Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:29:38 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./H4CN.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 93 52 15 3392 1428 217 Max 94 53 16 3397 1442 220 Sum 3381 1903 545 122219 51615 7881 bravais-lattice index = 14 lattice parameter (alat) = 13.5777 a.u. unit-cell volume = 1224.5001 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.577681 celldm(2)= 0.705637 celldm(3)= 0.765623 celldm(4)= 0.424357 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.705637 0.000000 ) a(3) = ( 0.000000 0.324898 0.693267 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.417160 -0.664148 ) b(3) = ( 0.000000 0.000000 1.442445 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.1624489 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466337 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.1624489 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466337 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 261 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 2) = ( 0.0000000 0.0000000 0.0225382), wk = 0.0038314 k( 3) = ( 0.0000000 0.0000000 0.0450764), wk = 0.0038314 k( 4) = ( 0.0000000 0.0000000 0.0676146), wk = 0.0038314 k( 5) = ( 0.0000000 0.0000000 0.0901528), wk = 0.0038314 k( 6) = ( 0.0000000 0.0000000 0.1126910), wk = 0.0038314 k( 7) = ( 0.0000000 0.0000000 0.1352292), wk = 0.0038314 k( 8) = ( 0.0000000 0.0000000 0.1577674), wk = 0.0038314 k( 9) = ( 0.0000000 0.0000000 0.1803056), wk = 0.0038314 k( 10) = ( 0.0000000 0.0000000 0.2028438), wk = 0.0038314 k( 11) = ( 0.0000000 0.0000000 0.2253820), wk = 0.0038314 k( 12) = ( 0.0000000 0.0000000 0.2479202), wk = 0.0038314 k( 13) = ( 0.0000000 0.0000000 0.2704584), wk = 0.0038314 k( 14) = ( 0.0000000 0.0000000 0.2929966), wk = 0.0038314 k( 15) = ( 0.0000000 0.0000000 0.3155348), wk = 0.0038314 k( 16) = ( 0.0000000 0.0000000 0.3380730), wk = 0.0038314 k( 17) = ( 0.0000000 0.0000000 0.3606112), wk = 0.0038314 k( 18) = ( 0.0000000 0.0000000 0.3831494), wk = 0.0038314 k( 19) = ( 0.0000000 0.0000000 0.4056876), wk = 0.0038314 k( 20) = ( 0.0000000 0.0000000 0.4282258), wk = 0.0038314 k( 21) = ( 0.0000000 0.0000000 0.4507640), wk = 0.0038314 k( 22) = ( 0.0000000 0.0000000 0.4733022), wk = 0.0038314 k( 23) = ( 0.0000000 0.0000000 0.4958404), wk = 0.0038314 k( 24) = ( 0.0000000 0.0000000 0.5183786), wk = 0.0038314 k( 25) = ( 0.0000000 0.0000000 0.5409168), wk = 0.0038314 k( 26) = ( 0.0000000 0.0000000 0.5634550), wk = 0.0038314 k( 27) = ( 0.0000000 0.0000000 0.5859932), wk = 0.0038314 k( 28) = ( 0.0000000 0.0000000 0.6085314), wk = 0.0038314 k( 29) = ( 0.0000000 0.0000000 0.6310696), wk = 0.0038314 k( 30) = ( 0.0000000 0.0000000 0.6536078), wk = 0.0038314 k( 31) = ( 0.0000000 0.0000000 0.6761460), wk = 0.0038314 k( 32) = ( 0.0000000 0.0000000 0.6986842), wk = 0.0038314 k( 33) = ( 0.0000000 0.0000000 0.7212224), wk = 0.0038314 k( 34) = ( 0.0000000 0.0000000 0.7212224), wk = 0.0038314 k( 35) = ( 0.0000000 0.0219253 0.7212224), wk = 0.0038314 k( 36) = ( 0.0000000 0.0438506 0.7212224), wk = 0.0038314 k( 37) = ( 0.0000000 0.0657758 0.7212224), wk = 0.0038314 k( 38) = ( 0.0000000 0.0877011 0.7212224), wk = 0.0038314 k( 39) = ( 0.0000000 0.1096264 0.7212224), wk = 0.0038314 k( 40) = ( 0.0000000 0.1315516 0.7212224), wk = 0.0038314 k( 41) = ( 0.0000000 0.1534769 0.7212224), wk = 0.0038314 k( 42) = ( 0.0000000 0.1754022 0.7212224), wk = 0.0038314 k( 43) = ( 0.0000000 0.1973275 0.7212224), wk = 0.0038314 k( 44) = ( 0.0000000 0.2192527 0.7212224), wk = 0.0038314 k( 45) = ( 0.0000000 0.2411780 0.7212224), wk = 0.0038314 k( 46) = ( 0.0000000 0.2631033 0.7212224), wk = 0.0038314 k( 47) = ( 0.0000000 0.2850286 0.7212224), wk = 0.0038314 k( 48) = ( 0.0000000 0.3069538 0.7212224), wk = 0.0038314 k( 49) = ( 0.0000000 0.3288791 0.7212224), wk = 0.0038314 k( 50) = ( 0.0000000 0.3508044 0.7212224), wk = 0.0038314 k( 51) = ( 0.0000000 0.3727297 0.7212224), wk = 0.0038314 k( 52) = ( 0.0000000 0.3946549 0.7212224), wk = 0.0038314 k( 53) = ( 0.0000000 0.4165802 0.7212224), wk = 0.0038314 k( 54) = ( 0.0000000 0.4385055 0.7212224), wk = 0.0038314 k( 55) = ( 0.0000000 0.4604308 0.7212224), wk = 0.0038314 k( 56) = ( 0.0000000 0.4823560 0.7212224), wk = 0.0038314 k( 57) = ( 0.0000000 0.5042813 0.7212224), wk = 0.0038314 k( 58) = ( 0.0000000 0.5262066 0.7212224), wk = 0.0038314 k( 59) = ( 0.0000000 0.5262066 0.7212224), wk = 0.0038314 k( 60) = ( 0.0000000 0.5369344 0.7016886), wk = 0.0038314 k( 61) = ( 0.0000000 0.5476623 0.6821549), wk = 0.0038314 k( 62) = ( 0.0000000 0.5583901 0.6626211), wk = 0.0038314 k( 63) = ( 0.0000000 0.5691179 0.6430873), wk = 0.0038314 k( 64) = ( 0.0000000 0.5798458 0.6235536), wk = 0.0038314 k( 65) = ( 0.0000000 0.5905736 0.6040198), wk = 0.0038314 k( 66) = ( 0.0000000 0.6013015 0.5844861), wk = 0.0038314 k( 67) = ( 0.0000000 0.6120293 0.5649523), wk = 0.0038314 k( 68) = ( 0.0000000 0.6227572 0.5454186), wk = 0.0038314 k( 69) = ( 0.0000000 0.6334850 0.5258848), wk = 0.0038314 k( 70) = ( 0.0000000 0.6442128 0.5063510), wk = 0.0038314 k( 71) = ( 0.0000000 0.6549407 0.4868173), wk = 0.0038314 k( 72) = ( 0.0000000 0.6656685 0.4672835), wk = 0.0038314 k( 73) = ( 0.0000000 0.6763964 0.4477498), wk = 0.0038314 k( 74) = ( 0.0000000 0.6871242 0.4282160), wk = 0.0038314 k( 75) = ( 0.0000000 0.6978520 0.4086823), wk = 0.0038314 k( 76) = ( 0.0000000 0.7085799 0.3891485), wk = 0.0038314 k( 77) = ( 0.0000000 0.7085799 0.3891485), wk = 0.0038314 k( 78) = ( 0.0227273 0.7085799 0.3891485), wk = 0.0038314 k( 79) = ( 0.0454546 0.7085799 0.3891485), wk = 0.0038314 k( 80) = ( 0.0681818 0.7085799 0.3891485), wk = 0.0038314 k( 81) = ( 0.0909091 0.7085799 0.3891485), wk = 0.0038314 k( 82) = ( 0.1136364 0.7085799 0.3891485), wk = 0.0038314 k( 83) = ( 0.1363636 0.7085799 0.3891485), wk = 0.0038314 k( 84) = ( 0.1590909 0.7085799 0.3891485), wk = 0.0038314 k( 85) = ( 0.1818182 0.7085799 0.3891485), wk = 0.0038314 k( 86) = ( 0.2045454 0.7085799 0.3891485), wk = 0.0038314 k( 87) = ( 0.2272727 0.7085799 0.3891485), wk = 0.0038314 k( 88) = ( 0.2500000 0.7085799 0.3891485), wk = 0.0038314 k( 89) = ( 0.2727273 0.7085799 0.3891485), wk = 0.0038314 k( 90) = ( 0.2954545 0.7085799 0.3891485), wk = 0.0038314 k( 91) = ( 0.3181818 0.7085799 0.3891485), wk = 0.0038314 k( 92) = ( 0.3409091 0.7085799 0.3891485), wk = 0.0038314 k( 93) = ( 0.3636364 0.7085799 0.3891485), wk = 0.0038314 k( 94) = ( 0.3863636 0.7085799 0.3891485), wk = 0.0038314 k( 95) = ( 0.4090909 0.7085799 0.3891485), wk = 0.0038314 k( 96) = ( 0.4318182 0.7085799 0.3891485), wk = 0.0038314 k( 97) = ( 0.4545455 0.7085799 0.3891485), wk = 0.0038314 k( 98) = ( 0.4772727 0.7085799 0.3891485), wk = 0.0038314 k( 99) = ( 0.5000000 0.7085799 0.3891485), wk = 0.0038314 k( 100) = ( 0.5000000 0.7085799 0.3891485), wk = 0.0038314 k( 101) = ( 0.5000000 0.7193077 0.3696147), wk = 0.0038314 k( 102) = ( 0.5000000 0.7300356 0.3500810), wk = 0.0038314 k( 103) = ( 0.5000000 0.7407634 0.3305472), wk = 0.0038314 k( 104) = ( 0.5000000 0.7514913 0.3110135), wk = 0.0038314 k( 105) = ( 0.5000000 0.7622191 0.2914797), wk = 0.0038314 k( 106) = ( 0.5000000 0.7729469 0.2719459), wk = 0.0038314 k( 107) = ( 0.5000000 0.7836748 0.2524122), wk = 0.0038314 k( 108) = ( 0.5000000 0.7944026 0.2328784), wk = 0.0038314 k( 109) = ( 0.5000000 0.8051305 0.2133447), wk = 0.0038314 k( 110) = ( 0.5000000 0.8158583 0.1938109), wk = 0.0038314 k( 111) = ( 0.5000000 0.8265861 0.1742771), wk = 0.0038314 k( 112) = ( 0.5000000 0.8373140 0.1547434), wk = 0.0038314 k( 113) = ( 0.5000000 0.8480418 0.1352096), wk = 0.0038314 k( 114) = ( 0.5000000 0.8587697 0.1156759), wk = 0.0038314 k( 115) = ( 0.5000000 0.8694975 0.0961421), wk = 0.0038314 k( 116) = ( 0.5000000 0.8802253 0.0766084), wk = 0.0038314 k( 117) = ( 0.5000000 0.8909532 0.0570746), wk = 0.0038314 k( 118) = ( 0.5000000 0.8909532 0.0570746), wk = 0.0038314 k( 119) = ( 0.5000000 0.8813546 0.0365931), wk = 0.0038314 k( 120) = ( 0.5000000 0.8717560 0.0161116), wk = 0.0038314 k( 121) = ( 0.5000000 0.8621574 -0.0043699), wk = 0.0038314 k( 122) = ( 0.5000000 0.8525588 -0.0248514), wk = 0.0038314 k( 123) = ( 0.5000000 0.8429602 -0.0453329), wk = 0.0038314 k( 124) = ( 0.5000000 0.8333616 -0.0658144), wk = 0.0038314 k( 125) = ( 0.5000000 0.8237630 -0.0862959), wk = 0.0038314 k( 126) = ( 0.5000000 0.8141644 -0.1067774), wk = 0.0038314 k( 127) = ( 0.5000000 0.8045658 -0.1272589), wk = 0.0038314 k( 128) = ( 0.5000000 0.7949672 -0.1477404), wk = 0.0038314 k( 129) = ( 0.5000000 0.7853686 -0.1682219), wk = 0.0038314 k( 130) = ( 0.5000000 0.7757700 -0.1887034), wk = 0.0038314 k( 131) = ( 0.5000000 0.7661715 -0.2091849), wk = 0.0038314 k( 132) = ( 0.5000000 0.7565729 -0.2296664), wk = 0.0038314 k( 133) = ( 0.5000000 0.7469743 -0.2501479), wk = 0.0038314 k( 134) = ( 0.5000000 0.7373757 -0.2706294), wk = 0.0038314 k( 135) = ( 0.5000000 0.7277771 -0.2911109), wk = 0.0038314 k( 136) = ( 0.5000000 0.7181785 -0.3115924), wk = 0.0038314 k( 137) = ( 0.5000000 0.7085799 -0.3320739), wk = 0.0038314 k( 138) = ( 0.5000000 0.7085799 -0.3320739), wk = 0.0038314 k( 139) = ( 0.4772727 0.7085799 -0.3320739), wk = 0.0038314 k( 140) = ( 0.4545455 0.7085799 -0.3320739), wk = 0.0038314 k( 141) = ( 0.4318182 0.7085799 -0.3320739), wk = 0.0038314 k( 142) = ( 0.4090909 0.7085799 -0.3320739), wk = 0.0038314 k( 143) = ( 0.3863636 0.7085799 -0.3320739), wk = 0.0038314 k( 144) = ( 0.3636364 0.7085799 -0.3320739), wk = 0.0038314 k( 145) = ( 0.3409091 0.7085799 -0.3320739), wk = 0.0038314 k( 146) = ( 0.3181818 0.7085799 -0.3320739), wk = 0.0038314 k( 147) = ( 0.2954545 0.7085799 -0.3320739), wk = 0.0038314 k( 148) = ( 0.2727273 0.7085799 -0.3320739), wk = 0.0038314 k( 149) = ( 0.2500000 0.7085799 -0.3320739), wk = 0.0038314 k( 150) = ( 0.2272727 0.7085799 -0.3320739), wk = 0.0038314 k( 151) = ( 0.2045454 0.7085799 -0.3320739), wk = 0.0038314 k( 152) = ( 0.1818182 0.7085799 -0.3320739), wk = 0.0038314 k( 153) = ( 0.1590909 0.7085799 -0.3320739), wk = 0.0038314 k( 154) = ( 0.1363636 0.7085799 -0.3320739), wk = 0.0038314 k( 155) = ( 0.1136364 0.7085799 -0.3320739), wk = 0.0038314 k( 156) = ( 0.0909091 0.7085799 -0.3320739), wk = 0.0038314 k( 157) = ( 0.0681818 0.7085799 -0.3320739), wk = 0.0038314 k( 158) = ( 0.0454546 0.7085799 -0.3320739), wk = 0.0038314 k( 159) = ( 0.0227273 0.7085799 -0.3320739), wk = 0.0038314 k( 160) = ( 0.0000000 0.7085799 -0.3320739), wk = 0.0038314 k( 161) = ( 0.0000000 0.7085799 -0.3320739), wk = 0.0038314 k( 162) = ( 0.0000000 0.7181785 -0.3115924), wk = 0.0038314 k( 163) = ( 0.0000000 0.7277771 -0.2911109), wk = 0.0038314 k( 164) = ( 0.0000000 0.7373757 -0.2706294), wk = 0.0038314 k( 165) = ( 0.0000000 0.7469743 -0.2501479), wk = 0.0038314 k( 166) = ( 0.0000000 0.7565729 -0.2296664), wk = 0.0038314 k( 167) = ( 0.0000000 0.7661715 -0.2091849), wk = 0.0038314 k( 168) = ( 0.0000000 0.7757700 -0.1887034), wk = 0.0038314 k( 169) = ( 0.0000000 0.7853686 -0.1682219), wk = 0.0038314 k( 170) = ( 0.0000000 0.7949672 -0.1477404), wk = 0.0038314 k( 171) = ( 0.0000000 0.8045658 -0.1272589), wk = 0.0038314 k( 172) = ( 0.0000000 0.8141644 -0.1067774), wk = 0.0038314 k( 173) = ( 0.0000000 0.8237630 -0.0862959), wk = 0.0038314 k( 174) = ( 0.0000000 0.8333616 -0.0658144), wk = 0.0038314 k( 175) = ( 0.0000000 0.8429602 -0.0453329), wk = 0.0038314 k( 176) = ( 0.0000000 0.8525588 -0.0248514), wk = 0.0038314 k( 177) = ( 0.0000000 0.8621574 -0.0043699), wk = 0.0038314 k( 178) = ( 0.0000000 0.8717560 0.0161116), wk = 0.0038314 k( 179) = ( 0.0000000 0.8813546 0.0365931), wk = 0.0038314 k( 180) = ( 0.0000000 0.8909532 0.0570746), wk = 0.0038314 k( 181) = ( 0.5000000 0.5262066 0.7212224), wk = 0.0038314 k( 182) = ( 0.5000000 0.5042813 0.7212224), wk = 0.0038314 k( 183) = ( 0.5000000 0.4823560 0.7212224), wk = 0.0038314 k( 184) = ( 0.5000000 0.4604308 0.7212224), wk = 0.0038314 k( 185) = ( 0.5000000 0.4385055 0.7212224), wk = 0.0038314 k( 186) = ( 0.5000000 0.4165802 0.7212224), wk = 0.0038314 k( 187) = ( 0.5000000 0.3946549 0.7212224), wk = 0.0038314 k( 188) = ( 0.5000000 0.3727297 0.7212224), wk = 0.0038314 k( 189) = ( 0.5000000 0.3508044 0.7212224), wk = 0.0038314 k( 190) = ( 0.5000000 0.3288791 0.7212224), wk = 0.0038314 k( 191) = ( 0.5000000 0.3069538 0.7212224), wk = 0.0038314 k( 192) = ( 0.5000000 0.2850286 0.7212224), wk = 0.0038314 k( 193) = ( 0.5000000 0.2631033 0.7212224), wk = 0.0038314 k( 194) = ( 0.5000000 0.2411780 0.7212224), wk = 0.0038314 k( 195) = ( 0.5000000 0.2192527 0.7212224), wk = 0.0038314 k( 196) = ( 0.5000000 0.1973275 0.7212224), wk = 0.0038314 k( 197) = ( 0.5000000 0.1754022 0.7212224), wk = 0.0038314 k( 198) = ( 0.5000000 0.1534769 0.7212224), wk = 0.0038314 k( 199) = ( 0.5000000 0.1315516 0.7212224), wk = 0.0038314 k( 200) = ( 0.5000000 0.1096264 0.7212224), wk = 0.0038314 k( 201) = ( 0.5000000 0.0877011 0.7212224), wk = 0.0038314 k( 202) = ( 0.5000000 0.0657758 0.7212224), wk = 0.0038314 k( 203) = ( 0.5000000 0.0438506 0.7212224), wk = 0.0038314 k( 204) = ( 0.5000000 0.0219253 0.7212224), wk = 0.0038314 k( 205) = ( 0.5000000 -0.0000000 0.7212224), wk = 0.0038314 k( 206) = ( 0.5000000 -0.0000000 0.7212224), wk = 0.0038314 k( 207) = ( 0.5000000 -0.0000000 0.6986842), wk = 0.0038314 k( 208) = ( 0.5000000 -0.0000000 0.6761460), wk = 0.0038314 k( 209) = ( 0.5000000 -0.0000000 0.6536078), wk = 0.0038314 k( 210) = ( 0.5000000 -0.0000000 0.6310696), wk = 0.0038314 k( 211) = ( 0.5000000 -0.0000000 0.6085314), wk = 0.0038314 k( 212) = ( 0.5000000 -0.0000000 0.5859932), wk = 0.0038314 k( 213) = ( 0.5000000 -0.0000000 0.5634550), wk = 0.0038314 k( 214) = ( 0.5000000 -0.0000000 0.5409168), wk = 0.0038314 k( 215) = ( 0.5000000 -0.0000000 0.5183786), wk = 0.0038314 k( 216) = ( 0.5000000 -0.0000000 0.4958404), wk = 0.0038314 k( 217) = ( 0.5000000 -0.0000000 0.4733022), wk = 0.0038314 k( 218) = ( 0.5000000 -0.0000000 0.4507640), wk = 0.0038314 k( 219) = ( 0.5000000 -0.0000000 0.4282258), wk = 0.0038314 k( 220) = ( 0.5000000 -0.0000000 0.4056876), wk = 0.0038314 k( 221) = ( 0.5000000 -0.0000000 0.3831494), wk = 0.0038314 k( 222) = ( 0.5000000 -0.0000000 0.3606112), wk = 0.0038314 k( 223) = ( 0.5000000 -0.0000000 0.3380730), wk = 0.0038314 k( 224) = ( 0.5000000 -0.0000000 0.3155348), wk = 0.0038314 k( 225) = ( 0.5000000 -0.0000000 0.2929966), wk = 0.0038314 k( 226) = ( 0.5000000 -0.0000000 0.2704584), wk = 0.0038314 k( 227) = ( 0.5000000 -0.0000000 0.2479202), wk = 0.0038314 k( 228) = ( 0.5000000 -0.0000000 0.2253820), wk = 0.0038314 k( 229) = ( 0.5000000 -0.0000000 0.2028438), wk = 0.0038314 k( 230) = ( 0.5000000 -0.0000000 0.1803056), wk = 0.0038314 k( 231) = ( 0.5000000 -0.0000000 0.1577674), wk = 0.0038314 k( 232) = ( 0.5000000 -0.0000000 0.1352292), wk = 0.0038314 k( 233) = ( 0.5000000 -0.0000000 0.1126910), wk = 0.0038314 k( 234) = ( 0.5000000 -0.0000000 0.0901528), wk = 0.0038314 k( 235) = ( 0.5000000 -0.0000000 0.0676146), wk = 0.0038314 k( 236) = ( 0.5000000 -0.0000000 0.0450764), wk = 0.0038314 k( 237) = ( 0.5000000 -0.0000000 0.0225382), wk = 0.0038314 k( 238) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0038314 k( 239) = ( 0.0000000 0.0000000 0.7212224), wk = 0.0038314 k( 240) = ( 0.0227273 -0.0000000 0.7212224), wk = 0.0038314 k( 241) = ( 0.0454546 -0.0000000 0.7212224), wk = 0.0038314 k( 242) = ( 0.0681818 -0.0000000 0.7212224), wk = 0.0038314 k( 243) = ( 0.0909091 -0.0000000 0.7212224), wk = 0.0038314 k( 244) = ( 0.1136364 -0.0000000 0.7212224), wk = 0.0038314 k( 245) = ( 0.1363636 -0.0000000 0.7212224), wk = 0.0038314 k( 246) = ( 0.1590909 -0.0000000 0.7212224), wk = 0.0038314 k( 247) = ( 0.1818182 -0.0000000 0.7212224), wk = 0.0038314 k( 248) = ( 0.2045454 -0.0000000 0.7212224), wk = 0.0038314 k( 249) = ( 0.2272727 -0.0000000 0.7212224), wk = 0.0038314 k( 250) = ( 0.2500000 -0.0000000 0.7212224), wk = 0.0038314 k( 251) = ( 0.2727273 -0.0000000 0.7212224), wk = 0.0038314 k( 252) = ( 0.2954545 -0.0000000 0.7212224), wk = 0.0038314 k( 253) = ( 0.3181818 -0.0000000 0.7212224), wk = 0.0038314 k( 254) = ( 0.3409091 -0.0000000 0.7212224), wk = 0.0038314 k( 255) = ( 0.3636364 -0.0000000 0.7212224), wk = 0.0038314 k( 256) = ( 0.3863636 -0.0000000 0.7212224), wk = 0.0038314 k( 257) = ( 0.4090909 -0.0000000 0.7212224), wk = 0.0038314 k( 258) = ( 0.4318182 -0.0000000 0.7212224), wk = 0.0038314 k( 259) = ( 0.4545455 -0.0000000 0.7212224), wk = 0.0038314 k( 260) = ( 0.4772727 -0.0000000 0.7212224), wk = 0.0038314 k( 261) = ( 0.5000000 -0.0000000 0.7212224), wk = 0.0038314 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 2) = ( 0.0000000 0.0000000 0.0156250), wk = 0.0038314 k( 3) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0038314 k( 4) = ( 0.0000000 0.0000000 0.0468750), wk = 0.0038314 k( 5) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0038314 k( 6) = ( 0.0000000 0.0000000 0.0781250), wk = 0.0038314 k( 7) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0038314 k( 8) = ( 0.0000000 0.0000000 0.1093750), wk = 0.0038314 k( 9) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0038314 k( 10) = ( 0.0000000 0.0000000 0.1406250), wk = 0.0038314 k( 11) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0038314 k( 12) = ( 0.0000000 0.0000000 0.1718750), wk = 0.0038314 k( 13) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0038314 k( 14) = ( 0.0000000 0.0000000 0.2031250), wk = 0.0038314 k( 15) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0038314 k( 16) = ( 0.0000000 0.0000000 0.2343750), wk = 0.0038314 k( 17) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0038314 k( 18) = ( 0.0000000 0.0000000 0.2656250), wk = 0.0038314 k( 19) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0038314 k( 20) = ( 0.0000000 0.0000000 0.2968750), wk = 0.0038314 k( 21) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0038314 k( 22) = ( 0.0000000 0.0000000 0.3281250), wk = 0.0038314 k( 23) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0038314 k( 24) = ( 0.0000000 0.0000000 0.3593750), wk = 0.0038314 k( 25) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0038314 k( 26) = ( 0.0000000 0.0000000 0.3906250), wk = 0.0038314 k( 27) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0038314 k( 28) = ( 0.0000000 0.0000000 0.4218750), wk = 0.0038314 k( 29) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0038314 k( 30) = ( 0.0000000 0.0000000 0.4531250), wk = 0.0038314 k( 31) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0038314 k( 32) = ( 0.0000000 0.0000000 0.4843750), wk = 0.0038314 k( 33) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0038314 k( 34) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0038314 k( 35) = ( 0.0000000 0.0154713 0.5071235), wk = 0.0038314 k( 36) = ( 0.0000000 0.0309426 0.5142469), wk = 0.0038314 k( 37) = ( 0.0000000 0.0464138 0.5213704), wk = 0.0038314 k( 38) = ( 0.0000000 0.0618851 0.5284939), wk = 0.0038314 k( 39) = ( 0.0000000 0.0773564 0.5356174), wk = 0.0038314 k( 40) = ( 0.0000000 0.0928277 0.5427408), wk = 0.0038314 k( 41) = ( 0.0000000 0.1082990 0.5498643), wk = 0.0038314 k( 42) = ( 0.0000000 0.1237702 0.5569878), wk = 0.0038314 k( 43) = ( 0.0000000 0.1392415 0.5641112), wk = 0.0038314 k( 44) = ( 0.0000000 0.1547128 0.5712347), wk = 0.0038314 k( 45) = ( 0.0000000 0.1701841 0.5783582), wk = 0.0038314 k( 46) = ( 0.0000000 0.1856554 0.5854817), wk = 0.0038314 k( 47) = ( 0.0000000 0.2011266 0.5926051), wk = 0.0038314 k( 48) = ( 0.0000000 0.2165979 0.5997286), wk = 0.0038314 k( 49) = ( 0.0000000 0.2320692 0.6068521), wk = 0.0038314 k( 50) = ( 0.0000000 0.2475405 0.6139756), wk = 0.0038314 k( 51) = ( 0.0000000 0.2630117 0.6210990), wk = 0.0038314 k( 52) = ( 0.0000000 0.2784830 0.6282225), wk = 0.0038314 k( 53) = ( 0.0000000 0.2939543 0.6353460), wk = 0.0038314 k( 54) = ( 0.0000000 0.3094256 0.6424694), wk = 0.0038314 k( 55) = ( 0.0000000 0.3248969 0.6495929), wk = 0.0038314 k( 56) = ( 0.0000000 0.3403681 0.6567164), wk = 0.0038314 k( 57) = ( 0.0000000 0.3558394 0.6638399), wk = 0.0038314 k( 58) = ( 0.0000000 0.3713107 0.6709633), wk = 0.0038314 k( 59) = ( 0.0000000 0.3713107 0.6709633), wk = 0.0038314 k( 60) = ( 0.0000000 0.3788807 0.6609067), wk = 0.0038314 k( 61) = ( 0.0000000 0.3864506 0.6508500), wk = 0.0038314 k( 62) = ( 0.0000000 0.3940206 0.6407933), wk = 0.0038314 k( 63) = ( 0.0000000 0.4015905 0.6307367), wk = 0.0038314 k( 64) = ( 0.0000000 0.4091605 0.6206800), wk = 0.0038314 k( 65) = ( 0.0000000 0.4167305 0.6106233), wk = 0.0038314 k( 66) = ( 0.0000000 0.4243004 0.6005667), wk = 0.0038314 k( 67) = ( 0.0000000 0.4318704 0.5905100), wk = 0.0038314 k( 68) = ( 0.0000000 0.4394403 0.5804533), wk = 0.0038314 k( 69) = ( 0.0000000 0.4470103 0.5703967), wk = 0.0038314 k( 70) = ( 0.0000000 0.4545803 0.5603400), wk = 0.0038314 k( 71) = ( 0.0000000 0.4621502 0.5502833), wk = 0.0038314 k( 72) = ( 0.0000000 0.4697202 0.5402267), wk = 0.0038314 k( 73) = ( 0.0000000 0.4772901 0.5301700), wk = 0.0038314 k( 74) = ( 0.0000000 0.4848601 0.5201133), wk = 0.0038314 k( 75) = ( 0.0000000 0.4924300 0.5100567), wk = 0.0038314 k( 76) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0038314 k( 77) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0038314 k( 78) = ( 0.0227273 0.5000000 0.5000000), wk = 0.0038314 k( 79) = ( 0.0454546 0.5000000 0.5000000), wk = 0.0038314 k( 80) = ( 0.0681818 0.5000000 0.5000000), wk = 0.0038314 k( 81) = ( 0.0909091 0.5000000 0.5000000), wk = 0.0038314 k( 82) = ( 0.1136364 0.5000000 0.5000000), wk = 0.0038314 k( 83) = ( 0.1363636 0.5000000 0.5000000), wk = 0.0038314 k( 84) = ( 0.1590909 0.5000000 0.5000000), wk = 0.0038314 k( 85) = ( 0.1818182 0.5000000 0.5000000), wk = 0.0038314 k( 86) = ( 0.2045454 0.5000000 0.5000000), wk = 0.0038314 k( 87) = ( 0.2272727 0.5000000 0.5000000), wk = 0.0038314 k( 88) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0038314 k( 89) = ( 0.2727273 0.5000000 0.5000000), wk = 0.0038314 k( 90) = ( 0.2954545 0.5000000 0.5000000), wk = 0.0038314 k( 91) = ( 0.3181818 0.5000000 0.5000000), wk = 0.0038314 k( 92) = ( 0.3409091 0.5000000 0.5000000), wk = 0.0038314 k( 93) = ( 0.3636364 0.5000000 0.5000000), wk = 0.0038314 k( 94) = ( 0.3863636 0.5000000 0.5000000), wk = 0.0038314 k( 95) = ( 0.4090909 0.5000000 0.5000000), wk = 0.0038314 k( 96) = ( 0.4318182 0.5000000 0.5000000), wk = 0.0038314 k( 97) = ( 0.4545455 0.5000000 0.5000000), wk = 0.0038314 k( 98) = ( 0.4772727 0.5000000 0.5000000), wk = 0.0038314 k( 99) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038314 k( 100) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038314 k( 101) = ( 0.5000000 0.5075700 0.4899433), wk = 0.0038314 k( 102) = ( 0.5000000 0.5151399 0.4798867), wk = 0.0038314 k( 103) = ( 0.5000000 0.5227099 0.4698300), wk = 0.0038314 k( 104) = ( 0.5000000 0.5302798 0.4597733), wk = 0.0038314 k( 105) = ( 0.5000000 0.5378498 0.4497167), wk = 0.0038314 k( 106) = ( 0.5000000 0.5454197 0.4396600), wk = 0.0038314 k( 107) = ( 0.5000000 0.5529897 0.4296033), wk = 0.0038314 k( 108) = ( 0.5000000 0.5605597 0.4195467), wk = 0.0038314 k( 109) = ( 0.5000000 0.5681296 0.4094900), wk = 0.0038314 k( 110) = ( 0.5000000 0.5756996 0.3994333), wk = 0.0038314 k( 111) = ( 0.5000000 0.5832696 0.3893767), wk = 0.0038314 k( 112) = ( 0.5000000 0.5908395 0.3793200), wk = 0.0038314 k( 113) = ( 0.5000000 0.5984095 0.3692633), wk = 0.0038314 k( 114) = ( 0.5000000 0.6059794 0.3592067), wk = 0.0038314 k( 115) = ( 0.5000000 0.6135494 0.3491500), wk = 0.0038314 k( 116) = ( 0.5000000 0.6211193 0.3390933), wk = 0.0038314 k( 117) = ( 0.5000000 0.6286893 0.3290367), wk = 0.0038314 k( 118) = ( 0.5000000 0.6286893 0.3290367), wk = 0.0038314 k( 119) = ( 0.5000000 0.6219162 0.3117189), wk = 0.0038314 k( 120) = ( 0.5000000 0.6151431 0.2944012), wk = 0.0038314 k( 121) = ( 0.5000000 0.6083699 0.2770835), wk = 0.0038314 k( 122) = ( 0.5000000 0.6015968 0.2597658), wk = 0.0038314 k( 123) = ( 0.5000000 0.5948237 0.2424481), wk = 0.0038314 k( 124) = ( 0.5000000 0.5880506 0.2251304), wk = 0.0038314 k( 125) = ( 0.5000000 0.5812775 0.2078126), wk = 0.0038314 k( 126) = ( 0.5000000 0.5745043 0.1904949), wk = 0.0038314 k( 127) = ( 0.5000000 0.5677312 0.1731772), wk = 0.0038314 k( 128) = ( 0.5000000 0.5609581 0.1558595), wk = 0.0038314 k( 129) = ( 0.5000000 0.5541850 0.1385418), wk = 0.0038314 k( 130) = ( 0.5000000 0.5474119 0.1212240), wk = 0.0038314 k( 131) = ( 0.5000000 0.5406387 0.1039063), wk = 0.0038314 k( 132) = ( 0.5000000 0.5338656 0.0865886), wk = 0.0038314 k( 133) = ( 0.5000000 0.5270925 0.0692709), wk = 0.0038314 k( 134) = ( 0.5000000 0.5203194 0.0519532), wk = 0.0038314 k( 135) = ( 0.5000000 0.5135462 0.0346354), wk = 0.0038314 k( 136) = ( 0.5000000 0.5067731 0.0173177), wk = 0.0038314 k( 137) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038314 k( 138) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038314 k( 139) = ( 0.4772727 0.5000000 -0.0000000), wk = 0.0038314 k( 140) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0038314 k( 141) = ( 0.4318182 0.5000000 0.0000000), wk = 0.0038314 k( 142) = ( 0.4090909 0.5000000 0.0000000), wk = 0.0038314 k( 143) = ( 0.3863636 0.5000000 0.0000000), wk = 0.0038314 k( 144) = ( 0.3636364 0.5000000 0.0000000), wk = 0.0038314 k( 145) = ( 0.3409091 0.5000000 0.0000000), wk = 0.0038314 k( 146) = ( 0.3181818 0.5000000 0.0000000), wk = 0.0038314 k( 147) = ( 0.2954545 0.5000000 0.0000000), wk = 0.0038314 k( 148) = ( 0.2727273 0.5000000 0.0000000), wk = 0.0038314 k( 149) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0038314 k( 150) = ( 0.2272727 0.5000000 0.0000000), wk = 0.0038314 k( 151) = ( 0.2045454 0.5000000 0.0000000), wk = 0.0038314 k( 152) = ( 0.1818182 0.5000000 0.0000000), wk = 0.0038314 k( 153) = ( 0.1590909 0.5000000 0.0000000), wk = 0.0038314 k( 154) = ( 0.1363636 0.5000000 0.0000000), wk = 0.0038314 k( 155) = ( 0.1136364 0.5000000 0.0000000), wk = 0.0038314 k( 156) = ( 0.0909091 0.5000000 0.0000000), wk = 0.0038314 k( 157) = ( 0.0681818 0.5000000 0.0000000), wk = 0.0038314 k( 158) = ( 0.0454546 0.5000000 0.0000000), wk = 0.0038314 k( 159) = ( 0.0227273 0.5000000 0.0000000), wk = 0.0038314 k( 160) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038314 k( 161) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038314 k( 162) = ( 0.0000000 0.5067731 0.0173177), wk = 0.0038314 k( 163) = ( 0.0000000 0.5135462 0.0346354), wk = 0.0038314 k( 164) = ( 0.0000000 0.5203194 0.0519532), wk = 0.0038314 k( 165) = ( 0.0000000 0.5270925 0.0692709), wk = 0.0038314 k( 166) = ( 0.0000000 0.5338656 0.0865886), wk = 0.0038314 k( 167) = ( 0.0000000 0.5406387 0.1039063), wk = 0.0038314 k( 168) = ( 0.0000000 0.5474119 0.1212240), wk = 0.0038314 k( 169) = ( 0.0000000 0.5541850 0.1385417), wk = 0.0038314 k( 170) = ( 0.0000000 0.5609581 0.1558595), wk = 0.0038314 k( 171) = ( 0.0000000 0.5677312 0.1731772), wk = 0.0038314 k( 172) = ( 0.0000000 0.5745043 0.1904949), wk = 0.0038314 k( 173) = ( 0.0000000 0.5812775 0.2078126), wk = 0.0038314 k( 174) = ( 0.0000000 0.5880506 0.2251304), wk = 0.0038314 k( 175) = ( 0.0000000 0.5948237 0.2424481), wk = 0.0038314 k( 176) = ( 0.0000000 0.6015968 0.2597658), wk = 0.0038314 k( 177) = ( 0.0000000 0.6083699 0.2770835), wk = 0.0038314 k( 178) = ( 0.0000000 0.6151431 0.2944012), wk = 0.0038314 k( 179) = ( 0.0000000 0.6219162 0.3117189), wk = 0.0038314 k( 180) = ( 0.0000000 0.6286893 0.3290367), wk = 0.0038314 k( 181) = ( 0.5000000 0.3713107 0.6709633), wk = 0.0038314 k( 182) = ( 0.5000000 0.3558394 0.6638399), wk = 0.0038314 k( 183) = ( 0.5000000 0.3403681 0.6567164), wk = 0.0038314 k( 184) = ( 0.5000000 0.3248969 0.6495929), wk = 0.0038314 k( 185) = ( 0.5000000 0.3094256 0.6424694), wk = 0.0038314 k( 186) = ( 0.5000000 0.2939543 0.6353460), wk = 0.0038314 k( 187) = ( 0.5000000 0.2784830 0.6282225), wk = 0.0038314 k( 188) = ( 0.5000000 0.2630117 0.6210990), wk = 0.0038314 k( 189) = ( 0.5000000 0.2475405 0.6139756), wk = 0.0038314 k( 190) = ( 0.5000000 0.2320692 0.6068521), wk = 0.0038314 k( 191) = ( 0.5000000 0.2165979 0.5997286), wk = 0.0038314 k( 192) = ( 0.5000000 0.2011266 0.5926051), wk = 0.0038314 k( 193) = ( 0.5000000 0.1856553 0.5854817), wk = 0.0038314 k( 194) = ( 0.5000000 0.1701841 0.5783582), wk = 0.0038314 k( 195) = ( 0.5000000 0.1547128 0.5712347), wk = 0.0038314 k( 196) = ( 0.5000000 0.1392415 0.5641112), wk = 0.0038314 k( 197) = ( 0.5000000 0.1237702 0.5569878), wk = 0.0038314 k( 198) = ( 0.5000000 0.1082990 0.5498643), wk = 0.0038314 k( 199) = ( 0.5000000 0.0928277 0.5427408), wk = 0.0038314 k( 200) = ( 0.5000000 0.0773564 0.5356174), wk = 0.0038314 k( 201) = ( 0.5000000 0.0618851 0.5284939), wk = 0.0038314 k( 202) = ( 0.5000000 0.0464138 0.5213704), wk = 0.0038314 k( 203) = ( 0.5000000 0.0309426 0.5142469), wk = 0.0038314 k( 204) = ( 0.5000000 0.0154713 0.5071235), wk = 0.0038314 k( 205) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0038314 k( 206) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0038314 k( 207) = ( 0.5000000 0.0000000 0.4843750), wk = 0.0038314 k( 208) = ( 0.5000000 0.0000000 0.4687500), wk = 0.0038314 k( 209) = ( 0.5000000 0.0000000 0.4531250), wk = 0.0038314 k( 210) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0038314 k( 211) = ( 0.5000000 0.0000000 0.4218750), wk = 0.0038314 k( 212) = ( 0.5000000 0.0000000 0.4062500), wk = 0.0038314 k( 213) = ( 0.5000000 0.0000000 0.3906250), wk = 0.0038314 k( 214) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0038314 k( 215) = ( 0.5000000 0.0000000 0.3593750), wk = 0.0038314 k( 216) = ( 0.5000000 0.0000000 0.3437500), wk = 0.0038314 k( 217) = ( 0.5000000 0.0000000 0.3281250), wk = 0.0038314 k( 218) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0038314 k( 219) = ( 0.5000000 0.0000000 0.2968750), wk = 0.0038314 k( 220) = ( 0.5000000 0.0000000 0.2812500), wk = 0.0038314 k( 221) = ( 0.5000000 0.0000000 0.2656250), wk = 0.0038314 k( 222) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0038314 k( 223) = ( 0.5000000 0.0000000 0.2343750), wk = 0.0038314 k( 224) = ( 0.5000000 0.0000000 0.2187500), wk = 0.0038314 k( 225) = ( 0.5000000 0.0000000 0.2031250), wk = 0.0038314 k( 226) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0038314 k( 227) = ( 0.5000000 0.0000000 0.1718750), wk = 0.0038314 k( 228) = ( 0.5000000 0.0000000 0.1562500), wk = 0.0038314 k( 229) = ( 0.5000000 0.0000000 0.1406250), wk = 0.0038314 k( 230) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0038314 k( 231) = ( 0.5000000 0.0000000 0.1093750), wk = 0.0038314 k( 232) = ( 0.5000000 0.0000000 0.0937500), wk = 0.0038314 k( 233) = ( 0.5000000 0.0000000 0.0781250), wk = 0.0038314 k( 234) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0038314 k( 235) = ( 0.5000000 0.0000000 0.0468750), wk = 0.0038314 k( 236) = ( 0.5000000 0.0000000 0.0312500), wk = 0.0038314 k( 237) = ( 0.5000000 0.0000000 0.0156250), wk = 0.0038314 k( 238) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0038314 k( 239) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0038314 k( 240) = ( 0.0227273 -0.0000000 0.5000000), wk = 0.0038314 k( 241) = ( 0.0454546 -0.0000000 0.5000000), wk = 0.0038314 k( 242) = ( 0.0681818 0.0000000 0.5000000), wk = 0.0038314 k( 243) = ( 0.0909091 0.0000000 0.5000000), wk = 0.0038314 k( 244) = ( 0.1136364 0.0000000 0.5000000), wk = 0.0038314 k( 245) = ( 0.1363636 0.0000000 0.5000000), wk = 0.0038314 k( 246) = ( 0.1590909 0.0000000 0.5000000), wk = 0.0038314 k( 247) = ( 0.1818182 0.0000000 0.5000000), wk = 0.0038314 k( 248) = ( 0.2045454 -0.0000000 0.5000000), wk = 0.0038314 k( 249) = ( 0.2272727 0.0000000 0.5000000), wk = 0.0038314 k( 250) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0038314 k( 251) = ( 0.2727273 0.0000000 0.5000000), wk = 0.0038314 k( 252) = ( 0.2954545 0.0000000 0.5000000), wk = 0.0038314 k( 253) = ( 0.3181818 0.0000000 0.5000000), wk = 0.0038314 k( 254) = ( 0.3409091 0.0000000 0.5000000), wk = 0.0038314 k( 255) = ( 0.3636364 0.0000000 0.5000000), wk = 0.0038314 k( 256) = ( 0.3863636 -0.0000000 0.5000000), wk = 0.0038314 k( 257) = ( 0.4090909 0.0000000 0.5000000), wk = 0.0038314 k( 258) = ( 0.4318182 0.0000000 0.5000000), wk = 0.0038314 k( 259) = ( 0.4545455 0.0000000 0.5000000), wk = 0.0038314 k( 260) = ( 0.4772727 0.0000000 0.5000000), wk = 0.0038314 k( 261) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0038314 Dense grid: 122219 G-vectors FFT dimensions: ( 80, 60, 60) Smooth grid: 51615 G-vectors FFT dimensions: ( 60, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 362, 62) NL pseudopotentials 0.40 Mb ( 181, 144) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 3397) G-vector shells 0.02 Mb ( 3235) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 362, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.27 Mb ( 144, 2, 62) Check: negative/imaginary core charge= -0.000008 0.000000 The potential is recalculated from file : ./H4CN.save/charge-density.dat Starting wfc are 96 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.9 secs Computing kpt #: 2 total cpu time spent up to now is 4.2 secs Computing kpt #: 3 total cpu time spent up to now is 5.5 secs Computing kpt #: 4 total cpu time spent up to now is 6.7 secs Computing kpt #: 5 total cpu time spent up to now is 7.8 secs Computing kpt #: 6 total cpu time spent up to now is 8.9 secs Computing kpt #: 7 total cpu time spent up to now is 9.8 secs Computing kpt #: 8 total cpu time spent up to now is 10.8 secs Computing kpt #: 9 total cpu time spent up to now is 11.8 secs Computing kpt #: 10 total cpu time spent up to now is 12.8 secs Computing kpt #: 11 total cpu time spent up to now is 13.7 secs Computing kpt #: 12 total cpu time spent up to now is 14.6 secs Computing kpt #: 13 total cpu time spent up to now is 15.6 secs Computing kpt #: 14 total cpu time spent up to now is 16.5 secs Computing kpt #: 15 total cpu time spent up to now is 17.5 secs Computing kpt #: 16 total cpu time spent up to now is 18.4 secs Computing kpt #: 17 total cpu time spent up to now is 19.3 secs Computing kpt #: 18 total cpu time spent up to now is 20.3 secs Computing kpt #: 19 total cpu time spent up to now is 21.3 secs Computing kpt #: 20 total cpu time spent up to now is 22.2 secs Computing kpt #: 21 total cpu time spent up to now is 23.1 secs Computing kpt #: 22 total cpu time spent up to now is 24.1 secs Computing kpt #: 23 total cpu time spent up to now is 25.0 secs Computing kpt #: 24 total cpu time spent up to now is 26.0 secs Computing kpt #: 25 total cpu time spent up to now is 27.0 secs Computing kpt #: 26 total cpu time spent up to now is 28.0 secs Computing kpt #: 27 total cpu time spent up to now is 28.9 secs Computing kpt #: 28 total cpu time spent up to now is 29.9 secs Computing kpt #: 29 total cpu time spent up to now is 30.8 secs Computing kpt #: 30 total cpu time spent up to now is 31.8 secs Computing kpt #: 31 total cpu time spent up to now is 32.8 secs Computing kpt #: 32 total cpu time spent up to now is 33.7 secs Computing kpt #: 33 total cpu time spent up to now is 34.6 secs Computing kpt #: 34 total cpu time spent up to now is 35.5 secs Computing kpt #: 35 total cpu time spent up to now is 36.4 secs Computing kpt #: 36 total cpu time spent up to now is 37.3 secs Computing kpt #: 37 total cpu time spent up to now is 38.1 secs Computing kpt #: 38 total cpu time spent up to now is 38.9 secs Computing kpt #: 39 total cpu time spent up to now is 39.7 secs Computing kpt #: 40 total cpu time spent up to now is 40.5 secs Computing kpt #: 41 total cpu time spent up to now is 41.3 secs Computing kpt #: 42 total cpu time spent up to now is 42.2 secs Computing kpt #: 43 total cpu time spent up to now is 43.1 secs Computing kpt #: 44 total cpu time spent up to now is 44.0 secs Computing kpt #: 45 total cpu time spent up to now is 45.0 secs Computing kpt #: 46 total cpu time spent up to now is 45.9 secs Computing kpt #: 47 total cpu time spent up to now is 46.8 secs Computing kpt #: 48 total cpu time spent up to now is 47.8 secs Computing kpt #: 49 total cpu time spent up to now is 48.7 secs Computing kpt #: 50 total cpu time spent up to now is 49.7 secs Computing kpt #: 51 total cpu time spent up to now is 50.6 secs Computing kpt #: 52 total cpu time spent up to now is 51.6 secs Computing kpt #: 53 total cpu time spent up to now is 52.5 secs Computing kpt #: 54 total cpu time spent up to now is 53.4 secs Computing kpt #: 55 total cpu time spent up to now is 54.3 secs Computing kpt #: 56 total cpu time spent up to now is 55.1 secs Computing kpt #: 57 total cpu time spent up to now is 56.0 secs Computing kpt #: 58 total cpu time spent up to now is 57.0 secs Computing kpt #: 59 total cpu time spent up to now is 57.8 secs Computing kpt #: 60 total cpu time spent up to now is 58.8 secs Computing kpt #: 61 total cpu time spent up to now is 59.7 secs Computing kpt #: 62 total cpu time spent up to now is 60.6 secs Computing kpt #: 63 total cpu time spent up to now is 61.6 secs Computing kpt #: 64 total cpu time spent up to now is 62.6 secs Computing kpt #: 65 total cpu time spent up to now is 63.5 secs Computing kpt #: 66 total cpu time spent up to now is 64.4 secs Computing kpt #: 67 total cpu time spent up to now is 65.3 secs Computing kpt #: 68 total cpu time spent up to now is 66.1 secs Computing kpt #: 69 total cpu time spent up to now is 66.9 secs Computing kpt #: 70 total cpu time spent up to now is 67.7 secs Computing kpt #: 71 total cpu time spent up to now is 68.5 secs Computing kpt #: 72 total cpu time spent up to now is 69.3 secs Computing kpt #: 73 total cpu time spent up to now is 70.1 secs Computing kpt #: 74 total cpu time spent up to now is 70.8 secs Computing kpt #: 75 total cpu time spent up to now is 71.7 secs Computing kpt #: 76 total cpu time spent up to now is 72.5 secs Computing kpt #: 77 total cpu time spent up to now is 73.3 secs Computing kpt #: 78 total cpu time spent up to now is 74.1 secs Computing kpt #: 79 total cpu time spent up to now is 74.8 secs Computing kpt #: 80 total cpu time spent up to now is 75.7 secs Computing kpt #: 81 total cpu time spent up to now is 76.4 secs Computing kpt #: 82 total cpu time spent up to now is 77.2 secs Computing kpt #: 83 total cpu time spent up to now is 78.2 secs Computing kpt #: 84 total cpu time spent up to now is 79.2 secs Computing kpt #: 85 total cpu time spent up to now is 80.2 secs Computing kpt #: 86 total cpu time spent up to now is 81.2 secs Computing kpt #: 87 total cpu time spent up to now is 82.1 secs Computing kpt #: 88 total cpu time spent up to now is 83.1 secs Computing kpt #: 89 total cpu time spent up to now is 84.0 secs Computing kpt #: 90 total cpu time spent up to now is 85.0 secs Computing kpt #: 91 total cpu time spent up to now is 86.0 secs Computing kpt #: 92 total cpu time spent up to now is 87.0 secs Computing kpt #: 93 total cpu time spent up to now is 88.0 secs Computing kpt #: 94 total cpu time spent up to now is 89.0 secs Computing kpt #: 95 total cpu time spent up to now is 90.0 secs Computing kpt #: 96 total cpu time spent up to now is 91.0 secs Computing kpt #: 97 total cpu time spent up to now is 92.0 secs Computing kpt #: 98 total cpu time spent up to now is 93.0 secs Computing kpt #: 99 total cpu time spent up to now is 94.0 secs Computing kpt #: 100 total cpu time spent up to now is 95.0 secs Computing kpt #: 101 total cpu time spent up to now is 96.1 secs Computing kpt #: 102 total cpu time spent up to now is 97.1 secs Computing kpt #: 103 total cpu time spent up to now is 98.1 secs Computing kpt #: 104 total cpu time spent up to now is 99.1 secs Computing kpt #: 105 total cpu time spent up to now is 100.1 secs Computing kpt #: 106 total cpu time spent up to now is 101.0 secs Computing kpt #: 107 total cpu time spent up to now is 101.8 secs Computing kpt #: 108 total cpu time spent up to now is 102.6 secs Computing kpt #: 109 total cpu time spent up to now is 103.6 secs Computing kpt #: 110 total cpu time spent up to now is 104.6 secs Computing kpt #: 111 total cpu time spent up to now is 105.6 secs Computing kpt #: 112 total cpu time spent up to now is 106.6 secs Computing kpt #: 113 total cpu time spent up to now is 107.6 secs Computing kpt #: 114 total cpu time spent up to now is 108.5 secs Computing kpt #: 115 total cpu time spent up to now is 109.5 secs Computing kpt #: 116 total cpu time spent up to now is 110.4 secs Computing kpt #: 117 total cpu time spent up to now is 111.4 secs Computing kpt #: 118 total cpu time spent up to now is 112.4 secs Computing kpt #: 119 total cpu time spent up to now is 113.4 secs Computing kpt #: 120 total cpu time spent up to now is 114.4 secs Computing kpt #: 121 total cpu time spent up to now is 115.3 secs Computing kpt #: 122 total cpu time spent up to now is 116.3 secs Computing kpt #: 123 total cpu time spent up to now is 117.0 secs Computing kpt #: 124 total cpu time spent up to now is 117.8 secs Computing kpt #: 125 total cpu time spent up to now is 118.6 secs Computing kpt #: 126 total cpu time spent up to now is 119.6 secs Computing kpt #: 127 total cpu time spent up to now is 120.4 secs Computing kpt #: 128 total cpu time spent up to now is 121.3 secs Computing kpt #: 129 total cpu time spent up to now is 122.1 secs Computing kpt #: 130 total cpu time spent up to now is 123.0 secs Computing kpt #: 131 total cpu time spent up to now is 123.8 secs Computing kpt #: 132 total cpu time spent up to now is 124.6 secs Computing kpt #: 133 total cpu time spent up to now is 125.4 secs Computing kpt #: 134 total cpu time spent up to now is 126.3 secs Computing kpt #: 135 total cpu time spent up to now is 127.1 secs Computing kpt #: 136 total cpu time spent up to now is 127.8 secs Computing kpt #: 137 total cpu time spent up to now is 128.6 secs Computing kpt #: 138 total cpu time spent up to now is 129.4 secs Computing kpt #: 139 total cpu time spent up to now is 130.4 secs Computing kpt #: 140 total cpu time spent up to now is 131.3 secs Computing kpt #: 141 total cpu time spent up to now is 132.2 secs Computing kpt #: 142 total cpu time spent up to now is 133.3 secs Computing kpt #: 143 total cpu time spent up to now is 134.4 secs Computing kpt #: 144 total cpu time spent up to now is 135.7 secs Computing kpt #: 145 total cpu time spent up to now is 136.6 secs Computing kpt #: 146 total cpu time spent up to now is 137.5 secs Computing kpt #: 147 total cpu time spent up to now is 138.3 secs Computing kpt #: 148 total cpu time spent up to now is 139.1 secs Computing kpt #: 149 total cpu time spent up to now is 139.9 secs Computing kpt #: 150 total cpu time spent up to now is 140.7 secs Computing kpt #: 151 total cpu time spent up to now is 141.5 secs Computing kpt #: 152 total cpu time spent up to now is 142.3 secs Computing kpt #: 153 total cpu time spent up to now is 143.1 secs Computing kpt #: 154 total cpu time spent up to now is 143.9 secs Computing kpt #: 155 total cpu time spent up to now is 144.7 secs Computing kpt #: 156 total cpu time spent up to now is 145.5 secs Computing kpt #: 157 total cpu time spent up to now is 146.3 secs Computing kpt #: 158 total cpu time spent up to now is 147.1 secs Computing kpt #: 159 total cpu time spent up to now is 147.9 secs Computing kpt #: 160 total cpu time spent up to now is 148.7 secs Computing kpt #: 161 total cpu time spent up to now is 149.5 secs Computing kpt #: 162 total cpu time spent up to now is 150.3 secs Computing kpt #: 163 total cpu time spent up to now is 151.1 secs Computing kpt #: 164 total cpu time spent up to now is 151.9 secs Computing kpt #: 165 total cpu time spent up to now is 152.7 secs Computing kpt #: 166 total cpu time spent up to now is 153.5 secs Computing kpt #: 167 total cpu time spent up to now is 154.3 secs Computing kpt #: 168 total cpu time spent up to now is 155.1 secs Computing kpt #: 169 total cpu time spent up to now is 155.9 secs Computing kpt #: 170 total cpu time spent up to now is 156.7 secs Computing kpt #: 171 total cpu time spent up to now is 157.5 secs Computing kpt #: 172 total cpu time spent up to now is 158.4 secs Computing kpt #: 173 total cpu time spent up to now is 159.3 secs Computing kpt #: 174 total cpu time spent up to now is 160.1 secs Computing kpt #: 175 total cpu time spent up to now is 160.9 secs Computing kpt #: 176 total cpu time spent up to now is 161.7 secs Computing kpt #: 177 total cpu time spent up to now is 162.7 secs Computing kpt #: 178 total cpu time spent up to now is 163.5 secs Computing kpt #: 179 total cpu time spent up to now is 164.4 secs Computing kpt #: 180 total cpu time spent up to now is 165.3 secs Computing kpt #: 181 total cpu time spent up to now is 166.3 secs Computing kpt #: 182 total cpu time spent up to now is 167.3 secs Computing kpt #: 183 total cpu time spent up to now is 168.3 secs Computing kpt #: 184 total cpu time spent up to now is 169.2 secs Computing kpt #: 185 total cpu time spent up to now is 170.2 secs Computing kpt #: 186 total cpu time spent up to now is 171.1 secs Computing kpt #: 187 total cpu time spent up to now is 172.0 secs Computing kpt #: 188 total cpu time spent up to now is 173.0 secs Computing kpt #: 189 total cpu time spent up to now is 174.0 secs Computing kpt #: 190 total cpu time spent up to now is 175.0 secs Computing kpt #: 191 total cpu time spent up to now is 176.0 secs Computing kpt #: 192 total cpu time spent up to now is 177.0 secs Computing kpt #: 193 total cpu time spent up to now is 178.0 secs Computing kpt #: 194 total cpu time spent up to now is 179.0 secs Computing kpt #: 195 total cpu time spent up to now is 180.0 secs Computing kpt #: 196 total cpu time spent up to now is 181.0 secs Computing kpt #: 197 total cpu time spent up to now is 181.9 secs Computing kpt #: 198 total cpu time spent up to now is 182.7 secs Computing kpt #: 199 total cpu time spent up to now is 183.6 secs Computing kpt #: 200 total cpu time spent up to now is 184.5 secs Computing kpt #: 201 total cpu time spent up to now is 185.4 secs Computing kpt #: 202 total cpu time spent up to now is 186.4 secs Computing kpt #: 203 total cpu time spent up to now is 187.3 secs Computing kpt #: 204 total cpu time spent up to now is 188.3 secs Computing kpt #: 205 total cpu time spent up to now is 189.2 secs Computing kpt #: 206 total cpu time spent up to now is 190.2 secs Computing kpt #: 207 total cpu time spent up to now is 191.1 secs Computing kpt #: 208 total cpu time spent up to now is 192.1 secs Computing kpt #: 209 total cpu time spent up to now is 193.0 secs Computing kpt #: 210 total cpu time spent up to now is 194.0 secs Computing kpt #: 211 total cpu time spent up to now is 195.0 secs Computing kpt #: 212 total cpu time spent up to now is 195.9 secs Computing kpt #: 213 total cpu time spent up to now is 196.9 secs Computing kpt #: 214 total cpu time spent up to now is 197.8 secs Computing kpt #: 215 total cpu time spent up to now is 198.8 secs Computing kpt #: 216 total cpu time spent up to now is 199.7 secs Computing kpt #: 217 total cpu time spent up to now is 200.7 secs Computing kpt #: 218 total cpu time spent up to now is 201.6 secs Computing kpt #: 219 total cpu time spent up to now is 202.6 secs Computing kpt #: 220 total cpu time spent up to now is 203.5 secs Computing kpt #: 221 total cpu time spent up to now is 204.5 secs Computing kpt #: 222 total cpu time spent up to now is 205.4 secs Computing kpt #: 223 total cpu time spent up to now is 206.4 secs Computing kpt #: 224 total cpu time spent up to now is 207.4 secs Computing kpt #: 225 total cpu time spent up to now is 208.3 secs Computing kpt #: 226 total cpu time spent up to now is 209.3 secs Computing kpt #: 227 total cpu time spent up to now is 210.2 secs Computing kpt #: 228 total cpu time spent up to now is 211.2 secs Computing kpt #: 229 total cpu time spent up to now is 212.2 secs Computing kpt #: 230 total cpu time spent up to now is 213.2 secs Computing kpt #: 231 total cpu time spent up to now is 214.1 secs Computing kpt #: 232 total cpu time spent up to now is 215.1 secs Computing kpt #: 233 total cpu time spent up to now is 216.0 secs Computing kpt #: 234 total cpu time spent up to now is 216.9 secs Computing kpt #: 235 total cpu time spent up to now is 217.9 secs Computing kpt #: 236 total cpu time spent up to now is 218.8 secs Computing kpt #: 237 total cpu time spent up to now is 219.7 secs Computing kpt #: 238 total cpu time spent up to now is 220.6 secs Computing kpt #: 239 total cpu time spent up to now is 221.5 secs Computing kpt #: 240 total cpu time spent up to now is 222.5 secs Computing kpt #: 241 total cpu time spent up to now is 223.4 secs Computing kpt #: 242 total cpu time spent up to now is 224.3 secs Computing kpt #: 243 total cpu time spent up to now is 225.2 secs Computing kpt #: 244 total cpu time spent up to now is 226.2 secs Computing kpt #: 245 total cpu time spent up to now is 227.0 secs Computing kpt #: 246 total cpu time spent up to now is 228.0 secs Computing kpt #: 247 total cpu time spent up to now is 228.9 secs Computing kpt #: 248 total cpu time spent up to now is 229.8 secs Computing kpt #: 249 total cpu time spent up to now is 230.8 secs Computing kpt #: 250 total cpu time spent up to now is 231.7 secs Computing kpt #: 251 total cpu time spent up to now is 232.7 secs Computing kpt #: 252 total cpu time spent up to now is 233.6 secs Computing kpt #: 253 total cpu time spent up to now is 234.5 secs Computing kpt #: 254 total cpu time spent up to now is 235.4 secs Computing kpt #: 255 total cpu time spent up to now is 236.4 secs Computing kpt #: 256 total cpu time spent up to now is 237.3 secs Computing kpt #: 257 total cpu time spent up to now is 238.3 secs Computing kpt #: 258 total cpu time spent up to now is 239.2 secs Computing kpt #: 259 total cpu time spent up to now is 240.2 secs Computing kpt #: 260 total cpu time spent up to now is 241.1 secs Computing kpt #: 261 total cpu time spent up to now is 242.1 secs ethr = 1.92E-08, avg # of iterations = 22.8 total cpu time spent up to now is 242.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6463 PWs) bands (ev): -17.3975 -17.3975 -17.0951 -17.0951 -16.5778 -16.5778 -16.3868 -16.3868 -12.4510 -12.4510 -12.2939 -12.2939 -10.2629 -10.2629 -10.1618 -10.1618 -7.7035 -7.7035 -7.4108 -7.4108 -7.1852 -7.1852 -6.7422 -6.7422 -5.7019 -5.7019 -5.5159 -5.5159 -5.4017 -5.4017 -5.0877 -5.0877 -4.6681 -4.6681 -4.3880 -4.3880 -4.2449 -4.2449 -3.6660 -3.6660 -3.2232 -3.2232 -2.8401 -2.8401 -1.0043 -1.0043 -0.5460 -0.5460 -0.1573 -0.1573 0.6352 0.6352 5.5131 5.5131 7.2101 7.2101 7.2978 7.2978 7.7915 7.7915 8.7745 8.7745 k = 0.0000 0.0000 0.0225 ( 6462 PWs) bands (ev): -17.3971 -17.3971 -17.0951 -17.0951 -16.5778 -16.5778 -16.3871 -16.3871 -12.4509 -12.4509 -12.2939 -12.2939 -10.2628 -10.2628 -10.1619 -10.1619 -7.7042 -7.7042 -7.4141 -7.4141 -7.1817 -7.1817 -6.7417 -6.7417 -5.7020 -5.7020 -5.5163 -5.5163 -5.4014 -5.4014 -5.0883 -5.0883 -4.6679 -4.6679 -4.3884 -4.3884 -4.2438 -4.2438 -3.6657 -3.6657 -3.2229 -3.2229 -2.8402 -2.8402 -1.0038 -1.0038 -0.5465 -0.5465 -0.1569 -0.1569 0.6351 0.6351 5.5131 5.5131 7.2092 7.2092 7.2989 7.2989 7.7918 7.7918 8.7631 8.7631 k = 0.0000 0.0000 0.0451 ( 6464 PWs) bands (ev): -17.3962 -17.3962 -17.0951 -17.0951 -16.5780 -16.5780 -16.3881 -16.3881 -12.4506 -12.4506 -12.2941 -12.2941 -10.2627 -10.2627 -10.1621 -10.1621 -7.7061 -7.7061 -7.4236 -7.4236 -7.1717 -7.1717 -6.7399 -6.7399 -5.7022 -5.7022 -5.5175 -5.5175 -5.4004 -5.4004 -5.0900 -5.0900 -4.6672 -4.6672 -4.3896 -4.3896 -4.2404 -4.2404 -3.6650 -3.6650 -3.2221 -3.2221 -2.8404 -2.8404 -1.0023 -1.0023 -0.5483 -0.5483 -0.1558 -0.1558 0.6346 0.6346 5.5131 5.5131 7.2065 7.2065 7.3024 7.3024 7.7928 7.7928 8.7317 8.7317 k = 0.0000 0.0000 0.0676 ( 6461 PWs) bands (ev): -17.3947 -17.3947 -17.0951 -17.0951 -16.5782 -16.5782 -16.3898 -16.3898 -12.4500 -12.4500 -12.2945 -12.2945 -10.2626 -10.2626 -10.1625 -10.1625 -7.7094 -7.7094 -7.4379 -7.4379 -7.1567 -7.1567 -6.7369 -6.7369 -5.7025 -5.7025 -5.5194 -5.5194 -5.3987 -5.3987 -5.0927 -5.0927 -4.6659 -4.6659 -4.3916 -4.3916 -4.2350 -4.2350 -3.6638 -3.6638 -3.2208 -3.2208 -2.8408 -2.8408 -0.9998 -0.9998 -0.5512 -0.5512 -0.1540 -0.1540 0.6339 0.6339 5.5131 5.5131 7.2019 7.2019 7.3081 7.3081 7.7944 7.7944 8.6861 8.6861 k = 0.0000 0.0000 0.0902 ( 6470 PWs) bands (ev): -17.3925 -17.3925 -17.0952 -17.0952 -16.5785 -16.5785 -16.3922 -16.3922 -12.4492 -12.4492 -12.2949 -12.2949 -10.2624 -10.2624 -10.1630 -10.1630 -7.7138 -7.7138 -7.4556 -7.4556 -7.1380 -7.1380 -6.7329 -6.7329 -5.7030 -5.7030 -5.5220 -5.5220 -5.3965 -5.3965 -5.0966 -5.0966 -4.6643 -4.6643 -4.3944 -4.3944 -4.2274 -4.2274 -3.6622 -3.6622 -3.2189 -3.2189 -2.8413 -2.8413 -0.9964 -0.9964 -0.5551 -0.5551 -0.1514 -0.1514 0.6327 0.6327 5.5132 5.5132 7.1952 7.1952 7.3159 7.3159 7.7965 7.7965 8.6319 8.6319 k = 0.0000 0.0000 0.1127 ( 6470 PWs) bands (ev): -17.3898 -17.3898 -17.0952 -17.0952 -16.5789 -16.5789 -16.3952 -16.3952 -12.4482 -12.4482 -12.2955 -12.2955 -10.2621 -10.2621 -10.1637 -10.1637 -7.7194 -7.7194 -7.4755 -7.4755 -7.1168 -7.1168 -6.7278 -6.7278 -5.7035 -5.7035 -5.5253 -5.5253 -5.3937 -5.3937 -5.1013 -5.1013 -4.6622 -4.6622 -4.3980 -4.3980 -4.2179 -4.2179 -3.6602 -3.6602 -3.2165 -3.2165 -2.8420 -2.8420 -0.9920 -0.9920 -0.5601 -0.5601 -0.1481 -0.1481 0.6311 0.6311 5.5135 5.5135 7.1863 7.1863 7.3259 7.3259 7.7990 7.7990 8.5732 8.5732 k = 0.0000 0.0000 0.1352 ( 6472 PWs) bands (ev): -17.3864 -17.3864 -17.0953 -17.0953 -16.5794 -16.5794 -16.3988 -16.3988 -12.4469 -12.4469 -12.2963 -12.2963 -10.2617 -10.2617 -10.1646 -10.1646 -7.7261 -7.7261 -7.4967 -7.4967 -7.0938 -7.0938 -6.7217 -6.7217 -5.7040 -5.7040 -5.5291 -5.5291 -5.3905 -5.3905 -5.1070 -5.1070 -4.6598 -4.6598 -4.4023 -4.4023 -4.2064 -4.2064 -3.6580 -3.6580 -3.2134 -3.2134 -2.8429 -2.8429 -0.9867 -0.9867 -0.5661 -0.5661 -0.1439 -0.1439 0.6291 0.6291 5.5140 5.5140 7.1749 7.1749 7.3377 7.3377 7.8018 7.8018 8.5132 8.5132 k = 0.0000 0.0000 0.1578 ( 6469 PWs) bands (ev): -17.3825 -17.3825 -17.0954 -17.0954 -16.5800 -16.5800 -16.4030 -16.4030 -12.4455 -12.4455 -12.2971 -12.2971 -10.2613 -10.2613 -10.1656 -10.1656 -7.7337 -7.7337 -7.5189 -7.5189 -7.0697 -7.0697 -6.7147 -6.7147 -5.7045 -5.7045 -5.5334 -5.5334 -5.3869 -5.3869 -5.1135 -5.1135 -4.6572 -4.6572 -4.4072 -4.4072 -4.1932 -4.1932 -3.6556 -3.6556 -3.2098 -3.2098 -2.8439 -2.8439 -0.9807 -0.9807 -0.5729 -0.5729 -0.1390 -0.1390 0.6266 0.6266 5.5148 5.5148 7.1606 7.1606 7.3514 7.3514 7.8047 7.8047 8.4538 8.4538 k = 0.0000 0.0000 0.1803 ( 6471 PWs) bands (ev): -17.3780 -17.3780 -17.0956 -17.0956 -16.5806 -16.5806 -16.4077 -16.4077 -12.4438 -12.4438 -12.2981 -12.2981 -10.2608 -10.2608 -10.1667 -10.1667 -7.7422 -7.7422 -7.5415 -7.5415 -7.0448 -7.0448 -6.7069 -6.7069 -5.7050 -5.7050 -5.5381 -5.5381 -5.3830 -5.3830 -5.1206 -5.1206 -4.6544 -4.6544 -4.4127 -4.4127 -4.1783 -4.1783 -3.6532 -3.6532 -3.2054 -3.2054 -2.8452 -2.8452 -0.9738 -0.9738 -0.5804 -0.5804 -0.1333 -0.1333 0.6235 0.6235 5.5160 5.5160 7.1431 7.1431 7.3666 7.3666 7.8075 7.8075 8.3967 8.3967 k = 0.0000 0.0000 0.2028 ( 6468 PWs) bands (ev): -17.3729 -17.3729 -17.0959 -17.0959 -16.5813 -16.5813 -16.4130 -16.4130 -12.4419 -12.4419 -12.2993 -12.2993 -10.2602 -10.2602 -10.1680 -10.1680 -7.7515 -7.7515 -7.5642 -7.5642 -7.0194 -7.0194 -6.6984 -6.6984 -5.7054 -5.7054 -5.5432 -5.5432 -5.3788 -5.3788 -5.1283 -5.1283 -4.6515 -4.6515 -4.4188 -4.4188 -4.1620 -4.1620 -3.6508 -3.6508 -3.2004 -3.2004 -2.8466 -2.8466 -0.9663 -0.9663 -0.5886 -0.5886 -0.1266 -0.1266 0.6197 0.6197 5.5177 5.5177 7.1220 7.1220 7.3833 7.3833 7.8100 7.8100 8.3432 8.3432 k = 0.0000 0.0000 0.2254 ( 6463 PWs) bands (ev): -17.3673 -17.3673 -17.0962 -17.0962 -16.5820 -16.5820 -16.4188 -16.4188 -12.4398 -12.4398 -12.3005 -12.3005 -10.2596 -10.2596 -10.1694 -10.1694 -7.7614 -7.7614 -7.5870 -7.5870 -6.9937 -6.9937 -6.6894 -6.6894 -5.7057 -5.7057 -5.5486 -5.5486 -5.3744 -5.3744 -5.1365 -5.1365 -4.6485 -4.6485 -4.4254 -4.4254 -4.1444 -4.1444 -3.6485 -3.6485 -3.1947 -3.1947 -2.8482 -2.8482 -0.9582 -0.9582 -0.5974 -0.5974 -0.1192 -0.1192 0.6152 0.6152 5.5201 5.5201 7.0970 7.0970 7.4012 7.4012 7.8121 7.8121 8.2943 8.2943 k = 0.0000 0.0000 0.2479 ( 6462 PWs) bands (ev): -17.3612 -17.3612 -17.0967 -17.0967 -16.5828 -16.5828 -16.4250 -16.4250 -12.4375 -12.4375 -12.3020 -12.3020 -10.2588 -10.2588 -10.1709 -10.1709 -7.7717 -7.7717 -7.6096 -7.6096 -6.9679 -6.9679 -6.6798 -6.6798 -5.7059 -5.7059 -5.5543 -5.5543 -5.3699 -5.3699 -5.1451 -5.1451 -4.6456 -4.6456 -4.4326 -4.4326 -4.1257 -4.1257 -3.6464 -3.6464 -3.1883 -3.1883 -2.8500 -2.8500 -0.9495 -0.9495 -0.6066 -0.6066 -0.1108 -0.1108 0.6099 0.6099 5.5233 5.5233 7.0678 7.0678 7.4201 7.4201 7.8137 7.8137 8.2509 8.2509 k = 0.0000 0.0000 0.2705 ( 6456 PWs) bands (ev): -17.3546 -17.3546 -17.0972 -17.0972 -16.5835 -16.5835 -16.4317 -16.4317 -12.4350 -12.4350 -12.3035 -12.3035 -10.2580 -10.2580 -10.1726 -10.1726 -7.7824 -7.7824 -7.6318 -7.6318 -6.9421 -6.9421 -6.6699 -6.6699 -5.7058 -5.7058 -5.5602 -5.5602 -5.3653 -5.3653 -5.1539 -5.1539 -4.6428 -4.6428 -4.4401 -4.4401 -4.1060 -4.1060 -3.6447 -3.6447 -3.1811 -3.1811 -2.8521 -2.8521 -0.9404 -0.9404 -0.6160 -0.6160 -0.1014 -0.1014 0.6037 0.6037 5.5273 5.5273 7.0341 7.0341 7.4398 7.4398 7.8147 7.8147 8.2135 8.2135 k = 0.0000 0.0000 0.2930 ( 6450 PWs) bands (ev): -17.3476 -17.3476 -17.0980 -17.0980 -16.5843 -16.5843 -16.4387 -16.4387 -12.4323 -12.4323 -12.3052 -12.3052 -10.2571 -10.2571 -10.1743 -10.1743 -7.7934 -7.7934 -7.6537 -7.6537 -6.9164 -6.9164 -6.6597 -6.6597 -5.7057 -5.7057 -5.5663 -5.5663 -5.3606 -5.3606 -5.1629 -5.1629 -4.6401 -4.6401 -4.4480 -4.4480 -4.0855 -4.0855 -3.6433 -3.6433 -3.1732 -3.1732 -2.8544 -2.8544 -0.9309 -0.9309 -0.6257 -0.6257 -0.0911 -0.0911 0.5966 0.5966 5.5324 5.5324 6.9960 6.9960 7.4601 7.4601 7.8152 7.8152 8.1824 8.1824 k = 0.0000 0.0000 0.3155 ( 6453 PWs) bands (ev): -17.3401 -17.3401 -17.0989 -17.0989 -16.5851 -16.5851 -16.4460 -16.4460 -12.4295 -12.4295 -12.3071 -12.3071 -10.2560 -10.2560 -10.1762 -10.1762 -7.8045 -7.8045 -7.6751 -7.6751 -6.8909 -6.8909 -6.6495 -6.6495 -5.7053 -5.7053 -5.5725 -5.5725 -5.3559 -5.3559 -5.1719 -5.1719 -4.6376 -4.6376 -4.4562 -4.4562 -4.0645 -4.0645 -3.6423 -3.6423 -3.1647 -3.1647 -2.8570 -2.8570 -0.9212 -0.9212 -0.6356 -0.6356 -0.0799 -0.0799 0.5886 0.5886 5.5386 5.5386 6.9534 6.9534 7.4807 7.4807 7.8152 7.8152 8.1576 8.1576 k = 0.0000 0.0000 0.3381 ( 6455 PWs) bands (ev): -17.3322 -17.3322 -17.1001 -17.1001 -16.5858 -16.5858 -16.4536 -16.4536 -12.4266 -12.4266 -12.3091 -12.3091 -10.2549 -10.2549 -10.1782 -10.1782 -7.8156 -7.8156 -7.6959 -7.6959 -6.8657 -6.8657 -6.6392 -6.6392 -5.7047 -5.7047 -5.5788 -5.5788 -5.3513 -5.3513 -5.1809 -5.1809 -4.6353 -4.6353 -4.4648 -4.4648 -4.0430 -4.0430 -3.6418 -3.6418 -3.1555 -3.1555 -2.8598 -2.8598 -0.9113 -0.9113 -0.6454 -0.6454 -0.0676 -0.0676 0.5795 0.5795 5.5461 5.5461 6.9068 6.9068 7.5016 7.5016 7.8150 7.8150 8.1388 8.1388 k = 0.0000 0.0000 0.3606 ( 6458 PWs) bands (ev): -17.3239 -17.3239 -17.1015 -17.1015 -16.5864 -16.5864 -16.4614 -16.4614 -12.4234 -12.4234 -12.3112 -12.3112 -10.2537 -10.2537 -10.1803 -10.1803 -7.8266 -7.8266 -7.7161 -7.7161 -6.8409 -6.8409 -6.6290 -6.6290 -5.7039 -5.7039 -5.5852 -5.5852 -5.3467 -5.3467 -5.1898 -5.1898 -4.6332 -4.6332 -4.4735 -4.4735 -4.0212 -4.0212 -3.6419 -3.6419 -3.1458 -3.1458 -2.8629 -2.8629 -0.9013 -0.9013 -0.6551 -0.6551 -0.0543 -0.0543 0.5693 0.5693 5.5550 5.5550 6.8565 6.8565 7.5224 7.5224 7.8147 7.8147 8.1255 8.1255 k = 0.0000 0.0000 0.3831 ( 6455 PWs) bands (ev): -17.3153 -17.3153 -17.1031 -17.1031 -16.5870 -16.5870 -16.4693 -16.4693 -12.4201 -12.4201 -12.3135 -12.3135 -10.2524 -10.2524 -10.1825 -10.1825 -7.8373 -7.8373 -7.7356 -7.7356 -6.8167 -6.8167 -6.6190 -6.6190 -5.7028 -5.7028 -5.5915 -5.5915 -5.3421 -5.3421 -5.1986 -5.1986 -4.6313 -4.6313 -4.4824 -4.4824 -3.9993 -3.9993 -3.6425 -3.6425 -3.1355 -3.1355 -2.8664 -2.8664 -0.8914 -0.8914 -0.6647 -0.6647 -0.0399 -0.0399 0.5581 0.5581 5.5655 5.5655 6.8031 6.8031 7.5431 7.5431 7.8145 7.8145 8.1172 8.1172 k = 0.0000 0.0000 0.4057 ( 6445 PWs) bands (ev): -17.3064 -17.3064 -17.1050 -17.1050 -16.5875 -16.5875 -16.4773 -16.4773 -12.4167 -12.4167 -12.3159 -12.3159 -10.2510 -10.2510 -10.1848 -10.1848 -7.8476 -7.8476 -7.7543 -7.7543 -6.7930 -6.7930 -6.6094 -6.6094 -5.7016 -5.7016 -5.5978 -5.5978 -5.3377 -5.3377 -5.2070 -5.2070 -4.6295 -4.6295 -4.4914 -4.4914 -3.9774 -3.9774 -3.6437 -3.6437 -3.1246 -3.1246 -2.8701 -2.8701 -0.8815 -0.8815 -0.6741 -0.6741 -0.0245 -0.0245 0.5458 0.5458 5.5775 5.5775 6.7471 6.7471 7.5634 7.5634 7.8146 7.8146 8.1134 8.1134 k = 0.0000 0.0000 0.4282 ( 6445 PWs) bands (ev): -17.2973 -17.2973 -17.1073 -17.1073 -16.5879 -16.5879 -16.4854 -16.4854 -12.4132 -12.4132 -12.3185 -12.3185 -10.2495 -10.2495 -10.1872 -10.1872 -7.8575 -7.8575 -7.7721 -7.7721 -6.7699 -6.7699 -6.6002 -6.6002 -5.7002 -5.7002 -5.6041 -5.6041 -5.3333 -5.3333 -5.2152 -5.2152 -4.6280 -4.6280 -4.5005 -4.5005 -3.9558 -3.9558 -3.6455 -3.6455 -3.1134 -3.1134 -2.8742 -2.8742 -0.8718 -0.8718 -0.6833 -0.6833 -0.0081 -0.0081 0.5323 0.5323 5.5913 5.5913 6.6892 6.6892 7.5832 7.5832 7.8149 7.8149 8.1138 8.1138 k = 0.0000 0.0000 0.4508 ( 6450 PWs) bands (ev): -17.2879 -17.2879 -17.1100 -17.1100 -16.5881 -16.5881 -16.4934 -16.4934 -12.4096 -12.4096 -12.3212 -12.3212 -10.2478 -10.2478 -10.1896 -10.1896 -7.8669 -7.8669 -7.7891 -7.7891 -6.7477 -6.7477 -6.5916 -6.5916 -5.6986 -5.6986 -5.6103 -5.6103 -5.3291 -5.3291 -5.2231 -5.2231 -4.6266 -4.6266 -4.5095 -4.5095 -3.9344 -3.9344 -3.6479 -3.6479 -3.1019 -3.1019 -2.8786 -2.8786 -0.8624 -0.8624 -0.6921 -0.6921 0.0093 0.0093 0.5178 0.5178 5.6070 5.6070 6.6299 6.6299 7.6025 7.6025 7.8152 7.8152 8.1178 8.1178 k = 0.0000 0.0000 0.4733 ( 6452 PWs) bands (ev): -17.2784 -17.2784 -17.1130 -17.1130 -16.5881 -16.5881 -16.5013 -16.5013 -12.4059 -12.4059 -12.3240 -12.3240 -10.2461 -10.2461 -10.1921 -10.1921 -7.8756 -7.8756 -7.8052 -7.8052 -6.7263 -6.7263 -6.5837 -6.5837 -5.6969 -5.6969 -5.6163 -5.6163 -5.3251 -5.3251 -5.2306 -5.2306 -4.6252 -4.6252 -4.5186 -4.5186 -3.9134 -3.9134 -3.6510 -3.6510 -3.0901 -3.0901 -2.8834 -2.8834 -0.8533 -0.8533 -0.7006 -0.7006 0.0276 0.0276 0.5021 0.5021 5.6246 5.6246 6.5699 6.5699 7.6211 7.6211 7.8155 7.8155 8.1253 8.1253 k = 0.0000 0.0000 0.4958 ( 6451 PWs) bands (ev): -17.2687 -17.2687 -17.1164 -17.1164 -16.5880 -16.5880 -16.5091 -16.5091 -12.4021 -12.4021 -12.3269 -12.3269 -10.2442 -10.2442 -10.1946 -10.1946 -7.8836 -7.8836 -7.8202 -7.8202 -6.7058 -6.7058 -6.5766 -6.5766 -5.6950 -5.6950 -5.6222 -5.6222 -5.3211 -5.3211 -5.2376 -5.2376 -4.6239 -4.6239 -4.5274 -4.5274 -3.8930 -3.8930 -3.6547 -3.6547 -3.0781 -3.0781 -2.8886 -2.8886 -0.8445 -0.8445 -0.7087 -0.7087 0.0469 0.0469 0.4854 0.4854 5.6443 5.6443 6.5096 6.5096 7.6390 7.6390 7.8155 7.8155 8.1361 8.1361 k = 0.0000 0.0000 0.5184 ( 6454 PWs) bands (ev): -17.2589 -17.2589 -17.1202 -17.1202 -16.5876 -16.5876 -16.5166 -16.5166 -12.3982 -12.3982 -12.3300 -12.3300 -10.2423 -10.2423 -10.1972 -10.1972 -7.8908 -7.8908 -7.8343 -7.8343 -6.6864 -6.6864 -6.5705 -6.5705 -5.6930 -5.6930 -5.6279 -5.6279 -5.3174 -5.3174 -5.2442 -5.2442 -4.6225 -4.6225 -4.5361 -4.5361 -3.8732 -3.8732 -3.6591 -3.6591 -3.0661 -3.0661 -2.8942 -2.8942 -0.8360 -0.8360 -0.7165 -0.7165 0.0671 0.0671 0.4677 0.4677 5.6661 5.6661 6.4495 6.4495 7.6561 7.6561 7.8149 7.8149 8.1500 8.1500 k = 0.0000 0.0000 0.5409 ( 6454 PWs) bands (ev): -17.2491 -17.2491 -17.1245 -17.1245 -16.5869 -16.5869 -16.5239 -16.5239 -12.3943 -12.3943 -12.3332 -12.3332 -10.2403 -10.2403 -10.1999 -10.1999 -7.8971 -7.8971 -7.8473 -7.8473 -6.6681 -6.6681 -6.5653 -6.5653 -5.6909 -5.6909 -5.6334 -5.6334 -5.3137 -5.3137 -5.2504 -5.2504 -4.6210 -4.6210 -4.5446 -4.5446 -3.8541 -3.8541 -3.6642 -3.6642 -3.0540 -3.0540 -2.9003 -2.9003 -0.8279 -0.8279 -0.7240 -0.7240 0.0881 0.0881 0.4490 0.4490 5.6902 5.6902 6.3899 6.3899 7.6723 7.6723 7.8137 7.8137 8.1668 8.1668 k = 0.0000 0.0000 0.5635 ( 6450 PWs) bands (ev): -17.2393 -17.2393 -17.1292 -17.1292 -16.5860 -16.5860 -16.5310 -16.5310 -12.3903 -12.3903 -12.3365 -12.3365 -10.2382 -10.2382 -10.2025 -10.2025 -7.9025 -7.9025 -7.8592 -7.8592 -6.6509 -6.6509 -6.5612 -6.5612 -5.6886 -5.6886 -5.6387 -5.6387 -5.3102 -5.3102 -5.2562 -5.2562 -4.6194 -4.6194 -4.5528 -4.5528 -3.8357 -3.8357 -3.6699 -3.6699 -3.0420 -3.0420 -2.9067 -2.9067 -0.8202 -0.8202 -0.7310 -0.7310 0.1097 0.1097 0.4294 0.4294 5.7165 5.7165 6.3314 6.3314 7.6877 7.6877 7.8116 7.8116 8.1862 8.1862 k = 0.0000 0.0000 0.5860 ( 6448 PWs) bands (ev): -17.2296 -17.2296 -17.1345 -17.1345 -16.5847 -16.5847 -16.5376 -16.5376 -12.3863 -12.3863 -12.3399 -12.3399 -10.2360 -10.2360 -10.2052 -10.2052 -7.9068 -7.9068 -7.8700 -7.8700 -6.6351 -6.6351 -6.5583 -6.5583 -5.6862 -5.6862 -5.6437 -5.6437 -5.3067 -5.3067 -5.2615 -5.2615 -4.6175 -4.6175 -4.5606 -4.5606 -3.8182 -3.8182 -3.6764 -3.6764 -3.0301 -3.0301 -2.9136 -2.9136 -0.8128 -0.8128 -0.7378 -0.7378 0.1321 0.1321 0.4089 0.4089 5.7452 5.7452 6.2740 6.2740 7.7023 7.7023 7.8087 7.8087 8.2080 8.2080 k = 0.0000 0.0000 0.6085 ( 6437 PWs) bands (ev): -17.2200 -17.2200 -17.1401 -17.1401 -16.5831 -16.5831 -16.5439 -16.5439 -12.3823 -12.3823 -12.3435 -12.3435 -10.2337 -10.2337 -10.2079 -10.2079 -7.9102 -7.9102 -7.8796 -7.8796 -6.6205 -6.6205 -6.5566 -6.5566 -5.6837 -5.6837 -5.6485 -5.6485 -5.3034 -5.3034 -5.2665 -5.2665 -4.6152 -4.6152 -4.5680 -4.5680 -3.8015 -3.8015 -3.6835 -3.6835 -3.0184 -3.0184 -2.9209 -2.9209 -0.8058 -0.8058 -0.7443 -0.7443 0.1549 0.1549 0.3877 0.3877 5.7763 5.7763 6.2182 6.2182 7.7160 7.7160 7.8048 7.8048 8.2318 8.2318 k = 0.0000 0.0000 0.6311 ( 6434 PWs) bands (ev): -17.2106 -17.2106 -17.1463 -17.1463 -16.5811 -16.5811 -16.5498 -16.5498 -12.3783 -12.3783 -12.3471 -12.3471 -10.2313 -10.2313 -10.2106 -10.2106 -7.9124 -7.9124 -7.8880 -7.8880 -6.6074 -6.6074 -6.5563 -6.5563 -5.6810 -5.6810 -5.6530 -5.6530 -5.3001 -5.3001 -5.2711 -5.2711 -4.6127 -4.6127 -4.5750 -4.5750 -3.7857 -3.7857 -3.6915 -3.6915 -3.0069 -3.0069 -2.9287 -2.9287 -0.7991 -0.7991 -0.7506 -0.7506 0.1782 0.1782 0.3657 0.3657 5.8098 5.8098 6.1641 6.1641 7.7288 7.7288 7.8000 7.8000 8.2573 8.2573 k = 0.0000 0.0000 0.6536 ( 6444 PWs) bands (ev): -17.2014 -17.2014 -17.1529 -17.1529 -16.5787 -16.5787 -16.5553 -16.5553 -12.3742 -12.3742 -12.3508 -12.3508 -10.2289 -10.2289 -10.2133 -10.2133 -7.9135 -7.9135 -7.8953 -7.8953 -6.5957 -6.5957 -6.5574 -6.5574 -5.6782 -5.6782 -5.6573 -5.6573 -5.2968 -5.2968 -5.2754 -5.2754 -4.6097 -4.6097 -4.5815 -4.5815 -3.7708 -3.7708 -3.7003 -3.7003 -2.9958 -2.9958 -2.9370 -2.9370 -0.7927 -0.7927 -0.7567 -0.7567 0.2017 0.2017 0.3432 0.3432 5.8457 5.8457 6.1120 6.1120 7.7407 7.7407 7.7942 7.7942 8.2839 8.2839 k = 0.0000 0.0000 0.6761 ( 6434 PWs) bands (ev): -17.1924 -17.1924 -17.1600 -17.1600 -16.5759 -16.5759 -16.5604 -16.5604 -12.3702 -12.3702 -12.3545 -12.3545 -10.2264 -10.2264 -10.2160 -10.2160 -7.9135 -7.9135 -7.9013 -7.9013 -6.5855 -6.5855 -6.5600 -6.5600 -5.6752 -5.6752 -5.6613 -5.6613 -5.2935 -5.2935 -5.2794 -5.2794 -4.6063 -4.6063 -4.5875 -4.5875 -3.7568 -3.7568 -3.7099 -3.7099 -2.9849 -2.9849 -2.9457 -2.9457 -0.7864 -0.7864 -0.7627 -0.7627 0.2255 0.2255 0.3202 0.3202 5.8842 5.8842 6.0618 6.0618 7.7518 7.7518 7.7875 7.7875 8.3113 8.3113 k = 0.0000 0.0000 0.6987 ( 6427 PWs) bands (ev): -17.1838 -17.1838 -17.1675 -17.1675 -16.5727 -16.5727 -16.5649 -16.5649 -12.3662 -12.3662 -12.3584 -12.3584 -10.2239 -10.2239 -10.2186 -10.2186 -7.9122 -7.9122 -7.9062 -7.9062 -6.5768 -6.5768 -6.5641 -6.5641 -5.6721 -5.6721 -5.6651 -5.6651 -5.2902 -5.2902 -5.2832 -5.2832 -4.6023 -4.6023 -4.5930 -4.5930 -3.7437 -3.7437 -3.7203 -3.7203 -2.9745 -2.9745 -2.9548 -2.9548 -0.7804 -0.7804 -0.7686 -0.7686 0.2494 0.2494 0.2968 0.2968 5.9250 5.9250 6.0139 6.0139 7.7620 7.7620 7.7799 7.7799 8.3389 8.3389 k = 0.0000 0.0000 0.7212 ( 6422 PWs) bands (ev): -17.1755 -17.1755 -17.1755 -17.1755 -16.5690 -16.5690 -16.5690 -16.5690 -12.3623 -12.3623 -12.3623 -12.3623 -10.2213 -10.2213 -10.2213 -10.2213 -7.9098 -7.9098 -7.9098 -7.9098 -6.5697 -6.5697 -6.5697 -6.5697 -5.6687 -5.6687 -5.6687 -5.6687 -5.2867 -5.2867 -5.2867 -5.2867 -4.5979 -4.5979 -4.5979 -4.5979 -3.7316 -3.7316 -3.7316 -3.7316 -2.9644 -2.9644 -2.9644 -2.9644 -0.7744 -0.7744 -0.7744 -0.7744 0.2732 0.2732 0.2732 0.2732 5.9683 5.9683 5.9683 5.9683 7.7714 7.7714 7.7714 7.7714 8.3662 8.3662 k = 0.0000 0.0000 0.7212 ( 6422 PWs) bands (ev): -17.1755 -17.1755 -17.1755 -17.1755 -16.5690 -16.5690 -16.5690 -16.5690 -12.3623 -12.3623 -12.3623 -12.3623 -10.2213 -10.2213 -10.2213 -10.2213 -7.9098 -7.9098 -7.9098 -7.9098 -6.5697 -6.5697 -6.5697 -6.5697 -5.6687 -5.6687 -5.6687 -5.6687 -5.2867 -5.2867 -5.2867 -5.2867 -4.5979 -4.5979 -4.5979 -4.5979 -3.7316 -3.7316 -3.7316 -3.7316 -2.9644 -2.9644 -2.9644 -2.9644 -0.7744 -0.7744 -0.7744 -0.7744 0.2732 0.2732 0.2732 0.2732 5.9683 5.9683 5.9683 5.9683 7.7714 7.7714 7.7714 7.7714 8.3662 8.3662 k = 0.0000 0.0219 0.7212 ( 6430 PWs) bands (ev): -17.1754 -17.1754 -17.1753 -17.1753 -16.5739 -16.5739 -16.5643 -16.5643 -12.3662 -12.3662 -12.3588 -12.3588 -10.2244 -10.2244 -10.2191 -10.2191 -7.9113 -7.9113 -7.9075 -7.9075 -6.5758 -6.5758 -6.5642 -6.5642 -5.6713 -5.6713 -5.6648 -5.6648 -5.2909 -5.2909 -5.2816 -5.2816 -4.6004 -4.6004 -4.5958 -4.5958 -3.7352 -3.7352 -3.7270 -3.7270 -2.9677 -2.9677 -2.9621 -2.9621 -0.7906 -0.7906 -0.7588 -0.7588 0.2597 0.2597 0.2873 0.2873 5.9671 5.9671 5.9710 5.9710 7.7524 7.7524 7.7849 7.7849 8.3312 8.3312 k = 0.0000 0.0439 0.7212 ( 6437 PWs) bands (ev): -17.1750 -17.1750 -17.1749 -17.1749 -16.5788 -16.5788 -16.5596 -16.5596 -12.3706 -12.3706 -12.3557 -12.3557 -10.2285 -10.2285 -10.2178 -10.2178 -7.9120 -7.9120 -7.9045 -7.9045 -6.5824 -6.5824 -6.5593 -6.5593 -5.6726 -5.6726 -5.6594 -5.6594 -5.2940 -5.2940 -5.2755 -5.2755 -4.6032 -4.6032 -4.5940 -4.5940 -3.7380 -3.7380 -3.7217 -3.7217 -2.9719 -2.9719 -2.9608 -2.9608 -0.8073 -0.8073 -0.7439 -0.7439 0.2469 0.2469 0.3020 0.3020 5.9673 5.9673 5.9751 5.9751 7.7264 7.7264 7.7941 7.7941 8.2909 8.2909 k = 0.0000 0.0658 0.7212 ( 6437 PWs) bands (ev): -17.1744 -17.1744 -17.1742 -17.1742 -16.5838 -16.5838 -16.5550 -16.5550 -12.3754 -12.3754 -12.3531 -12.3531 -10.2335 -10.2335 -10.2175 -10.2175 -7.9120 -7.9120 -7.9006 -7.9006 -6.5896 -6.5896 -6.5549 -6.5549 -5.6725 -5.6725 -5.6528 -5.6528 -5.2962 -5.2962 -5.2685 -5.2685 -4.6062 -4.6062 -4.5926 -4.5926 -3.7399 -3.7399 -3.7156 -3.7156 -2.9770 -2.9770 -2.9603 -2.9603 -0.8244 -0.8244 -0.7297 -0.7297 0.2350 0.2350 0.3170 0.3170 5.9689 5.9689 5.9808 5.9808 7.6917 7.6917 7.7995 7.7995 8.2482 8.2482 k = 0.0000 0.0877 0.7212 ( 6441 PWs) bands (ev): -17.1736 -17.1736 -17.1733 -17.1733 -16.5888 -16.5888 -16.5506 -16.5506 -12.3805 -12.3805 -12.3509 -12.3509 -10.2394 -10.2394 -10.2182 -10.2182 -7.9111 -7.9111 -7.8960 -7.8960 -6.5974 -6.5974 -6.5512 -6.5512 -5.6710 -5.6710 -5.6449 -5.6449 -5.2973 -5.2973 -5.2606 -5.2606 -4.6095 -4.6095 -4.5914 -4.5914 -3.7408 -3.7408 -3.7088 -3.7088 -2.9831 -2.9831 -2.9607 -2.9607 -0.8419 -0.8419 -0.7162 -0.7162 0.2242 0.2242 0.3323 0.3323 5.9720 5.9720 5.9878 5.9878 7.6468 7.6468 7.8019 7.8019 8.2066 8.2066 k = 0.0000 0.1096 0.7212 ( 6446 PWs) bands (ev): -17.1726 -17.1726 -17.1720 -17.1720 -16.5938 -16.5938 -16.5462 -16.5462 -12.3861 -12.3861 -12.3492 -12.3492 -10.2460 -10.2460 -10.2199 -10.2199 -7.9096 -7.9096 -7.8906 -7.8906 -6.6056 -6.6056 -6.5482 -6.5482 -5.6682 -5.6682 -5.6358 -5.6358 -5.2973 -5.2973 -5.2519 -5.2519 -4.6131 -4.6131 -4.5907 -4.5907 -3.7407 -3.7407 -3.7014 -3.7014 -2.9900 -2.9900 -2.9620 -2.9620 -0.8595 -0.8595 -0.7037 -0.7037 0.2145 0.2145 0.3477 0.3477 5.9765 5.9765 5.9963 5.9963 7.5907 7.5907 7.8014 7.8014 8.1690 8.1690 k = 0.0000 0.1316 0.7212 ( 6437 PWs) bands (ev): -17.1714 -17.1714 -17.1705 -17.1705 -16.5989 -16.5989 -16.5419 -16.5419 -12.3919 -12.3919 -12.3479 -12.3479 -10.2534 -10.2534 -10.2225 -10.2225 -7.9073 -7.9073 -7.8844 -7.8844 -6.6143 -6.6143 -6.5458 -6.5458 -5.6641 -5.6641 -5.6256 -5.6256 -5.2965 -5.2965 -5.2426 -5.2426 -4.6168 -4.6168 -4.5903 -4.5903 -3.7396 -3.7396 -3.6934 -3.6934 -2.9977 -2.9977 -2.9641 -2.9641 -0.8774 -0.8774 -0.6921 -0.6921 0.2060 0.2060 0.3630 0.3630 5.9823 5.9823 6.0062 6.0062 7.5236 7.5236 7.7982 7.7982 8.1374 8.1374 k = 0.0000 0.1535 0.7212 ( 6439 PWs) bands (ev): -17.1701 -17.1701 -17.1688 -17.1688 -16.6040 -16.6040 -16.5378 -16.5378 -12.3980 -12.3980 -12.3471 -12.3471 -10.2614 -10.2614 -10.2259 -10.2259 -7.9042 -7.9042 -7.8775 -7.8775 -6.6234 -6.6234 -6.5441 -6.5441 -5.6588 -5.6588 -5.6143 -5.6143 -5.2947 -5.2947 -5.2325 -5.2325 -4.6207 -4.6207 -4.5902 -4.5902 -3.7376 -3.7376 -3.6849 -3.6849 -3.0062 -3.0062 -2.9669 -2.9669 -0.8954 -0.8954 -0.6815 -0.6815 0.1988 0.1988 0.3783 0.3783 5.9895 5.9895 6.0175 6.0175 7.4465 7.4465 7.7922 7.7922 8.1122 8.1122 k = 0.0000 0.1754 0.7212 ( 6436 PWs) bands (ev): -17.1687 -17.1687 -17.1667 -17.1667 -16.6090 -16.6090 -16.5337 -16.5337 -12.4044 -12.4044 -12.3467 -12.3467 -10.2701 -10.2701 -10.2302 -10.2302 -7.9004 -7.9004 -7.8699 -7.8699 -6.6330 -6.6330 -6.5431 -6.5431 -5.6524 -5.6524 -5.6020 -5.6020 -5.2921 -5.2921 -5.2220 -5.2220 -4.6247 -4.6247 -4.5904 -4.5904 -3.7346 -3.7346 -3.6760 -3.6760 -3.0156 -3.0156 -2.9704 -2.9704 -0.9134 -0.9134 -0.6719 -0.6719 0.1931 0.1931 0.3932 0.3932 5.9981 5.9981 6.0301 6.0301 7.3615 7.3615 7.7835 7.7835 8.0929 8.0929 k = 0.0000 0.1973 0.7212 ( 6434 PWs) bands (ev): -17.1672 -17.1672 -17.1644 -17.1644 -16.6141 -16.6141 -16.5298 -16.5298 -12.4110 -12.4110 -12.3467 -12.3467 -10.2793 -10.2793 -10.2353 -10.2353 -7.8960 -7.8960 -7.8615 -7.8615 -6.6431 -6.6431 -6.5428 -6.5428 -5.6448 -5.6448 -5.5888 -5.5888 -5.2887 -5.2887 -5.2110 -5.2110 -4.6288 -4.6288 -4.5909 -4.5909 -3.7306 -3.7306 -3.6669 -3.6669 -3.0256 -3.0256 -2.9745 -2.9745 -0.9314 -0.9314 -0.6634 -0.6634 0.1888 0.1888 0.4078 0.4078 6.0079 6.0079 6.0441 6.0441 7.2706 7.2706 7.7721 7.7721 8.0788 8.0788 k = 0.0000 0.2193 0.7212 ( 6441 PWs) bands (ev): -17.1656 -17.1656 -17.1619 -17.1619 -16.6190 -16.6190 -16.5260 -16.5260 -12.4178 -12.4178 -12.3471 -12.3471 -10.2889 -10.2889 -10.2412 -10.2412 -7.8908 -7.8908 -7.8524 -7.8524 -6.6535 -6.6535 -6.5433 -6.5433 -5.6361 -5.6361 -5.5749 -5.5749 -5.2846 -5.2846 -5.1996 -5.1996 -4.6329 -4.6329 -4.5917 -4.5917 -3.7256 -3.7256 -3.6575 -3.6575 -3.0362 -3.0362 -2.9792 -2.9792 -0.9494 -0.9494 -0.6559 -0.6559 0.1861 0.1861 0.4219 0.4219 6.0190 6.0190 6.0594 6.0594 7.1757 7.1757 7.7578 7.7578 8.0690 8.0690 k = 0.0000 0.2412 0.7212 ( 6435 PWs) bands (ev): -17.1640 -17.1640 -17.1592 -17.1592 -16.6239 -16.6239 -16.5223 -16.5223 -12.4247 -12.4247 -12.3478 -12.3478 -10.2988 -10.2988 -10.2477 -10.2477 -7.8850 -7.8850 -7.8427 -7.8427 -6.6643 -6.6643 -6.5446 -6.5446 -5.6265 -5.6265 -5.5603 -5.5603 -5.2799 -5.2799 -5.1879 -5.1879 -4.6370 -4.6370 -4.5928 -4.5928 -3.7197 -3.7197 -3.6480 -3.6480 -3.0475 -3.0475 -2.9844 -2.9844 -0.9671 -0.9671 -0.6495 -0.6495 0.1849 0.1849 0.4354 0.4354 6.0313 6.0313 6.0760 6.0760 7.0783 7.0783 7.7409 7.7409 8.0625 8.0625 k = 0.0000 0.2631 0.7212 ( 6437 PWs) bands (ev): -17.1624 -17.1624 -17.1562 -17.1562 -16.6286 -16.6286 -16.5187 -16.5187 -12.4316 -12.4316 -12.3488 -12.3488 -10.3090 -10.3090 -10.2548 -10.2548 -7.8786 -7.8786 -7.8324 -7.8324 -6.6755 -6.6755 -6.5466 -6.5466 -5.6160 -5.6160 -5.5452 -5.5452 -5.2747 -5.2747 -5.1761 -5.1761 -4.6411 -4.6411 -4.5941 -4.5941 -3.7128 -3.7128 -3.6385 -3.6385 -3.0592 -3.0592 -2.9900 -2.9900 -0.9847 -0.9847 -0.6441 -0.6441 0.1853 0.1853 0.4482 0.4482 6.0447 6.0447 6.0939 6.0939 6.9798 6.9798 7.7213 7.7213 8.0588 8.0588 k = 0.0000 0.2850 0.7212 ( 6434 PWs) bands (ev): -17.1609 -17.1609 -17.1531 -17.1531 -16.6332 -16.6332 -16.5152 -16.5152 -12.4387 -12.4387 -12.3501 -12.3501 -10.3194 -10.3194 -10.2625 -10.2625 -7.8716 -7.8716 -7.8215 -7.8215 -6.6870 -6.6870 -6.5495 -6.5495 -5.6046 -5.6046 -5.5297 -5.5297 -5.2691 -5.2691 -5.1641 -5.1641 -4.6450 -4.6450 -4.5956 -4.5956 -3.7051 -3.7051 -3.6291 -3.6291 -3.0714 -3.0714 -2.9959 -2.9959 -1.0021 -1.0021 -0.6397 -0.6397 0.1873 0.1873 0.4602 0.4602 6.0594 6.0594 6.1130 6.1130 6.8811 6.8811 7.6993 7.6993 8.0574 8.0574 k = 0.0000 0.3070 0.7212 ( 6432 PWs) bands (ev): -17.1596 -17.1596 -17.1497 -17.1497 -16.6376 -16.6376 -16.5118 -16.5118 -12.4457 -12.4457 -12.3516 -12.3516 -10.3298 -10.3298 -10.2705 -10.2705 -7.8640 -7.8640 -7.8100 -7.8100 -6.6988 -6.6988 -6.5532 -6.5532 -5.5926 -5.5926 -5.5140 -5.5140 -5.2632 -5.2632 -5.1522 -5.1522 -4.6487 -4.6487 -4.5973 -4.5973 -3.6966 -3.6966 -3.6200 -3.6200 -3.0839 -3.0839 -3.0020 -3.0020 -1.0191 -1.0191 -0.6362 -0.6362 0.1907 0.1907 0.4712 0.4712 6.0751 6.0751 6.1332 6.1332 6.7832 6.7832 7.6751 7.6751 8.0578 8.0578 k = 0.0000 0.3289 0.7212 ( 6431 PWs) bands (ev): -17.1584 -17.1584 -17.1463 -17.1463 -16.6418 -16.6418 -16.5085 -16.5085 -12.4527 -12.4527 -12.3533 -12.3533 -10.3402 -10.3402 -10.2790 -10.2790 -7.8558 -7.8558 -7.7980 -7.7980 -6.7108 -6.7108 -6.5577 -6.5577 -5.5799 -5.5799 -5.4983 -5.4983 -5.2571 -5.2571 -5.1404 -5.1404 -4.6522 -4.6522 -4.5992 -4.5992 -3.6874 -3.6874 -3.6113 -3.6113 -3.0967 -3.0967 -3.0083 -3.0083 -1.0358 -1.0358 -0.6335 -0.6335 0.1956 0.1956 0.4813 0.4813 6.0920 6.0920 6.1547 6.1547 6.6868 6.6868 7.6493 7.6493 8.0597 8.0597 k = 0.0000 0.3508 0.7212 ( 6431 PWs) bands (ev): -17.1574 -17.1574 -17.1427 -17.1427 -16.6458 -16.6458 -16.5053 -16.5053 -12.4596 -12.4596 -12.3552 -12.3552 -10.3505 -10.3505 -10.2878 -10.2878 -7.8470 -7.8470 -7.7856 -7.7856 -6.7230 -6.7230 -6.5631 -6.5631 -5.5667 -5.5667 -5.4826 -5.4826 -5.2509 -5.2509 -5.1287 -5.1287 -4.6554 -4.6554 -4.6013 -4.6013 -3.6774 -3.6774 -3.6030 -3.6030 -3.1097 -3.1097 -3.0146 -3.0146 -1.0520 -1.0520 -0.6316 -0.6316 0.2019 0.2019 0.4903 0.4903 6.1099 6.1099 6.1773 6.1773 6.5923 6.5923 7.6221 7.6221 8.0627 8.0627 k = 0.0000 0.3727 0.7212 ( 6433 PWs) bands (ev): -17.1566 -17.1566 -17.1390 -17.1390 -16.6495 -16.6495 -16.5022 -16.5022 -12.4663 -12.4663 -12.3572 -12.3572 -10.3605 -10.3605 -10.2967 -10.2967 -7.8378 -7.8378 -7.7728 -7.7728 -6.7354 -6.7354 -6.5693 -6.5693 -5.5531 -5.5531 -5.4671 -5.4671 -5.2447 -5.2447 -5.1173 -5.1173 -4.6583 -4.6583 -4.6035 -4.6035 -3.6668 -3.6668 -3.5954 -3.5954 -3.1228 -3.1228 -3.0209 -3.0209 -1.0678 -1.0678 -0.6304 -0.6304 0.2095 0.2095 0.4982 0.4982 6.1287 6.1287 6.2011 6.2011 6.5004 6.5004 7.5940 7.5940 8.0666 8.0666 k = 0.0000 0.3947 0.7212 ( 6431 PWs) bands (ev): -17.1562 -17.1562 -17.1352 -17.1352 -16.6529 -16.6529 -16.4992 -16.4992 -12.4729 -12.4729 -12.3593 -12.3593 -10.3702 -10.3702 -10.3057 -10.3057 -7.8281 -7.8281 -7.7597 -7.7597 -6.7478 -6.7478 -6.5764 -6.5764 -5.5391 -5.5391 -5.4520 -5.4520 -5.2387 -5.2387 -5.1061 -5.1061 -4.6608 -4.6608 -4.6058 -4.6058 -3.6557 -3.6557 -3.5885 -3.5885 -3.1360 -3.1360 -3.0271 -3.0271 -1.0831 -1.0831 -0.6297 -0.6297 0.2184 0.2184 0.5048 0.5048 6.1483 6.1483 6.2259 6.2259 6.4116 6.4116 7.5655 7.5655 8.0709 8.0709 k = 0.0000 0.4166 0.7212 ( 6441 PWs) bands (ev): -17.1562 -17.1562 -17.1314 -17.1314 -16.6559 -16.6559 -16.4963 -16.4963 -12.4793 -12.4793 -12.3614 -12.3614 -10.3796 -10.3796 -10.3148 -10.3148 -7.8180 -7.8180 -7.7463 -7.7463 -6.7604 -6.7604 -6.5845 -6.5845 -5.5250 -5.5250 -5.4375 -5.4375 -5.2329 -5.2329 -5.0954 -5.0954 -4.6629 -4.6629 -4.6082 -4.6082 -3.6441 -3.6441 -3.5825 -3.5825 -3.1491 -3.1491 -3.0331 -3.0331 -1.0979 -1.0979 -0.6295 -0.6295 0.2284 0.2284 0.5101 0.5101 6.1677 6.1677 6.2518 6.2518 6.3272 6.3272 7.5371 7.5371 8.0753 8.0753 k = 0.0000 0.4385 0.7212 ( 6448 PWs) bands (ev): -17.1565 -17.1565 -17.1275 -17.1275 -16.6585 -16.6585 -16.4934 -16.4934 -12.4854 -12.4854 -12.3636 -12.3636 -10.3884 -10.3884 -10.3239 -10.3239 -7.8075 -7.8075 -7.7327 -7.7327 -6.7729 -6.7729 -6.5934 -6.5934 -5.5108 -5.5108 -5.4236 -5.4236 -5.2274 -5.2274 -5.0850 -5.0850 -4.6646 -4.6646 -4.6107 -4.6107 -3.6321 -3.6321 -3.5775 -3.5775 -3.1622 -3.1622 -3.0388 -3.0388 -1.1121 -1.1121 -0.6297 -0.6297 0.2395 0.2395 0.5140 0.5140 6.1811 6.1811 6.2534 6.2534 6.2786 6.2786 7.5091 7.5091 8.0794 8.0794 k = 0.0000 0.4604 0.7212 ( 6458 PWs) bands (ev): -17.1573 -17.1573 -17.1237 -17.1237 -16.6608 -16.6608 -16.4906 -16.4906 -12.4912 -12.4912 -12.3657 -12.3657 -10.3967 -10.3967 -10.3328 -10.3328 -7.7966 -7.7966 -7.7191 -7.7191 -6.7853 -6.7853 -6.6031 -6.6031 -5.4966 -5.4966 -5.4105 -5.4105 -5.2223 -5.2223 -5.0752 -5.0752 -4.6657 -4.6657 -4.6132 -4.6132 -3.6199 -3.6199 -3.5735 -3.5735 -3.1751 -3.1751 -3.0442 -3.0442 -1.1256 -1.1256 -0.6302 -0.6302 0.2515 0.2515 0.5165 0.5165 6.1465 6.1465 6.2324 6.2324 6.3065 6.3065 7.4821 7.4821 8.0827 8.0827 k = 0.0000 0.4824 0.7212 ( 6455 PWs) bands (ev): -17.1585 -17.1585 -17.1198 -17.1198 -16.6626 -16.6626 -16.4878 -16.4878 -12.4967 -12.4967 -12.3677 -12.3677 -10.4044 -10.4044 -10.3414 -10.3414 -7.7853 -7.7853 -7.7054 -7.7054 -6.7975 -6.7975 -6.6137 -6.6137 -5.4825 -5.4825 -5.3985 -5.3985 -5.2176 -5.2176 -5.0658 -5.0658 -4.6663 -4.6663 -4.6157 -4.6157 -3.6074 -3.6074 -3.5707 -3.5707 -3.1877 -3.1877 -3.0491 -3.0491 -1.1384 -1.1384 -0.6308 -0.6308 0.2643 0.2643 0.5176 0.5176 6.0770 6.0770 6.2514 6.2514 6.3353 6.3353 7.4565 7.4565 8.0847 8.0847 k = 0.0000 0.5043 0.7212 ( 6455 PWs) bands (ev): -17.1603 -17.1603 -17.1160 -17.1160 -16.6640 -16.6640 -16.4851 -16.4851 -12.5018 -12.5018 -12.3696 -12.3696 -10.4113 -10.4113 -10.3498 -10.3498 -7.7737 -7.7737 -7.6918 -7.6918 -6.8095 -6.8095 -6.6251 -6.6251 -5.4686 -5.4686 -5.3875 -5.3875 -5.2135 -5.2135 -5.0569 -5.0569 -4.6664 -4.6664 -4.6183 -4.6183 -3.5949 -3.5949 -3.5692 -3.5692 -3.2001 -3.2001 -3.0536 -3.0536 -1.1505 -1.1505 -0.6316 -0.6316 0.2779 0.2779 0.5172 0.5172 6.0066 6.0066 6.2766 6.2766 6.3649 6.3649 7.4328 7.4328 8.0848 8.0848 k = 0.0000 0.5262 0.7212 ( 6461 PWs) bands (ev): -17.1626 -17.1626 -17.1124 -17.1124 -16.6649 -16.6649 -16.4824 -16.4824 -12.5066 -12.5066 -12.3714 -12.3714 -10.4175 -10.4175 -10.3578 -10.3578 -7.7619 -7.7619 -7.6785 -7.6785 -6.8211 -6.8211 -6.6374 -6.6374 -5.4552 -5.4552 -5.3778 -5.3778 -5.2099 -5.2099 -5.0487 -5.0487 -4.6658 -4.6658 -4.6209 -4.6209 -3.5825 -3.5825 -3.5691 -3.5691 -3.2121 -3.2121 -3.0576 -3.0576 -1.1618 -1.1618 -0.6324 -0.6324 0.2921 0.2921 0.5153 0.5153 5.9393 5.9393 6.3043 6.3043 6.3953 6.3953 7.4112 7.4112 8.0826 8.0826 k = 0.0000 0.5262 0.7212 ( 6461 PWs) bands (ev): -17.1626 -17.1626 -17.1124 -17.1124 -16.6649 -16.6649 -16.4824 -16.4824 -12.5066 -12.5066 -12.3714 -12.3714 -10.4175 -10.4175 -10.3578 -10.3578 -7.7619 -7.7619 -7.6785 -7.6785 -6.8211 -6.8211 -6.6374 -6.6374 -5.4552 -5.4552 -5.3778 -5.3778 -5.2099 -5.2099 -5.0487 -5.0487 -4.6658 -4.6658 -4.6209 -4.6209 -3.5825 -3.5825 -3.5691 -3.5691 -3.2121 -3.2121 -3.0576 -3.0576 -1.1618 -1.1618 -0.6324 -0.6324 0.2921 0.2921 0.5153 0.5153 5.9393 5.9393 6.3043 6.3043 6.3953 6.3953 7.4112 7.4112 8.0826 8.0826 k = 0.0000 0.5369 0.7017 ( 6459 PWs) bands (ev): -17.1629 -17.1629 -17.1175 -17.1175 -16.6568 -16.6568 -16.4823 -16.4823 -12.5043 -12.5043 -12.3751 -12.3751 -10.4235 -10.4235 -10.3651 -10.3651 -7.7508 -7.7508 -7.6645 -7.6645 -6.8387 -6.8387 -6.6546 -6.6546 -5.4491 -5.4491 -5.3728 -5.3728 -5.2013 -5.2013 -5.0474 -5.0474 -4.6671 -4.6671 -4.6211 -4.6211 -3.5810 -3.5810 -3.5634 -3.5634 -3.2036 -3.2036 -3.0604 -3.0604 -1.1538 -1.1538 -0.6407 -0.6407 0.2932 0.2932 0.5207 0.5207 5.9166 5.9166 6.3772 6.3772 6.3788 6.3788 7.3822 7.3822 8.0595 8.0595 k = 0.0000 0.5477 0.6822 ( 6460 PWs) bands (ev): -17.1636 -17.1636 -17.1225 -17.1225 -16.6483 -16.6483 -16.4824 -16.4824 -12.5017 -12.5017 -12.3790 -12.3790 -10.4292 -10.4292 -10.3724 -10.3724 -7.7388 -7.7388 -7.6499 -7.6499 -6.8569 -6.8569 -6.6734 -6.6734 -5.4430 -5.4430 -5.3684 -5.3684 -5.1925 -5.1925 -5.0463 -5.0463 -4.6679 -4.6679 -4.6214 -4.6214 -3.5793 -3.5793 -3.5586 -3.5586 -3.1953 -3.1953 -3.0632 -3.0632 -1.1448 -1.1448 -0.6504 -0.6504 0.2959 0.2959 0.5247 0.5247 5.8970 5.8970 6.3619 6.3619 6.4535 6.4535 7.3566 7.3566 8.0337 8.0337 k = 0.0000 0.5584 0.6626 ( 6464 PWs) bands (ev): -17.1645 -17.1645 -17.1275 -17.1275 -16.6395 -16.6395 -16.4826 -16.4826 -12.4990 -12.4990 -12.3829 -12.3829 -10.4345 -10.4345 -10.3797 -10.3797 -7.7260 -7.7260 -7.6348 -7.6348 -6.8754 -6.8754 -6.6935 -6.6935 -5.4368 -5.4368 -5.3644 -5.3644 -5.1836 -5.1836 -5.0454 -5.0454 -4.6682 -4.6682 -4.6220 -4.6220 -3.5775 -3.5775 -3.5545 -3.5545 -3.1874 -3.1874 -3.0659 -3.0659 -1.1349 -1.1349 -0.6614 -0.6614 0.3000 0.3000 0.5274 0.5274 5.8808 5.8808 6.3444 6.3444 6.5324 6.5324 7.3347 7.3347 8.0055 8.0055 k = 0.0000 0.5691 0.6431 ( 6463 PWs) bands (ev): -17.1657 -17.1657 -17.1324 -17.1324 -16.6304 -16.6304 -16.4830 -16.4830 -12.4960 -12.4960 -12.3869 -12.3869 -10.4394 -10.4394 -10.3870 -10.3870 -7.7122 -7.7122 -7.6193 -7.6193 -6.8941 -6.8941 -6.7147 -6.7147 -5.4305 -5.4305 -5.3609 -5.3609 -5.1745 -5.1745 -5.0447 -5.0447 -4.6681 -4.6681 -4.6227 -4.6227 -3.5755 -3.5755 -3.5511 -3.5511 -3.1797 -3.1797 -3.0685 -3.0685 -1.1240 -1.1240 -0.6736 -0.6736 0.3055 0.3055 0.5287 0.5287 5.8682 5.8682 6.3260 6.3260 6.6137 6.6137 7.3168 7.3168 7.9752 7.9752 k = 0.0000 0.5798 0.6236 ( 6455 PWs) bands (ev): -17.1669 -17.1669 -17.1371 -17.1371 -16.6212 -16.6212 -16.4837 -16.4837 -12.4928 -12.4928 -12.3909 -12.3909 -10.4439 -10.4439 -10.3942 -10.3942 -7.6977 -7.6977 -7.6036 -7.6036 -6.9127 -6.9127 -6.7370 -6.7370 -5.4243 -5.4243 -5.3580 -5.3580 -5.1654 -5.1654 -5.0443 -5.0443 -4.6676 -4.6676 -4.6236 -4.6236 -3.5734 -3.5734 -3.5483 -3.5483 -3.1723 -3.1723 -3.0711 -3.0711 -1.1122 -1.1122 -0.6871 -0.6871 0.3124 0.3124 0.5288 0.5288 5.8593 5.8593 6.3066 6.3066 6.6971 6.6971 7.3033 7.3033 7.9430 7.9430 k = 0.0000 0.5906 0.6040 ( 6457 PWs) bands (ev): -17.1682 -17.1682 -17.1417 -17.1417 -16.6119 -16.6119 -16.4847 -16.4847 -12.4894 -12.4894 -12.3951 -12.3951 -10.4479 -10.4479 -10.4012 -10.4012 -7.6825 -7.6825 -7.5879 -7.5879 -6.9309 -6.9309 -6.7600 -6.7600 -5.4181 -5.4181 -5.3555 -5.3555 -5.1564 -5.1564 -5.0443 -5.0443 -4.6668 -4.6668 -4.6247 -4.6247 -3.5713 -3.5713 -3.5461 -3.5461 -3.1652 -3.1652 -3.0737 -3.0737 -1.0994 -1.0994 -0.7017 -0.7017 0.3203 0.3203 0.5276 0.5276 5.8540 5.8540 6.2860 6.2860 6.7825 6.7825 7.2943 7.2943 7.9092 7.9092 k = 0.0000 0.6013 0.5845 ( 6459 PWs) bands (ev): -17.1696 -17.1696 -17.1460 -17.1460 -16.6026 -16.6026 -16.4860 -16.4860 -12.4859 -12.4859 -12.3993 -12.3993 -10.4514 -10.4514 -10.4080 -10.4080 -7.6667 -7.6667 -7.5726 -7.5726 -6.9484 -6.9484 -6.7837 -6.7837 -5.4121 -5.4121 -5.3535 -5.3535 -5.1473 -5.1473 -5.0445 -5.0445 -4.6657 -4.6657 -4.6260 -4.6260 -3.5690 -3.5690 -3.5445 -3.5445 -3.1585 -3.1585 -3.0763 -3.0763 -1.0857 -1.0857 -0.7173 -0.7173 0.3293 0.3293 0.5251 0.5251 5.8523 5.8523 6.2639 6.2639 6.8696 6.8696 7.2900 7.2900 7.8741 7.8741 k = 0.0000 0.6120 0.5650 ( 6455 PWs) bands (ev): -17.1709 -17.1709 -17.1502 -17.1502 -16.5934 -16.5934 -16.4877 -16.4877 -12.4822 -12.4822 -12.4036 -12.4036 -10.4544 -10.4544 -10.4145 -10.4145 -7.6505 -7.6505 -7.5579 -7.5579 -6.9649 -6.9649 -6.8078 -6.8078 -5.4061 -5.4061 -5.3521 -5.3521 -5.1384 -5.1384 -5.0451 -5.0451 -4.6643 -4.6643 -4.6274 -4.6274 -3.5668 -3.5668 -3.5433 -3.5433 -3.1521 -3.1521 -3.0790 -3.0790 -1.0711 -1.0711 -0.7339 -0.7339 0.3392 0.3392 0.5215 0.5215 5.8541 5.8541 6.2406 6.2406 6.9582 6.9582 7.2903 7.2903 7.8379 7.8379 k = 0.0000 0.6228 0.5454 ( 6456 PWs) bands (ev): -17.1720 -17.1720 -17.1540 -17.1540 -16.5843 -16.5843 -16.4897 -16.4897 -12.4784 -12.4784 -12.4079 -12.4079 -10.4569 -10.4569 -10.4208 -10.4208 -7.6340 -7.6340 -7.5443 -7.5443 -6.9798 -6.9798 -6.8320 -6.8320 -5.4003 -5.4003 -5.3512 -5.3512 -5.1297 -5.1297 -5.0461 -5.0461 -4.6627 -4.6627 -4.6291 -4.6291 -3.5645 -3.5645 -3.5426 -3.5426 -3.1459 -3.1459 -3.0816 -3.0816 -1.0557 -1.0557 -0.7514 -0.7514 0.3499 0.3499 0.5167 0.5167 5.8593 5.8593 6.2159 6.2159 7.0478 7.0478 7.2952 7.2952 7.8012 7.8012 k = 0.0000 0.6335 0.5259 ( 6462 PWs) bands (ev): -17.1731 -17.1731 -17.1576 -17.1576 -16.5754 -16.5754 -16.4922 -16.4922 -12.4744 -12.4744 -12.4123 -12.4123 -10.4588 -10.4588 -10.4268 -10.4268 -7.6174 -7.6174 -7.5321 -7.5321 -6.9928 -6.9928 -6.8561 -6.8561 -5.3946 -5.3946 -5.3508 -5.3508 -5.1212 -5.1212 -5.0476 -5.0476 -4.6609 -4.6609 -4.6308 -4.6308 -3.5622 -3.5622 -3.5423 -3.5423 -3.1402 -3.1402 -3.0844 -3.0844 -1.0394 -1.0394 -0.7697 -0.7697 0.3612 0.3612 0.5108 0.5108 5.8677 5.8677 6.1901 6.1901 7.1381 7.1381 7.3047 7.3047 7.7644 7.7644 k = 0.0000 0.6442 0.5064 ( 6472 PWs) bands (ev): -17.1739 -17.1739 -17.1608 -17.1608 -16.5668 -16.5668 -16.4952 -16.4952 -12.4703 -12.4703 -12.4168 -12.4168 -10.4602 -10.4602 -10.4324 -10.4324 -7.6007 -7.6007 -7.5218 -7.5218 -7.0033 -7.0033 -6.8798 -6.8798 -5.3892 -5.3892 -5.3510 -5.3510 -5.1130 -5.1130 -5.0495 -5.0495 -4.6590 -4.6590 -4.6327 -4.6327 -3.5600 -3.5600 -3.5423 -3.5423 -3.1347 -3.1347 -3.0873 -3.0873 -1.0224 -1.0224 -0.7886 -0.7886 0.3729 0.3729 0.5039 0.5039 5.8791 5.8791 6.1634 6.1634 7.2284 7.2284 7.3183 7.3183 7.7281 7.7281 k = 0.0000 0.6549 0.4868 ( 6476 PWs) bands (ev): -17.1745 -17.1745 -17.1638 -17.1638 -16.5585 -16.5585 -16.4986 -16.4986 -12.4661 -12.4661 -12.4213 -12.4213 -10.4610 -10.4610 -10.4376 -10.4376 -7.5845 -7.5845 -7.5139 -7.5139 -7.0109 -7.0109 -6.9029 -6.9029 -5.3839 -5.3839 -5.3517 -5.3517 -5.1051 -5.1051 -5.0520 -5.0520 -4.6570 -4.6570 -4.6348 -4.6348 -3.5578 -3.5578 -3.5427 -3.5427 -3.1295 -3.1295 -3.0902 -3.0902 -1.0047 -1.0047 -0.8080 -0.8080 0.3850 0.3850 0.4961 0.4961 5.8934 5.8934 6.1360 6.1360 7.3173 7.3173 7.3359 7.3359 7.6939 7.6939 k = 0.0000 0.6657 0.4673 ( 6471 PWs) bands (ev): -17.1749 -17.1749 -17.1663 -17.1663 -16.5506 -16.5506 -16.5024 -16.5024 -12.4618 -12.4618 -12.4258 -12.4258 -10.4612 -10.4612 -10.4423 -10.4423 -7.5687 -7.5687 -7.5087 -7.5087 -7.0151 -7.0151 -6.9249 -6.9249 -5.3790 -5.3790 -5.3529 -5.3529 -5.0976 -5.0976 -5.0549 -5.0549 -4.6549 -4.6549 -4.6368 -4.6368 -3.5556 -3.5556 -3.5433 -3.5433 -3.1245 -3.1245 -3.0933 -3.0933 -0.9864 -0.9864 -0.8278 -0.8278 0.3972 0.3972 0.4874 0.4874 5.9104 5.9104 6.1082 6.1082 7.3570 7.3570 7.4015 7.4015 7.6649 7.6649 k = 0.0000 0.6764 0.4477 ( 6483 PWs) bands (ev): -17.1750 -17.1750 -17.1686 -17.1686 -16.5430 -16.5430 -16.5068 -16.5068 -12.4575 -12.4575 -12.4304 -12.4304 -10.4609 -10.4609 -10.4466 -10.4466 -7.5539 -7.5539 -7.5066 -7.5066 -7.0156 -7.0156 -6.9456 -6.9456 -5.3743 -5.3743 -5.3546 -5.3546 -5.0905 -5.0905 -5.0584 -5.0584 -4.6527 -4.6527 -4.6390 -4.6390 -3.5536 -3.5536 -3.5442 -3.5442 -3.1199 -3.1199 -3.0966 -3.0966 -0.9675 -0.9675 -0.8478 -0.8478 0.4095 0.4095 0.4779 0.4779 5.9297 5.9297 6.0802 6.0802 7.3812 7.3812 7.4703 7.4703 7.6519 7.6519 k = 0.0000 0.6871 0.4282 ( 6488 PWs) bands (ev): -17.1747 -17.1747 -17.1705 -17.1705 -16.5358 -16.5358 -16.5116 -16.5116 -12.4530 -12.4530 -12.4349 -12.4349 -10.4599 -10.4599 -10.4504 -10.4504 -7.5404 -7.5404 -7.5077 -7.5077 -7.0123 -7.0123 -6.9644 -6.9644 -5.3700 -5.3700 -5.3568 -5.3568 -5.0839 -5.0839 -5.0624 -5.0624 -4.6504 -4.6504 -4.6413 -4.6413 -3.5517 -3.5517 -3.5453 -3.5453 -3.1155 -3.1155 -3.1000 -3.1000 -0.9482 -0.9482 -0.8681 -0.8681 0.4218 0.4218 0.4677 0.4677 5.9512 5.9512 6.0526 6.0526 7.4079 7.4079 7.4995 7.4995 7.6790 7.6790 k = 0.0000 0.6979 0.4087 ( 6484 PWs) bands (ev): -17.1742 -17.1742 -17.1721 -17.1721 -16.5290 -16.5290 -16.5170 -16.5170 -12.4485 -12.4485 -12.4395 -12.4395 -10.4584 -10.4584 -10.4536 -10.4536 -7.5286 -7.5286 -7.5119 -7.5119 -7.0053 -7.0053 -6.9809 -6.9809 -5.3661 -5.3661 -5.3594 -5.3594 -5.0778 -5.0778 -5.0670 -5.0670 -4.6481 -4.6481 -4.6435 -4.6435 -3.5499 -3.5499 -3.5467 -3.5467 -3.1113 -3.1113 -3.1036 -3.1036 -0.9285 -0.9285 -0.8883 -0.8883 0.4338 0.4338 0.4569 0.4569 5.9745 5.9745 6.0255 6.0255 7.4361 7.4361 7.4893 7.4893 7.7460 7.7460 k = 0.0000 0.7086 0.3891 ( 6476 PWs) bands (ev): -17.1733 -17.1733 -17.1733 -17.1733 -16.5228 -16.5228 -16.5228 -16.5228 -12.4440 -12.4440 -12.4440 -12.4440 -10.4563 -10.4563 -10.4563 -10.4563 -7.5190 -7.5190 -7.5190 -7.5190 -6.9946 -6.9946 -6.9946 -6.9946 -5.3626 -5.3626 -5.3626 -5.3626 -5.0721 -5.0721 -5.0721 -5.0721 -4.6458 -4.6458 -4.6458 -4.6458 -3.5482 -3.5482 -3.5482 -3.5482 -3.1073 -3.1073 -3.1073 -3.1073 -0.9085 -0.9085 -0.9085 -0.9085 0.4456 0.4456 0.4456 0.4456 5.9994 5.9994 5.9994 5.9994 7.4644 7.4644 7.4644 7.4644 7.8277 7.8277 k = 0.0000 0.7086 0.3891 ( 6476 PWs) bands (ev): -17.1733 -17.1733 -17.1733 -17.1733 -16.5228 -16.5228 -16.5228 -16.5228 -12.4440 -12.4440 -12.4440 -12.4440 -10.4563 -10.4563 -10.4563 -10.4563 -7.5190 -7.5190 -7.5190 -7.5190 -6.9946 -6.9946 -6.9946 -6.9946 -5.3626 -5.3626 -5.3626 -5.3626 -5.0721 -5.0721 -5.0721 -5.0721 -4.6458 -4.6458 -4.6458 -4.6458 -3.5482 -3.5482 -3.5482 -3.5482 -3.1073 -3.1073 -3.1073 -3.1073 -0.9085 -0.9085 -0.9085 -0.9085 0.4456 0.4456 0.4456 0.4456 5.9994 5.9994 5.9994 5.9994 7.4644 7.4644 7.4644 7.4644 7.8277 7.8277 k = 0.0227 0.7086 0.3891 ( 6482 PWs) bands (ev): -17.1733 -17.1733 -17.1733 -17.1733 -16.5228 -16.5228 -16.5228 -16.5228 -12.4440 -12.4440 -12.4440 -12.4440 -10.4563 -10.4563 -10.4563 -10.4563 -7.5187 -7.5187 -7.5187 -7.5187 -6.9947 -6.9947 -6.9946 -6.9946 -5.3625 -5.3625 -5.3625 -5.3625 -5.0723 -5.0723 -5.0722 -5.0722 -4.6460 -4.6460 -4.6460 -4.6460 -3.5484 -3.5484 -3.5483 -3.5483 -3.1070 -3.1070 -3.1069 -3.1069 -0.9089 -0.9089 -0.9089 -0.9089 0.4458 0.4458 0.4458 0.4458 6.0006 6.0006 6.0007 6.0007 7.4622 7.4622 7.4623 7.4623 7.8283 7.8283 k = 0.0455 0.7086 0.3891 ( 6484 PWs) bands (ev): -17.1733 -17.1733 -17.1733 -17.1733 -16.5228 -16.5228 -16.5228 -16.5228 -12.4440 -12.4440 -12.4440 -12.4440 -10.4566 -10.4566 -10.4565 -10.4565 -7.5179 -7.5179 -7.5179 -7.5179 -6.9947 -6.9947 -6.9946 -6.9946 -5.3625 -5.3625 -5.3625 -5.3625 -5.0727 -5.0727 -5.0726 -5.0726 -4.6466 -4.6466 -4.6466 -4.6466 -3.5490 -3.5490 -3.5488 -3.5488 -3.1059 -3.1059 -3.1057 -3.1057 -0.9102 -0.9102 -0.9101 -0.9101 0.4465 0.4465 0.4465 0.4465 6.0044 6.0044 6.0044 6.0044 7.4556 7.4556 7.4558 7.4558 7.8302 7.8302 k = 0.0682 0.7086 0.3891 ( 6486 PWs) bands (ev): -17.1732 -17.1732 -17.1732 -17.1732 -16.5229 -16.5229 -16.5229 -16.5229 -12.4440 -12.4440 -12.4440 -12.4440 -10.4569 -10.4569 -10.4569 -10.4569 -7.5166 -7.5166 -7.5165 -7.5165 -6.9946 -6.9946 -6.9945 -6.9945 -5.3625 -5.3625 -5.3625 -5.3625 -5.0734 -5.0734 -5.0732 -5.0732 -4.6475 -4.6475 -4.6475 -4.6475 -3.5500 -3.5500 -3.5497 -3.5497 -3.1041 -3.1041 -3.1037 -3.1037 -0.9122 -0.9122 -0.9122 -0.9122 0.4476 0.4476 0.4477 0.4477 6.0106 6.0106 6.0106 6.0106 7.4449 7.4449 7.4452 7.4452 7.8332 7.8332 k = 0.0909 0.7086 0.3891 ( 6478 PWs) bands (ev): -17.1732 -17.1732 -17.1732 -17.1732 -16.5229 -16.5229 -16.5229 -16.5229 -12.4440 -12.4440 -12.4440 -12.4440 -10.4574 -10.4574 -10.4574 -10.4574 -7.5148 -7.5148 -7.5147 -7.5147 -6.9946 -6.9946 -6.9944 -6.9944 -5.3624 -5.3624 -5.3624 -5.3624 -5.0744 -5.0744 -5.0741 -5.0741 -4.6487 -4.6487 -4.6487 -4.6487 -3.5513 -3.5513 -3.5509 -3.5509 -3.1017 -3.1017 -3.1011 -3.1011 -0.9150 -0.9150 -0.9149 -0.9149 0.4492 0.4492 0.4492 0.4492 6.0192 6.0192 6.0193 6.0193 7.4303 7.4303 7.4307 7.4307 7.8371 7.8371 k = 0.1136 0.7086 0.3891 ( 6472 PWs) bands (ev): -17.1731 -17.1731 -17.1731 -17.1731 -16.5230 -16.5230 -16.5230 -16.5230 -12.4440 -12.4440 -12.4440 -12.4440 -10.4580 -10.4580 -10.4580 -10.4580 -7.5125 -7.5125 -7.5124 -7.5124 -6.9946 -6.9946 -6.9944 -6.9944 -5.3623 -5.3623 -5.3623 -5.3623 -5.0755 -5.0755 -5.0753 -5.0753 -4.6502 -4.6502 -4.6502 -4.6502 -3.5529 -3.5529 -3.5524 -3.5524 -3.0985 -3.0985 -3.0979 -3.0979 -0.9185 -0.9185 -0.9184 -0.9184 0.4511 0.4511 0.4512 0.4512 6.0301 6.0301 6.0302 6.0302 7.4121 7.4121 7.4125 7.4125 7.8418 7.8418 k = 0.1364 0.7086 0.3891 ( 6464 PWs) bands (ev): -17.1730 -17.1730 -17.1730 -17.1730 -16.5231 -16.5231 -16.5231 -16.5231 -12.4439 -12.4439 -12.4439 -12.4439 -10.4587 -10.4587 -10.4587 -10.4587 -7.5098 -7.5098 -7.5097 -7.5097 -6.9945 -6.9945 -6.9943 -6.9943 -5.3622 -5.3622 -5.3622 -5.3622 -5.0769 -5.0769 -5.0766 -5.0766 -4.6520 -4.6520 -4.6520 -4.6520 -3.5547 -3.5547 -3.5541 -3.5541 -3.0948 -3.0948 -3.0941 -3.0941 -0.9226 -0.9226 -0.9225 -0.9225 0.4534 0.4534 0.4535 0.4535 6.0433 6.0433 6.0435 6.0435 7.3907 7.3907 7.3911 7.3911 7.8470 7.8470 k = 0.1591 0.7086 0.3891 ( 6460 PWs) bands (ev): -17.1729 -17.1729 -17.1729 -17.1729 -16.5232 -16.5232 -16.5232 -16.5232 -12.4439 -12.4439 -12.4439 -12.4439 -10.4596 -10.4596 -10.4595 -10.4595 -7.5068 -7.5068 -7.5066 -7.5066 -6.9945 -6.9945 -6.9942 -6.9942 -5.3621 -5.3621 -5.3621 -5.3621 -5.0785 -5.0785 -5.0781 -5.0781 -4.6540 -4.6540 -4.6540 -4.6540 -3.5568 -3.5568 -3.5561 -3.5561 -3.0907 -3.0907 -3.0898 -3.0898 -0.9273 -0.9273 -0.9271 -0.9271 0.4560 0.4560 0.4561 0.4561 6.0586 6.0586 6.0588 6.0588 7.3664 7.3664 7.3669 7.3669 7.8525 7.8526 k = 0.1818 0.7086 0.3891 ( 6448 PWs) bands (ev): -17.1728 -17.1728 -17.1728 -17.1728 -16.5233 -16.5233 -16.5233 -16.5233 -12.4439 -12.4439 -12.4438 -12.4438 -10.4604 -10.4604 -10.4604 -10.4604 -7.5034 -7.5034 -7.5032 -7.5032 -6.9944 -6.9944 -6.9941 -6.9941 -5.3620 -5.3620 -5.3619 -5.3619 -5.0803 -5.0803 -5.0798 -5.0798 -4.6561 -4.6561 -4.6561 -4.6561 -3.5591 -3.5591 -3.5583 -3.5583 -3.0861 -3.0861 -3.0851 -3.0851 -0.9324 -0.9324 -0.9322 -0.9322 0.4589 0.4589 0.4590 0.4590 6.0759 6.0759 6.0761 6.0761 7.3396 7.3396 7.3401 7.3401 7.8584 7.8584 k = 0.2045 0.7086 0.3891 ( 6444 PWs) bands (ev): -17.1727 -17.1727 -17.1727 -17.1727 -16.5234 -16.5234 -16.5234 -16.5234 -12.4438 -12.4438 -12.4438 -12.4438 -10.4614 -10.4614 -10.4613 -10.4613 -7.4998 -7.4998 -7.4996 -7.4996 -6.9944 -6.9944 -6.9940 -6.9940 -5.3618 -5.3618 -5.3618 -5.3618 -5.0821 -5.0821 -5.0816 -5.0816 -4.6585 -4.6585 -4.6584 -4.6584 -3.5615 -3.5615 -3.5606 -3.5606 -3.0812 -3.0812 -3.0802 -3.0802 -0.9378 -0.9378 -0.9376 -0.9376 0.4618 0.4618 0.4620 0.4620 6.0950 6.0950 6.0952 6.0952 7.3108 7.3108 7.3112 7.3112 7.8643 7.8643 k = 0.2273 0.7086 0.3891 ( 6438 PWs) bands (ev): -17.1726 -17.1726 -17.1726 -17.1726 -16.5235 -16.5235 -16.5235 -16.5235 -12.4438 -12.4438 -12.4438 -12.4438 -10.4624 -10.4624 -10.4623 -10.4623 -7.4960 -7.4960 -7.4958 -7.4958 -6.9944 -6.9944 -6.9940 -6.9940 -5.3616 -5.3616 -5.3616 -5.3616 -5.0841 -5.0841 -5.0836 -5.0836 -4.6609 -4.6609 -4.6608 -4.6608 -3.5639 -3.5639 -3.5630 -3.5630 -3.0762 -3.0762 -3.0750 -3.0750 -0.9434 -0.9434 -0.9432 -0.9432 0.4650 0.4650 0.4651 0.4651 6.1157 6.1157 6.1160 6.1160 7.2802 7.2802 7.2807 7.2807 7.8702 7.8703 k = 0.2500 0.7086 0.3891 ( 6438 PWs) bands (ev): -17.1724 -17.1724 -17.1724 -17.1724 -16.5237 -16.5237 -16.5237 -16.5237 -12.4438 -12.4438 -12.4437 -12.4437 -10.4634 -10.4634 -10.4633 -10.4633 -7.4921 -7.4921 -7.4919 -7.4919 -6.9944 -6.9944 -6.9940 -6.9940 -5.3615 -5.3615 -5.3614 -5.3614 -5.0861 -5.0861 -5.0855 -5.0855 -4.6633 -4.6633 -4.6632 -4.6632 -3.5665 -3.5665 -3.5655 -3.5655 -3.0710 -3.0710 -3.0698 -3.0698 -0.9492 -0.9492 -0.9490 -0.9490 0.4681 0.4681 0.4682 0.4682 6.1378 6.1378 6.1381 6.1381 7.2484 7.2484 7.2489 7.2489 7.8761 7.8761 k = 0.2727 0.7086 0.3891 ( 6440 PWs) bands (ev): -17.1723 -17.1723 -17.1723 -17.1723 -16.5238 -16.5238 -16.5238 -16.5238 -12.4438 -12.4438 -12.4437 -12.4437 -10.4644 -10.4644 -10.4643 -10.4643 -7.4882 -7.4882 -7.4879 -7.4879 -6.9944 -6.9944 -6.9940 -6.9940 -5.3613 -5.3613 -5.3613 -5.3613 -5.0882 -5.0882 -5.0875 -5.0875 -4.6657 -4.6657 -4.6657 -4.6657 -3.5690 -3.5690 -3.5680 -3.5680 -3.0659 -3.0659 -3.0646 -3.0646 -0.9550 -0.9550 -0.9547 -0.9547 0.4712 0.4712 0.4714 0.4714 6.1609 6.1609 6.1612 6.1612 7.2159 7.2159 7.2163 7.2163 7.8819 7.8819 k = 0.2955 0.7086 0.3891 ( 6438 PWs) bands (ev): -17.1722 -17.1722 -17.1722 -17.1722 -16.5239 -16.5239 -16.5239 -16.5239 -12.4437 -12.4437 -12.4437 -12.4437 -10.4654 -10.4654 -10.4653 -10.4653 -7.4843 -7.4843 -7.4841 -7.4841 -6.9945 -6.9945 -6.9940 -6.9940 -5.3611 -5.3611 -5.3611 -5.3611 -5.0902 -5.0902 -5.0895 -5.0895 -4.6681 -4.6681 -4.6680 -4.6680 -3.5714 -3.5714 -3.5704 -3.5704 -3.0608 -3.0608 -3.0595 -3.0595 -0.9606 -0.9606 -0.9603 -0.9603 0.4743 0.4743 0.4744 0.4744 6.1848 6.1848 6.1851 6.1851 7.1830 7.1830 7.1834 7.1834 7.8875 7.8875 k = 0.3182 0.7086 0.3891 ( 6442 PWs) bands (ev): -17.1721 -17.1721 -17.1721 -17.1721 -16.5241 -16.5241 -16.5241 -16.5241 -12.4437 -12.4437 -12.4436 -12.4436 -10.4664 -10.4664 -10.4663 -10.4663 -7.4806 -7.4806 -7.4803 -7.4803 -6.9945 -6.9945 -6.9940 -6.9940 -5.3609 -5.3609 -5.3609 -5.3609 -5.0922 -5.0922 -5.0914 -5.0914 -4.6703 -4.6703 -4.6703 -4.6703 -3.5737 -3.5737 -3.5727 -3.5727 -3.0560 -3.0560 -3.0546 -3.0546 -0.9660 -0.9660 -0.9657 -0.9657 0.4772 0.4772 0.4773 0.4773 6.2090 6.2090 6.2094 6.2094 7.1504 7.1504 7.1507 7.1507 7.8928 7.8928 k = 0.3409 0.7086 0.3891 ( 6438 PWs) bands (ev): -17.1720 -17.1720 -17.1720 -17.1720 -16.5242 -16.5242 -16.5242 -16.5242 -12.4437 -12.4437 -12.4436 -12.4436 -10.4673 -10.4673 -10.4671 -10.4671 -7.4771 -7.4771 -7.4768 -7.4768 -6.9946 -6.9946 -6.9941 -6.9941 -5.3607 -5.3607 -5.3607 -5.3607 -5.0940 -5.0940 -5.0932 -5.0932 -4.6724 -4.6724 -4.6723 -4.6723 -3.5759 -3.5759 -3.5748 -3.5748 -3.0514 -3.0514 -3.0500 -3.0500 -0.9710 -0.9710 -0.9707 -0.9707 0.4799 0.4799 0.4800 0.4800 6.2330 6.2330 6.2334 6.2334 7.1187 7.1187 7.1190 7.1190 7.8977 7.8977 k = 0.3636 0.7086 0.3891 ( 6450 PWs) bands (ev): -17.1719 -17.1719 -17.1719 -17.1719 -16.5243 -16.5243 -16.5243 -16.5243 -12.4436 -12.4436 -12.4436 -12.4436 -10.4681 -10.4681 -10.4680 -10.4680 -7.4739 -7.4739 -7.4736 -7.4736 -6.9947 -6.9947 -6.9942 -6.9942 -5.3606 -5.3606 -5.3605 -5.3605 -5.0957 -5.0957 -5.0949 -5.0949 -4.6743 -4.6743 -4.6742 -4.6742 -3.5779 -3.5779 -3.5767 -3.5767 -3.0473 -3.0473 -3.0458 -3.0458 -0.9756 -0.9756 -0.9753 -0.9753 0.4823 0.4823 0.4825 0.4825 6.2563 6.2563 6.2568 6.2568 7.0885 7.0885 7.0887 7.0887 7.9022 7.9022 k = 0.3864 0.7086 0.3891 ( 6450 PWs) bands (ev): -17.1718 -17.1718 -17.1718 -17.1718 -16.5244 -16.5244 -16.5244 -16.5244 -12.4436 -12.4436 -12.4436 -12.4436 -10.4688 -10.4688 -10.4687 -10.4687 -7.4710 -7.4710 -7.4707 -7.4707 -6.9948 -6.9948 -6.9942 -6.9942 -5.3604 -5.3604 -5.3604 -5.3604 -5.0972 -5.0972 -5.0964 -5.0964 -4.6759 -4.6759 -4.6759 -4.6759 -3.5796 -3.5796 -3.5785 -3.5785 -3.0437 -3.0437 -3.0422 -3.0422 -0.9797 -0.9797 -0.9794 -0.9794 0.4845 0.4845 0.4846 0.4846 6.2782 6.2782 6.2788 6.2788 7.0606 7.0606 7.0608 7.0608 7.9062 7.9062 k = 0.4091 0.7086 0.3891 ( 6448 PWs) bands (ev): -17.1718 -17.1718 -17.1717 -17.1717 -16.5245 -16.5245 -16.5245 -16.5245 -12.4436 -12.4436 -12.4435 -12.4435 -10.4694 -10.4694 -10.4693 -10.4693 -7.4686 -7.4686 -7.4683 -7.4683 -6.9949 -6.9949 -6.9943 -6.9943 -5.3602 -5.3602 -5.3602 -5.3602 -5.0985 -5.0985 -5.0976 -5.0976 -4.6773 -4.6773 -4.6773 -4.6773 -3.5811 -3.5811 -3.5799 -3.5799 -3.0406 -3.0406 -3.0391 -3.0391 -0.9831 -0.9831 -0.9828 -0.9828 0.4863 0.4863 0.4865 0.4865 6.2980 6.2980 6.2985 6.2985 7.0360 7.0360 7.0361 7.0361 7.9096 7.9097 k = 0.4318 0.7086 0.3891 ( 6438 PWs) bands (ev): -17.1717 -17.1717 -17.1717 -17.1717 -16.5245 -16.5245 -16.5245 -16.5245 -12.4436 -12.4436 -12.4435 -12.4435 -10.4699 -10.4699 -10.4697 -10.4697 -7.4667 -7.4667 -7.4663 -7.4663 -6.9949 -6.9949 -6.9943 -6.9943 -5.3601 -5.3601 -5.3601 -5.3601 -5.0995 -5.0995 -5.0987 -5.0987 -4.6784 -4.6784 -4.6784 -4.6784 -3.5822 -3.5822 -3.5810 -3.5810 -3.0382 -3.0382 -3.0366 -3.0366 -0.9859 -0.9859 -0.9856 -0.9856 0.4878 0.4878 0.4879 0.4879 6.3147 6.3147 6.3153 6.3153 7.0154 7.0154 7.0154 7.0154 7.9123 7.9124 k = 0.4545 0.7086 0.3891 ( 6442 PWs) bands (ev): -17.1717 -17.1717 -17.1716 -17.1716 -16.5246 -16.5246 -16.5246 -16.5246 -12.4436 -12.4436 -12.4435 -12.4435 -10.4702 -10.4702 -10.4701 -10.4701 -7.4652 -7.4652 -7.4649 -7.4649 -6.9950 -6.9950 -6.9944 -6.9944 -5.3600 -5.3600 -5.3600 -5.3600 -5.1003 -5.1003 -5.0994 -5.0994 -4.6793 -4.6793 -4.6792 -4.6792 -3.5831 -3.5831 -3.5819 -3.5819 -3.0364 -3.0364 -3.0348 -3.0348 -0.9879 -0.9879 -0.9876 -0.9876 0.4888 0.4888 0.4890 0.4890 6.3274 6.3274 6.3281 6.3281 6.9998 6.9998 6.9998 6.9998 7.9143 7.9143 k = 0.4773 0.7086 0.3891 ( 6440 PWs) bands (ev): -17.1716 -17.1716 -17.1716 -17.1716 -16.5246 -16.5246 -16.5246 -16.5246 -12.4436 -12.4436 -12.4435 -12.4435 -10.4705 -10.4705 -10.4703 -10.4703 -7.4644 -7.4644 -7.4640 -7.4640 -6.9950 -6.9950 -6.9944 -6.9944 -5.3600 -5.3600 -5.3600 -5.3600 -5.1008 -5.1008 -5.0999 -5.0999 -4.6797 -4.6797 -4.6797 -4.6797 -3.5836 -3.5836 -3.5824 -3.5824 -3.0353 -3.0353 -3.0337 -3.0337 -0.9891 -0.9891 -0.9888 -0.9888 0.4895 0.4895 0.4897 0.4897 6.3355 6.3355 6.3361 6.3361 6.9900 6.9900 6.9900 6.9900 7.9155 7.9163 k = 0.5000 0.7086 0.3891 ( 6436 PWs) bands (ev): -17.1716 -17.1716 -17.1716 -17.1716 -16.5246 -16.5246 -16.5246 -16.5246 -12.4436 -12.4436 -12.4435 -12.4435 -10.4705 -10.4705 -10.4704 -10.4704 -7.4641 -7.4641 -7.4637 -7.4637 -6.9950 -6.9950 -6.9944 -6.9944 -5.3600 -5.3600 -5.3600 -5.3600 -5.1009 -5.1009 -5.1000 -5.1000 -4.6799 -4.6799 -4.6798 -4.6798 -3.5838 -3.5838 -3.5826 -3.5826 -3.0349 -3.0349 -3.0333 -3.0333 -0.9895 -0.9895 -0.9892 -0.9892 0.4897 0.4897 0.4899 0.4899 6.3382 6.3382 6.3389 6.3389 6.9867 6.9867 6.9867 6.9867 7.9159 7.9159 k = 0.5000 0.7086 0.3891 ( 6436 PWs) bands (ev): -17.1716 -17.1716 -17.1716 -17.1716 -16.5246 -16.5246 -16.5246 -16.5246 -12.4436 -12.4436 -12.4435 -12.4435 -10.4705 -10.4705 -10.4704 -10.4704 -7.4641 -7.4641 -7.4637 -7.4637 -6.9950 -6.9950 -6.9944 -6.9944 -5.3600 -5.3600 -5.3600 -5.3600 -5.1009 -5.1009 -5.1000 -5.1000 -4.6799 -4.6799 -4.6798 -4.6798 -3.5838 -3.5838 -3.5826 -3.5826 -3.0349 -3.0349 -3.0333 -3.0333 -0.9895 -0.9895 -0.9892 -0.9892 0.4897 0.4897 0.4899 0.4899 6.3382 6.3382 6.3389 6.3389 6.9867 6.9867 6.9867 6.9867 7.9159 7.9159 k = 0.5000 0.7193 0.3696 ( 6440 PWs) bands (ev): -17.1715 -17.1715 -17.1715 -17.1715 -16.5248 -16.5248 -16.5248 -16.5248 -12.4436 -12.4436 -12.4435 -12.4435 -10.4702 -10.4702 -10.4701 -10.4701 -7.4655 -7.4655 -7.4652 -7.4652 -6.9934 -6.9934 -6.9928 -6.9928 -5.3602 -5.3602 -5.3602 -5.3602 -5.1011 -5.1011 -5.1002 -5.1002 -4.6797 -4.6797 -4.6796 -4.6796 -3.5837 -3.5837 -3.5824 -3.5824 -3.0354 -3.0354 -3.0338 -3.0338 -0.9892 -0.9892 -0.9889 -0.9889 0.4893 0.4893 0.4895 0.4895 6.3391 6.3391 6.3398 6.3398 6.9862 6.9862 6.9862 6.9862 7.9098 7.9098 k = 0.5000 0.7300 0.3501 ( 6440 PWs) bands (ev): -17.1710 -17.1710 -17.1710 -17.1710 -16.5255 -16.5255 -16.5255 -16.5255 -12.4436 -12.4436 -12.4435 -12.4435 -10.4692 -10.4692 -10.4691 -10.4691 -7.4699 -7.4699 -7.4695 -7.4695 -6.9887 -6.9887 -6.9881 -6.9881 -5.3609 -5.3609 -5.3609 -5.3609 -5.1018 -5.1018 -5.1009 -5.1009 -4.6791 -4.6791 -4.6790 -4.6790 -3.5833 -3.5833 -3.5821 -3.5821 -3.0368 -3.0368 -3.0352 -3.0352 -0.9884 -0.9884 -0.9880 -0.9880 0.4883 0.4883 0.4884 0.4884 6.3419 6.3419 6.3425 6.3425 6.9845 6.9845 6.9845 6.9845 7.8920 7.8920 k = 0.5000 0.7408 0.3305 ( 6440 PWs) bands (ev): -17.1703 -17.1703 -17.1702 -17.1702 -16.5266 -16.5266 -16.5266 -16.5266 -12.4436 -12.4436 -12.4436 -12.4436 -10.4676 -10.4676 -10.4674 -10.4674 -7.4768 -7.4768 -7.4765 -7.4765 -6.9811 -6.9811 -6.9805 -6.9805 -5.3621 -5.3621 -5.3621 -5.3621 -5.1029 -5.1029 -5.1020 -5.1020 -4.6782 -4.6782 -4.6781 -4.6781 -3.5828 -3.5828 -3.5816 -3.5816 -3.0391 -3.0391 -3.0375 -3.0375 -0.9870 -0.9870 -0.9866 -0.9866 0.4865 0.4865 0.4867 0.4867 6.3464 6.3464 6.3471 6.3471 6.9815 6.9815 6.9816 6.9816 7.8648 7.8648 k = 0.5000 0.7515 0.3110 ( 6442 PWs) bands (ev): -17.1692 -17.1692 -17.1692 -17.1692 -16.5281 -16.5281 -16.5281 -16.5281 -12.4437 -12.4437 -12.4436 -12.4436 -10.4653 -10.4653 -10.4652 -10.4652 -7.4862 -7.4862 -7.4858 -7.4858 -6.9708 -6.9708 -6.9702 -6.9702 -5.3638 -5.3638 -5.3638 -5.3638 -5.1045 -5.1045 -5.1035 -5.1035 -4.6769 -4.6769 -4.6768 -4.6768 -3.5820 -3.5820 -3.5808 -3.5808 -3.0422 -3.0422 -3.0407 -3.0407 -0.9850 -0.9850 -0.9846 -0.9846 0.4840 0.4840 0.4842 0.4842 6.3528 6.3528 6.3535 6.3535 6.9772 6.9772 6.9773 6.9773 7.8308 7.8308 k = 0.5000 0.7622 0.2915 ( 6444 PWs) bands (ev): -17.1679 -17.1679 -17.1679 -17.1679 -16.5300 -16.5300 -16.5300 -16.5300 -12.4437 -12.4437 -12.4437 -12.4437 -10.4624 -10.4624 -10.4623 -10.4623 -7.4975 -7.4975 -7.4972 -7.4972 -6.9583 -6.9583 -6.9577 -6.9577 -5.3659 -5.3659 -5.3659 -5.3659 -5.1063 -5.1063 -5.1054 -5.1054 -4.6753 -4.6753 -4.6752 -4.6752 -3.5811 -3.5811 -3.5799 -3.5799 -3.0463 -3.0463 -3.0447 -3.0447 -0.9825 -0.9825 -0.9821 -0.9821 0.4809 0.4809 0.4811 0.4811 6.3610 6.3610 6.3616 6.3616 6.9711 6.9711 6.9713 6.9713 7.7927 7.7927 k = 0.5000 0.7729 0.2719 ( 6450 PWs) bands (ev): -17.1663 -17.1663 -17.1663 -17.1663 -16.5322 -16.5322 -16.5322 -16.5322 -12.4438 -12.4438 -12.4437 -12.4437 -10.4589 -10.4589 -10.4588 -10.4588 -7.5104 -7.5104 -7.5101 -7.5101 -6.9440 -6.9440 -6.9434 -6.9434 -5.3685 -5.3685 -5.3685 -5.3685 -5.1085 -5.1085 -5.1076 -5.1076 -4.6734 -4.6734 -4.6733 -4.6733 -3.5801 -3.5801 -3.5789 -3.5789 -3.0511 -3.0511 -3.0496 -3.0496 -0.9794 -0.9794 -0.9791 -0.9791 0.4771 0.4771 0.4773 0.4773 6.3710 6.3710 6.3716 6.3716 6.9631 6.9631 6.9633 6.9633 7.7531 7.7531 k = 0.5000 0.7837 0.2524 ( 6456 PWs) bands (ev): -17.1645 -17.1645 -17.1645 -17.1645 -16.5349 -16.5349 -16.5349 -16.5349 -12.4438 -12.4438 -12.4437 -12.4437 -10.4549 -10.4549 -10.4547 -10.4547 -7.5247 -7.5247 -7.5244 -7.5244 -6.9282 -6.9282 -6.9276 -6.9276 -5.3715 -5.3715 -5.3715 -5.3715 -5.1110 -5.1110 -5.1101 -5.1101 -4.6713 -4.6713 -4.6712 -4.6712 -3.5789 -3.5789 -3.5778 -3.5778 -3.0568 -3.0568 -3.0552 -3.0552 -0.9759 -0.9759 -0.9756 -0.9756 0.4727 0.4727 0.4730 0.4730 6.3827 6.3827 6.3832 6.3832 6.9526 6.9526 6.9529 6.9529 7.7141 7.7143 k = 0.5000 0.7944 0.2329 ( 6448 PWs) bands (ev): -17.1625 -17.1625 -17.1625 -17.1625 -16.5378 -16.5378 -16.5378 -16.5378 -12.4438 -12.4438 -12.4438 -12.4438 -10.4503 -10.4503 -10.4501 -10.4501 -7.5399 -7.5399 -7.5395 -7.5395 -6.9112 -6.9112 -6.9106 -6.9106 -5.3749 -5.3749 -5.3748 -5.3748 -5.1137 -5.1137 -5.1128 -5.1128 -4.6691 -4.6691 -4.6689 -4.6689 -3.5777 -3.5777 -3.5766 -3.5766 -3.0631 -3.0631 -3.0616 -3.0616 -0.9719 -0.9719 -0.9716 -0.9716 0.4678 0.4678 0.4681 0.4681 6.3961 6.3961 6.3966 6.3966 6.9393 6.9393 6.9396 6.9396 7.6775 7.6775 k = 0.5000 0.8051 0.2133 ( 6444 PWs) bands (ev): -17.1603 -17.1603 -17.1603 -17.1603 -16.5410 -16.5410 -16.5410 -16.5410 -12.4438 -12.4438 -12.4438 -12.4438 -10.4452 -10.4452 -10.4450 -10.4450 -7.5557 -7.5557 -7.5554 -7.5554 -6.8934 -6.8934 -6.8927 -6.8927 -5.3786 -5.3786 -5.3786 -5.3786 -5.1165 -5.1165 -5.1156 -5.1156 -4.6667 -4.6667 -4.6665 -4.6665 -3.5765 -3.5765 -3.5753 -3.5753 -3.0701 -3.0701 -3.0686 -3.0686 -0.9674 -0.9674 -0.9671 -0.9671 0.4624 0.4624 0.4628 0.4628 6.4112 6.4112 6.4117 6.4117 6.9227 6.9227 6.9231 6.9231 7.6445 7.6445 k = 0.5000 0.8159 0.1938 ( 6444 PWs) bands (ev): -17.1580 -17.1580 -17.1580 -17.1580 -16.5445 -16.5445 -16.5445 -16.5445 -12.4438 -12.4438 -12.4437 -12.4437 -10.4396 -10.4396 -10.4394 -10.4394 -7.5719 -7.5719 -7.5716 -7.5716 -6.8750 -6.8750 -6.8744 -6.8744 -5.3827 -5.3827 -5.3827 -5.3827 -5.1195 -5.1195 -5.1186 -5.1186 -4.6642 -4.6642 -4.6640 -4.6640 -3.5754 -3.5754 -3.5742 -3.5742 -3.0776 -3.0776 -3.0762 -3.0762 -0.9626 -0.9626 -0.9623 -0.9623 0.4565 0.4565 0.4569 0.4569 6.4280 6.4280 6.4285 6.4285 6.9026 6.9026 6.9030 6.9030 7.6164 7.6164 k = 0.5000 0.8266 0.1743 ( 6448 PWs) bands (ev): -17.1556 -17.1556 -17.1556 -17.1556 -16.5481 -16.5481 -16.5481 -16.5481 -12.4437 -12.4437 -12.4436 -12.4436 -10.4336 -10.4336 -10.4335 -10.4335 -7.5884 -7.5884 -7.5881 -7.5881 -6.8564 -6.8564 -6.8557 -6.8557 -5.3871 -5.3871 -5.3871 -5.3871 -5.1225 -5.1225 -5.1216 -5.1216 -4.6618 -4.6618 -4.6615 -4.6615 -3.5743 -3.5743 -3.5732 -3.5732 -3.0857 -3.0857 -3.0843 -3.0843 -0.9574 -0.9574 -0.9571 -0.9571 0.4503 0.4503 0.4507 0.4507 6.4464 6.4464 6.4469 6.4469 6.8788 6.8788 6.8793 6.8793 7.5939 7.5939 k = 0.5000 0.8373 0.1547 ( 6444 PWs) bands (ev): -17.1531 -17.1531 -17.1531 -17.1531 -16.5519 -16.5519 -16.5519 -16.5519 -12.4436 -12.4436 -12.4435 -12.4435 -10.4272 -10.4272 -10.4271 -10.4271 -7.6048 -7.6048 -7.6045 -7.6045 -6.8377 -6.8377 -6.8370 -6.8370 -5.3918 -5.3918 -5.3917 -5.3917 -5.1256 -5.1256 -5.1246 -5.1246 -4.6592 -4.6592 -4.6590 -4.6590 -3.5734 -3.5734 -3.5723 -3.5723 -3.0943 -3.0943 -3.0929 -3.0929 -0.9519 -0.9519 -0.9516 -0.9516 0.4437 0.4437 0.4442 0.4442 6.4665 6.4665 6.4669 6.4669 6.8514 6.8514 6.8519 6.8519 7.5775 7.5775 k = 0.5000 0.8480 0.1352 ( 6444 PWs) bands (ev): -17.1505 -17.1505 -17.1505 -17.1505 -16.5557 -16.5557 -16.5557 -16.5557 -12.4434 -12.4434 -12.4433 -12.4433 -10.4205 -10.4205 -10.4204 -10.4204 -7.6211 -7.6211 -7.6208 -7.6208 -6.8191 -6.8191 -6.8184 -6.8184 -5.3968 -5.3968 -5.3967 -5.3967 -5.1286 -5.1286 -5.1277 -5.1277 -4.6568 -4.6568 -4.6565 -4.6565 -3.5727 -3.5727 -3.5716 -3.5716 -3.1031 -3.1031 -3.1018 -3.1018 -0.9461 -0.9461 -0.9458 -0.9458 0.4368 0.4368 0.4373 0.4373 6.4881 6.4881 6.4885 6.4885 6.8206 6.8206 6.8212 6.8212 7.5670 7.5670 k = 0.5000 0.8588 0.1157 ( 6446 PWs) bands (ev): -17.1480 -17.1480 -17.1480 -17.1480 -16.5596 -16.5596 -16.5596 -16.5596 -12.4432 -12.4432 -12.4431 -12.4431 -10.4135 -10.4135 -10.4133 -10.4133 -7.6370 -7.6370 -7.6367 -7.6367 -6.8008 -6.8008 -6.8001 -6.8001 -5.4019 -5.4019 -5.4018 -5.4018 -5.1317 -5.1317 -5.1308 -5.1308 -4.6543 -4.6543 -4.6540 -4.6540 -3.5723 -3.5723 -3.5712 -3.5712 -3.1122 -3.1122 -3.1109 -3.1109 -0.9401 -0.9401 -0.9398 -0.9398 0.4297 0.4297 0.4303 0.4303 6.5113 6.5113 6.5117 6.5117 6.7871 6.7871 6.7876 6.7876 7.5624 7.5624 k = 0.5000 0.8695 0.0961 ( 6442 PWs) bands (ev): -17.1456 -17.1456 -17.1456 -17.1456 -16.5634 -16.5634 -16.5634 -16.5634 -12.4428 -12.4428 -12.4428 -12.4428 -10.4062 -10.4062 -10.4061 -10.4061 -7.6525 -7.6525 -7.6522 -7.6522 -6.7829 -6.7829 -6.7822 -6.7822 -5.4073 -5.4073 -5.4072 -5.4072 -5.1347 -5.1347 -5.1338 -5.1338 -4.6519 -4.6519 -4.6516 -4.6516 -3.5723 -3.5723 -3.5712 -3.5712 -3.1215 -3.1215 -3.1202 -3.1202 -0.9339 -0.9339 -0.9336 -0.9336 0.4225 0.4225 0.4231 0.4231 6.5360 6.5360 6.5364 6.5364 6.7513 6.7513 6.7518 6.7518 7.5632 7.5632 k = 0.5000 0.8802 0.0766 ( 6438 PWs) bands (ev): -17.1433 -17.1433 -17.1432 -17.1432 -16.5671 -16.5671 -16.5671 -16.5671 -12.4425 -12.4425 -12.4424 -12.4424 -10.3988 -10.3988 -10.3986 -10.3986 -7.6675 -7.6675 -7.6672 -7.6672 -6.7657 -6.7657 -6.7649 -6.7649 -5.4128 -5.4128 -5.4126 -5.4126 -5.1377 -5.1377 -5.1368 -5.1368 -4.6494 -4.6494 -4.6492 -4.6492 -3.5727 -3.5727 -3.5716 -3.5716 -3.1307 -3.1307 -3.1296 -3.1296 -0.9276 -0.9276 -0.9273 -0.9273 0.4152 0.4152 0.4159 0.4159 6.5618 6.5618 6.5622 6.5622 6.7142 6.7142 6.7146 6.7146 7.5688 7.5688 k = 0.5000 0.8910 0.0571 ( 6440 PWs) bands (ev): -17.1411 -17.1411 -17.1411 -17.1411 -16.5707 -16.5707 -16.5707 -16.5707 -12.4420 -12.4420 -12.4419 -12.4419 -10.3912 -10.3912 -10.3910 -10.3910 -7.6819 -7.6819 -7.6816 -7.6816 -6.7491 -6.7491 -6.7484 -6.7484 -5.4184 -5.4184 -5.4182 -5.4182 -5.1407 -5.1407 -5.1398 -5.1398 -4.6470 -4.6470 -4.6467 -4.6467 -3.5736 -3.5736 -3.5726 -3.5726 -3.1400 -3.1400 -3.1389 -3.1389 -0.9213 -0.9213 -0.9210 -0.9210 0.4079 0.4079 0.4086 0.4086 6.5877 6.5877 6.5882 6.5882 6.6774 6.6774 6.6777 6.6777 7.5788 7.5788 k = 0.5000 0.8910 0.0571 ( 6440 PWs) bands (ev): -17.1411 -17.1411 -17.1411 -17.1411 -16.5707 -16.5707 -16.5707 -16.5707 -12.4420 -12.4420 -12.4419 -12.4419 -10.3912 -10.3912 -10.3910 -10.3910 -7.6819 -7.6819 -7.6816 -7.6816 -6.7491 -6.7491 -6.7484 -6.7484 -5.4184 -5.4184 -5.4182 -5.4182 -5.1407 -5.1407 -5.1398 -5.1398 -4.6470 -4.6470 -4.6467 -4.6467 -3.5736 -3.5736 -3.5726 -3.5726 -3.1400 -3.1400 -3.1389 -3.1389 -0.9213 -0.9213 -0.9210 -0.9210 0.4079 0.4079 0.4086 0.4086 6.5877 6.5877 6.5882 6.5882 6.6774 6.6774 6.6777 6.6777 7.5788 7.5788 k = 0.5000 0.8814 0.0366 ( 6442 PWs) bands (ev): -17.1389 -17.1389 -17.1389 -17.1389 -16.5729 -16.5729 -16.5729 -16.5729 -12.4445 -12.4445 -12.4444 -12.4444 -10.3894 -10.3894 -10.3892 -10.3892 -7.6859 -7.6859 -7.6856 -7.6856 -6.7401 -6.7401 -6.7394 -6.7394 -5.4145 -5.4145 -5.4144 -5.4144 -5.1409 -5.1409 -5.1400 -5.1400 -4.6450 -4.6450 -4.6448 -4.6448 -3.5710 -3.5710 -3.5700 -3.5700 -3.1546 -3.1546 -3.1535 -3.1535 -0.9222 -0.9222 -0.9219 -0.9219 0.4079 0.4079 0.4087 0.4087 6.5753 6.5753 6.5756 6.5756 6.6605 6.6605 6.6609 6.6609 7.5825 7.5825 k = 0.5000 0.8718 0.0161 ( 6436 PWs) bands (ev): -17.1369 -17.1369 -17.1369 -17.1369 -16.5749 -16.5749 -16.5749 -16.5749 -12.4469 -12.4469 -12.4468 -12.4468 -10.3873 -10.3873 -10.3872 -10.3872 -7.6898 -7.6898 -7.6895 -7.6895 -6.7312 -6.7312 -6.7304 -6.7304 -5.4108 -5.4108 -5.4107 -5.4107 -5.1410 -5.1410 -5.1402 -5.1402 -4.6429 -4.6429 -4.6426 -4.6426 -3.5689 -3.5689 -3.5678 -3.5678 -3.1693 -3.1693 -3.1682 -3.1682 -0.9230 -0.9230 -0.9227 -0.9227 0.4078 0.4078 0.4085 0.4085 6.5557 6.5557 6.5558 6.5558 6.6486 6.6486 6.6490 6.6490 7.5922 7.5922 k = 0.5000 0.8622-0.0044 ( 6440 PWs) bands (ev): -17.1351 -17.1351 -17.1351 -17.1351 -16.5768 -16.5768 -16.5767 -16.5767 -12.4493 -12.4493 -12.4492 -12.4492 -10.3852 -10.3852 -10.3851 -10.3851 -7.6936 -7.6936 -7.6933 -7.6933 -6.7224 -6.7224 -6.7217 -6.7217 -5.4073 -5.4073 -5.4072 -5.4072 -5.1412 -5.1412 -5.1404 -5.1404 -4.6408 -4.6408 -4.6405 -4.6405 -3.5673 -3.5673 -3.5662 -3.5662 -3.1841 -3.1841 -3.1830 -3.1830 -0.9237 -0.9237 -0.9235 -0.9235 0.4076 0.4076 0.4083 0.4083 6.5320 6.5320 6.5321 6.5321 6.6389 6.6389 6.6394 6.6394 7.6071 7.6071 k = 0.5000 0.8526-0.0249 ( 6436 PWs) bands (ev): -17.1335 -17.1335 -17.1335 -17.1335 -16.5784 -16.5784 -16.5784 -16.5784 -12.4516 -12.4516 -12.4515 -12.4515 -10.3829 -10.3829 -10.3828 -10.3828 -7.6972 -7.6972 -7.6969 -7.6969 -6.7138 -6.7138 -6.7131 -6.7131 -5.4040 -5.4040 -5.4038 -5.4038 -5.1414 -5.1414 -5.1405 -5.1405 -4.6386 -4.6386 -4.6383 -4.6383 -3.5661 -3.5661 -3.5650 -3.5650 -3.1988 -3.1988 -3.1976 -3.1976 -0.9243 -0.9243 -0.9241 -0.9241 0.4073 0.4073 0.4080 0.4080 6.5067 6.5067 6.5068 6.5068 6.6297 6.6297 6.6301 6.6301 7.6264 7.6264 k = 0.5000 0.8430-0.0453 ( 6440 PWs) bands (ev): -17.1320 -17.1320 -17.1320 -17.1320 -16.5799 -16.5799 -16.5799 -16.5799 -12.4538 -12.4538 -12.4538 -12.4538 -10.3805 -10.3805 -10.3804 -10.3804 -7.7006 -7.7006 -7.7004 -7.7004 -6.7054 -6.7054 -6.7047 -6.7047 -5.4008 -5.4008 -5.4007 -5.4007 -5.1415 -5.1415 -5.1407 -5.1407 -4.6364 -4.6364 -4.6361 -4.6361 -3.5654 -3.5654 -3.5643 -3.5643 -3.2132 -3.2132 -3.2120 -3.2120 -0.9248 -0.9248 -0.9246 -0.9246 0.4069 0.4069 0.4075 0.4075 6.4813 6.4813 6.4813 6.4813 6.6202 6.6202 6.6206 6.6206 7.6491 7.6491 k = 0.5000 0.8334-0.0658 ( 6440 PWs) bands (ev): -17.1307 -17.1307 -17.1307 -17.1307 -16.5813 -16.5813 -16.5813 -16.5813 -12.4559 -12.4559 -12.4559 -12.4559 -10.3780 -10.3780 -10.3779 -10.3779 -7.7039 -7.7039 -7.7036 -7.7036 -6.6973 -6.6973 -6.6967 -6.6967 -5.3979 -5.3979 -5.3978 -5.3978 -5.1416 -5.1416 -5.1409 -5.1409 -4.6343 -4.6343 -4.6340 -4.6340 -3.5652 -3.5652 -3.5641 -3.5641 -3.2271 -3.2271 -3.2259 -3.2259 -0.9252 -0.9252 -0.9251 -0.9251 0.4064 0.4064 0.4070 0.4070 6.4564 6.4564 6.4564 6.4564 6.6103 6.6103 6.6106 6.6106 7.6744 7.6744 k = 0.5000 0.8238-0.0863 ( 6452 PWs) bands (ev): -17.1295 -17.1295 -17.1295 -17.1295 -16.5825 -16.5825 -16.5825 -16.5825 -12.4580 -12.4580 -12.4580 -12.4580 -10.3756 -10.3756 -10.3755 -10.3755 -7.7070 -7.7070 -7.7068 -7.7068 -6.6895 -6.6895 -6.6889 -6.6889 -5.3952 -5.3952 -5.3950 -5.3950 -5.1417 -5.1417 -5.1410 -5.1410 -4.6322 -4.6322 -4.6319 -4.6319 -3.5654 -3.5654 -3.5643 -3.5643 -3.2404 -3.2404 -3.2392 -3.2392 -0.9256 -0.9256 -0.9254 -0.9254 0.4059 0.4059 0.4064 0.4064 6.4324 6.4324 6.4324 6.4324 6.6002 6.6002 6.6005 6.6005 7.7014 7.7015 k = 0.5000 0.8142-0.1068 ( 6442 PWs) bands (ev): -17.1285 -17.1285 -17.1285 -17.1285 -16.5836 -16.5836 -16.5836 -16.5836 -12.4599 -12.4599 -12.4599 -12.4599 -10.3732 -10.3732 -10.3731 -10.3731 -7.7099 -7.7099 -7.7097 -7.7097 -6.6821 -6.6821 -6.6815 -6.6815 -5.3926 -5.3926 -5.3925 -5.3925 -5.1418 -5.1418 -5.1411 -5.1411 -4.6301 -4.6301 -4.6298 -4.6298 -3.5660 -3.5660 -3.5649 -3.5649 -3.2529 -3.2529 -3.2518 -3.2518 -0.9258 -0.9258 -0.9256 -0.9256 0.4053 0.4053 0.4058 0.4058 6.4097 6.4097 6.4097 6.4097 6.5900 6.5900 6.5903 6.5903 7.7294 7.7295 k = 0.5000 0.8046-0.1273 ( 6438 PWs) bands (ev): -17.1276 -17.1276 -17.1276 -17.1276 -16.5845 -16.5845 -16.5845 -16.5845 -12.4617 -12.4617 -12.4617 -12.4617 -10.3708 -10.3708 -10.3707 -10.3707 -7.7126 -7.7126 -7.7124 -7.7124 -6.6751 -6.6751 -6.6745 -6.6745 -5.3903 -5.3903 -5.3902 -5.3902 -5.1418 -5.1418 -5.1412 -5.1412 -4.6282 -4.6282 -4.6279 -4.6279 -3.5669 -3.5669 -3.5659 -3.5659 -3.2646 -3.2646 -3.2635 -3.2635 -0.9260 -0.9260 -0.9258 -0.9258 0.4047 0.4047 0.4052 0.4052 6.3884 6.3884 6.3884 6.3884 6.5801 6.5801 6.5804 6.5804 7.7576 7.7577 k = 0.5000 0.7950-0.1477 ( 6430 PWs) bands (ev): -17.1268 -17.1268 -17.1268 -17.1268 -16.5853 -16.5853 -16.5853 -16.5853 -12.4633 -12.4633 -12.4633 -12.4633 -10.3685 -10.3685 -10.3685 -10.3685 -7.7150 -7.7150 -7.7148 -7.7148 -6.6685 -6.6685 -6.6681 -6.6681 -5.3882 -5.3882 -5.3881 -5.3881 -5.1418 -5.1418 -5.1413 -5.1413 -4.6263 -4.6263 -4.6261 -4.6261 -3.5682 -3.5682 -3.5672 -3.5672 -3.2753 -3.2753 -3.2743 -3.2743 -0.9261 -0.9261 -0.9259 -0.9259 0.4041 0.4041 0.4045 0.4045 6.3687 6.3687 6.3687 6.3687 6.5707 6.5707 6.5709 6.5709 7.7852 7.7854 k = 0.5000 0.7854-0.1682 ( 6426 PWs) bands (ev): -17.1262 -17.1262 -17.1262 -17.1262 -16.5860 -16.5860 -16.5860 -16.5860 -12.4648 -12.4648 -12.4648 -12.4648 -10.3664 -10.3664 -10.3663 -10.3663 -7.7173 -7.7173 -7.7171 -7.7171 -6.6625 -6.6625 -6.6621 -6.6621 -5.3863 -5.3863 -5.3862 -5.3862 -5.1418 -5.1418 -5.1413 -5.1413 -4.6246 -4.6246 -4.6244 -4.6244 -3.5697 -3.5697 -3.5687 -3.5687 -3.2850 -3.2850 -3.2840 -3.2840 -0.9261 -0.9261 -0.9260 -0.9260 0.4035 0.4035 0.4039 0.4039 6.3508 6.3508 6.3508 6.3508 6.5619 6.5619 6.5621 6.5621 7.8118 7.8119 k = 0.5000 0.7758-0.1887 ( 6418 PWs) bands (ev): -17.1256 -17.1256 -17.1256 -17.1256 -16.5866 -16.5866 -16.5866 -16.5866 -12.4662 -12.4662 -12.4661 -12.4661 -10.3645 -10.3645 -10.3644 -10.3644 -7.7193 -7.7193 -7.7191 -7.7191 -6.6571 -6.6571 -6.6567 -6.6567 -5.3846 -5.3846 -5.3845 -5.3845 -5.1418 -5.1418 -5.1413 -5.1413 -4.6230 -4.6230 -4.6229 -4.6229 -3.5713 -3.5713 -3.5704 -3.5704 -3.2936 -3.2936 -3.2927 -3.2927 -0.9261 -0.9261 -0.9260 -0.9260 0.4029 0.4029 0.4033 0.4033 6.3348 6.3348 6.3348 6.3348 6.5538 6.5538 6.5540 6.5540 7.8366 7.8367 k = 0.5000 0.7662-0.2092 ( 6418 PWs) bands (ev): -17.1252 -17.1252 -17.1252 -17.1252 -16.5871 -16.5871 -16.5871 -16.5871 -12.4673 -12.4673 -12.4673 -12.4673 -10.3627 -10.3627 -10.3627 -10.3627 -7.7210 -7.7210 -7.7209 -7.7209 -6.6522 -6.6522 -6.6519 -6.6519 -5.3832 -5.3832 -5.3831 -5.3831 -5.1417 -5.1417 -5.1414 -5.1414 -4.6217 -4.6217 -4.6215 -4.6215 -3.5730 -3.5730 -3.5722 -3.5722 -3.3010 -3.3010 -3.3002 -3.3002 -0.9261 -0.9261 -0.9260 -0.9260 0.4024 0.4024 0.4027 0.4027 6.3207 6.3207 6.3207 6.3207 6.5467 6.5467 6.5468 6.5468 7.8593 7.8594 k = 0.5000 0.7566-0.2297 ( 6414 PWs) bands (ev): -17.1248 -17.1248 -17.1248 -17.1248 -16.5875 -16.5875 -16.5875 -16.5875 -12.4683 -12.4683 -12.4683 -12.4683 -10.3612 -10.3612 -10.3612 -10.3612 -7.7225 -7.7225 -7.7224 -7.7224 -6.6481 -6.6481 -6.6478 -6.6478 -5.3819 -5.3819 -5.3819 -5.3819 -5.1417 -5.1417 -5.1414 -5.1414 -4.6205 -4.6205 -4.6203 -4.6203 -3.5746 -3.5746 -3.5739 -3.5739 -3.3073 -3.3073 -3.3066 -3.3066 -0.9260 -0.9260 -0.9260 -0.9260 0.4019 0.4019 0.4022 0.4022 6.3086 6.3086 6.3086 6.3086 6.5405 6.5405 6.5406 6.5406 7.8792 7.8793 k = 0.5000 0.7470-0.2501 ( 6410 PWs) bands (ev): -17.1245 -17.1245 -17.1245 -17.1245 -16.5878 -16.5878 -16.5878 -16.5878 -12.4692 -12.4692 -12.4692 -12.4692 -10.3599 -10.3599 -10.3599 -10.3599 -7.7238 -7.7238 -7.7237 -7.7237 -6.6446 -6.6446 -6.6444 -6.6444 -5.3809 -5.3809 -5.3809 -5.3809 -5.1416 -5.1416 -5.1414 -5.1414 -4.6195 -4.6195 -4.6194 -4.6194 -3.5760 -3.5760 -3.5755 -3.5755 -3.3124 -3.3124 -3.3118 -3.3118 -0.9260 -0.9260 -0.9259 -0.9259 0.4015 0.4015 0.4017 0.4017 6.2987 6.2987 6.2987 6.2987 6.5353 6.5353 6.5354 6.5354 7.8961 7.8962 k = 0.5000 0.7374-0.2706 ( 6416 PWs) bands (ev): -17.1243 -17.1243 -17.1243 -17.1243 -16.5880 -16.5880 -16.5880 -16.5880 -12.4698 -12.4698 -12.4698 -12.4698 -10.3589 -10.3589 -10.3589 -10.3589 -7.7248 -7.7248 -7.7247 -7.7247 -6.6418 -6.6418 -6.6417 -6.6417 -5.3801 -5.3801 -5.3801 -5.3801 -5.1416 -5.1416 -5.1414 -5.1414 -4.6187 -4.6187 -4.6186 -4.6186 -3.5773 -3.5773 -3.5769 -3.5769 -3.3163 -3.3163 -3.3159 -3.3159 -0.9259 -0.9259 -0.9259 -0.9259 0.4012 0.4012 0.4013 0.4013 6.2909 6.2909 6.2909 6.2909 6.5312 6.5312 6.5313 6.5313 7.9096 7.9096 k = 0.5000 0.7278-0.2911 ( 6410 PWs) bands (ev): -17.1241 -17.1241 -17.1241 -17.1241 -16.5882 -16.5882 -16.5882 -16.5882 -12.4703 -12.4703 -12.4703 -12.4703 -10.3581 -10.3581 -10.3581 -10.3581 -7.7254 -7.7254 -7.7254 -7.7254 -6.6398 -6.6398 -6.6397 -6.6397 -5.3796 -5.3796 -5.3795 -5.3795 -5.1416 -5.1416 -5.1414 -5.1414 -4.6181 -4.6181 -4.6181 -4.6181 -3.5782 -3.5782 -3.5779 -3.5779 -3.3191 -3.3191 -3.3188 -3.3188 -0.9259 -0.9259 -0.9259 -0.9259 0.4009 0.4009 0.4010 0.4010 6.2853 6.2853 6.2853 6.2853 6.5283 6.5283 6.5284 6.5284 7.9194 7.9195 k = 0.5000 0.7182-0.3116 ( 6412 PWs) bands (ev): -17.1240 -17.1240 -17.1240 -17.1240 -16.5883 -16.5883 -16.5883 -16.5883 -12.4706 -12.4706 -12.4706 -12.4706 -10.3577 -10.3577 -10.3577 -10.3577 -7.7258 -7.7258 -7.7258 -7.7258 -6.6386 -6.6386 -6.6386 -6.6386 -5.3792 -5.3792 -5.3792 -5.3792 -5.1415 -5.1415 -5.1414 -5.1414 -4.6178 -4.6178 -4.6177 -4.6177 -3.5788 -3.5788 -3.5786 -3.5786 -3.3207 -3.3207 -3.3205 -3.3205 -0.9259 -0.9259 -0.9258 -0.9258 0.4008 0.4008 0.4009 0.4009 6.2819 6.2819 6.2819 6.2819 6.5266 6.5266 6.5266 6.5266 7.9254 7.9254 k = 0.5000 0.7086-0.3321 ( 6420 PWs) bands (ev): -17.1240 -17.1240 -17.1240 -17.1240 -16.5883 -16.5883 -16.5883 -16.5883 -12.4707 -12.4707 -12.4707 -12.4707 -10.3576 -10.3576 -10.3576 -10.3576 -7.7260 -7.7260 -7.7260 -7.7260 -6.6382 -6.6382 -6.6382 -6.6382 -5.3791 -5.3791 -5.3791 -5.3791 -5.1415 -5.1415 -5.1415 -5.1415 -4.6177 -4.6177 -4.6177 -4.6177 -3.5789 -3.5789 -3.5789 -3.5789 -3.3212 -3.3212 -3.3212 -3.3212 -0.9259 -0.9259 -0.9259 -0.9259 0.4008 0.4008 0.4008 0.4008 6.2808 6.2808 6.2808 6.2808 6.5260 6.5260 6.5260 6.5260 7.9274 7.9274 k = 0.5000 0.7086-0.3321 ( 6420 PWs) bands (ev): -17.1240 -17.1240 -17.1240 -17.1240 -16.5883 -16.5883 -16.5883 -16.5883 -12.4707 -12.4707 -12.4707 -12.4707 -10.3576 -10.3576 -10.3576 -10.3576 -7.7260 -7.7260 -7.7260 -7.7260 -6.6382 -6.6382 -6.6382 -6.6382 -5.3791 -5.3791 -5.3791 -5.3791 -5.1415 -5.1415 -5.1415 -5.1415 -4.6177 -4.6177 -4.6177 -4.6177 -3.5789 -3.5789 -3.5789 -3.5789 -3.3212 -3.3212 -3.3212 -3.3212 -0.9259 -0.9259 -0.9259 -0.9259 0.4008 0.4008 0.4008 0.4008 6.2808 6.2808 6.2808 6.2808 6.5260 6.5260 6.5260 6.5260 7.9274 7.9274 k = 0.4773 0.7086-0.3321 ( 6422 PWs) bands (ev): -17.1293 -17.1293 -17.1186 -17.1186 -16.5984 -16.5984 -16.5784 -16.5784 -12.4787 -12.4787 -12.4626 -12.4626 -10.3595 -10.3595 -10.3557 -10.3557 -7.7287 -7.7287 -7.7230 -7.7230 -6.6453 -6.6453 -6.6316 -6.6316 -5.3792 -5.3792 -5.3789 -5.3789 -5.1512 -5.1512 -5.1317 -5.1317 -4.6183 -4.6183 -4.6171 -4.6171 -3.5873 -3.5873 -3.5704 -3.5704 -3.3376 -3.3376 -3.3046 -3.3046 -0.9539 -0.9539 -0.8982 -0.8982 0.3976 0.3976 0.4043 0.4043 6.2129 6.2129 6.3480 6.3480 6.4855 6.4855 6.5705 6.5705 7.8738 7.8738 k = 0.4545 0.7086-0.3321 ( 6424 PWs) bands (ev): -17.1343 -17.1343 -17.1130 -17.1130 -16.6086 -16.6086 -16.5687 -16.5687 -12.4866 -12.4866 -12.4545 -12.4545 -10.3616 -10.3616 -10.3540 -10.3540 -7.7312 -7.7312 -7.7197 -7.7197 -6.6528 -6.6528 -6.6254 -6.6254 -5.3791 -5.3791 -5.3786 -5.3786 -5.1608 -5.1608 -5.1218 -5.1218 -4.6189 -4.6189 -4.6164 -4.6164 -3.5954 -3.5954 -3.5617 -3.5617 -3.3537 -3.3537 -3.2880 -3.2880 -0.9823 -0.9823 -0.8712 -0.8712 0.3948 0.3948 0.4080 0.4080 6.1458 6.1458 6.4026 6.4026 6.4608 6.4608 6.6177 6.6177 7.8225 7.8225 k = 0.4318 0.7086-0.3321 ( 6418 PWs) bands (ev): -17.1392 -17.1392 -17.1072 -17.1072 -16.6188 -16.6188 -16.5592 -16.5592 -12.4944 -12.4944 -12.4464 -12.4464 -10.3639 -10.3639 -10.3524 -10.3524 -7.7334 -7.7334 -7.7163 -7.7163 -6.6606 -6.6606 -6.6198 -6.6198 -5.3787 -5.3787 -5.3782 -5.3782 -5.1702 -5.1702 -5.1119 -5.1119 -4.6194 -4.6194 -4.6158 -4.6158 -3.6032 -3.6032 -3.5529 -3.5529 -3.3695 -3.3695 -3.2713 -3.2713 -1.0107 -1.0107 -0.8449 -0.8449 0.3925 0.3925 0.4119 0.4119 6.0799 6.0799 6.3924 6.3924 6.5040 6.5040 6.6668 6.6668 7.7742 7.7742 k = 0.4091 0.7086-0.3321 ( 6424 PWs) bands (ev): -17.1439 -17.1439 -17.1014 -17.1014 -16.6291 -16.6291 -16.5500 -16.5500 -12.5020 -12.5020 -12.4384 -12.4384 -10.3662 -10.3662 -10.3509 -10.3509 -7.7354 -7.7354 -7.7126 -7.7126 -6.6687 -6.6687 -6.6147 -6.6147 -5.3782 -5.3782 -5.3777 -5.3777 -5.1794 -5.1794 -5.1021 -5.1021 -4.6200 -4.6200 -4.6151 -4.6151 -3.6108 -3.6108 -3.5440 -3.5440 -3.3849 -3.3849 -3.2547 -3.2547 -1.0391 -1.0391 -0.8196 -0.8196 0.3906 0.3906 0.4160 0.4160 6.0156 6.0156 6.3605 6.3605 6.5718 6.5718 6.7175 6.7175 7.7293 7.7293 k = 0.3864 0.7086-0.3321 ( 6422 PWs) bands (ev): -17.1484 -17.1484 -17.0954 -17.0954 -16.6394 -16.6394 -16.5411 -16.5411 -12.5094 -12.5094 -12.4305 -12.4305 -10.3685 -10.3685 -10.3496 -10.3496 -7.7371 -7.7371 -7.7087 -7.7087 -6.6770 -6.6770 -6.6103 -6.6103 -5.3775 -5.3775 -5.3771 -5.3771 -5.1884 -5.1884 -5.0924 -5.0924 -4.6206 -4.6206 -4.6144 -4.6144 -3.6180 -3.6180 -3.5352 -3.5352 -3.3999 -3.3999 -3.2383 -3.2383 -1.0672 -1.0672 -0.7953 -0.7953 0.3892 0.3892 0.4201 0.4201 5.9531 5.9531 6.3286 6.3286 6.6424 6.6424 6.7690 6.7690 7.6887 7.6887 k = 0.3636 0.7086-0.3321 ( 6424 PWs) bands (ev): -17.1526 -17.1526 -17.0894 -17.0894 -16.6497 -16.6497 -16.5324 -16.5324 -12.5166 -12.5166 -12.4227 -12.4227 -10.3710 -10.3710 -10.3484 -10.3484 -7.7385 -7.7385 -7.7047 -7.7047 -6.6854 -6.6854 -6.6064 -6.6064 -5.3766 -5.3766 -5.3764 -5.3764 -5.1972 -5.1972 -5.0828 -5.0828 -4.6211 -4.6211 -4.6137 -4.6137 -3.6249 -3.6249 -3.5264 -3.5264 -3.4142 -3.4142 -3.2220 -3.2220 -1.0949 -1.0949 -0.7722 -0.7722 0.3884 0.3884 0.4243 0.4243 5.8927 5.8927 6.2985 6.2985 6.7134 6.7134 6.8205 6.8205 7.6531 7.6531 k = 0.3409 0.7086-0.3321 ( 6428 PWs) bands (ev): -17.1567 -17.1567 -17.0833 -17.0833 -16.6599 -16.6599 -16.5242 -16.5242 -12.5235 -12.5235 -12.4152 -12.4152 -10.3734 -10.3734 -10.3473 -10.3473 -7.7397 -7.7397 -7.7005 -7.7005 -6.6938 -6.6938 -6.6031 -6.6031 -5.3759 -5.3759 -5.3752 -5.3752 -5.2057 -5.2057 -5.0734 -5.0734 -4.6217 -4.6217 -4.6130 -4.6130 -3.6315 -3.6315 -3.5177 -3.5177 -3.4280 -3.4280 -3.2062 -3.2062 -1.1221 -1.1221 -0.7504 -0.7504 0.3881 0.3881 0.4284 0.4284 5.8346 5.8346 6.2707 6.2707 6.7843 6.7843 6.8709 6.8709 7.6238 7.6238 k = 0.3182 0.7086-0.3321 ( 6428 PWs) bands (ev): -17.1605 -17.1605 -17.0772 -17.0772 -16.6699 -16.6699 -16.5163 -16.5163 -12.5301 -12.5301 -12.4078 -12.4078 -10.3759 -10.3759 -10.3464 -10.3464 -7.7407 -7.7407 -7.6963 -7.6963 -6.7022 -6.7022 -6.6003 -6.6003 -5.3753 -5.3753 -5.3737 -5.3737 -5.2140 -5.2140 -5.0644 -5.0644 -4.6222 -4.6222 -4.6123 -4.6123 -3.6376 -3.6376 -3.5093 -3.5093 -3.4411 -3.4411 -3.1907 -3.1907 -1.1484 -1.1484 -0.7300 -0.7300 0.3884 0.3884 0.4324 0.4324 5.7789 5.7789 6.2453 6.2453 6.8545 6.8545 6.9188 6.9188 7.6020 7.6020 k = 0.2955 0.7086-0.3321 ( 6436 PWs) bands (ev): -17.1640 -17.1640 -17.0711 -17.0711 -16.6797 -16.6797 -16.5089 -16.5089 -12.5364 -12.5364 -12.4008 -12.4008 -10.3784 -10.3784 -10.3455 -10.3455 -7.7415 -7.7415 -7.6921 -7.6921 -6.7104 -6.7104 -6.5981 -6.5981 -5.3746 -5.3746 -5.3719 -5.3719 -5.2219 -5.2219 -5.0556 -5.0556 -4.6227 -4.6227 -4.6115 -4.6115 -3.6435 -3.6435 -3.5013 -3.5013 -3.4533 -3.4533 -3.1757 -3.1757 -1.1738 -1.1738 -0.7111 -0.7111 0.3893 0.3893 0.4364 0.4364 5.7260 5.7260 6.2221 6.2221 6.9238 6.9238 6.9621 6.9621 7.5896 7.5896 k = 0.2727 0.7086-0.3321 ( 6446 PWs) bands (ev): -17.1673 -17.1673 -17.0650 -17.0650 -16.6893 -16.6893 -16.5019 -16.5019 -12.5423 -12.5423 -12.3940 -12.3940 -10.3808 -10.3808 -10.3448 -10.3448 -7.7421 -7.7421 -7.6879 -7.6879 -6.7185 -6.7185 -6.5964 -6.5964 -5.3740 -5.3740 -5.3699 -5.3699 -5.2296 -5.2296 -5.0472 -5.0472 -4.6232 -4.6232 -4.6108 -4.6108 -3.6489 -3.6489 -3.4943 -3.4943 -3.4642 -3.4642 -3.1614 -3.1614 -1.1982 -1.1982 -0.6937 -0.6937 0.3907 0.3907 0.4401 0.4401 5.6760 5.6760 6.2011 6.2011 6.9916 6.9916 6.9990 6.9990 7.5884 7.5884 k = 0.2500 0.7086-0.3321 ( 6456 PWs) bands (ev): -17.1704 -17.1704 -17.0591 -17.0591 -16.6985 -16.6985 -16.4953 -16.4953 -12.5479 -12.5479 -12.3876 -12.3876 -10.3832 -10.3832 -10.3442 -10.3442 -7.7425 -7.7425 -7.6837 -7.6837 -6.7262 -6.7262 -6.5951 -6.5951 -5.3734 -5.3734 -5.3677 -5.3677 -5.2370 -5.2370 -5.0393 -5.0393 -4.6236 -4.6236 -4.6100 -4.6100 -3.6539 -3.6539 -3.4899 -3.4899 -3.4720 -3.4720 -3.1477 -3.1477 -1.2213 -1.2213 -0.6778 -0.6778 0.3925 0.3925 0.4437 0.4437 5.6291 5.6291 6.1823 6.1823 7.0276 7.0276 7.0578 7.0578 7.5999 7.5999 k = 0.2273 0.7086-0.3321 ( 6454 PWs) bands (ev): -17.1732 -17.1732 -17.0532 -17.0532 -16.7074 -16.7074 -16.4892 -16.4892 -12.5530 -12.5530 -12.3817 -12.3817 -10.3854 -10.3854 -10.3437 -10.3437 -7.7428 -7.7428 -7.6797 -7.6797 -6.7336 -6.7336 -6.5942 -6.5942 -5.3729 -5.3729 -5.3652 -5.3652 -5.2440 -5.2440 -5.0319 -5.0319 -4.6241 -4.6241 -4.6093 -4.6093 -3.6585 -3.6585 -3.4928 -3.4928 -3.4720 -3.4720 -3.1348 -3.1348 -1.2430 -1.2430 -0.6636 -0.6636 0.3947 0.3947 0.4471 0.4471 5.5855 5.5855 6.1656 6.1656 7.0473 7.0473 7.1216 7.1216 7.6243 7.6243 k = 0.2045 0.7086-0.3321 ( 6454 PWs) bands (ev): -17.1758 -17.1758 -17.0476 -17.0476 -16.7158 -16.7158 -16.4837 -16.4837 -12.5577 -12.5577 -12.3761 -12.3761 -10.3876 -10.3876 -10.3432 -10.3432 -7.7429 -7.7429 -7.6759 -7.6759 -6.7405 -6.7405 -6.5937 -6.5937 -5.3724 -5.3724 -5.3626 -5.3626 -5.2507 -5.2507 -5.0250 -5.0250 -4.6245 -4.6245 -4.6086 -4.6086 -3.6627 -3.6627 -3.5003 -3.5003 -3.4670 -3.4670 -3.1228 -3.1228 -1.2631 -1.2631 -0.6508 -0.6508 0.3972 0.3972 0.4502 0.4502 5.5454 5.5454 6.1508 6.1508 7.0585 7.0585 7.1826 7.1826 7.6607 7.6607 k = 0.1818 0.7086-0.3321 ( 6458 PWs) bands (ev): -17.1781 -17.1781 -17.0423 -17.0423 -16.7237 -16.7237 -16.4786 -16.4786 -12.5620 -12.5620 -12.3711 -12.3711 -10.3896 -10.3896 -10.3429 -10.3429 -7.7430 -7.7430 -7.6722 -7.6722 -6.7469 -6.7469 -6.5934 -6.5934 -5.3719 -5.3719 -5.3598 -5.3598 -5.2571 -5.2571 -5.0188 -5.0188 -4.6249 -4.6249 -4.6079 -4.6079 -3.6664 -3.6664 -3.5082 -3.5082 -3.4614 -3.4614 -3.1118 -3.1118 -1.2816 -1.2816 -0.6397 -0.6397 0.3999 0.3999 0.4531 0.4531 5.5090 5.5090 6.1379 6.1379 7.0630 7.0630 7.2402 7.2402 7.7067 7.7067 k = 0.1591 0.7086-0.3321 ( 6454 PWs) bands (ev): -17.1801 -17.1801 -17.0373 -17.0373 -16.7310 -16.7310 -16.4741 -16.4741 -12.5658 -12.5658 -12.3665 -12.3665 -10.3915 -10.3915 -10.3425 -10.3425 -7.7430 -7.7430 -7.6689 -7.6689 -6.7527 -6.7527 -6.5934 -6.5934 -5.3715 -5.3715 -5.3569 -5.3569 -5.2630 -5.2630 -5.0131 -5.0131 -4.6252 -4.6252 -4.6072 -4.6072 -3.6697 -3.6697 -3.5155 -3.5155 -3.4559 -3.4559 -3.1018 -3.1018 -1.2982 -1.2982 -0.6300 -0.6300 0.4026 0.4026 0.4557 0.4557 5.4764 5.4764 6.1268 6.1268 7.0626 7.0626 7.2937 7.2937 7.7595 7.7595 k = 0.1364 0.7086-0.3321 ( 6452 PWs) bands (ev): -17.1819 -17.1819 -17.0327 -17.0327 -16.7376 -16.7376 -16.4702 -16.4702 -12.5691 -12.5691 -12.3625 -12.3625 -10.3931 -10.3931 -10.3423 -10.3423 -7.7429 -7.7429 -7.6658 -7.6658 -6.7579 -6.7579 -6.5935 -6.5935 -5.3711 -5.3711 -5.3540 -5.3540 -5.2686 -5.2686 -5.0081 -5.0081 -4.6254 -4.6254 -4.6066 -4.6066 -3.6726 -3.6726 -3.5220 -3.5220 -3.4509 -3.4509 -3.0930 -3.0930 -1.3129 -1.3129 -0.6217 -0.6217 0.4053 0.4053 0.4579 0.4579 5.4479 5.4479 6.1174 6.1174 7.0594 7.0594 7.3425 7.3425 7.8159 7.8159 k = 0.1136 0.7086-0.3321 ( 6450 PWs) bands (ev): -17.1834 -17.1834 -17.0286 -17.0286 -16.7434 -16.7434 -16.4669 -16.4669 -12.5719 -12.5719 -12.3590 -12.3590 -10.3946 -10.3946 -10.3421 -10.3421 -7.7428 -7.7428 -7.6632 -7.6632 -6.7623 -6.7623 -6.5937 -6.5937 -5.3708 -5.3708 -5.3512 -5.3512 -5.2736 -5.2736 -5.0039 -5.0039 -4.6257 -4.6257 -4.6060 -4.6060 -3.6751 -3.6751 -3.5276 -3.5276 -3.4466 -3.4466 -3.0854 -3.0854 -1.3255 -1.3255 -0.6149 -0.6149 0.4078 0.4078 0.4599 0.4599 5.4235 5.4235 6.1096 6.1096 7.0547 7.0547 7.3857 7.3857 7.8730 7.8730 k = 0.0909 0.7086-0.3321 ( 6446 PWs) bands (ev): -17.1846 -17.1846 -17.0251 -17.0251 -16.7483 -16.7483 -16.4641 -16.4641 -12.5743 -12.5743 -12.3562 -12.3562 -10.3958 -10.3958 -10.3419 -10.3419 -7.7427 -7.7427 -7.6609 -7.6609 -6.7661 -6.7661 -6.5939 -6.5939 -5.3705 -5.3705 -5.3485 -5.3485 -5.2780 -5.2780 -5.0004 -5.0004 -4.6259 -4.6259 -4.6055 -4.6055 -3.6771 -3.6771 -3.5322 -3.5322 -3.4430 -3.4430 -3.0790 -3.0790 -1.3359 -1.3359 -0.6093 -0.6093 0.4100 0.4100 0.4615 0.4615 5.4033 5.4033 6.1034 6.1034 7.0497 7.0497 7.4226 7.4226 7.9274 7.9274 k = 0.0682 0.7086-0.3321 ( 6450 PWs) bands (ev): -17.1855 -17.1855 -17.0223 -17.0223 -16.7522 -16.7522 -16.4620 -16.4620 -12.5761 -12.5761 -12.3540 -12.3540 -10.3968 -10.3968 -10.3418 -10.3418 -7.7427 -7.7427 -7.6592 -7.6592 -6.7690 -6.7690 -6.5942 -6.5942 -5.3703 -5.3703 -5.3461 -5.3461 -5.2817 -5.2817 -4.9976 -4.9976 -4.6260 -4.6260 -4.6052 -4.6052 -3.6787 -3.6787 -3.5359 -3.5359 -3.4401 -3.4401 -3.0741 -3.0741 -1.3442 -1.3442 -0.6051 -0.6051 0.4118 0.4118 0.4627 0.4627 5.3875 5.3875 6.0985 6.0985 7.0451 7.0451 7.4522 7.4522 7.9757 7.9757 k = 0.0455 0.7086-0.3321 ( 6454 PWs) bands (ev): -17.1862 -17.1862 -17.0202 -17.0202 -16.7550 -16.7550 -16.4604 -16.4604 -12.5774 -12.5774 -12.3523 -12.3523 -10.3975 -10.3975 -10.3418 -10.3418 -7.7426 -7.7426 -7.6579 -7.6579 -6.7711 -6.7711 -6.5944 -6.5944 -5.3702 -5.3702 -5.3443 -5.3443 -5.2846 -5.2846 -4.9956 -4.9956 -4.6261 -4.6261 -4.6049 -4.6049 -3.6798 -3.6798 -3.5385 -3.5385 -3.4380 -3.4380 -3.0705 -3.0705 -1.3501 -1.3501 -0.6021 -0.6021 0.4132 0.4132 0.4636 0.4636 5.3762 5.3762 6.0951 6.0951 7.0415 7.0415 7.4740 7.4740 8.0142 8.0142 k = 0.0227 0.7086-0.3321 ( 6450 PWs) bands (ev): -17.1866 -17.1866 -17.0190 -17.0190 -16.7568 -16.7568 -16.4595 -16.4595 -12.5782 -12.5782 -12.3514 -12.3514 -10.3979 -10.3979 -10.3417 -10.3417 -7.7425 -7.7425 -7.6571 -7.6571 -6.7724 -6.7724 -6.5945 -6.5945 -5.3701 -5.3701 -5.3430 -5.3430 -5.2864 -5.2864 -4.9944 -4.9944 -4.6262 -4.6262 -4.6048 -4.6048 -3.6805 -3.6805 -3.5401 -3.5401 -3.4368 -3.4368 -3.0683 -3.0683 -1.3537 -1.3537 -0.6003 -0.6003 0.4140 0.4140 0.4642 0.4642 5.3694 5.3694 6.0931 6.0931 7.0392 7.0392 7.4874 7.4874 8.0392 8.0392 k = 0.0000 0.7086-0.3321 ( 6448 PWs) bands (ev): -17.1867 -17.1867 -17.0185 -17.0185 -16.7574 -16.7574 -16.4592 -16.4592 -12.5784 -12.5784 -12.3511 -12.3511 -10.3980 -10.3980 -10.3417 -10.3417 -7.7425 -7.7425 -7.6568 -7.6568 -6.7728 -6.7728 -6.5946 -6.5946 -5.3701 -5.3701 -5.3426 -5.3426 -5.2870 -5.2870 -4.9940 -4.9940 -4.6262 -4.6262 -4.6047 -4.6047 -3.6807 -3.6807 -3.5406 -3.5406 -3.4364 -3.4364 -3.0676 -3.0676 -1.3549 -1.3549 -0.5997 -0.5997 0.4143 0.4143 0.4644 0.4644 5.3671 5.3671 6.0925 6.0925 7.0385 7.0385 7.4919 7.4919 8.0479 8.0479 k = 0.0000 0.7086-0.3321 ( 6448 PWs) bands (ev): -17.1867 -17.1867 -17.0185 -17.0185 -16.7574 -16.7574 -16.4592 -16.4592 -12.5784 -12.5784 -12.3511 -12.3511 -10.3980 -10.3980 -10.3417 -10.3417 -7.7425 -7.7425 -7.6568 -7.6568 -6.7728 -6.7728 -6.5946 -6.5946 -5.3701 -5.3701 -5.3426 -5.3426 -5.2870 -5.2870 -4.9940 -4.9940 -4.6262 -4.6262 -4.6047 -4.6047 -3.6807 -3.6807 -3.5406 -3.5406 -3.4364 -3.4364 -3.0676 -3.0676 -1.3549 -1.3549 -0.5997 -0.5997 0.4143 0.4143 0.4644 0.4644 5.3671 5.3671 6.0925 6.0925 7.0385 7.0385 7.4919 7.4919 8.0479 8.0479 k = 0.0000 0.7182-0.3116 ( 6451 PWs) bands (ev): -17.1867 -17.1867 -17.0188 -17.0188 -16.7571 -16.7571 -16.4592 -16.4592 -12.5782 -12.5782 -12.3511 -12.3511 -10.3981 -10.3981 -10.3418 -10.3418 -7.7426 -7.7426 -7.6571 -7.6571 -6.7729 -6.7729 -6.5947 -6.5947 -5.3705 -5.3705 -5.3427 -5.3427 -5.2866 -5.2866 -4.9942 -4.9942 -4.6263 -4.6263 -4.6050 -4.6050 -3.6802 -3.6802 -3.5400 -3.5400 -3.4361 -3.4361 -3.0675 -3.0675 -1.3543 -1.3543 -0.5997 -0.5997 0.4147 0.4147 0.4637 0.4637 5.3693 5.3693 6.0923 6.0923 7.0355 7.0355 7.4923 7.4923 8.0487 8.0487 k = 0.0000 0.7278-0.2911 ( 6449 PWs) bands (ev): -17.1865 -17.1865 -17.0197 -17.0197 -16.7563 -16.7563 -16.4594 -16.4594 -12.5775 -12.5775 -12.3513 -12.3513 -10.3983 -10.3983 -10.3421 -10.3421 -7.7429 -7.7429 -7.6577 -7.6577 -6.7730 -6.7730 -6.5949 -6.5949 -5.3717 -5.3717 -5.3430 -5.3430 -5.2855 -5.2855 -4.9946 -4.9946 -4.6265 -4.6265 -4.6061 -4.6061 -3.6788 -3.6788 -3.5384 -3.5384 -3.4353 -3.4353 -3.0674 -3.0674 -1.3525 -1.3525 -0.5996 -0.5996 0.4156 0.4156 0.4618 0.4618 5.3758 5.3758 6.0920 6.0920 7.0268 7.0268 7.4936 7.4936 8.0510 8.0510 k = 0.0000 0.7374-0.2706 ( 6453 PWs) bands (ev): -17.1861 -17.1861 -17.0211 -17.0211 -16.7549 -16.7549 -16.4597 -16.4597 -12.5764 -12.5764 -12.3515 -12.3515 -10.3987 -10.3987 -10.3425 -10.3425 -7.7435 -7.7435 -7.6586 -7.6586 -6.7732 -6.7732 -6.5953 -6.5953 -5.3737 -5.3737 -5.3436 -5.3436 -5.2837 -5.2837 -4.9953 -4.9953 -4.6267 -4.6267 -4.6077 -4.6077 -3.6764 -3.6764 -3.5358 -3.5358 -3.4337 -3.4337 -3.0673 -3.0673 -1.3496 -1.3496 -0.5993 -0.5993 0.4172 0.4172 0.4586 0.4586 5.3867 5.3867 6.0915 6.0915 7.0126 7.0126 7.4954 7.4954 8.0548 8.0548 k = 0.0000 0.7470-0.2501 ( 6453 PWs) bands (ev): -17.1856 -17.1856 -17.0231 -17.0231 -16.7529 -16.7529 -16.4602 -16.4602 -12.5749 -12.5749 -12.3519 -12.3519 -10.3993 -10.3993 -10.3431 -10.3431 -7.7442 -7.7442 -7.6600 -7.6600 -6.7736 -6.7736 -6.5959 -6.5959 -5.3764 -5.3764 -5.3443 -5.3443 -5.2813 -5.2813 -4.9962 -4.9962 -4.6271 -4.6271 -4.6100 -4.6100 -3.6732 -3.6732 -3.5326 -3.5326 -3.4313 -3.4313 -3.0671 -3.0671 -1.3454 -1.3454 -0.5991 -0.5991 0.4195 0.4195 0.4542 0.4542 5.4018 5.4018 6.0909 6.0909 6.9933 6.9933 7.4975 7.4975 8.0598 8.0598 k = 0.0000 0.7566-0.2297 ( 6450 PWs) bands (ev): -17.1849 -17.1849 -17.0257 -17.0257 -16.7504 -16.7504 -16.4608 -16.4608 -12.5729 -12.5729 -12.3524 -12.3524 -10.4000 -10.4000 -10.3439 -10.3439 -7.7451 -7.7451 -7.6616 -7.6616 -6.7741 -6.7741 -6.5967 -6.5967 -5.3796 -5.3796 -5.3453 -5.3453 -5.2784 -5.2784 -4.9975 -4.9975 -4.6275 -4.6275 -4.6129 -4.6129 -3.6691 -3.6691 -3.5293 -3.5293 -3.4276 -3.4276 -3.0668 -3.0668 -1.3402 -1.3402 -0.5988 -0.5988 0.4223 0.4223 0.4486 0.4486 5.4211 5.4211 6.0905 6.0905 6.9694 6.9694 7.4994 7.4994 8.0661 8.0661 k = 0.0000 0.7662-0.2092 ( 6450 PWs) bands (ev): -17.1841 -17.1841 -17.0288 -17.0288 -16.7474 -16.7474 -16.4615 -16.4615 -12.5705 -12.5705 -12.3530 -12.3530 -10.4008 -10.4008 -10.3448 -10.3448 -7.7462 -7.7462 -7.6635 -7.6635 -6.7747 -6.7747 -6.5977 -6.5977 -5.3833 -5.3833 -5.3465 -5.3465 -5.2750 -5.2750 -4.9990 -4.9990 -4.6279 -4.6279 -4.6162 -4.6162 -3.6643 -3.6643 -3.5261 -3.5261 -3.4223 -3.4223 -3.0664 -3.0664 -1.3338 -1.3338 -0.5986 -0.5986 0.4257 0.4257 0.4420 0.4420 5.4442 5.4442 6.0904 6.0904 6.9416 6.9416 7.5008 7.5008 8.0734 8.0734 k = 0.0000 0.7758-0.1887 ( 6453 PWs) bands (ev): -17.1832 -17.1832 -17.0325 -17.0325 -16.7438 -16.7438 -16.4623 -16.4623 -12.5677 -12.5677 -12.3537 -12.3537 -10.4018 -10.4018 -10.3458 -10.3458 -7.7474 -7.7474 -7.6656 -7.6656 -6.7757 -6.7757 -6.5989 -6.5989 -5.3875 -5.3875 -5.3479 -5.3479 -5.2712 -5.2712 -5.0008 -5.0008 -4.6284 -4.6284 -4.6199 -4.6199 -3.6587 -3.6587 -3.5238 -3.5238 -3.4151 -3.4151 -3.0661 -3.0661 -1.3262 -1.3262 -0.5985 -0.5985 0.4294 0.4294 0.4347 0.4347 5.4712 5.4712 6.0909 6.0909 6.9102 6.9102 7.5014 7.5014 8.0814 8.0814 k = 0.0000 0.7854-0.1682 ( 6447 PWs) bands (ev): -17.1821 -17.1821 -17.0367 -17.0367 -16.7397 -16.7397 -16.4633 -16.4633 -12.5645 -12.5645 -12.3545 -12.3545 -10.4029 -10.4029 -10.3470 -10.3470 -7.7488 -7.7488 -7.6678 -7.6678 -6.7769 -6.7769 -6.6004 -6.6004 -5.3920 -5.3920 -5.3494 -5.3494 -5.2671 -5.2671 -5.0029 -5.0029 -4.6288 -4.6288 -4.6239 -4.6239 -3.6525 -3.6525 -3.5225 -3.5225 -3.4058 -3.4058 -3.0655 -3.0655 -1.3176 -1.3176 -0.5986 -0.5986 0.4250 0.4250 0.4350 0.4350 5.5016 5.5016 6.0922 6.0922 6.8758 6.8758 7.5009 7.5009 8.0898 8.0898 k = 0.0000 0.7950-0.1477 ( 6441 PWs) bands (ev): -17.1809 -17.1809 -17.0414 -17.0414 -16.7351 -16.7351 -16.4643 -16.4643 -12.5609 -12.5609 -12.3554 -12.3554 -10.4041 -10.4041 -10.3482 -10.3482 -7.7502 -7.7502 -7.6700 -7.6700 -6.7783 -6.7783 -6.6021 -6.6021 -5.3969 -5.3969 -5.3512 -5.3512 -5.2627 -5.2627 -5.0054 -5.0054 -4.6292 -4.6292 -4.6280 -4.6280 -3.6457 -3.6457 -3.5225 -3.5225 -3.3944 -3.3944 -3.0650 -3.0650 -1.3080 -1.3080 -0.5988 -0.5988 0.4157 0.4157 0.4400 0.4400 5.5352 5.5352 6.0948 6.0948 6.8387 6.8387 7.4992 7.4992 8.0984 8.0984 k = 0.0000 0.8046-0.1273 ( 6443 PWs) bands (ev): -17.1796 -17.1796 -17.0466 -17.0466 -16.7300 -16.7300 -16.4656 -16.4656 -12.5569 -12.5569 -12.3564 -12.3564 -10.4054 -10.4054 -10.3494 -10.3494 -7.7516 -7.7516 -7.6722 -7.6722 -6.7802 -6.7802 -6.6041 -6.6041 -5.4020 -5.4020 -5.3532 -5.3532 -5.2581 -5.2581 -5.0081 -5.0081 -4.6325 -4.6325 -4.6293 -4.6293 -3.6385 -3.6385 -3.5237 -3.5237 -3.3810 -3.3810 -3.0643 -3.0643 -1.2973 -1.2973 -0.5995 -0.5995 0.4053 0.4053 0.4457 0.4457 5.5717 5.5717 6.0989 6.0989 6.7995 6.7995 7.4960 7.4960 8.1066 8.1066 k = 0.0000 0.8142-0.1068 ( 6435 PWs) bands (ev): -17.1781 -17.1781 -17.0523 -17.0523 -16.7244 -16.7244 -16.4669 -16.4669 -12.5525 -12.5525 -12.3576 -12.3576 -10.4067 -10.4067 -10.3507 -10.3507 -7.7531 -7.7531 -7.6743 -7.6743 -6.7825 -6.7825 -6.6065 -6.6065 -5.4073 -5.4073 -5.3553 -5.3553 -5.2533 -5.2533 -5.0112 -5.0112 -4.6369 -4.6369 -4.6294 -4.6294 -3.6309 -3.6309 -3.5263 -3.5263 -3.3658 -3.3658 -3.0636 -3.0636 -1.2856 -1.2856 -0.6005 -0.6005 0.3943 0.3943 0.4519 0.4519 5.6106 5.6106 6.1052 6.1052 6.7584 6.7584 7.4913 7.4913 8.1141 8.1141 k = 0.0000 0.8238-0.0863 ( 6447 PWs) bands (ev): -17.1765 -17.1765 -17.0584 -17.0584 -16.7184 -16.7184 -16.4684 -16.4684 -12.5478 -12.5478 -12.3589 -12.3589 -10.4081 -10.4081 -10.3520 -10.3520 -7.7546 -7.7546 -7.6762 -7.6762 -6.7854 -6.7854 -6.6091 -6.6091 -5.4128 -5.4128 -5.3576 -5.3576 -5.2483 -5.2483 -5.0146 -5.0146 -4.6412 -4.6412 -4.6293 -4.6293 -3.6231 -3.6231 -3.5301 -3.5301 -3.3492 -3.3492 -3.0628 -3.0628 -1.2730 -1.2730 -0.6020 -0.6020 0.3827 0.3827 0.4586 0.4586 5.6514 5.6514 6.1142 6.1142 6.7157 6.7157 7.4852 7.4852 8.1203 8.1203 k = 0.0000 0.8334-0.0658 ( 6444 PWs) bands (ev): -17.1749 -17.1749 -17.0650 -17.0650 -16.7119 -16.7119 -16.4700 -16.4700 -12.5428 -12.5428 -12.3603 -12.3603 -10.4096 -10.4096 -10.3532 -10.3532 -7.7560 -7.7560 -7.6779 -7.6779 -6.7887 -6.7887 -6.6121 -6.6121 -5.4185 -5.4185 -5.3601 -5.3601 -5.2432 -5.2432 -5.0184 -5.0184 -4.6455 -4.6455 -4.6289 -4.6289 -3.6152 -3.6152 -3.5349 -3.5349 -3.3313 -3.3313 -3.0620 -3.0620 -1.2595 -1.2595 -0.6040 -0.6040 0.3706 0.3706 0.4657 0.4657 5.6936 5.6936 6.1263 6.1263 6.6718 6.6718 7.4777 7.4777 8.1247 8.1247 k = 0.0000 0.8430-0.0453 ( 6444 PWs) bands (ev): -17.1730 -17.1730 -17.0720 -17.0720 -16.7050 -16.7050 -16.4718 -16.4718 -12.5374 -12.5374 -12.3618 -12.3618 -10.4110 -10.4110 -10.3543 -10.3543 -7.7574 -7.7574 -7.6792 -7.6792 -6.7926 -6.7926 -6.6154 -6.6154 -5.4244 -5.4244 -5.3628 -5.3628 -5.2379 -5.2379 -5.0225 -5.0225 -4.6495 -4.6495 -4.6283 -4.6283 -3.6072 -3.6072 -3.5406 -3.5406 -3.3125 -3.3125 -3.0612 -3.0612 -1.2451 -1.2451 -0.6067 -0.6067 0.3580 0.3580 0.4733 0.4733 5.7365 5.7365 6.1425 6.1425 6.6269 6.6269 7.4689 7.4689 8.1268 8.1268 k = 0.0000 0.8526-0.0249 ( 6448 PWs) bands (ev): -17.1711 -17.1711 -17.0794 -17.0794 -16.6977 -16.6977 -16.4737 -16.4737 -12.5317 -12.5317 -12.3635 -12.3635 -10.4124 -10.4124 -10.3554 -10.3554 -7.7587 -7.7587 -7.6801 -7.6801 -6.7970 -6.7970 -6.6191 -6.6191 -5.4304 -5.4304 -5.3655 -5.3655 -5.2325 -5.2325 -5.0270 -5.0270 -4.6534 -4.6534 -4.6275 -4.6275 -3.5992 -3.5992 -3.5473 -3.5473 -3.2931 -3.2931 -3.0604 -3.0604 -1.2299 -1.2299 -0.6102 -0.6102 0.3452 0.3452 0.4811 0.4811 5.7794 5.7794 6.1633 6.1633 6.5812 6.5812 7.4590 7.4590 8.1258 8.1258 k = 0.0000 0.8622-0.0044 ( 6448 PWs) bands (ev): -17.1691 -17.1691 -17.0872 -17.0872 -16.6900 -16.6900 -16.4757 -16.4757 -12.5258 -12.5258 -12.3653 -12.3653 -10.4138 -10.4138 -10.3563 -10.3563 -7.7598 -7.7598 -7.6805 -7.6805 -6.8021 -6.8021 -6.6232 -6.6232 -5.4365 -5.4365 -5.3684 -5.3684 -5.2270 -5.2270 -5.0318 -5.0318 -4.6570 -4.6570 -4.6263 -4.6263 -3.5913 -3.5913 -3.5549 -3.5549 -3.2731 -3.2731 -3.0596 -3.0596 -1.2139 -1.2139 -0.6144 -0.6144 0.3321 0.3321 0.4893 0.4893 5.8215 5.8215 6.1895 6.1895 6.5350 6.5350 7.4480 7.4480 8.1213 8.1213 k = 0.0000 0.8718 0.0161 ( 6449 PWs) bands (ev): -17.1670 -17.1670 -17.0953 -17.0953 -16.6819 -16.6819 -16.4778 -16.4778 -12.5196 -12.5196 -12.3672 -12.3672 -10.4151 -10.4151 -10.3570 -10.3570 -7.7607 -7.7607 -7.6804 -7.6804 -6.8078 -6.8078 -6.6275 -6.6275 -5.4426 -5.4426 -5.3714 -5.3714 -5.2213 -5.2213 -5.0371 -5.0371 -4.6602 -4.6602 -4.6248 -4.6248 -3.5836 -3.5836 -3.5633 -3.5633 -3.2528 -3.2528 -3.0588 -3.0588 -1.1972 -1.1972 -0.6195 -0.6195 0.3188 0.3188 0.4978 0.4978 5.8623 5.8623 6.2216 6.2216 6.4885 6.4885 7.4362 7.4362 8.1128 8.1128 k = 0.0000 0.8814 0.0366 ( 6457 PWs) bands (ev): -17.1649 -17.1649 -17.1037 -17.1037 -16.6736 -16.6736 -16.4800 -16.4800 -12.5132 -12.5132 -12.3692 -12.3692 -10.4164 -10.4164 -10.3576 -10.3576 -7.7614 -7.7614 -7.6798 -7.6798 -6.8141 -6.8141 -6.6323 -6.6323 -5.4489 -5.4489 -5.3746 -5.3746 -5.2157 -5.2157 -5.0427 -5.0427 -4.6632 -4.6632 -4.6230 -4.6230 -3.5763 -3.5763 -3.5724 -3.5724 -3.2325 -3.2325 -3.0581 -3.0581 -1.1798 -1.1798 -0.6254 -0.6254 0.3055 0.3055 0.5065 0.5065 5.9016 5.9016 6.2599 6.2599 6.4419 6.4419 7.4239 7.4239 8.0999 8.0999 k = 0.0000 0.8910 0.0571 ( 6461 PWs) bands (ev): -17.1626 -17.1626 -17.1124 -17.1124 -16.6649 -16.6649 -16.4824 -16.4824 -12.5066 -12.5066 -12.3714 -12.3714 -10.4175 -10.4175 -10.3578 -10.3578 -7.7619 -7.7619 -7.6785 -7.6785 -6.8211 -6.8211 -6.6374 -6.6374 -5.4552 -5.4552 -5.3778 -5.3778 -5.2099 -5.2099 -5.0487 -5.0487 -4.6658 -4.6658 -4.6209 -4.6209 -3.5825 -3.5825 -3.5691 -3.5691 -3.2121 -3.2121 -3.0576 -3.0576 -1.1618 -1.1618 -0.6324 -0.6324 0.2921 0.2921 0.5153 0.5153 5.9393 5.9393 6.3043 6.3043 6.3953 6.3953 7.4112 7.4112 8.0826 8.0826 k = 0.5000 0.5262 0.7212 ( 6440 PWs) bands (ev): -17.1411 -17.1411 -17.1411 -17.1411 -16.5707 -16.5707 -16.5707 -16.5707 -12.4420 -12.4420 -12.4419 -12.4419 -10.3912 -10.3912 -10.3910 -10.3910 -7.6819 -7.6819 -7.6816 -7.6816 -6.7491 -6.7491 -6.7484 -6.7484 -5.4184 -5.4184 -5.4182 -5.4182 -5.1407 -5.1407 -5.1398 -5.1398 -4.6470 -4.6470 -4.6467 -4.6467 -3.5736 -3.5736 -3.5726 -3.5726 -3.1400 -3.1400 -3.1389 -3.1389 -0.9213 -0.9213 -0.9210 -0.9210 0.4079 0.4079 0.4086 0.4086 6.5877 6.5877 6.5882 6.5882 6.6774 6.6774 6.6777 6.6777 7.5788 7.5788 k = 0.5000 0.5043 0.7212 ( 6440 PWs) bands (ev): -17.1415 -17.1415 -17.1414 -17.1414 -16.5720 -16.5720 -16.5720 -16.5720 -12.4387 -12.4387 -12.4386 -12.4386 -10.3842 -10.3842 -10.3840 -10.3840 -7.6930 -7.6930 -7.6927 -7.6927 -6.7411 -6.7411 -6.7403 -6.7403 -5.4291 -5.4291 -5.4289 -5.4289 -5.1442 -5.1442 -5.1432 -5.1432 -4.6463 -4.6463 -4.6460 -4.6460 -3.5785 -3.5785 -3.5776 -3.5776 -3.1345 -3.1345 -3.1335 -3.1335 -0.9130 -0.9130 -0.9128 -0.9128 0.3995 0.3995 0.4003 0.4003 6.6006 6.6006 6.6014 6.6014 6.6839 6.6839 6.6841 6.6841 7.5925 7.5925 k = 0.5000 0.4824 0.7212 ( 6438 PWs) bands (ev): -17.1421 -17.1421 -17.1421 -17.1421 -16.5730 -16.5730 -16.5730 -16.5730 -12.4350 -12.4350 -12.4350 -12.4350 -10.3766 -10.3766 -10.3765 -10.3765 -7.7042 -7.7042 -7.7039 -7.7039 -6.7333 -6.7333 -6.7325 -6.7325 -5.4403 -5.4403 -5.4401 -5.4401 -5.1481 -5.1481 -5.1470 -5.1470 -4.6452 -4.6452 -4.6449 -4.6449 -3.5846 -3.5846 -3.5837 -3.5837 -3.1282 -3.1282 -3.1273 -3.1273 -0.9043 -0.9043 -0.9041 -0.9041 0.3907 0.3907 0.3916 0.3916 6.5777 6.5777 6.5786 6.5786 6.7293 6.7293 6.7295 6.7295 7.6089 7.6089 k = 0.5000 0.4604 0.7212 ( 6442 PWs) bands (ev): -17.1430 -17.1430 -17.1430 -17.1430 -16.5739 -16.5739 -16.5739 -16.5739 -12.4312 -12.4312 -12.4312 -12.4312 -10.3686 -10.3686 -10.3685 -10.3685 -7.7153 -7.7153 -7.7150 -7.7150 -6.7260 -6.7260 -6.7252 -6.7252 -5.4519 -5.4519 -5.4518 -5.4518 -5.1524 -5.1524 -5.1514 -5.1514 -4.6438 -4.6438 -4.6435 -4.6435 -3.5918 -3.5918 -3.5910 -3.5910 -3.1212 -3.1212 -3.1205 -3.1205 -0.8953 -0.8953 -0.8951 -0.8951 0.3815 0.3815 0.3825 0.3825 6.5475 6.5475 6.5483 6.5483 6.7847 6.7847 6.7848 6.7848 7.6279 7.6279 k = 0.5000 0.4385 0.7212 ( 6442 PWs) bands (ev): -17.1441 -17.1441 -17.1441 -17.1441 -16.5746 -16.5746 -16.5746 -16.5746 -12.4271 -12.4271 -12.4271 -12.4271 -10.3602 -10.3602 -10.3601 -10.3601 -7.7264 -7.7264 -7.7260 -7.7260 -6.7190 -6.7190 -6.7182 -6.7182 -5.4639 -5.4639 -5.4637 -5.4637 -5.1573 -5.1573 -5.1562 -5.1562 -4.6421 -4.6421 -4.6418 -4.6418 -3.6000 -3.6000 -3.5992 -3.5992 -3.1136 -3.1136 -3.1129 -3.1129 -0.8860 -0.8860 -0.8857 -0.8857 0.3720 0.3720 0.3731 0.3731 6.5165 6.5165 6.5172 6.5172 6.8430 6.8430 6.8432 6.8432 7.6499 7.6499 k = 0.5000 0.4166 0.7212 ( 6450 PWs) bands (ev): -17.1455 -17.1455 -17.1455 -17.1455 -16.5751 -16.5751 -16.5751 -16.5751 -12.4229 -12.4229 -12.4228 -12.4228 -10.3515 -10.3515 -10.3513 -10.3513 -7.7372 -7.7372 -7.7369 -7.7369 -6.7125 -6.7125 -6.7116 -6.7116 -5.4760 -5.4760 -5.4758 -5.4758 -5.1626 -5.1626 -5.1615 -5.1615 -4.6402 -4.6402 -4.6399 -4.6399 -3.6090 -3.6090 -3.6083 -3.6083 -3.1054 -3.1054 -3.1049 -3.1049 -0.8764 -0.8764 -0.8762 -0.8762 0.3622 0.3622 0.3634 0.3634 6.4858 6.4858 6.4866 6.4866 6.9024 6.9024 6.9026 6.9026 7.6749 7.6749 k = 0.5000 0.3947 0.7212 ( 6442 PWs) bands (ev): -17.1470 -17.1470 -17.1470 -17.1470 -16.5755 -16.5755 -16.5755 -16.5755 -12.4185 -12.4185 -12.4185 -12.4185 -10.3425 -10.3425 -10.3423 -10.3423 -7.7479 -7.7479 -7.7476 -7.7476 -6.7064 -6.7064 -6.7055 -6.7055 -5.4883 -5.4883 -5.4880 -5.4880 -5.1683 -5.1683 -5.1671 -5.1671 -4.6379 -4.6379 -4.6376 -4.6376 -3.6186 -3.6186 -3.6180 -3.6180 -3.0967 -3.0967 -3.0963 -3.0963 -0.8667 -0.8667 -0.8665 -0.8665 0.3523 0.3523 0.3535 0.3535 6.4560 6.4560 6.4568 6.4568 6.9620 6.9620 6.9623 6.9623 7.7033 7.7037 k = 0.5000 0.3727 0.7212 ( 6448 PWs) bands (ev): -17.1487 -17.1487 -17.1487 -17.1487 -16.5757 -16.5757 -16.5757 -16.5757 -12.4140 -12.4140 -12.4140 -12.4140 -10.3333 -10.3333 -10.3332 -10.3332 -7.7583 -7.7583 -7.7580 -7.7580 -6.7007 -6.7007 -6.6998 -6.6998 -5.5005 -5.5005 -5.5002 -5.5002 -5.1744 -5.1744 -5.1732 -5.1732 -4.6355 -4.6355 -4.6352 -4.6352 -3.6289 -3.6289 -3.6283 -3.6283 -3.0877 -3.0877 -3.0873 -3.0873 -0.8569 -0.8569 -0.8567 -0.8567 0.3422 0.3422 0.3435 0.3435 6.4272 6.4272 6.4280 6.4280 7.0209 7.0209 7.0213 7.0213 7.7354 7.7354 k = 0.5000 0.3508 0.7212 ( 6452 PWs) bands (ev): -17.1506 -17.1506 -17.1506 -17.1506 -16.5758 -16.5758 -16.5758 -16.5758 -12.4095 -12.4095 -12.4094 -12.4094 -10.3241 -10.3241 -10.3239 -10.3239 -7.7685 -7.7685 -7.7681 -7.7681 -6.6954 -6.6954 -6.6945 -6.6945 -5.5125 -5.5125 -5.5123 -5.5123 -5.1808 -5.1808 -5.1795 -5.1795 -4.6329 -4.6329 -4.6326 -4.6326 -3.6395 -3.6395 -3.6390 -3.6390 -3.0784 -3.0784 -3.0781 -3.0781 -0.8470 -0.8470 -0.8468 -0.8468 0.3321 0.3321 0.3335 0.3335 6.3995 6.3995 6.4002 6.4002 7.0784 7.0784 7.0788 7.0788 7.7714 7.7714 k = 0.5000 0.3289 0.7212 ( 6454 PWs) bands (ev): -17.1525 -17.1525 -17.1525 -17.1525 -16.5758 -16.5758 -16.5758 -16.5758 -12.4049 -12.4049 -12.4048 -12.4048 -10.3148 -10.3148 -10.3147 -10.3147 -7.7783 -7.7783 -7.7779 -7.7779 -6.6905 -6.6905 -6.6896 -6.6896 -5.5244 -5.5244 -5.5241 -5.5241 -5.1874 -5.1874 -5.1861 -5.1861 -4.6301 -4.6301 -4.6298 -4.6298 -3.6504 -3.6504 -3.6499 -3.6499 -3.0689 -3.0689 -3.0687 -3.0687 -0.8372 -0.8372 -0.8370 -0.8370 0.3220 0.3220 0.3235 0.3235 6.3729 6.3729 6.3737 6.3737 7.1337 7.1337 7.1342 7.1342 7.8116 7.8116 k = 0.5000 0.3070 0.7212 ( 6448 PWs) bands (ev): -17.1544 -17.1544 -17.1544 -17.1544 -16.5757 -16.5757 -16.5757 -16.5757 -12.4003 -12.4003 -12.4003 -12.4003 -10.3057 -10.3057 -10.3055 -10.3055 -7.7877 -7.7877 -7.7873 -7.7873 -6.6861 -6.6861 -6.6851 -6.6851 -5.5359 -5.5359 -5.5356 -5.5356 -5.1942 -5.1942 -5.1929 -5.1929 -4.6272 -4.6272 -4.6269 -4.6269 -3.6613 -3.6613 -3.6609 -3.6609 -3.0594 -3.0594 -3.0593 -3.0593 -0.8275 -0.8275 -0.8274 -0.8274 0.3121 0.3121 0.3136 0.3136 6.3476 6.3476 6.3483 6.3483 7.1861 7.1861 7.1867 7.1867 7.8564 7.8564 k = 0.5000 0.2850 0.7212 ( 6450 PWs) bands (ev): -17.1564 -17.1564 -17.1564 -17.1564 -16.5755 -16.5755 -16.5755 -16.5755 -12.3958 -12.3958 -12.3958 -12.3958 -10.2967 -10.2967 -10.2966 -10.2966 -7.7966 -7.7966 -7.7963 -7.7963 -6.6820 -6.6820 -6.6810 -6.6810 -5.5470 -5.5470 -5.5467 -5.5467 -5.2012 -5.2012 -5.1998 -5.1998 -4.6241 -4.6241 -4.6238 -4.6238 -3.6722 -3.6722 -3.6718 -3.6718 -3.0500 -3.0500 -3.0500 -3.0500 -0.8181 -0.8181 -0.8179 -0.8179 0.3023 0.3023 0.3039 0.3039 6.3235 6.3235 6.3243 6.3243 7.2350 7.2350 7.2356 7.2356 7.9058 7.9058 k = 0.5000 0.2631 0.7212 ( 6460 PWs) bands (ev): -17.1584 -17.1584 -17.1584 -17.1584 -16.5753 -16.5753 -16.5753 -16.5753 -12.3915 -12.3915 -12.3914 -12.3914 -10.2880 -10.2880 -10.2879 -10.2879 -7.8051 -7.8051 -7.8047 -7.8047 -6.6784 -6.6784 -6.6774 -6.6774 -5.5576 -5.5576 -5.5573 -5.5573 -5.2082 -5.2082 -5.2068 -5.2068 -4.6211 -4.6211 -4.6208 -4.6208 -3.6829 -3.6829 -3.6825 -3.6825 -3.0408 -3.0408 -3.0408 -3.0408 -0.8089 -0.8089 -0.8087 -0.8087 0.2928 0.2928 0.2945 0.2945 6.3009 6.3009 6.3016 6.3016 7.2799 7.2799 7.2806 7.2806 7.9597 7.9597 k = 0.5000 0.2412 0.7212 ( 6462 PWs) bands (ev): -17.1603 -17.1603 -17.1603 -17.1603 -16.5751 -16.5751 -16.5751 -16.5751 -12.3873 -12.3873 -12.3872 -12.3872 -10.2796 -10.2796 -10.2795 -10.2795 -7.8130 -7.8130 -7.8127 -7.8127 -6.6751 -6.6751 -6.6741 -6.6741 -5.5677 -5.5677 -5.5673 -5.5673 -5.2150 -5.2150 -5.2136 -5.2136 -4.6180 -4.6180 -4.6177 -4.6177 -3.6932 -3.6932 -3.6928 -3.6928 -3.0320 -3.0320 -3.0319 -3.0319 -0.8001 -0.8001 -0.7999 -0.7999 0.2837 0.2837 0.2854 0.2854 6.2796 6.2796 6.2804 6.2804 7.3206 7.3206 7.3214 7.3214 8.0178 8.0178 k = 0.5000 0.2193 0.7212 ( 6456 PWs) bands (ev): -17.1622 -17.1622 -17.1622 -17.1622 -16.5748 -16.5748 -16.5748 -16.5748 -12.3832 -12.3832 -12.3832 -12.3832 -10.2717 -10.2717 -10.2715 -10.2715 -7.8204 -7.8204 -7.8200 -7.8200 -6.6721 -6.6721 -6.6711 -6.6711 -5.5770 -5.5770 -5.5767 -5.5767 -5.2217 -5.2217 -5.2203 -5.2203 -4.6150 -4.6150 -4.6147 -4.6147 -3.7030 -3.7030 -3.7026 -3.7026 -3.0235 -3.0235 -3.0234 -3.0234 -0.7917 -0.7917 -0.7915 -0.7915 0.2750 0.2750 0.2768 0.2768 6.2599 6.2599 6.2607 6.2607 7.3570 7.3570 7.3578 7.3578 8.0796 8.0797 k = 0.5000 0.1973 0.7212 ( 6460 PWs) bands (ev): -17.1640 -17.1640 -17.1640 -17.1640 -16.5745 -16.5745 -16.5745 -16.5745 -12.3795 -12.3795 -12.3794 -12.3794 -10.2643 -10.2643 -10.2641 -10.2641 -7.8272 -7.8272 -7.8268 -7.8268 -6.6696 -6.6696 -6.6685 -6.6685 -5.5857 -5.5857 -5.5854 -5.5854 -5.2282 -5.2282 -5.2267 -5.2267 -4.6121 -4.6121 -4.6118 -4.6118 -3.7122 -3.7122 -3.7119 -3.7119 -3.0155 -3.0155 -3.0154 -3.0154 -0.7838 -0.7838 -0.7837 -0.7837 0.2669 0.2669 0.2687 0.2687 6.2418 6.2418 6.2426 6.2426 7.3891 7.3891 7.3900 7.3900 8.1444 8.1444 k = 0.5000 0.1754 0.7212 ( 6462 PWs) bands (ev): -17.1656 -17.1656 -17.1656 -17.1656 -16.5743 -16.5743 -16.5743 -16.5743 -12.3760 -12.3760 -12.3760 -12.3760 -10.2574 -10.2574 -10.2572 -10.2572 -7.8333 -7.8333 -7.8329 -7.8329 -6.6673 -6.6673 -6.6662 -6.6662 -5.5937 -5.5937 -5.5933 -5.5933 -5.2343 -5.2343 -5.2328 -5.2328 -4.6094 -4.6094 -4.6091 -4.6091 -3.7208 -3.7208 -3.7205 -3.7205 -3.0081 -3.0081 -3.0079 -3.0079 -0.7766 -0.7766 -0.7764 -0.7764 0.2593 0.2593 0.2612 0.2612 6.2254 6.2254 6.2262 6.2262 7.4172 7.4172 7.4182 7.4182 8.2112 8.2113 k = 0.5000 0.1535 0.7212 ( 6468 PWs) bands (ev): -17.1671 -17.1671 -17.1671 -17.1671 -16.5740 -16.5740 -16.5740 -16.5740 -12.3728 -12.3728 -12.3728 -12.3728 -10.2511 -10.2511 -10.2510 -10.2510 -7.8388 -7.8388 -7.8384 -7.8384 -6.6654 -6.6654 -6.6643 -6.6643 -5.6007 -5.6007 -5.6003 -5.6003 -5.2399 -5.2399 -5.2384 -5.2384 -4.6068 -4.6068 -4.6065 -4.6065 -3.7285 -3.7285 -3.7282 -3.7282 -3.0014 -3.0014 -3.0011 -3.0011 -0.7700 -0.7700 -0.7698 -0.7698 0.2525 0.2525 0.2543 0.2543 6.2108 6.2108 6.2115 6.2115 7.4414 7.4414 7.4424 7.4424 8.2791 8.2793 k = 0.5000 0.1316 0.7212 ( 6466 PWs) bands (ev): -17.1685 -17.1685 -17.1685 -17.1685 -16.5737 -16.5737 -16.5737 -16.5737 -12.3700 -12.3700 -12.3700 -12.3700 -10.2456 -10.2456 -10.2455 -10.2455 -7.8436 -7.8436 -7.8432 -7.8432 -6.6637 -6.6637 -6.6626 -6.6626 -5.6070 -5.6070 -5.6066 -5.6066 -5.2450 -5.2450 -5.2434 -5.2434 -4.6045 -4.6045 -4.6042 -4.6042 -3.7354 -3.7354 -3.7352 -3.7352 -2.9954 -2.9954 -2.9951 -2.9951 -0.7641 -0.7641 -0.7640 -0.7640 0.2463 0.2463 0.2483 0.2483 6.1979 6.1979 6.1986 6.1986 7.4620 7.4620 7.4630 7.4630 8.3471 8.3472 k = 0.5000 0.1096 0.7212 ( 6464 PWs) bands (ev): -17.1697 -17.1697 -17.1697 -17.1697 -16.5735 -16.5735 -16.5735 -16.5735 -12.3676 -12.3676 -12.3676 -12.3676 -10.2408 -10.2408 -10.2407 -10.2407 -7.8477 -7.8477 -7.8473 -7.8473 -6.6623 -6.6623 -6.6612 -6.6612 -5.6123 -5.6123 -5.6119 -5.6119 -5.2495 -5.2495 -5.2479 -5.2479 -4.6025 -4.6025 -4.6022 -4.6022 -3.7414 -3.7414 -3.7411 -3.7411 -2.9901 -2.9901 -2.9899 -2.9899 -0.7590 -0.7590 -0.7589 -0.7589 0.2410 0.2410 0.2430 0.2430 6.1869 6.1869 6.1876 6.1876 7.4791 7.4791 7.4802 7.4802 8.4138 8.4139 k = 0.5000 0.0877 0.7212 ( 6468 PWs) bands (ev): -17.1706 -17.1706 -17.1706 -17.1706 -16.5733 -16.5733 -16.5733 -16.5733 -12.3656 -12.3656 -12.3655 -12.3655 -10.2369 -10.2369 -10.2367 -10.2367 -7.8511 -7.8511 -7.8507 -7.8507 -6.6612 -6.6612 -6.6601 -6.6601 -5.6167 -5.6167 -5.6163 -5.6163 -5.2532 -5.2532 -5.2516 -5.2516 -4.6008 -4.6008 -4.6004 -4.6004 -3.7463 -3.7463 -3.7461 -3.7461 -2.9858 -2.9858 -2.9855 -2.9855 -0.7548 -0.7548 -0.7547 -0.7547 0.2366 0.2366 0.2386 0.2386 6.1778 6.1778 6.1786 6.1786 7.4928 7.4928 7.4940 7.4940 8.4777 8.4779 k = 0.5000 0.0658 0.7212 ( 6472 PWs) bands (ev): -17.1714 -17.1714 -17.1714 -17.1714 -16.5732 -16.5732 -16.5732 -16.5732 -12.3639 -12.3639 -12.3639 -12.3639 -10.2337 -10.2337 -10.2336 -10.2336 -7.8538 -7.8538 -7.8534 -7.8534 -6.6604 -6.6604 -6.6593 -6.6593 -5.6201 -5.6201 -5.6197 -5.6197 -5.2562 -5.2562 -5.2546 -5.2546 -4.5994 -4.5994 -4.5991 -4.5991 -3.7502 -3.7502 -3.7500 -3.7500 -2.9824 -2.9824 -2.9821 -2.9821 -0.7514 -0.7514 -0.7513 -0.7513 0.2331 0.2331 0.2351 0.2351 6.1707 6.1707 6.1715 6.1715 7.5034 7.5034 7.5046 7.5046 8.5366 8.5368 k = 0.5000 0.0439 0.7212 ( 6470 PWs) bands (ev): -17.1720 -17.1720 -17.1720 -17.1720 -16.5730 -16.5730 -16.5730 -16.5730 -12.3628 -12.3628 -12.3628 -12.3628 -10.2315 -10.2315 -10.2313 -10.2313 -7.8557 -7.8557 -7.8553 -7.8553 -6.6598 -6.6598 -6.6587 -6.6587 -5.6226 -5.6226 -5.6222 -5.6222 -5.2584 -5.2584 -5.2567 -5.2567 -4.5984 -4.5984 -4.5981 -4.5981 -3.7530 -3.7530 -3.7528 -3.7528 -2.9800 -2.9800 -2.9796 -2.9796 -0.7490 -0.7490 -0.7489 -0.7489 0.2306 0.2306 0.2326 0.2326 6.1656 6.1656 6.1664 6.1664 7.5109 7.5109 7.5121 7.5121 8.5870 8.5874 k = 0.5000 0.0219 0.7212 ( 6470 PWs) bands (ev): -17.1723 -17.1723 -17.1723 -17.1723 -16.5730 -16.5730 -16.5730 -16.5730 -12.3621 -12.3621 -12.3621 -12.3621 -10.2301 -10.2301 -10.2299 -10.2299 -7.8568 -7.8568 -7.8564 -7.8564 -6.6594 -6.6594 -6.6583 -6.6583 -5.6241 -5.6241 -5.6237 -5.6237 -5.2597 -5.2597 -5.2581 -5.2581 -4.5978 -4.5978 -4.5975 -4.5975 -3.7547 -3.7547 -3.7545 -3.7545 -2.9785 -2.9785 -2.9781 -2.9781 -0.7475 -0.7475 -0.7474 -0.7474 0.2290 0.2290 0.2311 0.2311 6.1626 6.1626 6.1633 6.1633 7.5154 7.5154 7.5166 7.5166 8.6233 8.6237 k = 0.5000-0.0000 0.7212 ( 6480 PWs) bands (ev): -17.1724 -17.1724 -17.1724 -17.1724 -16.5729 -16.5729 -16.5729 -16.5729 -12.3619 -12.3619 -12.3618 -12.3618 -10.2296 -10.2296 -10.2295 -10.2295 -7.8572 -7.8572 -7.8568 -7.8568 -6.6593 -6.6593 -6.6582 -6.6582 -5.6246 -5.6246 -5.6242 -5.6242 -5.2602 -5.2602 -5.2585 -5.2585 -4.5976 -4.5976 -4.5973 -4.5973 -3.7553 -3.7553 -3.7551 -3.7551 -2.9780 -2.9780 -2.9777 -2.9777 -0.7470 -0.7470 -0.7470 -0.7470 0.2285 0.2285 0.2305 0.2305 6.1615 6.1615 6.1623 6.1623 7.5169 7.5169 7.5181 7.5181 8.6370 8.6374 k = 0.5000-0.0000 0.7212 ( 6480 PWs) bands (ev): -17.1724 -17.1724 -17.1724 -17.1724 -16.5729 -16.5729 -16.5729 -16.5729 -12.3619 -12.3619 -12.3618 -12.3618 -10.2296 -10.2296 -10.2295 -10.2295 -7.8572 -7.8572 -7.8568 -7.8568 -6.6593 -6.6593 -6.6582 -6.6582 -5.6246 -5.6246 -5.6242 -5.6242 -5.2602 -5.2602 -5.2585 -5.2585 -4.5976 -4.5976 -4.5973 -4.5973 -3.7553 -3.7553 -3.7551 -3.7551 -2.9780 -2.9780 -2.9777 -2.9777 -0.7470 -0.7470 -0.7470 -0.7470 0.2285 0.2285 0.2305 0.2305 6.1615 6.1615 6.1623 6.1623 7.5169 7.5169 7.5181 7.5181 8.6370 8.6375 k = 0.5000-0.0000 0.6987 ( 6470 PWs) bands (ev): -17.1727 -17.1727 -17.1727 -17.1727 -16.5726 -16.5726 -16.5726 -16.5726 -12.3619 -12.3619 -12.3619 -12.3619 -10.2296 -10.2296 -10.2294 -10.2294 -7.8568 -7.8568 -7.8564 -7.8564 -6.6598 -6.6598 -6.6586 -6.6586 -5.6246 -5.6246 -5.6241 -5.6241 -5.2602 -5.2602 -5.2586 -5.2586 -4.5974 -4.5974 -4.5971 -4.5971 -3.7556 -3.7556 -3.7553 -3.7553 -2.9782 -2.9782 -2.9779 -2.9779 -0.7473 -0.7473 -0.7472 -0.7472 0.2287 0.2287 0.2308 0.2308 6.1607 6.1607 6.1615 6.1615 7.5182 7.5182 7.5193 7.5193 8.6364 8.6365 k = 0.5000-0.0000 0.6761 ( 6464 PWs) bands (ev): -17.1735 -17.1735 -17.1735 -17.1735 -16.5717 -16.5717 -16.5717 -16.5717 -12.3620 -12.3620 -12.3619 -12.3619 -10.2294 -10.2294 -10.2293 -10.2293 -7.8554 -7.8554 -7.8550 -7.8550 -6.6611 -6.6611 -6.6600 -6.6600 -5.6245 -5.6245 -5.6241 -5.6241 -5.2605 -5.2605 -5.2589 -5.2589 -4.5968 -4.5968 -4.5964 -4.5964 -3.7564 -3.7564 -3.7561 -3.7561 -2.9790 -2.9790 -2.9787 -2.9787 -0.7480 -0.7480 -0.7479 -0.7479 0.2294 0.2294 0.2314 0.2314 6.1583 6.1583 6.1590 6.1590 7.5220 7.5220 7.5231 7.5231 8.6340 8.6342 k = 0.5000-0.0000 0.6536 ( 6464 PWs) bands (ev): -17.1749 -17.1749 -17.1748 -17.1748 -16.5702 -16.5702 -16.5702 -16.5702 -12.3621 -12.3621 -12.3621 -12.3621 -10.2292 -10.2292 -10.2290 -10.2290 -7.8532 -7.8532 -7.8528 -7.8528 -6.6634 -6.6634 -6.6623 -6.6623 -5.6244 -5.6244 -5.6239 -5.6239 -5.2609 -5.2609 -5.2593 -5.2593 -4.5957 -4.5957 -4.5954 -4.5954 -3.7577 -3.7577 -3.7575 -3.7575 -2.9804 -2.9804 -2.9801 -2.9801 -0.7492 -0.7492 -0.7491 -0.7491 0.2304 0.2304 0.2324 0.2324 6.1543 6.1543 6.1550 6.1550 7.5283 7.5283 7.5294 7.5294 8.6305 8.6309 k = 0.5000-0.0000 0.6311 ( 6462 PWs) bands (ev): -17.1767 -17.1767 -17.1767 -17.1767 -16.5680 -16.5680 -16.5680 -16.5680 -12.3623 -12.3623 -12.3623 -12.3623 -10.2289 -10.2289 -10.2287 -10.2287 -7.8501 -7.8501 -7.8498 -7.8498 -6.6666 -6.6666 -6.6655 -6.6655 -5.6242 -5.6242 -5.6238 -5.6238 -5.2615 -5.2615 -5.2599 -5.2599 -4.5943 -4.5943 -4.5940 -4.5940 -3.7596 -3.7596 -3.7593 -3.7593 -2.9823 -2.9823 -2.9820 -2.9820 -0.7509 -0.7509 -0.7508 -0.7508 0.2318 0.2318 0.2338 0.2338 6.1488 6.1488 6.1495 6.1495 7.5371 7.5371 7.5382 7.5382 8.6265 8.6266 k = 0.5000-0.0000 0.6085 ( 6456 PWs) bands (ev): -17.1790 -17.1790 -17.1790 -17.1790 -16.5654 -16.5654 -16.5654 -16.5654 -12.3626 -12.3626 -12.3625 -12.3625 -10.2284 -10.2284 -10.2283 -10.2283 -7.8462 -7.8462 -7.8458 -7.8458 -6.6707 -6.6707 -6.6697 -6.6697 -5.6240 -5.6240 -5.6236 -5.6236 -5.2622 -5.2622 -5.2606 -5.2606 -4.5925 -4.5925 -4.5922 -4.5922 -3.7619 -3.7619 -3.7617 -3.7617 -2.9847 -2.9847 -2.9844 -2.9844 -0.7530 -0.7530 -0.7530 -0.7530 0.2336 0.2336 0.2355 0.2355 6.1419 6.1419 6.1425 6.1425 7.5482 7.5482 7.5493 7.5493 8.6221 8.6225 k = 0.5000-0.0000 0.5860 ( 6450 PWs) bands (ev): -17.1818 -17.1818 -17.1818 -17.1818 -16.5622 -16.5622 -16.5622 -16.5622 -12.3629 -12.3629 -12.3628 -12.3628 -10.2279 -10.2279 -10.2278 -10.2278 -7.8413 -7.8413 -7.8410 -7.8410 -6.6758 -6.6758 -6.6747 -6.6747 -5.6237 -5.6237 -5.6233 -5.6233 -5.2630 -5.2630 -5.2614 -5.2614 -4.5903 -4.5903 -4.5900 -4.5900 -3.7648 -3.7648 -3.7646 -3.7646 -2.9874 -2.9874 -2.9871 -2.9871 -0.7556 -0.7556 -0.7555 -0.7555 0.2357 0.2357 0.2376 0.2376 6.1336 6.1336 6.1342 6.1342 7.5617 7.5617 7.5628 7.5628 8.6179 8.6183 k = 0.5000-0.0000 0.5635 ( 6450 PWs) bands (ev): -17.1850 -17.1850 -17.1850 -17.1850 -16.5585 -16.5585 -16.5585 -16.5585 -12.3632 -12.3632 -12.3632 -12.3632 -10.2274 -10.2274 -10.2272 -10.2272 -7.8356 -7.8356 -7.8353 -7.8353 -6.6818 -6.6818 -6.6808 -6.6808 -5.6234 -5.6234 -5.6230 -5.6230 -5.2638 -5.2638 -5.2623 -5.2623 -4.5878 -4.5878 -4.5875 -4.5875 -3.7682 -3.7682 -3.7680 -3.7680 -2.9906 -2.9906 -2.9903 -2.9903 -0.7586 -0.7586 -0.7585 -0.7585 0.2382 0.2382 0.2401 0.2401 6.1241 6.1241 6.1247 6.1247 7.5774 7.5774 7.5784 7.5784 8.6140 8.6144 k = 0.5000-0.0000 0.5409 ( 6454 PWs) bands (ev): -17.1885 -17.1885 -17.1885 -17.1885 -16.5544 -16.5544 -16.5544 -16.5544 -12.3636 -12.3636 -12.3636 -12.3636 -10.2267 -10.2267 -10.2266 -10.2266 -7.8291 -7.8291 -7.8288 -7.8288 -6.6887 -6.6887 -6.6878 -6.6878 -5.6231 -5.6231 -5.6226 -5.6226 -5.2647 -5.2647 -5.2633 -5.2633 -4.5849 -4.5849 -4.5846 -4.5846 -3.7722 -3.7722 -3.7719 -3.7719 -2.9942 -2.9942 -2.9939 -2.9939 -0.7620 -0.7620 -0.7620 -0.7620 0.2410 0.2410 0.2428 0.2428 6.1135 6.1135 6.1141 6.1141 7.5952 7.5952 7.5961 7.5961 8.6107 8.6110 k = 0.5000-0.0000 0.5184 ( 6458 PWs) bands (ev): -17.1923 -17.1923 -17.1923 -17.1923 -16.5500 -16.5500 -16.5500 -16.5500 -12.3641 -12.3641 -12.3640 -12.3640 -10.2261 -10.2261 -10.2259 -10.2259 -7.8218 -7.8218 -7.8215 -7.8215 -6.6966 -6.6966 -6.6957 -6.6957 -5.6226 -5.6226 -5.6222 -5.6222 -5.2656 -5.2656 -5.2642 -5.2642 -4.5818 -4.5818 -4.5815 -4.5815 -3.7766 -3.7766 -3.7764 -3.7764 -2.9980 -2.9980 -2.9977 -2.9977 -0.7658 -0.7658 -0.7657 -0.7657 0.2440 0.2440 0.2458 0.2458 6.1020 6.1020 6.1026 6.1026 7.6149 7.6149 7.6157 7.6157 8.6079 8.6082 k = 0.5000-0.0000 0.4958 ( 6456 PWs) bands (ev): -17.1965 -17.1965 -17.1964 -17.1964 -16.5452 -16.5452 -16.5452 -16.5452 -12.3645 -12.3645 -12.3645 -12.3645 -10.2253 -10.2253 -10.2252 -10.2252 -7.8136 -7.8136 -7.8133 -7.8133 -6.7054 -6.7054 -6.7045 -6.7045 -5.6222 -5.6222 -5.6218 -5.6218 -5.2665 -5.2665 -5.2651 -5.2651 -4.5783 -4.5783 -4.5780 -4.5780 -3.7815 -3.7815 -3.7812 -3.7812 -3.0021 -3.0021 -3.0018 -3.0018 -0.7700 -0.7700 -0.7699 -0.7699 0.2473 0.2473 0.2491 0.2491 6.0897 6.0897 6.0902 6.0902 7.6364 7.6364 7.6371 7.6371 8.6058 8.6061 k = 0.5000-0.0000 0.4733 ( 6456 PWs) bands (ev): -17.2008 -17.2008 -17.2008 -17.2008 -16.5402 -16.5402 -16.5402 -16.5402 -12.3651 -12.3651 -12.3650 -12.3650 -10.2245 -10.2245 -10.2244 -10.2244 -7.8046 -7.8046 -7.8043 -7.8043 -6.7151 -6.7151 -6.7143 -6.7143 -5.6217 -5.6217 -5.6213 -5.6213 -5.2673 -5.2673 -5.2660 -5.2660 -4.5746 -4.5746 -4.5744 -4.5744 -3.7868 -3.7868 -3.7866 -3.7866 -3.0062 -3.0062 -3.0060 -3.0060 -0.7744 -0.7744 -0.7743 -0.7743 0.2508 0.2508 0.2525 0.2525 6.0768 6.0768 6.0772 6.0772 7.6594 7.6594 7.6601 7.6601 8.6043 8.6045 k = 0.5000-0.0000 0.4508 ( 6452 PWs) bands (ev): -17.2053 -17.2053 -17.2053 -17.2053 -16.5349 -16.5349 -16.5349 -16.5349 -12.3656 -12.3656 -12.3656 -12.3656 -10.2237 -10.2237 -10.2235 -10.2235 -7.7949 -7.7949 -7.7946 -7.7946 -6.7257 -6.7257 -6.7249 -6.7249 -5.6212 -5.6212 -5.6208 -5.6208 -5.2680 -5.2680 -5.2668 -5.2668 -4.5708 -4.5708 -4.5705 -4.5705 -3.7926 -3.7926 -3.7924 -3.7924 -3.0105 -3.0105 -3.0103 -3.0103 -0.7791 -0.7791 -0.7790 -0.7790 0.2545 0.2545 0.2561 0.2561 6.0633 6.0633 6.0637 6.0637 7.6838 7.6838 7.6845 7.6845 8.6033 8.6036 k = 0.5000-0.0000 0.4282 ( 6456 PWs) bands (ev): -17.2099 -17.2099 -17.2099 -17.2099 -16.5296 -16.5296 -16.5295 -16.5295 -12.3662 -12.3662 -12.3662 -12.3662 -10.2228 -10.2228 -10.2227 -10.2227 -7.7845 -7.7845 -7.7842 -7.7842 -6.7372 -6.7372 -6.7364 -6.7364 -5.6207 -5.6207 -5.6203 -5.6203 -5.2686 -5.2686 -5.2674 -5.2674 -4.5667 -4.5667 -4.5664 -4.5664 -3.7988 -3.7988 -3.7985 -3.7985 -3.0149 -3.0149 -3.0146 -3.0146 -0.7840 -0.7840 -0.7839 -0.7839 0.2583 0.2583 0.2599 0.2599 6.0496 6.0496 6.0499 6.0499 7.7094 7.7094 7.7099 7.7099 8.6028 8.6032 k = 0.5000-0.0000 0.4057 ( 6462 PWs) bands (ev): -17.2145 -17.2145 -17.2145 -17.2145 -16.5241 -16.5241 -16.5241 -16.5241 -12.3668 -12.3668 -12.3668 -12.3668 -10.2219 -10.2219 -10.2218 -10.2218 -7.7733 -7.7733 -7.7731 -7.7731 -6.7495 -6.7495 -6.7488 -6.7488 -5.6201 -5.6201 -5.6197 -5.6197 -5.2690 -5.2690 -5.2679 -5.2679 -4.5625 -4.5625 -4.5622 -4.5622 -3.8053 -3.8053 -3.8051 -3.8051 -3.0192 -3.0192 -3.0189 -3.0189 -0.7892 -0.7892 -0.7891 -0.7891 0.2622 0.2622 0.2637 0.2637 6.0356 6.0356 6.0360 6.0360 7.7358 7.7358 7.7363 7.7363 8.6030 8.6032 k = 0.5000-0.0000 0.3831 ( 6464 PWs) bands (ev): -17.2192 -17.2192 -17.2192 -17.2192 -16.5186 -16.5186 -16.5186 -16.5186 -12.3674 -12.3674 -12.3674 -12.3674 -10.2210 -10.2210 -10.2209 -10.2209 -7.7616 -7.7616 -7.7613 -7.7613 -6.7625 -6.7625 -6.7618 -6.7618 -5.6196 -5.6196 -5.6192 -5.6192 -5.2693 -5.2693 -5.2682 -5.2682 -4.5581 -4.5581 -4.5579 -4.5579 -3.8121 -3.8121 -3.8119 -3.8119 -3.0234 -3.0234 -3.0232 -3.0232 -0.7944 -0.7944 -0.7943 -0.7943 0.2661 0.2661 0.2676 0.2676 6.0216 6.0216 6.0219 6.0219 7.7628 7.7628 7.7633 7.7633 8.6038 8.6040 k = 0.5000-0.0000 0.3606 ( 6456 PWs) bands (ev): -17.2239 -17.2239 -17.2239 -17.2239 -16.5131 -16.5131 -16.5131 -16.5131 -12.3680 -12.3680 -12.3680 -12.3680 -10.2201 -10.2201 -10.2200 -10.2200 -7.7492 -7.7492 -7.7490 -7.7490 -6.7763 -6.7763 -6.7756 -6.7756 -5.6190 -5.6190 -5.6187 -5.6187 -5.2693 -5.2693 -5.2683 -5.2683 -4.5537 -4.5537 -4.5535 -4.5535 -3.8192 -3.8192 -3.8189 -3.8189 -3.0275 -3.0275 -3.0273 -3.0273 -0.7998 -0.7998 -0.7997 -0.7997 0.2701 0.2701 0.2714 0.2714 6.0077 6.0077 6.0080 6.0080 7.7902 7.7902 7.7905 7.7905 8.6053 8.6054 k = 0.5000-0.0000 0.3381 ( 6454 PWs) bands (ev): -17.2285 -17.2285 -17.2285 -17.2285 -16.5077 -16.5077 -16.5077 -16.5077 -12.3686 -12.3686 -12.3686 -12.3686 -10.2192 -10.2192 -10.2191 -10.2191 -7.7364 -7.7364 -7.7362 -7.7362 -6.7906 -6.7906 -6.7900 -6.7900 -5.6185 -5.6185 -5.6182 -5.6182 -5.2691 -5.2691 -5.2682 -5.2682 -4.5493 -4.5493 -4.5491 -4.5491 -3.8264 -3.8264 -3.8262 -3.8262 -3.0315 -3.0315 -3.0313 -3.0313 -0.8052 -0.8052 -0.8051 -0.8051 0.2740 0.2740 0.2753 0.2753 5.9941 5.9941 5.9943 5.9943 7.8175 7.8175 7.8178 7.8178 8.6077 8.6077 k = 0.5000-0.0000 0.3155 ( 6446 PWs) bands (ev): -17.2330 -17.2330 -17.2330 -17.2330 -16.5024 -16.5024 -16.5024 -16.5024 -12.3692 -12.3692 -12.3692 -12.3692 -10.2183 -10.2183 -10.2183 -10.2183 -7.7231 -7.7231 -7.7229 -7.7229 -6.8054 -6.8054 -6.8048 -6.8048 -5.6181 -5.6181 -5.6178 -5.6178 -5.2688 -5.2688 -5.2679 -5.2679 -4.5449 -4.5449 -4.5447 -4.5447 -3.8338 -3.8338 -3.8335 -3.8335 -3.0352 -3.0352 -3.0350 -3.0350 -0.8105 -0.8105 -0.8104 -0.8104 0.2779 0.2779 0.2791 0.2791 5.9808 5.9808 5.9810 5.9810 7.8446 7.8446 7.8448 7.8448 8.6109 8.6111 k = 0.5000-0.0000 0.2930 ( 6454 PWs) bands (ev): -17.2373 -17.2373 -17.2373 -17.2373 -16.4972 -16.4972 -16.4972 -16.4972 -12.3698 -12.3698 -12.3698 -12.3698 -10.2175 -10.2175 -10.2174 -10.2174 -7.7096 -7.7096 -7.7094 -7.7094 -6.8206 -6.8206 -6.8200 -6.8200 -5.6177 -5.6177 -5.6174 -5.6174 -5.2682 -5.2682 -5.2674 -5.2674 -4.5405 -4.5405 -4.5403 -4.5403 -3.8412 -3.8412 -3.8409 -3.8409 -3.0388 -3.0388 -3.0386 -3.0386 -0.8159 -0.8159 -0.8158 -0.8158 0.2816 0.2816 0.2828 0.2828 5.9680 5.9680 5.9682 5.9682 7.8709 7.8709 7.8711 7.8711 8.6155 8.6157 k = 0.5000-0.0000 0.2705 ( 6456 PWs) bands (ev): -17.2414 -17.2414 -17.2414 -17.2414 -16.4923 -16.4923 -16.4923 -16.4923 -12.3704 -12.3704 -12.3703 -12.3703 -10.2167 -10.2167 -10.2166 -10.2166 -7.6958 -7.6958 -7.6957 -7.6957 -6.8360 -6.8360 -6.8355 -6.8355 -5.6174 -5.6174 -5.6171 -5.6171 -5.2675 -5.2675 -5.2667 -5.2667 -4.5362 -4.5362 -4.5361 -4.5361 -3.8485 -3.8485 -3.8483 -3.8483 -3.0421 -3.0421 -3.0419 -3.0419 -0.8211 -0.8211 -0.8210 -0.8210 0.2853 0.2853 0.2863 0.2863 5.9557 5.9557 5.9559 5.9559 7.8962 7.8962 7.8964 7.8964 8.6216 8.6218 k = 0.5000-0.0000 0.2479 ( 6462 PWs) bands (ev): -17.2454 -17.2454 -17.2454 -17.2454 -16.4876 -16.4876 -16.4876 -16.4876 -12.3709 -12.3709 -12.3709 -12.3709 -10.2159 -10.2159 -10.2158 -10.2158 -7.6820 -7.6820 -7.6819 -7.6819 -6.8514 -6.8514 -6.8510 -6.8510 -5.6171 -5.6171 -5.6168 -5.6168 -5.2665 -5.2665 -5.2659 -5.2659 -4.5322 -4.5322 -4.5320 -4.5320 -3.8557 -3.8557 -3.8555 -3.8555 -3.0452 -3.0452 -3.0450 -3.0450 -0.8261 -0.8261 -0.8260 -0.8260 0.2887 0.2887 0.2897 0.2897 5.9441 5.9441 5.9443 5.9443 7.9202 7.9202 7.9203 7.9203 8.6294 8.6296 k = 0.5000-0.0000 0.2254 ( 6452 PWs) bands (ev): -17.2491 -17.2491 -17.2491 -17.2491 -16.4832 -16.4832 -16.4832 -16.4832 -12.3714 -12.3714 -12.3714 -12.3714 -10.2152 -10.2152 -10.2151 -10.2151 -7.6683 -7.6683 -7.6681 -7.6681 -6.8668 -6.8668 -6.8664 -6.8664 -5.6169 -5.6169 -5.6166 -5.6166 -5.2655 -5.2655 -5.2649 -5.2649 -4.5282 -4.5282 -4.5281 -4.5281 -3.8627 -3.8627 -3.8625 -3.8625 -3.0479 -3.0479 -3.0478 -3.0478 -0.8309 -0.8309 -0.8308 -0.8308 0.2920 0.2920 0.2929 0.2929 5.9333 5.9333 5.9334 5.9334 7.9425 7.9425 7.9426 7.9426 8.6392 8.6394 k = 0.5000-0.0000 0.2028 ( 6450 PWs) bands (ev): -17.2525 -17.2525 -17.2525 -17.2525 -16.4792 -16.4792 -16.4792 -16.4792 -12.3719 -12.3719 -12.3719 -12.3719 -10.2145 -10.2145 -10.2144 -10.2144 -7.6548 -7.6548 -7.6547 -7.6547 -6.8818 -6.8818 -6.8815 -6.8815 -5.6167 -5.6167 -5.6165 -5.6165 -5.2643 -5.2643 -5.2638 -5.2638 -4.5245 -4.5245 -4.5244 -4.5244 -3.8693 -3.8693 -3.8692 -3.8692 -3.0504 -3.0504 -3.0503 -3.0503 -0.8354 -0.8354 -0.8353 -0.8353 0.2951 0.2951 0.2959 0.2959 5.9233 5.9233 5.9234 5.9234 7.9628 7.9628 7.9629 7.9629 8.6514 8.6514 k = 0.5000-0.0000 0.1803 ( 6458 PWs) bands (ev): -17.2556 -17.2556 -17.2556 -17.2556 -16.4754 -16.4754 -16.4754 -16.4754 -12.3724 -12.3724 -12.3724 -12.3724 -10.2138 -10.2138 -10.2138 -10.2138 -7.6418 -7.6418 -7.6417 -7.6417 -6.8963 -6.8963 -6.8960 -6.8960 -5.6166 -5.6166 -5.6164 -5.6164 -5.2632 -5.2632 -5.2627 -5.2627 -4.5211 -4.5211 -4.5210 -4.5210 -3.8756 -3.8756 -3.8754 -3.8754 -3.0527 -3.0527 -3.0525 -3.0525 -0.8396 -0.8396 -0.8395 -0.8395 0.2979 0.2979 0.2986 0.2986 5.9141 5.9141 5.9142 5.9142 7.9810 7.9810 7.9810 7.9810 8.6656 8.6658 k = 0.5000-0.0000 0.1578 ( 6460 PWs) bands (ev): -17.2584 -17.2584 -17.2584 -17.2584 -16.4721 -16.4721 -16.4721 -16.4721 -12.3728 -12.3728 -12.3728 -12.3728 -10.2133 -10.2133 -10.2132 -10.2132 -7.6295 -7.6295 -7.6294 -7.6294 -6.9101 -6.9101 -6.9098 -6.9098 -5.6165 -5.6165 -5.6163 -5.6163 -5.2620 -5.2620 -5.2615 -5.2615 -4.5179 -4.5179 -4.5178 -4.5178 -3.8814 -3.8814 -3.8812 -3.8812 -3.0546 -3.0546 -3.0545 -3.0545 -0.8434 -0.8434 -0.8433 -0.8433 0.3004 0.3004 0.3011 0.3011 5.9059 5.9059 5.9060 5.9060 7.9969 7.9969 7.9969 7.9969 8.6822 8.6823 k = 0.5000-0.0000 0.1352 ( 6462 PWs) bands (ev): -17.2609 -17.2609 -17.2609 -17.2609 -16.4691 -16.4691 -16.4691 -16.4691 -12.3732 -12.3732 -12.3732 -12.3732 -10.2128 -10.2128 -10.2128 -10.2128 -7.6181 -7.6181 -7.6180 -7.6180 -6.9227 -6.9227 -6.9225 -6.9225 -5.6165 -5.6165 -5.6163 -5.6163 -5.2608 -5.2608 -5.2604 -5.2604 -4.5151 -4.5151 -4.5150 -4.5150 -3.8865 -3.8865 -3.8864 -3.8864 -3.0563 -3.0563 -3.0562 -3.0562 -0.8468 -0.8468 -0.8467 -0.8467 0.3027 0.3027 0.3032 0.3032 5.8988 5.8988 5.8988 5.8988 8.0104 8.0104 8.0104 8.0104 8.7006 8.7007 k = 0.5000-0.0000 0.1127 ( 6460 PWs) bands (ev): -17.2630 -17.2630 -17.2630 -17.2630 -16.4666 -16.4666 -16.4666 -16.4666 -12.3735 -12.3735 -12.3735 -12.3735 -10.2123 -10.2123 -10.2123 -10.2123 -7.6079 -7.6079 -7.6078 -7.6078 -6.9341 -6.9341 -6.9339 -6.9339 -5.6165 -5.6165 -5.6164 -5.6164 -5.2597 -5.2597 -5.2594 -5.2594 -4.5127 -4.5127 -4.5126 -4.5126 -3.8911 -3.8911 -3.8910 -3.8910 -3.0577 -3.0577 -3.0576 -3.0576 -0.8497 -0.8497 -0.8497 -0.8497 0.3046 0.3046 0.3050 0.3050 5.8926 5.8926 5.8927 5.8927 8.0216 8.0216 8.0216 8.0216 8.7205 8.7205 k = 0.5000-0.0000 0.0902 ( 6464 PWs) bands (ev): -17.2648 -17.2648 -17.2647 -17.2647 -16.4645 -16.4645 -16.4645 -16.4645 -12.3738 -12.3738 -12.3738 -12.3738 -10.2120 -10.2120 -10.2120 -10.2120 -7.5991 -7.5991 -7.5990 -7.5990 -6.9439 -6.9439 -6.9437 -6.9437 -5.6165 -5.6165 -5.6164 -5.6164 -5.2587 -5.2587 -5.2585 -5.2585 -4.5107 -4.5107 -4.5106 -4.5106 -3.8949 -3.8949 -3.8948 -3.8948 -3.0588 -3.0588 -3.0588 -3.0588 -0.8522 -0.8522 -0.8521 -0.8521 0.3062 0.3062 0.3066 0.3066 5.8875 5.8875 5.8876 5.8876 8.0305 8.0305 8.0305 8.0305 8.7408 8.7409 k = 0.5000-0.0000 0.0676 ( 6470 PWs) bands (ev): -17.2661 -17.2661 -17.2661 -17.2661 -16.4628 -16.4628 -16.4628 -16.4628 -12.3740 -12.3740 -12.3740 -12.3740 -10.2117 -10.2117 -10.2117 -10.2117 -7.5919 -7.5919 -7.5919 -7.5919 -6.9518 -6.9518 -6.9517 -6.9517 -5.6165 -5.6165 -5.6164 -5.6164 -5.2580 -5.2580 -5.2578 -5.2578 -4.5091 -4.5091 -4.5090 -4.5090 -3.8979 -3.8979 -3.8978 -3.8978 -3.0597 -3.0597 -3.0597 -3.0597 -0.8541 -0.8541 -0.8541 -0.8541 0.3075 0.3075 0.3077 0.3077 5.8836 5.8836 5.8836 5.8836 8.0373 8.0373 8.0373 8.0373 8.7603 8.7603 k = 0.5000-0.0000 0.0451 ( 6472 PWs) bands (ev): -17.2671 -17.2671 -17.2671 -17.2671 -16.4616 -16.4616 -16.4616 -16.4616 -12.3741 -12.3741 -12.3741 -12.3741 -10.2115 -10.2115 -10.2115 -10.2115 -7.5866 -7.5866 -7.5866 -7.5866 -6.9576 -6.9576 -6.9576 -6.9576 -5.6165 -5.6165 -5.6165 -5.6165 -5.2574 -5.2574 -5.2572 -5.2572 -4.5079 -4.5079 -4.5079 -4.5079 -3.9001 -3.9001 -3.9001 -3.9001 -3.0603 -3.0603 -3.0603 -3.0603 -0.8555 -0.8555 -0.8555 -0.8555 0.3084 0.3084 0.3086 0.3086 5.8807 5.8807 5.8807 5.8807 8.0420 8.0420 8.0420 8.0420 8.7771 8.7771 k = 0.5000-0.0000 0.0225 ( 6472 PWs) bands (ev): -17.2677 -17.2677 -17.2677 -17.2677 -16.4609 -16.4609 -16.4609 -16.4609 -12.3742 -12.3742 -12.3742 -12.3742 -10.2114 -10.2114 -10.2114 -10.2114 -7.5834 -7.5834 -7.5833 -7.5833 -6.9612 -6.9612 -6.9612 -6.9612 -5.6165 -5.6165 -5.6165 -5.6165 -5.2570 -5.2570 -5.2569 -5.2569 -4.5072 -4.5072 -4.5072 -4.5072 -3.9014 -3.9014 -3.9014 -3.9014 -3.0607 -3.0607 -3.0607 -3.0607 -0.8564 -0.8564 -0.8564 -0.8564 0.3090 0.3090 0.3091 0.3091 5.8790 5.8790 5.8790 5.8790 8.0448 8.0448 8.0448 8.0448 8.7886 8.7886 k = 0.5000-0.0000-0.0000 ( 6470 PWs) bands (ev): -17.2679 -17.2679 -17.2679 -17.2679 -16.4607 -16.4607 -16.4607 -16.4607 -12.3742 -12.3742 -12.3742 -12.3742 -10.2114 -10.2114 -10.2114 -10.2114 -7.5823 -7.5823 -7.5823 -7.5823 -6.9624 -6.9624 -6.9624 -6.9624 -5.6165 -5.6165 -5.6165 -5.6165 -5.2568 -5.2568 -5.2568 -5.2568 -4.5070 -4.5070 -4.5070 -4.5070 -3.9019 -3.9019 -3.9019 -3.9019 -3.0608 -3.0608 -3.0608 -3.0608 -0.8566 -0.8566 -0.8566 -0.8566 0.3092 0.3092 0.3092 0.3092 5.8784 5.8784 5.8784 5.8784 8.0457 8.0457 8.0457 8.0457 8.7928 8.7928 k = 0.0000 0.0000 0.7212 ( 6422 PWs) bands (ev): -17.1755 -17.1755 -17.1755 -17.1755 -16.5690 -16.5690 -16.5690 -16.5690 -12.3623 -12.3623 -12.3623 -12.3623 -10.2213 -10.2213 -10.2213 -10.2213 -7.9098 -7.9098 -7.9098 -7.9098 -6.5697 -6.5697 -6.5697 -6.5697 -5.6687 -5.6687 -5.6687 -5.6687 -5.2867 -5.2867 -5.2867 -5.2867 -4.5979 -4.5979 -4.5979 -4.5979 -3.7316 -3.7316 -3.7316 -3.7316 -2.9644 -2.9644 -2.9644 -2.9644 -0.7744 -0.7744 -0.7744 -0.7744 0.2732 0.2732 0.2732 0.2732 5.9683 5.9683 5.9683 5.9683 7.7714 7.7714 7.7714 7.7714 8.3662 8.3662 k = 0.0227-0.0000 0.7212 ( 6430 PWs) bands (ev): -17.1755 -17.1755 -17.1755 -17.1755 -16.5691 -16.5691 -16.5691 -16.5691 -12.3623 -12.3623 -12.3623 -12.3623 -10.2213 -10.2213 -10.2213 -10.2213 -7.9096 -7.9096 -7.9095 -7.9095 -6.5702 -6.5702 -6.5701 -6.5701 -5.6685 -5.6685 -5.6684 -5.6684 -5.2867 -5.2867 -5.2866 -5.2866 -4.5979 -4.5979 -4.5979 -4.5979 -3.7317 -3.7317 -3.7317 -3.7317 -2.9645 -2.9645 -2.9645 -2.9645 -0.7743 -0.7743 -0.7743 -0.7743 0.2729 0.2729 0.2730 0.2730 5.9691 5.9691 5.9692 5.9692 7.7704 7.7704 7.7706 7.7706 8.3663 8.3663 k = 0.0455-0.0000 0.7212 ( 6438 PWs) bands (ev): -17.1754 -17.1754 -17.1754 -17.1754 -16.5691 -16.5691 -16.5691 -16.5691 -12.3623 -12.3623 -12.3623 -12.3623 -10.2215 -10.2215 -10.2214 -10.2214 -7.9088 -7.9088 -7.9088 -7.9088 -6.5716 -6.5716 -6.5714 -6.5714 -5.6678 -5.6678 -5.6677 -5.6677 -5.2863 -5.2863 -5.2861 -5.2861 -4.5980 -4.5980 -4.5979 -4.5979 -3.7320 -3.7320 -3.7320 -3.7320 -2.9648 -2.9648 -2.9647 -2.9647 -0.7739 -0.7739 -0.7739 -0.7739 0.2722 0.2722 0.2725 0.2725 5.9717 5.9717 5.9718 5.9718 7.7676 7.7676 7.7679 7.7679 8.3665 8.3665 k = 0.0682-0.0000 0.7212 ( 6446 PWs) bands (ev): -17.1754 -17.1754 -17.1753 -17.1753 -16.5692 -16.5692 -16.5692 -16.5692 -12.3622 -12.3622 -12.3622 -12.3622 -10.2217 -10.2217 -10.2216 -10.2216 -7.9076 -7.9076 -7.9075 -7.9075 -6.5739 -6.5739 -6.5736 -6.5736 -5.6666 -5.6666 -5.6665 -5.6665 -5.2857 -5.2857 -5.2854 -5.2854 -4.5980 -4.5980 -4.5980 -4.5980 -3.7326 -3.7326 -3.7325 -3.7325 -2.9651 -2.9651 -2.9651 -2.9651 -0.7733 -0.7733 -0.7733 -0.7733 0.2710 0.2710 0.2715 0.2715 5.9759 5.9759 5.9760 5.9760 7.7629 7.7629 7.7633 7.7633 8.3672 8.3672 k = 0.0909-0.0000 0.7212 ( 6454 PWs) bands (ev): -17.1753 -17.1753 -17.1753 -17.1753 -16.5694 -16.5694 -16.5694 -16.5694 -12.3622 -12.3622 -12.3622 -12.3622 -10.2220 -10.2220 -10.2219 -10.2219 -7.9059 -7.9059 -7.9058 -7.9058 -6.5770 -6.5770 -6.5767 -6.5767 -5.6650 -5.6650 -5.6648 -5.6648 -5.2849 -5.2849 -5.2844 -5.2844 -4.5981 -4.5981 -4.5980 -4.5980 -3.7333 -3.7333 -3.7333 -3.7333 -2.9656 -2.9656 -2.9655 -2.9655 -0.7724 -0.7724 -0.7724 -0.7724 0.2695 0.2695 0.2701 0.2701 5.9817 5.9817 5.9819 5.9819 7.7564 7.7564 7.7568 7.7568 8.3685 8.3685 k = 0.1136-0.0000 0.7212 ( 6462 PWs) bands (ev): -17.1751 -17.1751 -17.1751 -17.1751 -16.5695 -16.5695 -16.5695 -16.5695 -12.3622 -12.3622 -12.3622 -12.3622 -10.2223 -10.2223 -10.2223 -10.2223 -7.9037 -7.9037 -7.9036 -7.9036 -6.5809 -6.5809 -6.5805 -6.5805 -5.6630 -5.6630 -5.6628 -5.6628 -5.2838 -5.2838 -5.2832 -5.2832 -4.5981 -4.5981 -4.5980 -4.5980 -3.7343 -3.7343 -3.7342 -3.7342 -2.9662 -2.9662 -2.9661 -2.9661 -0.7713 -0.7713 -0.7713 -0.7713 0.2676 0.2676 0.2683 0.2683 5.9891 5.9891 5.9893 5.9893 7.7478 7.7478 7.7484 7.7484 8.3708 8.3708 k = 0.1364-0.0000 0.7212 ( 6460 PWs) bands (ev): -17.1750 -17.1750 -17.1750 -17.1750 -16.5697 -16.5697 -16.5697 -16.5697 -12.3622 -12.3622 -12.3622 -12.3622 -10.2228 -10.2228 -10.2227 -10.2227 -7.9012 -7.9012 -7.9010 -7.9010 -6.5855 -6.5855 -6.5850 -6.5850 -5.6606 -5.6606 -5.6604 -5.6604 -5.2825 -5.2825 -5.2818 -5.2818 -4.5981 -4.5981 -4.5980 -4.5980 -3.7354 -3.7354 -3.7353 -3.7353 -2.9669 -2.9669 -2.9668 -2.9668 -0.7699 -0.7699 -0.7699 -0.7699 0.2654 0.2654 0.2662 0.2662 5.9979 5.9979 5.9981 5.9981 7.7373 7.7373 7.7380 7.7380 8.3744 8.3746 k = 0.1591-0.0000 0.7212 ( 6464 PWs) bands (ev): -17.1748 -17.1748 -17.1748 -17.1748 -16.5700 -16.5700 -16.5700 -16.5700 -12.3622 -12.3622 -12.3622 -12.3622 -10.2232 -10.2232 -10.2232 -10.2232 -7.8982 -7.8982 -7.8980 -7.8980 -6.5906 -6.5906 -6.5900 -6.5900 -5.6579 -5.6579 -5.6577 -5.6577 -5.2810 -5.2810 -5.2802 -5.2802 -4.5982 -4.5982 -4.5980 -4.5980 -3.7367 -3.7367 -3.7366 -3.7366 -2.9677 -2.9677 -2.9676 -2.9676 -0.7684 -0.7684 -0.7684 -0.7684 0.2629 0.2629 0.2638 0.2638 6.0079 6.0079 6.0083 6.0083 7.7249 7.7249 7.7256 7.7256 8.3798 8.3799 k = 0.1818-0.0000 0.7212 ( 6454 PWs) bands (ev): -17.1746 -17.1746 -17.1746 -17.1746 -16.5702 -16.5702 -16.5702 -16.5702 -12.3621 -12.3621 -12.3621 -12.3621 -10.2238 -10.2238 -10.2237 -10.2237 -7.8950 -7.8950 -7.8948 -7.8948 -6.5962 -6.5962 -6.5956 -6.5956 -5.6550 -5.6550 -5.6547 -5.6547 -5.2794 -5.2794 -5.2785 -5.2785 -4.5982 -4.5982 -4.5980 -4.5980 -3.7381 -3.7381 -3.7380 -3.7380 -2.9685 -2.9685 -2.9684 -2.9684 -0.7667 -0.7667 -0.7667 -0.7667 0.2601 0.2601 0.2612 0.2612 6.0192 6.0192 6.0195 6.0195 7.7107 7.7107 7.7115 7.7115 8.3871 8.3873 k = 0.2045-0.0000 0.7212 ( 6454 PWs) bands (ev): -17.1744 -17.1744 -17.1744 -17.1744 -16.5704 -16.5704 -16.5704 -16.5704 -12.3621 -12.3621 -12.3621 -12.3621 -10.2243 -10.2243 -10.2242 -10.2242 -7.8915 -7.8915 -7.8913 -7.8913 -6.6022 -6.6022 -6.6015 -6.6015 -5.6520 -5.6520 -5.6517 -5.6517 -5.2776 -5.2776 -5.2766 -5.2766 -4.5982 -4.5982 -4.5980 -4.5980 -3.7397 -3.7397 -3.7395 -3.7395 -2.9695 -2.9695 -2.9693 -2.9693 -0.7649 -0.7649 -0.7649 -0.7649 0.2572 0.2572 0.2584 0.2584 6.0314 6.0314 6.0318 6.0318 7.6949 7.6949 7.6958 7.6958 8.3967 8.3969 k = 0.2273-0.0000 0.7212 ( 6460 PWs) bands (ev): -17.1742 -17.1742 -17.1742 -17.1742 -16.5707 -16.5707 -16.5707 -16.5707 -12.3621 -12.3621 -12.3621 -12.3621 -10.2249 -10.2249 -10.2248 -10.2248 -7.8879 -7.8879 -7.8877 -7.8877 -6.6085 -6.6085 -6.6077 -6.6077 -5.6488 -5.6488 -5.6485 -5.6485 -5.2758 -5.2758 -5.2747 -5.2747 -4.5982 -4.5982 -4.5980 -4.5980 -3.7413 -3.7413 -3.7411 -3.7411 -2.9704 -2.9704 -2.9702 -2.9702 -0.7630 -0.7630 -0.7630 -0.7630 0.2541 0.2541 0.2554 0.2554 6.0443 6.0443 6.0448 6.0448 7.6778 7.6778 7.6787 7.6787 8.4086 8.4088 k = 0.2500-0.0000 0.7212 ( 6462 PWs) bands (ev): -17.1740 -17.1740 -17.1740 -17.1740 -16.5710 -16.5710 -16.5710 -16.5710 -12.3621 -12.3621 -12.3620 -12.3620 -10.2255 -10.2255 -10.2254 -10.2254 -7.8842 -7.8842 -7.8839 -7.8839 -6.6148 -6.6148 -6.6140 -6.6140 -5.6457 -5.6457 -5.6453 -5.6453 -5.2739 -5.2739 -5.2727 -5.2727 -4.5982 -4.5982 -4.5980 -4.5980 -3.7430 -3.7430 -3.7428 -3.7428 -2.9714 -2.9714 -2.9712 -2.9712 -0.7611 -0.7611 -0.7610 -0.7610 0.2510 0.2510 0.2524 0.2524 6.0578 6.0578 6.0583 6.0583 7.6596 7.6596 7.6606 7.6606 8.4229 8.4229 k = 0.2727-0.0000 0.7212 ( 6464 PWs) bands (ev): -17.1738 -17.1738 -17.1737 -17.1737 -16.5713 -16.5713 -16.5713 -16.5713 -12.3620 -12.3620 -12.3620 -12.3620 -10.2261 -10.2261 -10.2260 -10.2260 -7.8804 -7.8804 -7.8802 -7.8802 -6.6212 -6.6212 -6.6203 -6.6203 -5.6426 -5.6426 -5.6422 -5.6422 -5.2719 -5.2719 -5.2707 -5.2707 -4.5981 -4.5981 -4.5979 -4.5979 -3.7447 -3.7447 -3.7445 -3.7445 -2.9723 -2.9723 -2.9721 -2.9721 -0.7591 -0.7591 -0.7591 -0.7591 0.2478 0.2478 0.2493 0.2493 6.0715 6.0715 6.0721 6.0721 7.6409 7.6409 7.6419 7.6419 8.4394 8.4396 k = 0.2955-0.0000 0.7212 ( 6472 PWs) bands (ev): -17.1735 -17.1735 -17.1735 -17.1735 -16.5715 -16.5715 -16.5715 -16.5715 -12.3620 -12.3620 -12.3620 -12.3620 -10.2267 -10.2267 -10.2266 -10.2266 -7.8767 -7.8767 -7.8764 -7.8764 -6.6274 -6.6274 -6.6264 -6.6264 -5.6396 -5.6396 -5.6392 -5.6392 -5.2701 -5.2701 -5.2687 -5.2687 -4.5981 -4.5981 -4.5979 -4.5979 -3.7463 -3.7463 -3.7462 -3.7462 -2.9733 -2.9733 -2.9730 -2.9730 -0.7572 -0.7572 -0.7571 -0.7571 0.2447 0.2447 0.2463 0.2463 6.0853 6.0853 6.0859 6.0859 7.6220 7.6220 7.6231 7.6231 8.4582 8.4585 k = 0.3182-0.0000 0.7212 ( 6478 PWs) bands (ev): -17.1733 -17.1733 -17.1733 -17.1733 -16.5718 -16.5718 -16.5718 -16.5718 -12.3620 -12.3620 -12.3620 -12.3620 -10.2272 -10.2272 -10.2271 -10.2271 -7.8732 -7.8732 -7.8728 -7.8728 -6.6334 -6.6334 -6.6324 -6.6324 -5.6367 -5.6367 -5.6363 -5.6363 -5.2682 -5.2682 -5.2669 -5.2669 -4.5980 -4.5980 -4.5978 -4.5978 -3.7480 -3.7480 -3.7478 -3.7478 -2.9742 -2.9742 -2.9739 -2.9739 -0.7553 -0.7553 -0.7553 -0.7553 0.2417 0.2417 0.2434 0.2434 6.0988 6.0988 6.0994 6.0994 7.6034 7.6034 7.6045 7.6045 8.4791 8.4792 k = 0.3409-0.0000 0.7212 ( 6478 PWs) bands (ev): -17.1731 -17.1731 -17.1731 -17.1731 -16.5720 -16.5720 -16.5720 -16.5720 -12.3620 -12.3620 -12.3619 -12.3619 -10.2277 -10.2277 -10.2276 -10.2276 -7.8698 -7.8698 -7.8695 -7.8695 -6.6389 -6.6389 -6.6379 -6.6379 -5.6341 -5.6341 -5.6337 -5.6337 -5.2665 -5.2665 -5.2651 -5.2651 -4.5980 -4.5980 -4.5977 -4.5977 -3.7495 -3.7495 -3.7493 -3.7493 -2.9750 -2.9750 -2.9747 -2.9747 -0.7536 -0.7536 -0.7535 -0.7535 0.2389 0.2389 0.2407 0.2407 6.1117 6.1117 6.1123 6.1123 7.5856 7.5856 7.5867 7.5867 8.5015 8.5018 k = 0.3636-0.0000 0.7212 ( 6476 PWs) bands (ev): -17.1730 -17.1730 -17.1730 -17.1730 -16.5723 -16.5723 -16.5723 -16.5723 -12.3619 -12.3619 -12.3619 -12.3619 -10.2282 -10.2282 -10.2281 -10.2281 -7.8667 -7.8667 -7.8663 -7.8663 -6.6440 -6.6440 -6.6429 -6.6429 -5.6317 -5.6317 -5.6313 -5.6313 -5.2649 -5.2649 -5.2635 -5.2635 -4.5979 -4.5979 -4.5976 -4.5976 -3.7509 -3.7509 -3.7507 -3.7507 -2.9757 -2.9757 -2.9755 -2.9755 -0.7520 -0.7520 -0.7519 -0.7519 0.2363 0.2363 0.2382 0.2382 6.1237 6.1237 6.1244 6.1244 7.5690 7.5690 7.5701 7.5701 8.5254 8.5258 k = 0.3864-0.0000 0.7212 ( 6468 PWs) bands (ev): -17.1728 -17.1728 -17.1728 -17.1728 -16.5725 -16.5725 -16.5725 -16.5725 -12.3619 -12.3619 -12.3619 -12.3619 -10.2286 -10.2286 -10.2285 -10.2285 -7.8639 -7.8639 -7.8636 -7.8636 -6.6485 -6.6485 -6.6474 -6.6474 -5.6296 -5.6296 -5.6292 -5.6292 -5.2635 -5.2635 -5.2620 -5.2620 -4.5978 -4.5978 -4.5975 -4.5975 -3.7522 -3.7522 -3.7520 -3.7520 -2.9764 -2.9764 -2.9761 -2.9761 -0.7505 -0.7505 -0.7505 -0.7505 0.2341 0.2341 0.2359 0.2359 6.1345 6.1345 6.1352 6.1352 7.5541 7.5541 7.5552 7.5552 8.5501 8.5505 k = 0.4091-0.0000 0.7212 ( 6472 PWs) bands (ev): -17.1727 -17.1727 -17.1727 -17.1727 -16.5726 -16.5726 -16.5726 -16.5726 -12.3619 -12.3619 -12.3619 -12.3619 -10.2290 -10.2290 -10.2288 -10.2288 -7.8616 -7.8616 -7.8612 -7.8612 -6.6523 -6.6523 -6.6512 -6.6512 -5.6278 -5.6278 -5.6274 -5.6274 -5.2624 -5.2624 -5.2608 -5.2608 -4.5978 -4.5978 -4.5975 -4.5975 -3.7533 -3.7533 -3.7530 -3.7530 -2.9769 -2.9769 -2.9766 -2.9766 -0.7493 -0.7493 -0.7492 -0.7492 0.2321 0.2321 0.2341 0.2341 6.1438 6.1438 6.1445 6.1445 7.5412 7.5412 7.5424 7.5424 8.5747 8.5750 k = 0.4318-0.0000 0.7212 ( 6468 PWs) bands (ev): -17.1726 -17.1726 -17.1726 -17.1726 -16.5728 -16.5728 -16.5728 -16.5728 -12.3619 -12.3619 -12.3618 -12.3618 -10.2293 -10.2293 -10.2291 -10.2291 -7.8597 -7.8597 -7.8593 -7.8593 -6.6553 -6.6553 -6.6542 -6.6542 -5.6264 -5.6264 -5.6260 -5.6260 -5.2614 -5.2614 -5.2598 -5.2598 -4.5977 -4.5977 -4.5974 -4.5974 -3.7541 -3.7541 -3.7539 -3.7539 -2.9774 -2.9774 -2.9771 -2.9771 -0.7483 -0.7483 -0.7483 -0.7483 0.2306 0.2306 0.2326 0.2326 6.1514 6.1514 6.1521 6.1521 7.5308 7.5308 7.5320 7.5320 8.5980 8.5982 k = 0.4545-0.0000 0.7212 ( 6474 PWs) bands (ev): -17.1725 -17.1725 -17.1725 -17.1725 -16.5729 -16.5729 -16.5729 -16.5729 -12.3619 -12.3619 -12.3618 -12.3618 -10.2295 -10.2295 -10.2293 -10.2293 -7.8583 -7.8583 -7.8579 -7.8579 -6.6575 -6.6575 -6.6564 -6.6564 -5.6254 -5.6254 -5.6250 -5.6250 -5.2607 -5.2607 -5.2591 -5.2591 -4.5977 -4.5977 -4.5973 -4.5973 -3.7548 -3.7548 -3.7546 -3.7546 -2.9777 -2.9777 -2.9774 -2.9774 -0.7476 -0.7476 -0.7475 -0.7475 0.2295 0.2295 0.2314 0.2314 6.1570 6.1570 6.1577 6.1577 7.5232 7.5232 7.5243 7.5243 8.6180 8.6182 k = 0.4773-0.0000 0.7212 ( 6478 PWs) bands (ev): -17.1724 -17.1724 -17.1724 -17.1724 -16.5729 -16.5729 -16.5729 -16.5729 -12.3619 -12.3619 -12.3618 -12.3618 -10.2296 -10.2296 -10.2294 -10.2294 -7.8575 -7.8575 -7.8571 -7.8571 -6.6589 -6.6589 -6.6577 -6.6577 -5.6248 -5.6248 -5.6244 -5.6244 -5.2603 -5.2603 -5.2586 -5.2586 -4.5976 -4.5976 -4.5973 -4.5973 -3.7552 -3.7552 -3.7549 -3.7549 -2.9779 -2.9779 -2.9776 -2.9776 -0.7472 -0.7472 -0.7471 -0.7471 0.2288 0.2288 0.2308 0.2308 6.1604 6.1604 6.1611 6.1611 7.5185 7.5185 7.5197 7.5197 8.6319 8.6324 k = 0.5000-0.0000 0.7212 ( 6480 PWs) bands (ev): -17.1724 -17.1724 -17.1724 -17.1724 -16.5729 -16.5729 -16.5729 -16.5729 -12.3619 -12.3619 -12.3618 -12.3618 -10.2296 -10.2296 -10.2295 -10.2295 -7.8572 -7.8572 -7.8568 -7.8568 -6.6593 -6.6593 -6.6582 -6.6582 -5.6246 -5.6246 -5.6242 -5.6242 -5.2602 -5.2602 -5.2585 -5.2585 -4.5976 -4.5976 -4.5973 -4.5973 -3.7553 -3.7553 -3.7551 -3.7551 -2.9780 -2.9780 -2.9777 -2.9777 -0.7470 -0.7470 -0.7470 -0.7470 0.2285 0.2285 0.2305 0.2305 6.1615 6.1615 6.1623 6.1623 7.5169 7.5169 7.5181 7.5181 8.6370 8.6375 Writing output data file H4CN.save init_run : 0.91s CPU 0.64s WALL ( 1 calls) electrons : 337.32s CPU 240.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.22s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 337.30s CPU 240.47s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.22s WALL ( 261 calls) cegterg : 286.44s CPU 211.88s WALL ( 456 calls) Called by sum_band: Called by *egterg: h_psi : 218.62s CPU 138.16s WALL ( 6661 calls) s_psi : 7.56s CPU 5.15s WALL ( 6661 calls) g_psi : 0.39s CPU 0.34s WALL ( 5944 calls) cdiaghg : 72.55s CPU 65.14s WALL ( 6205 calls) cegterg:over : 12.25s CPU 10.11s WALL ( 5944 calls) cegterg:upda : 10.96s CPU 9.39s WALL ( 5944 calls) cegterg:last : 3.96s CPU 3.84s WALL ( 978 calls) cdiaghg:chol : 4.03s CPU 3.74s WALL ( 6205 calls) cdiaghg:inve : 2.73s CPU 2.58s WALL ( 6205 calls) cdiaghg:para : 4.07s CPU 4.02s WALL ( 12410 calls) Called by h_psi: h_psi:vloc : 199.49s CPU 124.36s WALL ( 6661 calls) h_psi:vnl : 18.57s CPU 13.37s WALL ( 6661 calls) add_vuspsi : 8.60s CPU 5.89s WALL ( 6661 calls) General routines calbec : 9.93s CPU 7.46s WALL ( 6661 calls) fft : 0.07s CPU 0.04s WALL ( 19 calls) ffts : 0.03s CPU 0.02s WALL ( 4 calls) fftw : 188.12s CPU 115.90s WALL ( 792564 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.34s CPU 0.87s WALL ( 522 calls) Parallel routines fft_scatter : 70.60s CPU 51.07s WALL ( 792587 calls) PWSCF : 5m57.59s CPU 5m 2.19s WALL This run was terminated on: 0:34:40 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=