776 13.9154 13.9154 14.5441 14.5441 14.6088 14.6088 14.8750 14.8750 18.7363 18.7363 19.2670 19.2670 19.5012 19.5012 20.3467 20.3467 k =-0.5000 0.2952 0.0866 ( 874 PWs) bands (ev): -0.6274 -0.6274 -0.1749 -0.1749 4.0464 4.0464 4.5680 4.5680 5.2810 5.2810 5.7584 5.7584 7.9158 7.9158 8.3091 8.3091 9.7615 9.7615 10.1104 10.1104 12.7453 12.7453 13.3371 13.3371 13.8967 13.8967 14.5263 14.5263 14.5571 14.5571 14.8590 14.8590 18.7579 18.7579 19.3829 19.3829 19.5798 19.5798 20.3099 20.3099 k =-0.5000 0.2952 0.0721 ( 878 PWs) bands (ev): -0.6445 -0.6445 -0.1919 -0.1919 4.0294 4.0294 4.5510 4.5510 5.4689 5.4689 5.9533 5.9533 7.6931 7.6931 8.0788 8.0788 9.9172 9.9172 10.2409 10.2409 12.5590 12.5590 13.2014 13.2014 13.8809 13.8809 14.5083 14.5083 14.5174 14.5174 14.8454 14.8454 18.7749 18.7749 19.4935 19.4935 19.6501 19.6501 20.2668 20.2668 k =-0.5000 0.2952 0.0577 ( 878 PWs) bands (ev): -0.6584 -0.6584 -0.2059 -0.2059 4.0156 4.0156 4.5371 4.5371 5.6561 5.6561 6.1515 6.1515 7.4781 7.4781 7.8528 7.8528 10.0632 10.0632 10.3590 10.3590 12.3877 12.3877 13.0775 13.0775 13.8679 13.8679 14.4818 14.4818 14.5008 14.5008 14.8342 14.8342 18.7867 18.7867 19.5988 19.5988 19.7103 19.7103 20.2203 20.2203 k =-0.5000 0.2952 0.0433 ( 874 PWs) bands (ev): -0.6693 -0.6693 -0.2167 -0.2167 4.0048 4.0048 4.5263 4.5263 5.8398 5.8398 6.3527 6.3527 7.2728 7.2728 7.6301 7.6301 10.1947 10.1947 10.4602 10.4602 12.2375 12.2375 12.9717 12.9717 13.8580 13.8580 14.4597 14.4597 14.4909 14.4909 14.8256 14.8256 18.7951 18.7951 19.6968 19.6968 19.7607 19.7607 20.1698 20.1698 k =-0.5000 0.2952 0.0289 ( 874 PWs) bands (ev): -0.6770 -0.6770 -0.2245 -0.2245 3.9971 3.9971 4.5185 4.5185 6.0128 6.0128 6.5566 6.5566 7.0845 7.0845 7.4108 7.4108 10.3012 10.3012 10.5386 10.5386 12.1166 12.1166 12.8888 12.8888 13.8508 13.8508 14.4441 14.4441 14.4841 14.4841 14.8194 14.8194 18.8006 18.8006 19.7805 19.7805 19.8023 19.8023 20.1157 20.1157 k =-0.5000 0.2952 0.0144 ( 872 PWs) bands (ev): -0.6817 -0.6817 -0.2291 -0.2291 3.9925 3.9925 4.5139 4.5139 6.1549 6.1549 6.7620 6.7620 6.9333 6.9333 7.1959 7.1959 10.3725 10.3725 10.5891 10.5891 12.0366 12.0366 12.8364 12.8364 13.8467 13.8467 14.4351 14.4351 14.4797 14.4797 14.8157 14.8157 18.8034 18.8034 19.8139 19.8139 19.8669 19.8669 20.0617 20.0617 k =-0.5000 0.2952 0.0000 ( 868 PWs) bands (ev): -0.6831 -0.6831 -0.2306 -0.2306 3.9910 3.9910 4.5123 4.5123 6.2167 6.2167 6.8684 6.8684 6.9351 6.9351 7.0209 7.0209 10.3978 10.3978 10.6064 10.6064 12.0083 12.0083 12.8181 12.8181 13.8453 13.8453 14.4320 14.4320 14.4785 14.4785 14.8144 14.8144 18.8044 18.8044 19.8220 19.8220 19.9051 19.9051 20.0314 20.0314 k = 0.0000 0.0000 0.4906 ( 868 PWs) bands (ev): -1.1867 -1.1867 -1.1867 -1.1867 7.9705 7.9705 7.9705 7.9705 8.3047 8.3047 8.3047 8.3047 8.7673 8.7673 8.7673 8.7673 8.8149 8.8149 8.8149 8.8149 9.1204 9.1204 9.1204 9.1204 9.2505 9.2505 9.2505 9.2505 13.2146 13.2146 13.2146 13.2146 22.1158 22.1158 22.1158 22.1158 22.3992 22.3992 22.3992 22.3992 k =-0.0125 0.0074 0.4906 ( 864 PWs) bands (ev): -1.1851 -1.1851 -1.1851 -1.1851 7.9394 7.9394 7.9539 7.9539 8.2939 8.2939 8.3123 8.3123 8.6464 8.6464 8.6562 8.6562 8.8017 8.8017 8.8137 8.8137 9.2471 9.2471 9.2485 9.2485 9.2807 9.2807 9.2838 9.2838 13.2165 13.2165 13.2165 13.2165 22.0700 22.0700 22.0735 22.0735 22.4186 22.4186 22.4206 22.4206 k =-0.0250 0.0148 0.4906 ( 868 PWs) bands (ev): -1.1804 -1.1804 -1.1804 -1.1804 7.8740 7.8740 7.8966 7.8966 8.2661 8.2661 8.2886 8.2886 8.4401 8.4401 8.4521 8.4521 8.8278 8.8278 8.8346 8.8346 9.3319 9.3319 9.3377 9.3377 9.4904 9.4904 9.4911 9.4911 13.2211 13.2211 13.2212 13.2212 21.9648 21.9648 21.9698 21.9698 22.4397 22.4397 22.4427 22.4427 k =-0.0375 0.0221 0.4906 ( 868 PWs) bands (ev): -1.1726 -1.1726 -1.1726 -1.1726 7.7909 7.7909 7.8165 7.8165 8.1473 8.1473 8.1526 8.1526 8.2880 8.2880 8.3175 8.3175 8.8872 8.8872 8.8882 8.8882 9.4232 9.4232 9.4315 9.4315 9.7398 9.7398 9.7403 9.7403 13.2290 13.2290 13.2291 13.2291 21.8324 21.8324 21.8381 21.8381 22.4310 22.4310 22.4354 22.4354 k =-0.0500 0.0295 0.4906 ( 868 PWs) bands (ev): -1.1617 -1.1617 -1.1617 -1.1617 7.6989 7.6989 7.7256 7.7256 7.9313 7.9313 7.9331 7.9331 8.2082 8.2082 8.2387 8.2387 8.9713 8.9713 8.9759 8.9759 9.5317 9.5317 9.5420 9.5420 9.9974 9.9974 9.9977 9.9977 13.2400 13.2400 13.2401 13.2401 21.6846 21.6846 21.6906 21.6906 22.3877 22.3877 22.3939 22.3939 k =-0.0625 0.0369 0.4906 ( 864 PWs) bands (ev): -1.1476 -1.1476 -1.1476 -1.1476 7.6017 7.6017 7.6284 7.6284 7.7029 7.7029 7.7044 7.7044 8.1283 8.1283 8.1564 8.1564 9.0755 9.0755 9.0848 9.0848 9.6521 9.6521 9.6641 9.6641 10.2603 10.2603 10.2605 10.2605 13.2544 13.2544 13.2546 13.2546 21.5269 21.5269 21.5330 21.5330 22.3211 22.3211 22.3284 22.3284 k =-0.0750 0.0443 0.4906 ( 860 PWs) bands (ev): -1.1305 -1.1305 -1.1304 -1.1304 7.4607 7.4607 7.4649 7.4649 7.5180 7.5180 7.5388 7.5388 8.0425 8.0425 8.0682 8.0682 9.1937 9.1937 9.2066 9.2066 9.7810 9.7810 9.7943 9.7943 10.5269 10.5269 10.5270 10.5270 13.2718 13.2718 13.2720 13.2720 21.3619 21.3619 21.3681 21.3681 22.2383 22.2383 22.2459 22.2459 k =-0.0875 0.0517 0.4906 ( 864 PWs) bands (ev): -1.1102 -1.1102 -1.1101 -1.1101 7.2363 7.2363 7.2370 7.2370 7.4165 7.4165 7.4402 7.4402 7.9533 7.9533 7.9770 7.9770 9.3215 9.3215 9.3371 9.3371 9.9160 9.9160 9.9306 9.9306 10.7969 10.7969 10.7969 10.7969 13.2915 13.2915 13.2918 13.2918 21.1874 21.1874 21.1936 21.1936 22.1474 22.1474 22.1546 22.1546 k =-0.1000 0.0590 0.4906 ( 860 PWs) bands (ev): -1.0865 -1.0865 -1.0865 -1.0865 7.0095 7.0095 7.0097 7.0097 7.3210 7.3210 7.3444 7.3444 7.8629 7.8629 7.8850 7.8850 9.4571 9.4571 9.4748 9.4748 10.0568 10.0568 10.0724 10.0724 11.0705 11.0705 11.0706 11.0706 13.3144 13.3144 13.3147 13.3147 21.0117 21.0117 21.0180 21.0180 22.0512 22.0512 22.0575 22.0575 k =-0.1125 0.0664 0.4906 ( 864 PWs) bands (ev): -1.0600 -1.0600 -1.0599 -1.0599 6.7850 6.7850 6.7850 6.7850 7.2274 7.2274 7.2502 7.2502 7.7721 7.7721 7.7928 7.7928 9.5985 9.5985 9.6181 9.6181 10.2021 10.2021 10.2187 10.2187 11.3465 11.3465 11.3467 11.3467 13.3413 13.3413 13.3416 13.3416 20.8309 20.8309 20.8373 20.8373 21.9554 21.9554 21.9606 21.9606 k =-0.1250 0.0738 0.4906 ( 868 PWs) bands (ev): -1.0303 -1.0303 -1.0303 -1.0303 6.5629 6.5629 6.5629 6.5629 7.1366 7.1366 7.1588 7.1588 7.6826 7.6826 7.7021 7.7021 9.7450 9.7450 9.7661 9.7661 10.3512 10.3512 10.3688 10.3688 11.6253 11.6253 11.6256 11.6256 13.3715 13.3715 13.3719 13.3719 20.6485 20.6485 20.6549 20.6549 21.8602 21.8602 21.8640 21.8640 k =-0.1375 0.0812 0.4906 ( 870 PWs) bands (ev): -0.9975 -0.9975 -0.9975 -0.9975 6.3432 6.3432 6.3432 6.3432 7.0483 7.0483 7.0698 7.0698 7.5949 7.5949 7.6133 7.6133 9.8963 9.8963 9.9187 9.9187 10.5048 10.5048 10.5232 10.5232 11.9067 11.9067 11.9070 11.9070 13.4057 13.4057 13.4060 13.4060 20.4649 20.4649 20.4715 20.4715 21.7663 21.7663 21.7687 21.7687 k =-0.1500 0.0886 0.4906 ( 868 PWs) bands (ev): -0.9616 -0.9616 -0.9615 -0.9615 6.1273 6.1273 6.1274 6.1274 6.9627 6.9627 6.9835 6.9835 7.5093 7.5093 7.5269 7.5269 10.0515 10.0515 10.0751 10.0751 10.6618 10.6618 10.6811 10.6811 12.1905 12.1905 12.1909 12.1909 13.4430 13.4430 13.4434 13.4434 20.2806 20.2806 20.2872 20.2872 21.6747 21.6747 21.6756 21.6756 k =-0.1625 0.0959 0.4906 ( 872 PWs) bands (ev): -0.9226 -0.9226 -0.9225 -0.9225 5.9143 5.9143 5.9143 5.9143 6.8797 6.8797 6.8997 6.8997 7.4260 7.4260 7.4427 7.4427 10.2103 10.2103 10.2349 10.2349 10.8222 10.8222 10.8424 10.8424 12.4759 12.4759 12.4765 12.4765 13.4842 13.4842 13.4847 13.4847 20.0942 20.0942 20.1010 20.1010 21.5837 21.5837 21.5844 21.5844 k =-0.1750 0.1033 0.4906 ( 872 PWs) bands (ev): -0.8804 -0.8804 -0.8803 -0.8803 5.7044 5.7044 5.7044 5.7044 6.7994 6.7994 6.8187 6.8187 7.3453 7.3453 7.3611 7.3611 10.3728 10.3728 10.3985 10.3985 10.9858 10.9858 11.0070 11.0070 12.7622 12.7622 12.7630 12.7630 13.5303 13.5303 13.5308 13.5308 19.9097 19.9097 19.9167 19.9167 21.4948 21.4948 21.4974 21.4974 k =-0.1875 0.1107 0.4906 ( 872 PWs) bands (ev): -0.8352 -0.8352 -0.8351 -0.8351 5.4973 5.4973 5.4974 5.4974 6.7220 6.7220 6.7406 6.7406 7.2671 7.2671 7.2822 7.2822 10.5390 10.5390 10.5657 10.5657 11.1532 11.1532 11.1753 11.1753 13.0466 13.0466 13.0474 13.0474 13.5835 13.5835 13.5841 13.5841 19.7250 19.7250 19.7322 19.7322 21.4082 21.4082 21.4129 21.4129 k =-0.2000 0.1181 0.4906 ( 876 PWs) bands (ev): -0.7868 -0.7868 -0.7867 -0.7867 5.2936 5.2936 5.2937 5.2937 6.6473 6.6473 6.6652 6.6652 7.1917 7.1917 7.2061 7.2061 10.7083 10.7083 10.7360 10.7360 11.3226 11.3226 11.3457 11.3457 13.3205 13.3205 13.3214 13.3214 13.6529 13.6529 13.6536 13.6536 19.5412 19.5412 19.5485 19.5485 21.3227 21.3227 21.3298 21.3298 k =-0.2125 0.1255 0.4906 ( 876 PWs) bands (ev): -0.7353 -0.7353 -0.7352 -0.7352 5.0931 5.0931 5.0931 5.0931 6.5757 6.5757 6.5928 6.5928 7.1191 7.1191 7.1328 7.1328 10.8809 10.8809 10.9095 10.9095 11.4953 11.4953 11.5194 11.5194 13.5428 13.5428 13.5434 13.5434 13.7793 13.7793 13.7805 13.7805 19.3597 19.3597 19.3672 19.3672 21.2380 21.2380 21.2481 21.2481 k =-0.2250 0.1328 0.4906 ( 880 PWs) bands (ev): -0.6807 -0.6807 -0.6806 -0.6806 4.8957 4.8957 4.8958 4.8958 6.5069 6.5069 6.5234 6.5234 7.0494 7.0494 7.0624 7.0624 11.0565 11.0565 11.0861 11.0861 11.6706 11.6706 11.6957 11.6957 13.6623 13.6623 13.6626 13.6626 14.0136 14.0136 14.0151 14.0151 19.1795 19.1795 19.1873 19.1873 21.1522 21.1522 21.1665 21.1665 k =-0.2375 0.1402 0.4906 ( 880 PWs) bands (ev): -0.6230 -0.6230 -0.6229 -0.6229 4.7015 4.7015 4.7016 4.7016 6.4412 6.4412 6.4569 6.4569 6.9826 6.9826 6.9950 6.9950 11.2354 11.2354 11.2659 11.2659 11.8487 11.8487 11.8750 11.8750 13.7382 13.7382 13.7385 13.7385 14.2964 14.2964 14.2982 14.2982 19.0014 19.0014 19.0093 19.0093 21.0635 21.0635 21.0840 21.0840 k =-0.2500 0.1476 0.4906 ( 880 PWs) bands (ev): -0.5622 -0.5622 -0.5621 -0.5621 4.5105 4.5105 4.5106 4.5106 6.3785 6.3785 6.3935 6.3935 6.9188 6.9188 6.9306 6.9306 11.4173 11.4173 11.4488 11.4488 12.0293 12.0293 12.0568 12.0568 13.8057 13.8057 13.8061 13.8061 14.5922 14.5922 14.5943 14.5943 18.8252 18.8252 18.8334 18.8334 20.9662 20.9662 20.9962 20.9962 k =-0.2625 0.1550 0.4906 ( 880 PWs) bands (ev): -0.4983 -0.4983 -0.4981 -0.4981 4.3227 4.3227 4.3228 4.3228 6.3188 6.3188 6.3330 6.3330 6.8580 6.8580 6.8691 6.8691 11.6020 11.6020 11.6346 11.6346 12.2124 12.2124 12.2412 12.2412 13.8725 13.8725 13.8729 13.8729 14.8930 14.8930 14.8955 14.8955 18.6512 18.6512 18.6596 18.6596 20.8476 20.8476 20.8926 20.8926 k =-0.2750 0.1624 0.4906 ( 880 PWs) bands (ev): -0.4312 -0.4312 -0.4311 -0.4311 4.1382 4.1382 4.1383 4.1383 6.2621 6.2621 6.2756 6.2756 6.8003 6.8003 6.8108 6.8108 11.7897 11.7897 11.8234 11.8234 12.3977 12.3977 12.4280 12.4280 13.9405 13.9405 13.9409 13.9409 15.1965 15.1965 15.1992 15.1992 18.4795 18.4795 18.4882 18.4882 20.6857 20.6857 20.7393 20.7393 k =-0.2875 0.1697 0.4906 ( 878 PWs) bands (ev): -0.3611 -0.3611 -0.3609 -0.3609 3.9567 3.9567 3.9568 3.9568 6.2085 6.2085 6.2213 6.2213 6.7456 6.7456 6.7555 6.7555 11.9806 11.9806 12.0154 12.0154 12.5862 12.5862 12.6179 12.6179 14.0103 14.0103 14.0107 14.0107 15.5026 15.5026 15.5058 15.5058 18.3105 18.3105 18.3194 18.3194 20.4734 20.4734 20.5153 20.5153 k =-0.3000 0.1771 0.4906 ( 878 PWs) bands (ev): -0.2878 -0.2878 -0.2877 -0.2877 3.7787 3.7787 3.7788 3.7788 6.1578 6.1578 6.1699 6.1699 6.6939 6.6939 6.7032 6.7032 12.1737 12.1737 12.2097 12.2097 12.7755 12.7755 12.8090 12.8090 14.0828 14.0828 14.0832 14.0832 15.8074 15.8074 15.8111 15.8111 18.1446 18.1446 18.1538 18.1538 20.2338 20.2338 20.2646 20.2646 k =-0.3125 0.1845 0.4906 ( 880 PWs) bands (ev): -0.2116 -0.2116 -0.2114 -0.2114 3.6039 3.6039 3.6039 3.6039 6.1102 6.1102 6.1215 6.1215 6.6454 6.6454 6.6541 6.6541 12.3692 12.3692 12.4067 12.4067 12.9662 12.9662 13.0018 13.0018 14.1575 14.1575 14.1579 14.1579 16.1101 16.1101 16.1142 16.1142 17.9806 17.9806 17.9900 17.9900 19.9857 19.9857 20.0097 20.0097 k =-0.3250 0.1919 0.4906 ( 880 PWs) bands (ev): -0.1323 -0.1323 -0.1321 -0.1321 3.4324 3.4324 3.4325 3.4325 6.0657 6.0657 6.0763 6.0763 6.6000 6.6000 6.6081 6.6081 12.5671 12.5671 12.6062 12.6062 13.1583 13.1583 13.1962 13.1962 14.2350 14.2350 14.2353 14.2353 16.4088 16.4088 16.4135 16.4135 17.8194 17.8194 17.8291 17.8291 19.7380 19.7380 19.7577 19.7577 k =-0.3375 0.1993 0.4906 ( 884 PWs) bands (ev): -0.0500 -0.0500 -0.0498 -0.0498 3.2642 3.2642 3.2643 3.2643 6.0241 6.0241 6.0339 6.0339 6.5574 6.5574 6.5650 6.5650 12.7669 12.7669 12.8078 12.8078 13.3510 13.3510 13.3917 13.3917 14.3144 14.3144 14.3146 14.3146 16.6999 16.6999 16.7050 16.7050 17.6607 17.6607 17.6706 17.6706 19.4962 19.4962 19.5128 19.5128 k =-0.3500 0.2066 0.4906 ( 884 PWs) bands (ev): 0.0353 0.0353 0.0354 0.0354 3.0994 3.0994 3.0995 3.0995 5.9858 5.9858 5.9949 5.9949 6.5182 6.5182 6.5252 6.5252 12.9690 12.9690 13.0120 13.0120 13.5444 13.5444 13.5882 13.5882 14.3970 14.3970 14.3973 14.3973 16.9771 16.9771 16.9824 16.9824 17.5056 17.5056 17.5159 17.5159 19.2663 19.2663 19.2800 19.2800 k =-0.3625 0.2140 0.4906 ( 888 PWs) bands (ev): 0.1235 0.1235 0.1237 0.1237 2.9380 2.9380 2.9382 2.9382 5.9505 5.9505 5.9589 5.9589 6.4822 6.4822 6.4885 6.4885 13.1727 13.1727 13.2181 13.2181 13.7372 13.7372 13.7847 13.7847 14.4818 14.4818 14.4820 14.4820 17.2263 17.2263 17.2311 17.2311 17.3548 17.3548 17.3654 17.3654 19.0570 19.0570 19.0666 19.0666 k =-0.3750 0.2214 0.4906 ( 888 PWs) bands (ev): 0.2146 0.2146 0.2148 0.2148 2.7802 2.7802 2.7803 2.7803 5.9184 5.9184 5.9260 5.9260 6.4492 6.4492 6.4550 6.4550 13.3776 13.3776 13.4258 13.4258 13.9289 13.9289 13.9808 13.9808 14.5699 14.5699 14.5700 14.5700 17.2038 17.2038 17.2137 17.2137 17.4345 17.4345 17.4355 17.4355 18.8829 18.8829 18.8851 18.8851 k =-0.3875 0.2288 0.4906 ( 888 PWs) bands (ev): 0.3085 0.3085 0.3086 0.3086 2.6258 2.6258 2.6260 2.6260 5.8894 5.8894 5.8962 5.8962 6.4195 6.4195 6.4247 6.4247 13.5832 13.5832 13.6349 13.6349 14.1177 14.1177 14.1751 14.1751 14.6611 14.6611 14.6612 14.6612 17.0591 17.0591 17.0691 17.0691 17.5515 17.5515 17.5571 17.5571 18.7451 18.7451 18.7560 18.7560 k =-0.4000 0.2362 0.4906 ( 888 PWs) bands (ev): 0.4050 0.4050 0.4051 0.4051 2.4752 2.4752 2.4754 2.4754 5.8634 5.8634 5.8695 5.8695 6.3929 6.3929 6.3975 6.3975 13.7885 13.7885 13.8445 13.8445 14.3015 14.3015 14.3656 14.3656 14.7559 14.7559 14.7562 14.7562 16.9178 16.9178 16.9273 16.9273 17.5535 17.5535 17.5691 17.5691 18.6292 18.6292 18.6546 18.6546 k =-0.4125 0.2435 0.4906 ( 886 PWs) bands (ev): 0.5039 0.5039 0.5041 0.5041 2.3286 2.3286 2.3287 2.3287 5.8407 5.8407 5.8460 5.8460 6.3694 6.3694 6.3735 6.3735 13.9925 13.9925 14.0538 14.0538 14.4770 14.4770 14.5495 14.5495 14.8560 14.8560 14.8566 14.8566 16.7803 16.7803 16.7887 16.7887 17.4564 17.4564 17.4819 17.4819 18.4954 18.4954 18.5278 18.5278 k =-0.4250 0.2509 0.4906 ( 890 PWs) bands (ev): 0.6049 0.6049 0.6050 0.6050 2.1860 2.1860 2.1861 2.1861 5.8209 5.8209 5.8255 5.8255 6.3491 6.3491 6.3526 6.3526 14.1929 14.1929 14.2608 14.2608 14.6392 14.6392 14.7210 14.7210 14.9644 14.9644 14.9646 14.9646 16.6457 16.6457 16.6521 16.6521 17.3015 17.3015 17.3357 17.3357 18.3373 18.3373 18.3707 18.3707 k =-0.4375 0.2583 0.4906 ( 886 PWs) bands (ev): 0.7074 0.7074 0.7076 0.7076 2.0485 2.0485 2.0486 2.0486 5.8044 5.8044 5.8082 5.8082 6.3321 6.3321 6.3350 6.3350 14.3881 14.3881 14.4645 14.4645 14.7832 14.7832 14.8743 14.8743 15.0838 15.0838 15.0862 15.0862 16.5152 16.5152 16.5182 16.5182 17.1236 17.1236 17.1660 17.1660 18.1733 18.1733 18.2059 18.2059 k =-0.4500 0.2657 0.4906 ( 892 PWs) bands (ev): 0.8103 0.8103 0.8104 0.8104 1.9169 1.9169 1.9170 1.9170 5.7908 5.7908 5.7939 5.7939 6.3181 6.3181 6.3204 6.3204 14.5689 14.5689 14.6550 14.6550 14.9033 14.9033 15.0016 15.0016 15.2146 15.2146 15.2224 15.2224 16.3836 16.3836 16.3856 16.3856 16.9428 16.9428 16.9926 16.9926 18.0119 18.0119 18.0423 18.0423 k =-0.4625 0.2731 0.4906 ( 888 PWs) bands (ev): 0.9113 0.9113 0.9114 0.9114 1.7936 1.7936 1.7938 1.7938 5.7805 5.7805 5.7828 5.7828 6.3073 6.3073 6.3090 6.3090 14.7312 14.7312 14.8239 14.8239 15.0053 15.0053 15.1077 15.1077 15.3557 15.3557 15.3674 15.3674 16.2470 16.2470 16.2552 16.2552 16.7778 16.7778 16.8321 16.8321 17.8742 17.8742 17.9007 17.9007 k =-0.4750 0.2804 0.4906 ( 888 PWs) bands (ev): 1.0055 1.0055 1.0056 1.0056 1.6836 1.6836 1.6837 1.6837 5.7732 5.7732 5.7747 5.7747 6.2997 6.2997 6.3008 6.3008 14.8628 14.8628 14.9448 14.9448 15.1023 15.1023 15.1925 15.1925 15.5014 15.5014 15.5116 15.5116 16.1049 16.1049 16.1176 16.1176 16.6474 16.6474 16.6977 16.6977 17.7664 17.7664 17.7866 17.7866 k =-0.4875 0.2878 0.4906 ( 884 PWs) bands (ev): 1.0807 1.0807 1.0808 1.0808 1.5989 1.5989 1.5990 1.5990 5.7690 5.7690 5.7698 5.7698 6.2952 6.2952 6.2958 6.2958 14.9544 14.9544 15.0005 15.0005 15.1933 15.1933 15.2450 15.2450 15.6526 15.6526 15.6559 15.6559 15.9570 15.9570 15.9690 15.9690 16.5721 16.5721 16.6035 16.6035 17.6992 17.6992 17.7103 17.7103 k =-0.5000 0.2952 0.4906 ( 880 PWs) bands (ev): 1.1120 1.1120 1.1120 1.1120 1.5645 1.5645 1.5645 1.5645 5.7678 5.7678 5.7678 5.7678 6.2940 6.2940 6.2940 6.2940 15.0013 15.0013 15.0013 15.0013 15.2479 15.2479 15.2479 15.2479 15.7895 15.7895 15.7895 15.7895 15.8267 15.8267 15.8267 15.8267 16.5580 16.5580 16.5580 16.5580 17.6818 17.6818 17.6818 17.6818 Writing output data file Ge.save init_run : 0.03s CPU 0.15s WALL ( 1 calls) electrons : 66.66s CPU 68.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 66.65s CPU 68.50s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 412 calls) cegterg : 60.58s CPU 62.09s WALL ( 494 calls) Called by sum_band: Called by *egterg: h_psi : 24.20s CPU 25.19s WALL ( 7801 calls) s_psi : 1.45s CPU 1.39s WALL ( 7801 calls) g_psi : 0.04s CPU 0.05s WALL ( 6895 calls) cdiaghg : 34.89s CPU 35.45s WALL ( 7307 calls) cegterg:over : 1.72s CPU 1.89s WALL ( 6895 calls) cegterg:upda : 1.17s CPU 1.15s WALL ( 6895 calls) cegterg:last : 0.74s CPU 0.72s WALL ( 1328 calls) cdiaghg:chol : 1.72s CPU 1.73s WALL ( 7307 calls) cdiaghg:inve : 1.07s CPU 1.01s WALL ( 7307 calls) cdiaghg:para : 2.03s CPU 2.03s WALL ( 14614 calls) Called by h_psi: h_psi:vloc : 20.63s CPU 21.34s WALL ( 7801 calls) h_psi:vnl : 3.54s CPU 3.81s WALL ( 7801 calls) add_vuspsi : 1.35s CPU 1.52s WALL ( 7801 calls) General routines calbec : 2.18s CPU 2.27s WALL ( 7801 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 19.60s CPU 20.32s WALL ( 694284 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.09s WALL ( 824 calls) Parallel routines fft_scatter : 10.84s CPU 11.45s WALL ( 694307 calls) PWSCF : 1m15.16s CPU 1m26.89s WALL This run was terminated on: 18:54:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=