Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0:21 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: ./H3N.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 66 38 11 2468 1064 167 Max 67 39 13 2473 1076 169 Sum 2409 1369 405 88951 38497 6043 bravais-lattice index = 14 lattice parameter (alat) = 9.7094 a.u. unit-cell volume = 915.3323 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.709412 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) 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 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) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 240 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0161290 -0.0000000), wk = 0.0041667 k( 3) = ( 0.0000000 0.0322581 -0.0000000), wk = 0.0041667 k( 4) = ( 0.0000000 0.0483871 -0.0000000), wk = 0.0041667 k( 5) = ( 0.0000000 0.0645161 -0.0000000), wk = 0.0041667 k( 6) = ( 0.0000000 0.0806452 -0.0000000), wk = 0.0041667 k( 7) = ( 0.0000000 0.0967742 -0.0000000), wk = 0.0041667 k( 8) = ( 0.0000000 0.1129032 -0.0000000), wk = 0.0041667 k( 9) = ( 0.0000000 0.1290323 -0.0000000), wk = 0.0041667 k( 10) = ( 0.0000000 0.1451613 -0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 0.1612903 -0.0000000), wk = 0.0041667 k( 12) = ( 0.0000000 0.1774194 -0.0000000), wk = 0.0041667 k( 13) = ( 0.0000000 0.1935484 -0.0000000), wk = 0.0041667 k( 14) = ( 0.0000000 0.2096774 -0.0000000), wk = 0.0041667 k( 15) = ( 0.0000000 0.2258064 -0.0000000), wk = 0.0041667 k( 16) = ( 0.0000000 0.2419355 -0.0000000), wk = 0.0041667 k( 17) = ( 0.0000000 0.2580645 -0.0000000), wk = 0.0041667 k( 18) = ( 0.0000000 0.2741936 -0.0000000), wk = 0.0041667 k( 19) = ( 0.0000000 0.2903226 -0.0000000), wk = 0.0041667 k( 20) = ( 0.0000000 0.3064516 -0.0000000), wk = 0.0041667 k( 21) = ( 0.0000000 0.3225807 -0.0000000), wk = 0.0041667 k( 22) = ( 0.0000000 0.3387097 -0.0000000), wk = 0.0041667 k( 23) = ( 0.0000000 0.3548387 -0.0000000), wk = 0.0041667 k( 24) = ( 0.0000000 0.3709677 -0.0000000), wk = 0.0041667 k( 25) = ( 0.0000000 0.3870968 -0.0000000), wk = 0.0041667 k( 26) = ( 0.0000000 0.4032258 -0.0000000), wk = 0.0041667 k( 27) = ( 0.0000000 0.4193548 -0.0000000), wk = 0.0041667 k( 28) = ( 0.0000000 0.4354839 -0.0000000), wk = 0.0041667 k( 29) = ( 0.0000000 0.4516129 -0.0000000), wk = 0.0041667 k( 30) = ( 0.0000000 0.4677419 -0.0000000), wk = 0.0041667 k( 31) = ( 0.0000000 0.4838710 -0.0000000), wk = 0.0041667 k( 32) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0041667 k( 33) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0041667 k( 34) = ( 0.0161290 0.5000000 -0.0000000), wk = 0.0041667 k( 35) = ( 0.0322581 0.5000000 -0.0000000), wk = 0.0041667 k( 36) = ( 0.0483871 0.5000000 -0.0000000), wk = 0.0041667 k( 37) = ( 0.0645161 0.5000000 -0.0000000), wk = 0.0041667 k( 38) = ( 0.0806452 0.5000000 -0.0000000), wk = 0.0041667 k( 39) = ( 0.0967742 0.5000000 -0.0000000), wk = 0.0041667 k( 40) = ( 0.1129032 0.5000000 -0.0000000), wk = 0.0041667 k( 41) = ( 0.1290323 0.5000000 -0.0000000), wk = 0.0041667 k( 42) = ( 0.1451613 0.5000000 -0.0000000), wk = 0.0041667 k( 43) = ( 0.1612903 0.5000000 -0.0000000), wk = 0.0041667 k( 44) = ( 0.1774194 0.5000000 -0.0000000), wk = 0.0041667 k( 45) = ( 0.1935484 0.5000000 -0.0000000), wk = 0.0041667 k( 46) = ( 0.2096774 0.5000000 -0.0000000), wk = 0.0041667 k( 47) = ( 0.2258064 0.5000000 -0.0000000), wk = 0.0041667 k( 48) = ( 0.2419355 0.5000000 -0.0000000), wk = 0.0041667 k( 49) = ( 0.2580645 0.5000000 -0.0000000), wk = 0.0041667 k( 50) = ( 0.2741936 0.5000000 -0.0000000), wk = 0.0041667 k( 51) = ( 0.2903226 0.5000000 -0.0000000), wk = 0.0041667 k( 52) = ( 0.3064516 0.5000000 -0.0000000), wk = 0.0041667 k( 53) = ( 0.3225807 0.5000000 -0.0000000), wk = 0.0041667 k( 54) = ( 0.3387097 0.5000000 -0.0000000), wk = 0.0041667 k( 55) = ( 0.3548387 0.5000000 -0.0000000), wk = 0.0041667 k( 56) = ( 0.3709677 0.5000000 -0.0000000), wk = 0.0041667 k( 57) = ( 0.3870968 0.5000000 -0.0000000), wk = 0.0041667 k( 58) = ( 0.4032258 0.5000000 -0.0000000), wk = 0.0041667 k( 59) = ( 0.4193548 0.5000000 -0.0000000), wk = 0.0041667 k( 60) = ( 0.4354839 0.5000000 -0.0000000), wk = 0.0041667 k( 61) = ( 0.4516129 0.5000000 -0.0000000), wk = 0.0041667 k( 62) = ( 0.4677419 0.5000000 -0.0000000), wk = 0.0041667 k( 63) = ( 0.4838710 0.5000000 -0.0000000), wk = 0.0041667 k( 64) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0041667 k( 65) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0041667 k( 66) = ( 0.4886364 0.4886364 -0.0000000), wk = 0.0041667 k( 67) = ( 0.4772727 0.4772727 -0.0000000), wk = 0.0041667 k( 68) = ( 0.4659091 0.4659091 -0.0000000), wk = 0.0041667 k( 69) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0041667 k( 70) = ( 0.4431818 0.4431818 -0.0000000), wk = 0.0041667 k( 71) = ( 0.4318182 0.4318182 -0.0000000), wk = 0.0041667 k( 72) = ( 0.4204545 0.4204545 -0.0000000), wk = 0.0041667 k( 73) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0041667 k( 74) = ( 0.3977273 0.3977273 -0.0000000), wk = 0.0041667 k( 75) = ( 0.3863636 0.3863636 -0.0000000), wk = 0.0041667 k( 76) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0041667 k( 77) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0041667 k( 78) = ( 0.3522727 0.3522727 -0.0000000), wk = 0.0041667 k( 79) = ( 0.3409091 0.3409091 -0.0000000), wk = 0.0041667 k( 80) = ( 0.3295455 0.3295454 -0.0000000), wk = 0.0041667 k( 81) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0041667 k( 82) = ( 0.3068182 0.3068182 -0.0000000), wk = 0.0041667 k( 83) = ( 0.2954545 0.2954545 -0.0000000), wk = 0.0041667 k( 84) = ( 0.2840909 0.2840909 -0.0000000), wk = 0.0041667 k( 85) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0041667 k( 86) = ( 0.2613636 0.2613636 -0.0000000), wk = 0.0041667 k( 87) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0041667 k( 88) = ( 0.2386364 0.2386364 -0.0000000), wk = 0.0041667 k( 89) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0041667 k( 90) = ( 0.2159091 0.2159091 -0.0000000), wk = 0.0041667 k( 91) = ( 0.2045454 0.2045454 -0.0000000), wk = 0.0041667 k( 92) = ( 0.1931818 0.1931818 -0.0000000), wk = 0.0041667 k( 93) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0041667 k( 94) = ( 0.1704546 0.1704545 -0.0000000), wk = 0.0041667 k( 95) = ( 0.1590909 0.1590909 -0.0000000), wk = 0.0041667 k( 96) = ( 0.1477273 0.1477273 -0.0000000), wk = 0.0041667 k( 97) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0041667 k( 98) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0041667 k( 99) = ( 0.1136364 0.1136364 -0.0000000), wk = 0.0041667 k( 100) = ( 0.1022727 0.1022727 -0.0000000), wk = 0.0041667 k( 101) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0041667 k( 102) = ( 0.0795455 0.0795454 -0.0000000), wk = 0.0041667 k( 103) = ( 0.0681818 0.0681818 -0.0000000), wk = 0.0041667 k( 104) = ( 0.0568182 0.0568182 -0.0000000), wk = 0.0041667 k( 105) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0041667 k( 106) = ( 0.0340909 0.0340909 -0.0000000), wk = 0.0041667 k( 107) = ( 0.0227273 0.0227273 -0.0000000), wk = 0.0041667 k( 108) = ( 0.0113636 0.0113636 -0.0000000), wk = 0.0041667 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 110) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 111) = ( 0.0094340 0.0094340 0.0094340), wk = 0.0041667 k( 112) = ( 0.0188679 0.0188679 0.0188679), wk = 0.0041667 k( 113) = ( 0.0283019 0.0283019 0.0283019), wk = 0.0041667 k( 114) = ( 0.0377359 0.0377358 0.0377358), wk = 0.0041667 k( 115) = ( 0.0471698 0.0471698 0.0471698), wk = 0.0041667 k( 116) = ( 0.0566038 0.0566038 0.0566038), wk = 0.0041667 k( 117) = ( 0.0660377 0.0660377 0.0660377), wk = 0.0041667 k( 118) = ( 0.0754717 0.0754717 0.0754717), wk = 0.0041667 k( 119) = ( 0.0849057 0.0849057 0.0849057), wk = 0.0041667 k( 120) = ( 0.0943396 0.0943396 0.0943396), wk = 0.0041667 k( 121) = ( 0.1037736 0.1037736 0.1037736), wk = 0.0041667 k( 122) = ( 0.1132076 0.1132075 0.1132075), wk = 0.0041667 k( 123) = ( 0.1226415 0.1226415 0.1226415), wk = 0.0041667 k( 124) = ( 0.1320755 0.1320755 0.1320755), wk = 0.0041667 k( 125) = ( 0.1415094 0.1415094 0.1415094), wk = 0.0041667 k( 126) = ( 0.1509434 0.1509434 0.1509434), wk = 0.0041667 k( 127) = ( 0.1603774 0.1603774 0.1603774), wk = 0.0041667 k( 128) = ( 0.1698113 0.1698113 0.1698113), wk = 0.0041667 k( 129) = ( 0.1792453 0.1792453 0.1792453), wk = 0.0041667 k( 130) = ( 0.1886792 0.1886792 0.1886792), wk = 0.0041667 k( 131) = ( 0.1981132 0.1981132 0.1981132), wk = 0.0041667 k( 132) = ( 0.2075472 0.2075472 0.2075472), wk = 0.0041667 k( 133) = ( 0.2169811 0.2169811 0.2169811), wk = 0.0041667 k( 134) = ( 0.2264151 0.2264151 0.2264151), wk = 0.0041667 k( 135) = ( 0.2358491 0.2358491 0.2358491), wk = 0.0041667 k( 136) = ( 0.2452830 0.2452830 0.2452830), wk = 0.0041667 k( 137) = ( 0.2547170 0.2547170 0.2547170), wk = 0.0041667 k( 138) = ( 0.2641509 0.2641509 0.2641509), wk = 0.0041667 k( 139) = ( 0.2735849 0.2735849 0.2735849), wk = 0.0041667 k( 140) = ( 0.2830189 0.2830189 0.2830189), wk = 0.0041667 k( 141) = ( 0.2924528 0.2924528 0.2924528), wk = 0.0041667 k( 142) = ( 0.3018868 0.3018868 0.3018868), wk = 0.0041667 k( 143) = ( 0.3113207 0.3113207 0.3113207), wk = 0.0041667 k( 144) = ( 0.3207547 0.3207547 0.3207547), wk = 0.0041667 k( 145) = ( 0.3301887 0.3301887 0.3301887), wk = 0.0041667 k( 146) = ( 0.3396226 0.3396226 0.3396226), wk = 0.0041667 k( 147) = ( 0.3490566 0.3490566 0.3490566), wk = 0.0041667 k( 148) = ( 0.3584906 0.3584906 0.3584906), wk = 0.0041667 k( 149) = ( 0.3679245 0.3679245 0.3679245), wk = 0.0041667 k( 150) = ( 0.3773585 0.3773585 0.3773585), wk = 0.0041667 k( 151) = ( 0.3867925 0.3867924 0.3867924), wk = 0.0041667 k( 152) = ( 0.3962264 0.3962264 0.3962264), wk = 0.0041667 k( 153) = ( 0.4056604 0.4056604 0.4056604), wk = 0.0041667 k( 154) = ( 0.4150943 0.4150943 0.4150943), wk = 0.0041667 k( 155) = ( 0.4245283 0.4245283 0.4245283), wk = 0.0041667 k( 156) = ( 0.4339623 0.4339623 0.4339623), wk = 0.0041667 k( 157) = ( 0.4433962 0.4433962 0.4433962), wk = 0.0041667 k( 158) = ( 0.4528302 0.4528302 0.4528302), wk = 0.0041667 k( 159) = ( 0.4622641 0.4622641 0.4622641), wk = 0.0041667 k( 160) = ( 0.4716981 0.4716981 0.4716981), wk = 0.0041667 k( 161) = ( 0.4811321 0.4811321 0.4811321), wk = 0.0041667 k( 162) = ( 0.4905660 0.4905660 0.4905660), wk = 0.0041667 k( 163) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041667 k( 164) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041667 k( 165) = ( 0.4886364 0.5000000 0.4886364), wk = 0.0041667 k( 166) = ( 0.4772727 0.5000000 0.4772727), wk = 0.0041667 k( 167) = ( 0.4659091 0.5000000 0.4659091), wk = 0.0041667 k( 168) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0041667 k( 169) = ( 0.4431818 0.5000000 0.4431818), wk = 0.0041667 k( 170) = ( 0.4318182 0.5000000 0.4318182), wk = 0.0041667 k( 171) = ( 0.4204545 0.5000000 0.4204545), wk = 0.0041667 k( 172) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0041667 k( 173) = ( 0.3977273 0.5000000 0.3977273), wk = 0.0041667 k( 174) = ( 0.3863636 0.5000000 0.3863636), wk = 0.0041667 k( 175) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0041667 k( 176) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0041667 k( 177) = ( 0.3522727 0.5000000 0.3522727), wk = 0.0041667 k( 178) = ( 0.3409091 0.5000000 0.3409091), wk = 0.0041667 k( 179) = ( 0.3295455 0.5000000 0.3295454), wk = 0.0041667 k( 180) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0041667 k( 181) = ( 0.3068182 0.5000000 0.3068182), wk = 0.0041667 k( 182) = ( 0.2954545 0.5000000 0.2954545), wk = 0.0041667 k( 183) = ( 0.2840909 0.5000000 0.2840909), wk = 0.0041667 k( 184) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0041667 k( 185) = ( 0.2613636 0.5000000 0.2613636), wk = 0.0041667 k( 186) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0041667 k( 187) = ( 0.2386364 0.5000000 0.2386364), wk = 0.0041667 k( 188) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0041667 k( 189) = ( 0.2159091 0.5000000 0.2159091), wk = 0.0041667 k( 190) = ( 0.2045454 0.5000000 0.2045454), wk = 0.0041667 k( 191) = ( 0.1931818 0.5000000 0.1931818), wk = 0.0041667 k( 192) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0041667 k( 193) = ( 0.1704546 0.5000000 0.1704545), wk = 0.0041667 k( 194) = ( 0.1590909 0.5000000 0.1590909), wk = 0.0041667 k( 195) = ( 0.1477273 0.5000000 0.1477273), wk = 0.0041667 k( 196) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0041667 k( 197) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0041667 k( 198) = ( 0.1136364 0.5000000 0.1136364), wk = 0.0041667 k( 199) = ( 0.1022727 0.5000000 0.1022727), wk = 0.0041667 k( 200) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0041667 k( 201) = ( 0.0795455 0.5000000 0.0795454), wk = 0.0041667 k( 202) = ( 0.0681818 0.5000000 0.0681818), wk = 0.0041667 k( 203) = ( 0.0568182 0.5000000 0.0568182), wk = 0.0041667 k( 204) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0041667 k( 205) = ( 0.0340909 0.5000000 0.0340909), wk = 0.0041667 k( 206) = ( 0.0227273 0.5000000 0.0227273), wk = 0.0041667 k( 207) = ( 0.0113636 0.5000000 0.0113636), wk = 0.0041667 k( 208) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0041667 k( 209) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0041667 k( 210) = ( 0.5000000 0.5000000 0.0161290), wk = 0.0041667 k( 211) = ( 0.5000000 0.5000000 0.0322581), wk = 0.0041667 k( 212) = ( 0.5000000 0.5000000 0.0483871), wk = 0.0041667 k( 213) = ( 0.5000000 0.5000000 0.0645161), wk = 0.0041667 k( 214) = ( 0.5000000 0.5000000 0.0806452), wk = 0.0041667 k( 215) = ( 0.5000000 0.5000000 0.0967742), wk = 0.0041667 k( 216) = ( 0.5000000 0.5000000 0.1129032), wk = 0.0041667 k( 217) = ( 0.5000000 0.5000000 0.1290323), wk = 0.0041667 k( 218) = ( 0.5000000 0.5000000 0.1451613), wk = 0.0041667 k( 219) = ( 0.5000000 0.5000000 0.1612903), wk = 0.0041667 k( 220) = ( 0.5000000 0.5000000 0.1774193), wk = 0.0041667 k( 221) = ( 0.5000000 0.5000000 0.1935484), wk = 0.0041667 k( 222) = ( 0.5000000 0.5000000 0.2096774), wk = 0.0041667 k( 223) = ( 0.5000000 0.5000000 0.2258064), wk = 0.0041667 k( 224) = ( 0.5000000 0.5000000 0.2419355), wk = 0.0041667 k( 225) = ( 0.5000000 0.5000000 0.2580645), wk = 0.0041667 k( 226) = ( 0.5000000 0.5000000 0.2741935), wk = 0.0041667 k( 227) = ( 0.5000000 0.5000000 0.2903226), wk = 0.0041667 k( 228) = ( 0.5000000 0.5000000 0.3064516), wk = 0.0041667 k( 229) = ( 0.5000000 0.5000000 0.3225806), wk = 0.0041667 k( 230) = ( 0.5000000 0.5000000 0.3387097), wk = 0.0041667 k( 231) = ( 0.5000000 0.5000000 0.3548387), wk = 0.0041667 k( 232) = ( 0.5000000 0.5000000 0.3709677), wk = 0.0041667 k( 233) = ( 0.5000000 0.5000000 0.3870968), wk = 0.0041667 k( 234) = ( 0.5000000 0.5000000 0.4032258), wk = 0.0041667 k( 235) = ( 0.5000000 0.5000000 0.4193548), wk = 0.0041667 k( 236) = ( 0.5000000 0.5000000 0.4354839), wk = 0.0041667 k( 237) = ( 0.5000000 0.5000000 0.4516129), wk = 0.0041667 k( 238) = ( 0.5000000 0.5000000 0.4677419), wk = 0.0041667 k( 239) = ( 0.5000000 0.5000000 0.4838710), wk = 0.0041667 k( 240) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0161290 0.0000000), wk = 0.0041667 k( 3) = ( 0.0000000 0.0322581 0.0000000), wk = 0.0041667 k( 4) = ( 0.0000000 0.0483871 0.0000000), wk = 0.0041667 k( 5) = ( 0.0000000 0.0645161 0.0000000), wk = 0.0041667 k( 6) = ( 0.0000000 0.0806452 0.0000000), wk = 0.0041667 k( 7) = ( 0.0000000 0.0967742 0.0000000), wk = 0.0041667 k( 8) = ( 0.0000000 0.1129032 0.0000000), wk = 0.0041667 k( 9) = ( 0.0000000 0.1290323 0.0000000), wk = 0.0041667 k( 10) = ( 0.0000000 0.1451613 0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 0.1612903 0.0000000), wk = 0.0041667 k( 12) = ( 0.0000000 0.1774194 0.0000000), wk = 0.0041667 k( 13) = ( 0.0000000 0.1935484 0.0000000), wk = 0.0041667 k( 14) = ( 0.0000000 0.2096774 0.0000000), wk = 0.0041667 k( 15) = ( 0.0000000 0.2258064 0.0000000), wk = 0.0041667 k( 16) = ( 0.0000000 0.2419355 0.0000000), wk = 0.0041667 k( 17) = ( 0.0000000 0.2580645 0.0000000), wk = 0.0041667 k( 18) = ( 0.0000000 0.2741936 0.0000000), wk = 0.0041667 k( 19) = ( 0.0000000 0.2903226 0.0000000), wk = 0.0041667 k( 20) = ( 0.0000000 0.3064516 0.0000000), wk = 0.0041667 k( 21) = ( 0.0000000 0.3225807 0.0000000), wk = 0.0041667 k( 22) = ( 0.0000000 0.3387097 0.0000000), wk = 0.0041667 k( 23) = ( 0.0000000 0.3548387 0.0000000), wk = 0.0041667 k( 24) = ( 0.0000000 0.3709677 0.0000000), wk = 0.0041667 k( 25) = ( 0.0000000 0.3870968 0.0000000), wk = 0.0041667 k( 26) = ( 0.0000000 0.4032258 0.0000000), wk = 0.0041667 k( 27) = ( 0.0000000 0.4193548 0.0000000), wk = 0.0041667 k( 28) = ( 0.0000000 0.4354839 0.0000000), wk = 0.0041667 k( 29) = ( 0.0000000 0.4516129 0.0000000), wk = 0.0041667 k( 30) = ( 0.0000000 0.4677419 0.0000000), wk = 0.0041667 k( 31) = ( 0.0000000 0.4838710 0.0000000), wk = 0.0041667 k( 32) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0041667 k( 33) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0041667 k( 34) = ( 0.0161290 0.5000000 0.0000000), wk = 0.0041667 k( 35) = ( 0.0322581 0.5000000 0.0000000), wk = 0.0041667 k( 36) = ( 0.0483871 0.5000000 0.0000000), wk = 0.0041667 k( 37) = ( 0.0645161 0.5000000 0.0000000), wk = 0.0041667 k( 38) = ( 0.0806452 0.5000000 0.0000000), wk = 0.0041667 k( 39) = ( 0.0967742 0.5000000 0.0000000), wk = 0.0041667 k( 40) = ( 0.1129032 0.5000000 0.0000000), wk = 0.0041667 k( 41) = ( 0.1290323 0.5000000 0.0000000), wk = 0.0041667 k( 42) = ( 0.1451613 0.5000000 0.0000000), wk = 0.0041667 k( 43) = ( 0.1612903 0.5000000 0.0000000), wk = 0.0041667 k( 44) = ( 0.1774194 0.5000000 0.0000000), wk = 0.0041667 k( 45) = ( 0.1935484 0.5000000 0.0000000), wk = 0.0041667 k( 46) = ( 0.2096774 0.5000000 0.0000000), wk = 0.0041667 k( 47) = ( 0.2258064 0.5000000 0.0000000), wk = 0.0041667 k( 48) = ( 0.2419355 0.5000000 0.0000000), wk = 0.0041667 k( 49) = ( 0.2580645 0.5000000 0.0000000), wk = 0.0041667 k( 50) = ( 0.2741936 0.5000000 0.0000000), wk = 0.0041667 k( 51) = ( 0.2903226 0.5000000 0.0000000), wk = 0.0041667 k( 52) = ( 0.3064516 0.5000000 0.0000000), wk = 0.0041667 k( 53) = ( 0.3225807 0.5000000 0.0000000), wk = 0.0041667 k( 54) = ( 0.3387097 0.5000000 0.0000000), wk = 0.0041667 k( 55) = ( 0.3548387 0.5000000 -0.0000000), wk = 0.0041667 k( 56) = ( 0.3709677 0.5000000 0.0000000), wk = 0.0041667 k( 57) = ( 0.3870968 0.5000000 0.0000000), wk = 0.0041667 k( 58) = ( 0.4032258 0.5000000 0.0000000), wk = 0.0041667 k( 59) = ( 0.4193548 0.5000000 0.0000000), wk = 0.0041667 k( 60) = ( 0.4354839 0.5000000 0.0000000), wk = 0.0041667 k( 61) = ( 0.4516129 0.5000000 0.0000000), wk = 0.0041667 k( 62) = ( 0.4677419 0.5000000 0.0000000), wk = 0.0041667 k( 63) = ( 0.4838710 0.5000000 0.0000000), wk = 0.0041667 k( 64) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0041667 k( 65) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0041667 k( 66) = ( 0.4886364 0.4886364 0.0000000), wk = 0.0041667 k( 67) = ( 0.4772727 0.4772727 0.0000000), wk = 0.0041667 k( 68) = ( 0.4659091 0.4659091 0.0000000), wk = 0.0041667 k( 69) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0041667 k( 70) = ( 0.4431818 0.4431818 0.0000000), wk = 0.0041667 k( 71) = ( 0.4318182 0.4318182 0.0000000), wk = 0.0041667 k( 72) = ( 0.4204545 0.4204545 0.0000000), wk = 0.0041667 k( 73) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0041667 k( 74) = ( 0.3977273 0.3977273 -0.0000000), wk = 0.0041667 k( 75) = ( 0.3863636 0.3863636 0.0000000), wk = 0.0041667 k( 76) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0041667 k( 77) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0041667 k( 78) = ( 0.3522727 0.3522727 0.0000000), wk = 0.0041667 k( 79) = ( 0.3409091 0.3409091 0.0000000), wk = 0.0041667 k( 80) = ( 0.3295455 0.3295455 0.0000000), wk = 0.0041667 k( 81) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0041667 k( 82) = ( 0.3068182 0.3068182 0.0000000), wk = 0.0041667 k( 83) = ( 0.2954545 0.2954545 -0.0000000), wk = 0.0041667 k( 84) = ( 0.2840909 0.2840909 0.0000000), wk = 0.0041667 k( 85) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0041667 k( 86) = ( 0.2613636 0.2613636 0.0000000), wk = 0.0041667 k( 87) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0041667 k( 88) = ( 0.2386364 0.2386364 0.0000000), wk = 0.0041667 k( 89) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0041667 k( 90) = ( 0.2159091 0.2159091 0.0000000), wk = 0.0041667 k( 91) = ( 0.2045454 0.2045454 0.0000000), wk = 0.0041667 k( 92) = ( 0.1931818 0.1931818 0.0000000), wk = 0.0041667 k( 93) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0041667 k( 94) = ( 0.1704546 0.1704546 0.0000000), wk = 0.0041667 k( 95) = ( 0.1590909 0.1590909 -0.0000000), wk = 0.0041667 k( 96) = ( 0.1477273 0.1477273 -0.0000000), wk = 0.0041667 k( 97) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0041667 k( 98) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0041667 k( 99) = ( 0.1136364 0.1136364 0.0000000), wk = 0.0041667 k( 100) = ( 0.1022727 0.1022727 0.0000000), wk = 0.0041667 k( 101) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0041667 k( 102) = ( 0.0795455 0.0795455 0.0000000), wk = 0.0041667 k( 103) = ( 0.0681818 0.0681818 0.0000000), wk = 0.0041667 k( 104) = ( 0.0568182 0.0568182 0.0000000), wk = 0.0041667 k( 105) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0041667 k( 106) = ( 0.0340909 0.0340909 0.0000000), wk = 0.0041667 k( 107) = ( 0.0227273 0.0227273 0.0000000), wk = 0.0041667 k( 108) = ( 0.0113636 0.0113636 0.0000000), wk = 0.0041667 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 110) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 111) = ( 0.0094340 0.0094340 0.0094340), wk = 0.0041667 k( 112) = ( 0.0188679 0.0188679 0.0188679), wk = 0.0041667 k( 113) = ( 0.0283019 0.0283019 0.0283019), wk = 0.0041667 k( 114) = ( 0.0377359 0.0377359 0.0377359), wk = 0.0041667 k( 115) = ( 0.0471698 0.0471698 0.0471698), wk = 0.0041667 k( 116) = ( 0.0566038 0.0566038 0.0566038), wk = 0.0041667 k( 117) = ( 0.0660377 0.0660377 0.0660377), wk = 0.0041667 k( 118) = ( 0.0754717 0.0754717 0.0754717), wk = 0.0041667 k( 119) = ( 0.0849057 0.0849057 0.0849057), wk = 0.0041667 k( 120) = ( 0.0943396 0.0943396 0.0943396), wk = 0.0041667 k( 121) = ( 0.1037736 0.1037736 0.1037736), wk = 0.0041667 k( 122) = ( 0.1132076 0.1132076 0.1132076), wk = 0.0041667 k( 123) = ( 0.1226415 0.1226415 0.1226415), wk = 0.0041667 k( 124) = ( 0.1320755 0.1320755 0.1320755), wk = 0.0041667 k( 125) = ( 0.1415094 0.1415094 0.1415094), wk = 0.0041667 k( 126) = ( 0.1509434 0.1509434 0.1509434), wk = 0.0041667 k( 127) = ( 0.1603774 0.1603774 0.1603774), wk = 0.0041667 k( 128) = ( 0.1698113 0.1698113 0.1698113), wk = 0.0041667 k( 129) = ( 0.1792453 0.1792453 0.1792453), wk = 0.0041667 k( 130) = ( 0.1886792 0.1886792 0.1886792), wk = 0.0041667 k( 131) = ( 0.1981132 0.1981132 0.1981132), wk = 0.0041667 k( 132) = ( 0.2075472 0.2075472 0.2075472), wk = 0.0041667 k( 133) = ( 0.2169811 0.2169811 0.2169811), wk = 0.0041667 k( 134) = ( 0.2264151 0.2264151 0.2264151), wk = 0.0041667 k( 135) = ( 0.2358491 0.2358491 0.2358491), wk = 0.0041667 k( 136) = ( 0.2452830 0.2452830 0.2452830), wk = 0.0041667 k( 137) = ( 0.2547170 0.2547170 0.2547170), wk = 0.0041667 k( 138) = ( 0.2641509 0.2641509 0.2641509), wk = 0.0041667 k( 139) = ( 0.2735849 0.2735849 0.2735849), wk = 0.0041667 k( 140) = ( 0.2830189 0.2830189 0.2830189), wk = 0.0041667 k( 141) = ( 0.2924528 0.2924528 0.2924528), wk = 0.0041667 k( 142) = ( 0.3018868 0.3018868 0.3018868), wk = 0.0041667 k( 143) = ( 0.3113207 0.3113207 0.3113207), wk = 0.0041667 k( 144) = ( 0.3207547 0.3207547 0.3207547), wk = 0.0041667 k( 145) = ( 0.3301887 0.3301887 0.3301887), wk = 0.0041667 k( 146) = ( 0.3396226 0.3396226 0.3396226), wk = 0.0041667 k( 147) = ( 0.3490566 0.3490566 0.3490566), wk = 0.0041667 k( 148) = ( 0.3584906 0.3584906 0.3584906), wk = 0.0041667 k( 149) = ( 0.3679245 0.3679245 0.3679245), wk = 0.0041667 k( 150) = ( 0.3773585 0.3773585 0.3773585), wk = 0.0041667 k( 151) = ( 0.3867925 0.3867925 0.3867925), wk = 0.0041667 k( 152) = ( 0.3962264 0.3962264 0.3962264), wk = 0.0041667 k( 153) = ( 0.4056604 0.4056604 0.4056604), wk = 0.0041667 k( 154) = ( 0.4150943 0.4150943 0.4150943), wk = 0.0041667 k( 155) = ( 0.4245283 0.4245283 0.4245283), wk = 0.0041667 k( 156) = ( 0.4339623 0.4339623 0.4339623), wk = 0.0041667 k( 157) = ( 0.4433962 0.4433962 0.4433962), wk = 0.0041667 k( 158) = ( 0.4528302 0.4528302 0.4528302), wk = 0.0041667 k( 159) = ( 0.4622641 0.4622641 0.4622641), wk = 0.0041667 k( 160) = ( 0.4716981 0.4716981 0.4716981), wk = 0.0041667 k( 161) = ( 0.4811321 0.4811321 0.4811321), wk = 0.0041667 k( 162) = ( 0.4905660 0.4905660 0.4905660), wk = 0.0041667 k( 163) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041667 k( 164) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041667 k( 165) = ( 0.4886364 0.5000000 0.4886364), wk = 0.0041667 k( 166) = ( 0.4772727 0.5000000 0.4772727), wk = 0.0041667 k( 167) = ( 0.4659091 0.5000000 0.4659091), wk = 0.0041667 k( 168) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0041667 k( 169) = ( 0.4431818 0.5000000 0.4431818), wk = 0.0041667 k( 170) = ( 0.4318182 0.5000000 0.4318182), wk = 0.0041667 k( 171) = ( 0.4204545 0.5000000 0.4204545), wk = 0.0041667 k( 172) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0041667 k( 173) = ( 0.3977273 0.5000000 0.3977273), wk = 0.0041667 k( 174) = ( 0.3863636 0.5000000 0.3863636), wk = 0.0041667 k( 175) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0041667 k( 176) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0041667 k( 177) = ( 0.3522727 0.5000000 0.3522727), wk = 0.0041667 k( 178) = ( 0.3409091 0.5000000 0.3409091), wk = 0.0041667 k( 179) = ( 0.3295455 0.5000000 0.3295455), wk = 0.0041667 k( 180) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0041667 k( 181) = ( 0.3068182 0.5000000 0.3068182), wk = 0.0041667 k( 182) = ( 0.2954545 0.5000000 0.2954545), wk = 0.0041667 k( 183) = ( 0.2840909 0.5000000 0.2840909), wk = 0.0041667 k( 184) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0041667 k( 185) = ( 0.2613636 0.5000000 0.2613636), wk = 0.0041667 k( 186) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0041667 k( 187) = ( 0.2386364 0.5000000 0.2386364), wk = 0.0041667 k( 188) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0041667 k( 189) = ( 0.2159091 0.5000000 0.2159091), wk = 0.0041667 k( 190) = ( 0.2045454 0.5000000 0.2045454), wk = 0.0041667 k( 191) = ( 0.1931818 0.5000000 0.1931818), wk = 0.0041667 k( 192) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0041667 k( 193) = ( 0.1704546 0.5000000 0.1704546), wk = 0.0041667 k( 194) = ( 0.1590909 0.5000000 0.1590909), wk = 0.0041667 k( 195) = ( 0.1477273 0.5000000 0.1477273), wk = 0.0041667 k( 196) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0041667 k( 197) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0041667 k( 198) = ( 0.1136364 0.5000000 0.1136364), wk = 0.0041667 k( 199) = ( 0.1022727 0.5000000 0.1022727), wk = 0.0041667 k( 200) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0041667 k( 201) = ( 0.0795455 0.5000000 0.0795455), wk = 0.0041667 k( 202) = ( 0.0681818 0.5000000 0.0681818), wk = 0.0041667 k( 203) = ( 0.0568182 0.5000000 0.0568182), wk = 0.0041667 k( 204) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0041667 k( 205) = ( 0.0340909 0.5000000 0.0340909), wk = 0.0041667 k( 206) = ( 0.0227273 0.5000000 0.0227273), wk = 0.0041667 k( 207) = ( 0.0113636 0.5000000 0.0113636), wk = 0.0041667 k( 208) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0041667 k( 209) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0041667 k( 210) = ( 0.5000000 0.5000000 0.0161290), wk = 0.0041667 k( 211) = ( 0.5000000 0.5000000 0.0322581), wk = 0.0041667 k( 212) = ( 0.5000000 0.5000000 0.0483871), wk = 0.0041667 k( 213) = ( 0.5000000 0.5000000 0.0645161), wk = 0.0041667 k( 214) = ( 0.5000000 0.5000000 0.0806452), wk = 0.0041667 k( 215) = ( 0.5000000 0.5000000 0.0967742), wk = 0.0041667 k( 216) = ( 0.5000000 0.5000000 0.1129032), wk = 0.0041667 k( 217) = ( 0.5000000 0.5000000 0.1290323), wk = 0.0041667 k( 218) = ( 0.5000000 0.5000000 0.1451613), wk = 0.0041667 k( 219) = ( 0.5000000 0.5000000 0.1612903), wk = 0.0041667 k( 220) = ( 0.5000000 0.5000000 0.1774194), wk = 0.0041667 k( 221) = ( 0.5000000 0.5000000 0.1935484), wk = 0.0041667 k( 222) = ( 0.5000000 0.5000000 0.2096774), wk = 0.0041667 k( 223) = ( 0.5000000 0.5000000 0.2258064), wk = 0.0041667 k( 224) = ( 0.5000000 0.5000000 0.2419355), wk = 0.0041667 k( 225) = ( 0.5000000 0.5000000 0.2580645), wk = 0.0041667 k( 226) = ( 0.5000000 0.5000000 0.2741936), wk = 0.0041667 k( 227) = ( 0.5000000 0.5000000 0.2903226), wk = 0.0041667 k( 228) = ( 0.5000000 0.5000000 0.3064516), wk = 0.0041667 k( 229) = ( 0.5000000 0.5000000 0.3225807), wk = 0.0041667 k( 230) = ( 0.5000000 0.5000000 0.3387097), wk = 0.0041667 k( 231) = ( 0.5000000 0.5000000 0.3548387), wk = 0.0041667 k( 232) = ( 0.5000000 0.5000000 0.3709677), wk = 0.0041667 k( 233) = ( 0.5000000 0.5000000 0.3870968), wk = 0.0041667 k( 234) = ( 0.5000000 0.5000000 0.4032258), wk = 0.0041667 k( 235) = ( 0.5000000 0.5000000 0.4193548), wk = 0.0041667 k( 236) = ( 0.5000000 0.5000000 0.4354839), wk = 0.0041667 k( 237) = ( 0.5000000 0.5000000 0.4516129), wk = 0.0041667 k( 238) = ( 0.5000000 0.5000000 0.4677419), wk = 0.0041667 k( 239) = ( 0.5000000 0.5000000 0.4838710), wk = 0.0041667 k( 240) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041667 Dense grid: 88951 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 38497 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 286, 40) NL pseudopotentials 0.17 Mb ( 143, 80) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2471) G-vector shells 0.00 Mb ( 505) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 286, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.10 Mb ( 80, 2, 40) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./H3N.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.2 secs Computing kpt #: 2 total cpu time spent up to now is 1.6 secs Computing kpt #: 3 total cpu time spent up to now is 2.0 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 3.1 secs Computing kpt #: 7 total cpu time spent up to now is 3.4 secs Computing kpt #: 8 total cpu time spent up to now is 3.8 secs Computing kpt #: 9 total cpu time spent up to now is 4.2 secs Computing kpt #: 10 total cpu time spent up to now is 4.5 secs Computing kpt #: 11 total cpu time spent up to now is 4.9 secs Computing kpt #: 12 total cpu time spent up to now is 5.2 secs Computing kpt #: 13 total cpu time spent up to now is 5.6 secs Computing kpt #: 14 total cpu time spent up to now is 6.0 secs Computing kpt #: 15 total cpu time spent up to now is 6.4 secs Computing kpt #: 16 total cpu time spent up to now is 6.8 secs Computing kpt #: 17 total cpu time spent up to now is 7.2 secs Computing kpt #: 18 total cpu time spent up to now is 7.6 secs Computing kpt #: 19 total cpu time spent up to now is 8.1 secs Computing kpt #: 20 total cpu time spent up to now is 8.5 secs Computing kpt #: 21 total cpu time spent up to now is 8.9 secs Computing kpt #: 22 total cpu time spent up to now is 9.3 secs Computing kpt #: 23 total cpu time spent up to now is 9.7 secs Computing kpt #: 24 total cpu time spent up to now is 10.1 secs Computing kpt #: 25 total cpu time spent up to now is 10.5 secs Computing kpt #: 26 total cpu time spent up to now is 10.9 secs Computing kpt #: 27 total cpu time spent up to now is 11.4 secs Computing kpt #: 28 total cpu time spent up to now is 11.8 secs Computing kpt #: 29 total cpu time spent up to now is 12.2 secs Computing kpt #: 30 total cpu time spent up to now is 12.7 secs Computing kpt #: 31 total cpu time spent up to now is 13.2 secs Computing kpt #: 32 total cpu time spent up to now is 13.7 secs Computing kpt #: 33 total cpu time spent up to now is 14.2 secs Computing kpt #: 34 total cpu time spent up to now is 14.7 secs Computing kpt #: 35 total cpu time spent up to now is 15.2 secs Computing kpt #: 36 total cpu time spent up to now is 15.7 secs Computing kpt #: 37 total cpu time spent up to now is 16.2 secs Computing kpt #: 38 total cpu time spent up to now is 16.7 secs Computing kpt #: 39 total cpu time spent up to now is 17.2 secs Computing kpt #: 40 total cpu time spent up to now is 17.7 secs Computing kpt #: 41 total cpu time spent up to now is 18.2 secs Computing kpt #: 42 total cpu time spent up to now is 18.7 secs Computing kpt #: 43 total cpu time spent up to now is 19.2 secs Computing kpt #: 44 total cpu time spent up to now is 20.0 secs Computing kpt #: 45 total cpu time spent up to now is 20.5 secs Computing kpt #: 46 total cpu time spent up to now is 21.0 secs Computing kpt #: 47 total cpu time spent up to now is 21.6 secs Computing kpt #: 48 total cpu time spent up to now is 22.1 secs Computing kpt #: 49 total cpu time spent up to now is 22.6 secs Computing kpt #: 50 total cpu time spent up to now is 23.1 secs Computing kpt #: 51 total cpu time spent up to now is 23.5 secs Computing kpt #: 52 total cpu time spent up to now is 23.9 secs Computing kpt #: 53 total cpu time spent up to now is 24.3 secs Computing kpt #: 54 total cpu time spent up to now is 24.8 secs Computing kpt #: 55 total cpu time spent up to now is 25.3 secs Computing kpt #: 56 total cpu time spent up to now is 25.7 secs Computing kpt #: 57 total cpu time spent up to now is 26.1 secs Computing kpt #: 58 total cpu time spent up to now is 26.6 secs Computing kpt #: 59 total cpu time spent up to now is 27.0 secs Computing kpt #: 60 total cpu time spent up to now is 27.4 secs Computing kpt #: 61 total cpu time spent up to now is 27.8 secs Computing kpt #: 62 total cpu time spent up to now is 28.2 secs Computing kpt #: 63 total cpu time spent up to now is 28.7 secs Computing kpt #: 64 total cpu time spent up to now is 29.0 secs Computing kpt #: 65 total cpu time spent up to now is 29.4 secs Computing kpt #: 66 total cpu time spent up to now is 29.8 secs Computing kpt #: 67 total cpu time spent up to now is 30.2 secs Computing kpt #: 68 total cpu time spent up to now is 30.7 secs Computing kpt #: 69 total cpu time spent up to now is 31.0 secs Computing kpt #: 70 total cpu time spent up to now is 31.5 secs Computing kpt #: 71 total cpu time spent up to now is 31.9 secs Computing kpt #: 72 total cpu time spent up to now is 32.3 secs Computing kpt #: 73 total cpu time spent up to now is 32.8 secs Computing kpt #: 74 total cpu time spent up to now is 33.2 secs Computing kpt #: 75 total cpu time spent up to now is 33.7 secs Computing kpt #: 76 total cpu time spent up to now is 34.2 secs Computing kpt #: 77 total cpu time spent up to now is 34.7 secs Computing kpt #: 78 total cpu time spent up to now is 35.1 secs Computing kpt #: 79 total cpu time spent up to now is 35.6 secs Computing kpt #: 80 total cpu time spent up to now is 36.1 secs Computing kpt #: 81 total cpu time spent up to now is 36.5 secs Computing kpt #: 82 total cpu time spent up to now is 37.0 secs Computing kpt #: 83 total cpu time spent up to now is 37.4 secs Computing kpt #: 84 total cpu time spent up to now is 37.9 secs Computing kpt #: 85 total cpu time spent up to now is 38.3 secs Computing kpt #: 86 total cpu time spent up to now is 38.7 secs Computing kpt #: 87 total cpu time spent up to now is 39.1 secs Computing kpt #: 88 total cpu time spent up to now is 39.5 secs Computing kpt #: 89 total cpu time spent up to now is 39.9 secs Computing kpt #: 90 total cpu time spent up to now is 40.3 secs Computing kpt #: 91 total cpu time spent up to now is 40.7 secs Computing kpt #: 92 total cpu time spent up to now is 41.1 secs Computing kpt #: 93 total cpu time spent up to now is 41.5 secs Computing kpt #: 94 total cpu time spent up to now is 41.9 secs Computing kpt #: 95 total cpu time spent up to now is 42.3 secs Computing kpt #: 96 total cpu time spent up to now is 42.7 secs Computing kpt #: 97 total cpu time spent up to now is 43.0 secs Computing kpt #: 98 total cpu time spent up to now is 43.4 secs Computing kpt #: 99 total cpu time spent up to now is 43.8 secs Computing kpt #: 100 total cpu time spent up to now is 44.2 secs Computing kpt #: 101 total cpu time spent up to now is 44.6 secs Computing kpt #: 102 total cpu time spent up to now is 44.9 secs Computing kpt #: 103 total cpu time spent up to now is 45.3 secs Computing kpt #: 104 total cpu time spent up to now is 45.7 secs Computing kpt #: 105 total cpu time spent up to now is 46.0 secs Computing kpt #: 106 total cpu time spent up to now is 46.4 secs Computing kpt #: 107 total cpu time spent up to now is 46.8 secs Computing kpt #: 108 total cpu time spent up to now is 47.2 secs Computing kpt #: 109 total cpu time spent up to now is 47.6 secs Computing kpt #: 110 total cpu time spent up to now is 47.9 secs Computing kpt #: 111 total cpu time spent up to now is 48.3 secs Computing kpt #: 112 total cpu time spent up to now is 48.7 secs Computing kpt #: 113 total cpu time spent up to now is 49.1 secs Computing kpt #: 114 total cpu time spent up to now is 49.4 secs Computing kpt #: 115 total cpu time spent up to now is 49.8 secs Computing kpt #: 116 total cpu time spent up to now is 50.2 secs Computing kpt #: 117 total cpu time spent up to now is 50.6 secs Computing kpt #: 118 total cpu time spent up to now is 51.0 secs Computing kpt #: 119 total cpu time spent up to now is 51.4 secs Computing kpt #: 120 total cpu time spent up to now is 51.8 secs Computing kpt #: 121 total cpu time spent up to now is 52.2 secs Computing kpt #: 122 total cpu time spent up to now is 52.6 secs Computing kpt #: 123 total cpu time spent up to now is 53.0 secs Computing kpt #: 124 total cpu time spent up to now is 53.4 secs Computing kpt #: 125 total cpu time spent up to now is 53.8 secs Computing kpt #: 126 total cpu time spent up to now is 54.2 secs Computing kpt #: 127 total cpu time spent up to now is 54.6 secs Computing kpt #: 128 total cpu time spent up to now is 55.0 secs Computing kpt #: 129 total cpu time spent up to now is 55.4 secs Computing kpt #: 130 total cpu time spent up to now is 55.8 secs Computing kpt #: 131 total cpu time spent up to now is 56.2 secs Computing kpt #: 132 total cpu time spent up to now is 56.7 secs Computing kpt #: 133 total cpu time spent up to now is 57.1 secs Computing kpt #: 134 total cpu time spent up to now is 57.5 secs Computing kpt #: 135 total cpu time spent up to now is 57.9 secs Computing kpt #: 136 total cpu time spent up to now is 58.3 secs Computing kpt #: 137 total cpu time spent up to now is 58.7 secs Computing kpt #: 138 total cpu time spent up to now is 59.1 secs Computing kpt #: 139 total cpu time spent up to now is 59.5 secs Computing kpt #: 140 total cpu time spent up to now is 59.9 secs Computing kpt #: 141 total cpu time spent up to now is 60.3 secs Computing kpt #: 142 total cpu time spent up to now is 60.7 secs Computing kpt #: 143 total cpu time spent up to now is 61.1 secs Computing kpt #: 144 total cpu time spent up to now is 61.5 secs Computing kpt #: 145 total cpu time spent up to now is 61.9 secs Computing kpt #: 146 total cpu time spent up to now is 62.3 secs Computing kpt #: 147 total cpu time spent up to now is 62.7 secs Computing kpt #: 148 total cpu time spent up to now is 63.1 secs Computing kpt #: 149 total cpu time spent up to now is 63.5 secs Computing kpt #: 150 total cpu time spent up to now is 63.9 secs Computing kpt #: 151 total cpu time spent up to now is 64.3 secs Computing kpt #: 152 total cpu time spent up to now is 64.6 secs Computing kpt #: 153 total cpu time spent up to now is 65.0 secs Computing kpt #: 154 total cpu time spent up to now is 65.4 secs Computing kpt #: 155 total cpu time spent up to now is 65.8 secs Computing kpt #: 156 total cpu time spent up to now is 66.2 secs Computing kpt #: 157 total cpu time spent up to now is 66.6 secs Computing kpt #: 158 total cpu time spent up to now is 67.0 secs Computing kpt #: 159 total cpu time spent up to now is 67.4 secs Computing kpt #: 160 total cpu time spent up to now is 67.8 secs Computing kpt #: 161 total cpu time spent up to now is 68.2 secs Computing kpt #: 162 total cpu time spent up to now is 68.6 secs Computing kpt #: 163 total cpu time spent up to now is 69.0 secs Computing kpt #: 164 total cpu time spent up to now is 69.4 secs Computing kpt #: 165 total cpu time spent up to now is 69.8 secs Computing kpt #: 166 total cpu time spent up to now is 70.2 secs Computing kpt #: 167 total cpu time spent up to now is 70.6 secs Computing kpt #: 168 total cpu time spent up to now is 71.0 secs Computing kpt #: 169 total cpu time spent up to now is 71.5 secs Computing kpt #: 170 total cpu time spent up to now is 71.9 secs Computing kpt #: 171 total cpu time spent up to now is 72.2 secs Computing kpt #: 172 total cpu time spent up to now is 72.6 secs Computing kpt #: 173 total cpu time spent up to now is 73.0 secs Computing kpt #: 174 total cpu time spent up to now is 73.4 secs Computing kpt #: 175 total cpu time spent up to now is 73.8 secs Computing kpt #: 176 total cpu time spent up to now is 74.2 secs Computing kpt #: 177 total cpu time spent up to now is 74.6 secs Computing kpt #: 178 total cpu time spent up to now is 75.0 secs Computing kpt #: 179 total cpu time spent up to now is 75.4 secs Computing kpt #: 180 total cpu time spent up to now is 75.8 secs Computing kpt #: 181 total cpu time spent up to now is 76.2 secs Computing kpt #: 182 total cpu time spent up to now is 76.7 secs Computing kpt #: 183 total cpu time spent up to now is 77.1 secs Computing kpt #: 184 total cpu time spent up to now is 77.5 secs Computing kpt #: 185 total cpu time spent up to now is 77.9 secs Computing kpt #: 186 total cpu time spent up to now is 78.3 secs Computing kpt #: 187 total cpu time spent up to now is 78.7 secs Computing kpt #: 188 total cpu time spent up to now is 79.2 secs Computing kpt #: 189 total cpu time spent up to now is 79.6 secs Computing kpt #: 190 total cpu time spent up to now is 80.0 secs Computing kpt #: 191 total cpu time spent up to now is 80.5 secs Computing kpt #: 192 total cpu time spent up to now is 81.0 secs Computing kpt #: 193 total cpu time spent up to now is 81.5 secs Computing kpt #: 194 total cpu time spent up to now is 82.0 secs Computing kpt #: 195 total cpu time spent up to now is 82.5 secs Computing kpt #: 196 total cpu time spent up to now is 83.0 secs Computing kpt #: 197 total cpu time spent up to now is 83.5 secs Computing kpt #: 198 total cpu time spent up to now is 84.0 secs Computing kpt #: 199 total cpu time spent up to now is 84.5 secs Computing kpt #: 200 total cpu time spent up to now is 85.0 secs Computing kpt #: 201 total cpu time spent up to now is 85.5 secs Computing kpt #: 202 total cpu time spent up to now is 86.0 secs Computing kpt #: 203 total cpu time spent up to now is 86.5 secs Computing kpt #: 204 total cpu time spent up to now is 87.0 secs Computing kpt #: 205 total cpu time spent up to now is 87.6 secs Computing kpt #: 206 total cpu time spent up to now is 88.0 secs Computing kpt #: 207 total cpu time spent up to now is 88.5 secs Computing kpt #: 208 total cpu time spent up to now is 89.0 secs Computing kpt #: 209 total cpu time spent up to now is 89.4 secs Computing kpt #: 210 total cpu time spent up to now is 89.8 secs Computing kpt #: 211 total cpu time spent up to now is 90.2 secs Computing kpt #: 212 total cpu time spent up to now is 90.6 secs Computing kpt #: 213 total cpu time spent up to now is 91.0 secs Computing kpt #: 214 total cpu time spent up to now is 91.4 secs Computing kpt #: 215 total cpu time spent up to now is 91.9 secs Computing kpt #: 216 total cpu time spent up to now is 92.3 secs Computing kpt #: 217 total cpu time spent up to now is 92.6 secs Computing kpt #: 218 total cpu time spent up to now is 93.0 secs Computing kpt #: 219 total cpu time spent up to now is 93.5 secs Computing kpt #: 220 total cpu time spent up to now is 93.9 secs Computing kpt #: 221 total cpu time spent up to now is 94.2 secs Computing kpt #: 222 total cpu time spent up to now is 94.7 secs Computing kpt #: 223 total cpu time spent up to now is 95.1 secs Computing kpt #: 224 total cpu time spent up to now is 95.5 secs Computing kpt #: 225 total cpu time spent up to now is 95.9 secs Computing kpt #: 226 total cpu time spent up to now is 96.3 secs Computing kpt #: 227 total cpu time spent up to now is 96.7 secs Computing kpt #: 228 total cpu time spent up to now is 97.1 secs Computing kpt #: 229 total cpu time spent up to now is 97.5 secs Computing kpt #: 230 total cpu time spent up to now is 97.9 secs Computing kpt #: 231 total cpu time spent up to now is 98.3 secs Computing kpt #: 232 total cpu time spent up to now is 98.7 secs Computing kpt #: 233 total cpu time spent up to now is 99.1 secs Computing kpt #: 234 total cpu time spent up to now is 99.5 secs Computing kpt #: 235 total cpu time spent up to now is 99.8 secs Computing kpt #: 236 total cpu time spent up to now is 100.3 secs Computing kpt #: 237 total cpu time spent up to now is 100.7 secs Computing kpt #: 238 total cpu time spent up to now is 101.0 secs Computing kpt #: 239 total cpu time spent up to now is 101.4 secs Computing kpt #: 240 total cpu time spent up to now is 101.8 secs ethr = 3.13E-08, avg # of iterations = 16.4 total cpu time spent up to now is 101.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -16.2779 -16.2779 -15.5004 -15.5004 -15.5004 -15.5004 -15.5004 -15.5004 -6.9191 -6.9191 -6.9157 -6.9157 -6.9157 -6.9157 -5.9119 -5.9119 -5.9119 -5.9119 -5.6342 -5.6342 -5.6310 -5.6310 -5.6310 -5.6310 -2.0885 -2.0885 -2.0816 -2.0816 -2.0816 -2.0816 -1.5548 -1.5548 2.0567 2.0567 4.7831 4.7831 4.7845 4.7845 4.7845 4.7845 k = 0.0000 0.0161-0.0000 ( 4849 PWs) bands (ev): -16.2775 -16.2775 -15.5061 -15.5061 -15.5004 -15.5004 -15.4954 -15.4954 -6.9218 -6.9191 -6.9173 -6.9162 -6.9129 -6.9114 -5.9129 -5.9126 -5.9118 -5.9117 -5.6460 -5.6438 -5.6325 -5.6323 -5.6212 -5.6192 -2.0998 -2.0944 -2.0860 -2.0845 -2.0728 -2.0691 -1.5552 -1.5552 2.0599 2.0599 4.7727 4.7737 4.7864 4.7865 4.7972 4.7981 k = 0.0000 0.0323-0.0000 ( 4857 PWs) bands (ev): -16.2762 -16.2762 -15.5123 -15.5123 -15.5003 -15.5003 -15.4908 -15.4908 -6.9239 -6.9214 -6.9161 -6.9157 -6.9078 -6.9059 -5.9154 -5.9149 -5.9110 -5.9109 -5.6593 -5.6572 -5.6333 -5.6331 -5.6104 -5.6082 -2.1127 -2.1075 -2.0891 -2.0884 -2.0609 -2.0568 -1.5565 -1.5565 2.0695 2.0695 4.7649 4.7659 4.7938 4.7938 4.8138 4.8147 k = 0.0000 0.0484-0.0000 ( 4861 PWs) bands (ev): -16.2741 -16.2741 -15.5190 -15.5190 -15.5001 -15.5001 -15.4867 -15.4867 -6.9251 -6.9226 -6.9148 -6.9146 -6.9013 -6.8993 -5.9195 -5.9187 -5.9098 -5.9095 -5.6734 -5.6713 -5.6348 -5.6342 -5.6004 -5.5982 -2.1259 -2.1208 -2.0949 -2.0946 -2.0491 -2.0449 -1.5586 -1.5585 2.0854 2.0854 4.7598 4.7608 4.8061 4.8061 4.8332 4.8342 k = 0.0000 0.0645-0.0000 ( 4853 PWs) bands (ev): -16.2711 -16.2711 -15.5264 -15.5264 -15.4997 -15.4997 -15.4831 -15.4831 -6.9252 -6.9227 -6.9130 -6.9129 -6.8936 -6.8915 -5.9250 -5.9239 -5.9079 -5.9076 -5.6880 -5.6860 -5.6367 -5.6359 -5.5913 -5.5890 -2.1394 -2.1344 -2.1030 -2.1029 -2.0375 -2.0333 -1.5614 -1.5614 2.1075 2.1075 4.7574 4.7584 4.8232 4.8232 4.8556 4.8566 k = 0.0000 0.0806-0.0000 ( 4853 PWs) bands (ev): -16.2673 -16.2673 -15.5344 -15.5344 -15.4993 -15.4993 -15.4798 -15.4798 -6.9245 -6.9220 -6.9108 -6.9106 -6.8847 -6.8826 -5.9320 -5.9306 -5.9056 -5.9052 -5.7033 -5.7013 -5.6392 -5.6382 -5.5833 -5.5809 -2.1532 -2.1481 -2.1133 -2.1133 -2.0261 -2.0220 -1.5651 -1.5651 2.1356 2.1356 4.7575 4.7585 4.8450 4.8450 4.8809 4.8818 k = 0.0000 0.0968-0.0000 ( 4849 PWs) bands (ev): -16.2627 -16.2627 -15.5431 -15.5431 -15.4988 -15.4988 -15.4770 -15.4769 -6.9228 -6.9203 -6.9082 -6.9079 -6.8747 -6.8725 -5.9403 -5.9387 -5.9028 -5.9023 -5.7189 -5.7170 -5.6423 -5.6411 -5.5762 -5.5738 -2.1671 -2.1620 -2.1255 -2.1254 -2.0151 -2.0110 -1.5696 -1.5695 2.1696 2.1696 4.7599 4.7609 4.8715 4.8715 4.9089 4.9099 k = 0.0000 0.1129-0.0000 ( 4849 PWs) bands (ev): -16.2573 -16.2573 -15.5524 -15.5524 -15.4982 -15.4982 -15.4744 -15.4744 -6.9202 -6.9177 -6.9051 -6.9047 -6.8635 -6.8614 -5.9500 -5.9482 -5.8994 -5.8988 -5.7349 -5.7331 -5.6461 -5.6447 -5.5702 -5.5677 -2.1811 -2.1761 -2.1394 -2.1391 -2.0044 -2.0003 -1.5749 -1.5748 2.2093 2.2093 4.7644 4.7654 4.9025 4.9025 4.9397 4.9406 k = 0.0000 0.1290-0.0000 ( 4849 PWs) bands (ev): -16.2511 -16.2511 -15.5624 -15.5624 -15.4976 -15.4976 -15.4722 -15.4722 -6.9168 -6.9143 -6.9016 -6.9010 -6.8513 -6.8491 -5.9609 -5.9589 -5.8955 -5.8949 -5.7511 -5.7494 -5.6506 -5.6491 -5.5652 -5.5627 -2.1953 -2.1902 -2.1547 -2.1543 -1.9940 -1.9900 -1.5809 -1.5808 2.2544 2.2544 4.7706 4.7716 4.9378 4.9379 4.9731 4.9741 k = 0.0000 0.1452-0.0000 ( 4837 PWs) bands (ev): -16.2440 -16.2440 -15.5731 -15.5731 -15.4968 -15.4968 -15.4703 -15.4703 -6.9126 -6.9100 -6.8976 -6.8969 -6.8380 -6.8358 -5.9729 -5.9707 -5.8911 -5.8904 -5.7675 -5.7658 -5.6558 -5.6542 -5.5613 -5.5588 -2.2095 -2.2044 -2.1712 -2.1707 -1.9839 -1.9800 -1.5876 -1.5875 2.3047 2.3047 4.7782 4.7792 4.9774 4.9775 5.0092 5.0101 k = 0.0000 0.1613-0.0000 ( 4833 PWs) bands (ev): -16.2362 -16.2362 -15.5844 -15.5844 -15.4960 -15.4960 -15.4687 -15.4687 -6.9077 -6.9051 -6.8933 -6.8925 -6.8236 -6.8214 -5.9860 -5.9836 -5.8862 -5.8855 -5.7840 -5.7823 -5.6619 -5.6601 -5.5585 -5.5559 -2.2237 -2.2187 -2.1886 -2.1880 -1.9741 -1.9703 -1.5951 -1.5949 2.3599 2.3599 4.7866 4.7876 5.0209 5.0210 5.0477 5.0486 k = 0.0000 0.1774-0.0000 ( 4837 PWs) bands (ev): -16.2276 -16.2276 -15.5964 -15.5964 -15.4951 -15.4951 -15.4673 -15.4673 -6.9021 -6.8995 -6.8885 -6.8876 -6.8083 -6.8060 -6.0001 -5.9976 -5.8808 -5.8800 -5.8004 -5.7987 -5.6687 -5.6669 -5.5567 -5.5541 -2.2379 -2.2329 -2.2066 -2.2059 -1.9646 -1.9609 -1.6031 -1.6029 2.4196 2.4197 4.7953 4.7963 5.0683 5.0684 5.0887 5.0896 k = 0.0000 0.1935-0.0000 ( 4837 PWs) bands (ev): -16.2183 -16.2183 -15.6090 -15.6090 -15.4941 -15.4941 -15.4662 -15.4662 -6.8960 -6.8933 -6.8835 -6.8824 -6.7920 -6.7897 -6.0151 -6.0125 -5.8750 -5.8741 -5.8166 -5.8150 -5.6764 -5.6746 -5.5559 -5.5533 -2.2521 -2.2471 -2.2251 -2.2243 -1.9555 -1.9518 -1.6117 -1.6115 2.4837 2.4838 4.8038 4.8047 5.1191 5.1192 5.1320 5.1329 k = 0.0000 0.2097-0.0000 ( 4833 PWs) bands (ev): -16.2082 -16.2082 -15.6222 -15.6222 -15.4931 -15.4931 -15.4652 -15.4652 -6.8893 -6.8866 -6.8780 -6.8769 -6.7748 -6.7724 -6.0310 -6.0282 -5.8687 -5.8678 -5.8326 -5.8309 -5.6850 -5.6831 -5.5562 -5.5535 -2.2662 -2.2611 -2.2437 -2.2428 -1.9466 -1.9430 -1.6208 -1.6205 2.5518 2.5519 4.8111 4.8121 5.1733 5.1734 5.1777 5.1785 k = 0.0000 0.2258-0.0000 ( 4821 PWs) bands (ev): -16.1974 -16.1974 -15.6361 -15.6361 -15.4920 -15.4920 -15.4645 -15.4645 -6.8821 -6.8794 -6.8723 -6.8711 -6.7568 -6.7543 -6.0476 -6.0447 -5.8622 -5.8610 -5.8480 -5.8462 -5.6943 -5.6924 -5.5574 -5.5547 -2.2801 -2.2750 -2.2622 -2.2613 -1.9379 -1.9345 -1.6304 -1.6300 2.6236 2.6237 4.8166 4.8176 5.2255 5.2264 5.2304 5.2306 k = 0.0000 0.2419-0.0000 ( 4817 PWs) bands (ev): -16.1859 -16.1859 -15.6506 -15.6506 -15.4909 -15.4909 -15.4639 -15.4639 -6.8746 -6.8718 -6.8664 -6.8650 -6.7379 -6.7355 -6.0649 -6.0618 -5.8633 -5.8625 -5.8537 -5.8535 -5.7045 -5.7026 -5.5596 -5.5569 -2.2938 -2.2888 -2.2805 -2.2795 -1.9295 -1.9262 -1.6403 -1.6399 2.6988 2.6989 4.8194 4.8203 5.2756 5.2764 5.2901 5.2903 k = 0.0000 0.2581-0.0000 ( 4817 PWs) bands (ev): -16.1738 -16.1738 -15.6656 -15.6656 -15.4897 -15.4897 -15.4635 -15.4635 -6.8668 -6.8640 -6.8602 -6.8587 -6.7184 -6.7159 -6.0828 -6.0797 -5.8774 -5.8762 -5.8468 -5.8462 -5.7154 -5.7136 -5.5628 -5.5601 -2.3073 -2.3022 -2.2982 -2.2972 -1.9213 -1.9181 -1.6506 -1.6501 2.7771 2.7772 4.8186 4.8195 5.3277 5.3285 5.3520 5.3523 k = 0.0000 0.2742-0.0000 ( 4829 PWs) bands (ev): -16.1610 -16.1610 -15.6811 -15.6811 -15.4885 -15.4885 -15.4632 -15.4632 -6.8589 -6.8560 -6.8539 -6.8523 -6.6982 -6.6956 -6.1013 -6.0981 -5.8909 -5.8895 -5.8390 -5.8385 -5.7269 -5.7253 -5.5669 -5.5641 -2.3207 -2.3154 -2.3151 -2.3143 -1.9133 -1.9102 -1.6610 -1.6605 2.8581 2.8582 4.8133 4.8142 5.3818 5.3826 5.4158 5.4161 k = 0.0000 0.2903-0.0000 ( 4817 PWs) bands (ev): -16.1476 -16.1476 -15.6971 -15.6971 -15.4873 -15.4873 -15.4631 -15.4631 -6.8509 -6.8479 -6.8473 -6.8456 -6.6775 -6.6748 -6.1203 -6.1169 -5.9033 -5.9020 -5.8310 -5.8306 -5.7389 -5.7375 -5.5718 -5.5690 -2.3342 -2.3307 -2.3305 -2.3281 -1.9054 -1.9024 -1.6717 -1.6711 2.9417 2.9418 4.8028 4.8037 5.4378 5.4386 5.4810 5.4813 k = 0.0000 0.3065-0.0000 ( 4833 PWs) bands (ev): -16.1336 -16.1336 -15.7136 -15.7136 -15.4860 -15.4860 -15.4631 -15.4631 -6.8430 -6.8408 -6.8402 -6.8387 -6.6563 -6.6536 -6.1398 -6.1363 -5.9147 -5.9134 -5.8229 -5.8228 -5.7510 -5.7500 -5.5775 -5.5747 -2.3484 -2.3459 -2.3442 -2.3404 -1.8977 -1.8948 -1.6824 -1.6818 3.0274 3.0275 4.7864 4.7872 5.4955 5.4962 5.5469 5.5473 k = 0.0000 0.3226-0.0000 ( 4837 PWs) bands (ev): -16.1190 -16.1190 -15.7305 -15.7305 -15.4848 -15.4848 -15.4633 -15.4633 -6.8356 -6.8338 -6.8331 -6.8313 -6.6348 -6.6319 -6.1596 -6.1560 -5.9249 -5.9234 -5.8161 -5.8154 -5.7624 -5.7623 -5.5840 -5.5812 -2.3625 -2.3601 -2.3563 -2.3523 -1.8900 -1.8872 -1.6932 -1.6925 3.1150 3.1151 4.7636 4.7643 5.5546 5.5552 5.6131 5.6135 k = 0.0000 0.3387-0.0000 ( 4837 PWs) bands (ev): -16.1039 -16.1039 -15.7477 -15.7477 -15.4835 -15.4835 -15.4635 -15.4635 -6.8288 -6.8266 -6.8265 -6.8237 -6.6129 -6.6099 -6.1797 -6.1760 -5.9336 -5.9321 -5.8121 -5.8100 -5.7725 -5.7712 -5.5912 -5.5884 -2.3755 -2.3732 -2.3676 -2.3635 -1.8825 -1.8798 -1.7040 -1.7032 3.2041 3.2042 4.7340 4.7347 5.6148 5.6153 5.6789 5.6793 k = 0.0000 0.3548-0.0000 ( 4837 PWs) bands (ev): -16.0883 -16.0883 -15.7653 -15.7653 -15.4821 -15.4821 -15.4639 -15.4639 -6.8224 -6.8201 -6.8195 -6.8164 -6.5907 -6.5877 -6.2001 -6.1964 -5.9408 -5.9393 -5.8145 -5.8109 -5.7765 -5.7735 -5.5990 -5.5962 -2.3874 -2.3851 -2.3782 -2.3741 -1.8749 -1.8723 -1.7147 -1.7139 3.2945 3.2946 4.6975 4.6981 5.6755 5.6760 5.7434 5.7438 k = 0.0000 0.3710-0.0000 ( 4833 PWs) bands (ev): -16.0723 -16.0723 -15.7832 -15.7832 -15.4808 -15.4808 -15.4643 -15.4643 -6.8163 -6.8139 -6.8127 -6.8096 -6.5685 -6.5653 -6.2207 -6.2169 -5.9463 -5.9448 -5.8237 -5.8198 -5.7724 -5.7691 -5.6075 -5.6047 -2.3980 -2.3956 -2.3881 -2.3840 -1.8674 -1.8649 -1.7254 -1.7244 3.3858 3.3859 4.6541 4.6548 5.7363 5.7368 5.8057 5.8063 k = 0.0000 0.3871-0.0000 ( 4829 PWs) bands (ev): -16.0558 -16.0558 -15.8013 -15.8013 -15.4795 -15.4795 -15.4649 -15.4649 -6.8106 -6.8081 -6.8065 -6.8033 -6.5461 -6.5428 -6.2415 -6.2377 -5.9502 -5.9485 -5.8361 -5.8325 -5.7643 -5.7612 -5.6165 -5.6136 -2.4073 -2.4047 -2.3971 -2.3931 -1.8598 -1.8574 -1.7358 -1.7348 3.4776 3.4778 4.6042 4.6048 5.7963 5.7967 5.8649 5.8655 k = 0.0000 0.4032-0.0000 ( 4837 PWs) bands (ev): -16.0389 -16.0389 -15.8196 -15.8196 -15.4782 -15.4782 -15.4655 -15.4655 -6.8053 -6.8027 -6.8011 -6.7978 -6.5237 -6.5203 -6.2626 -6.2587 -5.9521 -5.9504 -5.8499 -5.8465 -5.7547 -5.7517 -5.6259 -5.6231 -2.4152 -2.4125 -2.4054 -2.4014 -1.8521 -1.8499 -1.7461 -1.7450 3.5698 3.5700 4.5480 4.5485 5.8545 5.8547 5.9198 5.9204 k = 0.0000 0.4194-0.0000 ( 4845 PWs) bands (ev): -16.0216 -16.0216 -15.8381 -15.8381 -15.4769 -15.4769 -15.4663 -15.4663 -6.8005 -6.7979 -6.7964 -6.7931 -6.5014 -6.4979 -6.2837 -6.2798 -5.9522 -5.9504 -5.8638 -5.8607 -5.7444 -5.7415 -5.6358 -5.6330 -2.4216 -2.4189 -2.4127 -2.4088 -1.8444 -1.8422 -1.7562 -1.7550 3.6618 3.6620 4.4859 4.4864 5.9096 5.9097 5.9689 5.9695 k = 0.0000 0.4355-0.0000 ( 4849 PWs) bands (ev): -16.0040 -16.0040 -15.8567 -15.8567 -15.4757 -15.4757 -15.4671 -15.4671 -6.7963 -6.7935 -6.7926 -6.7893 -6.4791 -6.4755 -6.3050 -6.3010 -5.9504 -5.9485 -5.8777 -5.8747 -5.7337 -5.7309 -5.6460 -5.6432 -2.4267 -2.4238 -2.4190 -2.4152 -1.8365 -1.8344 -1.7661 -1.7648 3.7534 3.7536 4.4186 4.4190 5.9599 5.9600 6.0108 6.0115 k = 0.0000 0.4516-0.0000 ( 4845 PWs) bands (ev): -15.9862 -15.9862 -15.8754 -15.8754 -15.4744 -15.4744 -15.4680 -15.4679 -6.7928 -6.7899 -6.7897 -6.7864 -6.4570 -6.4532 -6.3263 -6.3223 -5.9468 -5.9447 -5.8909 -5.8881 -5.7228 -5.7199 -5.6565 -5.6537 -2.4303 -2.4273 -2.4242 -2.4205 -1.8284 -1.8265 -1.7757 -1.7744 3.8441 3.8444 4.3465 4.3469 6.0037 6.0039 6.0441 6.0447 k = 0.0000 0.4677-0.0000 ( 4845 PWs) bands (ev): -15.9681 -15.9681 -15.8941 -15.8941 -15.4732 -15.4732 -15.4689 -15.4689 -6.7900 -6.7878 -6.7870 -6.7846 -6.4349 -6.4311 -6.3478 -6.3439 -5.9413 -5.9391 -5.9035 -5.9008 -5.7117 -5.7089 -5.6673 -5.6645 -2.4326 -2.4294 -2.4283 -2.4248 -1.8202 -1.8184 -1.7851 -1.7836 3.9336 3.9339 4.2702 4.2706 6.0391 6.0394 6.0670 6.0677 k = 0.0000 0.4839-0.0000 ( 4828 PWs) bands (ev): -15.9497 -15.9497 -15.9127 -15.9127 -15.4721 -15.4721 -15.4699 -15.4699 -6.7880 -6.7869 -6.7850 -6.7837 -6.4129 -6.4090 -6.3694 -6.3654 -5.9340 -5.9317 -5.9149 -5.9124 -5.7005 -5.6977 -5.6783 -5.6755 -2.4334 -2.4313 -2.4302 -2.4278 -1.8118 -1.8100 -1.7942 -1.7927 4.0215 4.0218 4.1902 4.1906 6.0642 6.0646 6.0785 6.0791 k = 0.0000 0.5000-0.0000 ( 4828 PWs) bands (ev): -15.9313 -15.9313 -15.9313 -15.9313 -15.4709 -15.4709 -15.4709 -15.4709 -6.7870 -6.7870 -6.7839 -6.7839 -6.3911 -6.3911 -6.3872 -6.3872 -5.9252 -5.9252 -5.9228 -5.9228 -5.6894 -5.6894 -5.6866 -5.6866 -2.4330 -2.4330 -2.4296 -2.4296 -1.8031 -1.8031 -1.8015 -1.8015 4.1071 4.1071 4.1075 4.1075 6.0775 6.0775 6.0781 6.0781 k = 0.0000 0.5000-0.0000 ( 4828 PWs) bands (ev): -15.9313 -15.9313 -15.9313 -15.9313 -15.4709 -15.4709 -15.4709 -15.4709 -6.7870 -6.7870 -6.7839 -6.7839 -6.3911 -6.3911 -6.3872 -6.3872 -5.9252 -5.9252 -5.9228 -5.9228 -5.6894 -5.6894 -5.6866 -5.6866 -2.4330 -2.4330 -2.4296 -2.4296 -1.8031 -1.8031 -1.8015 -1.8015 4.1071 4.1071 4.1075 4.1075 6.0775 6.0775 6.0781 6.0781 k = 0.0161 0.5000-0.0000 ( 4828 PWs) bands (ev): -15.9310 -15.9310 -15.9310 -15.9310 -15.4712 -15.4712 -15.4712 -15.4712 -6.7871 -6.7871 -6.7840 -6.7840 -6.3914 -6.3914 -6.3875 -6.3875 -5.9253 -5.9253 -5.9229 -5.9229 -5.6889 -5.6889 -5.6861 -5.6861 -2.4330 -2.4330 -2.4296 -2.4296 -1.8030 -1.8030 -1.8014 -1.8014 4.1085 4.1085 4.1089 4.1089 6.0788 6.0788 6.0794 6.0794 k = 0.0323 0.5000-0.0000 ( 4844 PWs) bands (ev): -15.9303 -15.9303 -15.9303 -15.9303 -15.4719 -15.4719 -15.4719 -15.4719 -6.7876 -6.7876 -6.7844 -6.7844 -6.3925 -6.3925 -6.3886 -6.3886 -5.9258 -5.9258 -5.9233 -5.9233 -5.6877 -5.6877 -5.6848 -5.6848 -2.4330 -2.4330 -2.4297 -2.4297 -1.8027 -1.8027 -1.8011 -1.8011 4.1128 4.1128 4.1131 4.1131 6.0826 6.0826 6.0832 6.0832 k = 0.0484 0.5000-0.0000 ( 4832 PWs) bands (ev): -15.9291 -15.9291 -15.9291 -15.9291 -15.4731 -15.4731 -15.4731 -15.4731 -6.7882 -6.7882 -6.7851 -6.7851 -6.3942 -6.3942 -6.3904 -6.3904 -5.9264 -5.9264 -5.9238 -5.9238 -5.6856 -5.6856 -5.6827 -5.6827 -2.4330 -2.4330 -2.4297 -2.4297 -1.8022 -1.8022 -1.8005 -1.8005 4.1198 4.1198 4.1202 4.1202 6.0890 6.0890 6.0897 6.0897 k = 0.0645 0.5000-0.0000 ( 4832 PWs) bands (ev): -15.9275 -15.9275 -15.9275 -15.9275 -15.4748 -15.4748 -15.4748 -15.4748 -6.7891 -6.7891 -6.7860 -6.7860 -6.3967 -6.3967 -6.3929 -6.3929 -5.9271 -5.9271 -5.9245 -5.9245 -5.6828 -5.6828 -5.6798 -5.6798 -2.4330 -2.4330 -2.4297 -2.4297 -1.8015 -1.8015 -1.7998 -1.7998 4.1296 4.1296 4.1300 4.1300 6.0977 6.0977 6.0985 6.0985 k = 0.0806 0.5000-0.0000 ( 4838 PWs) bands (ev): -15.9253 -15.9253 -15.9253 -15.9253 -15.4770 -15.4770 -15.4770 -15.4770 -6.7902 -6.7902 -6.7871 -6.7871 -6.3998 -6.3998 -6.3962 -6.3962 -5.9278 -5.9278 -5.9251 -5.9251 -5.6794 -5.6794 -5.6764 -5.6764 -2.4330 -2.4330 -2.4298 -2.4298 -1.8005 -1.8005 -1.7989 -1.7989 4.1422 4.1422 4.1427 4.1427 6.1088 6.1088 6.1097 6.1097 k = 0.0968 0.5000-0.0000 ( 4834 PWs) bands (ev): -15.9227 -15.9227 -15.9227 -15.9227 -15.4796 -15.4796 -15.4796 -15.4796 -6.7915 -6.7915 -6.7884 -6.7884 -6.4037 -6.4037 -6.4002 -6.4002 -5.9284 -5.9284 -5.9256 -5.9256 -5.6756 -5.6756 -5.6725 -5.6725 -2.4330 -2.4330 -2.4298 -2.4298 -1.7994 -1.7994 -1.7978 -1.7978 4.1575 4.1575 4.1580 4.1580 6.1220 6.1220 6.1230 6.1230 k = 0.1129 0.5000-0.0000 ( 4842 PWs) bands (ev): -15.9197 -15.9197 -15.9197 -15.9197 -15.4826 -15.4826 -15.4826 -15.4826 -6.7930 -6.7930 -6.7899 -6.7899 -6.4084 -6.4084 -6.4050 -6.4050 -5.9287 -5.9287 -5.9259 -5.9259 -5.6715 -5.6715 -5.6683 -5.6683 -2.4330 -2.4330 -2.4298 -2.4298 -1.7982 -1.7982 -1.7965 -1.7965 4.1755 4.1755 4.1761 4.1761 6.1371 6.1371 6.1382 6.1382 k = 0.1290 0.5000-0.0000 ( 4840 PWs) bands (ev): -15.9162 -15.9162 -15.9162 -15.9162 -15.4861 -15.4861 -15.4861 -15.4861 -6.7945 -6.7945 -6.7915 -6.7915 -6.4137 -6.4137 -6.4105 -6.4105 -5.9286 -5.9286 -5.9257 -5.9257 -5.6672 -5.6672 -5.6639 -5.6639 -2.4329 -2.4329 -2.4299 -2.4299 -1.7967 -1.7967 -1.7951 -1.7951 4.1961 4.1961 4.1968 4.1968 6.1536 6.1536 6.1549 6.1549 k = 0.1452 0.5000-0.0000 ( 4838 PWs) bands (ev): -15.9123 -15.9123 -15.9123 -15.9123 -15.4901 -15.4901 -15.4901 -15.4901 -6.7962 -6.7962 -6.7932 -6.7932 -6.4198 -6.4198 -6.4167 -6.4167 -5.9280 -5.9280 -5.9251 -5.9251 -5.6628 -5.6628 -5.6595 -5.6595 -2.4329 -2.4329 -2.4299 -2.4299 -1.7951 -1.7951 -1.7935 -1.7935 4.2194 4.2194 4.2201 4.2201 6.1713 6.1713 6.1727 6.1727 k = 0.1613 0.5000-0.0000 ( 4834 PWs) bands (ev): -15.9080 -15.9080 -15.9080 -15.9080 -15.4944 -15.4944 -15.4944 -15.4944 -6.7978 -6.7978 -6.7949 -6.7949 -6.4266 -6.4266 -6.4237 -6.4237 -5.9268 -5.9268 -5.9239 -5.9239 -5.6585 -5.6585 -5.6551 -5.6551 -2.4328 -2.4328 -2.4298 -2.4298 -1.7934 -1.7934 -1.7918 -1.7918 4.2451 4.2451 4.2459 4.2459 6.1892 6.1892 6.1907 6.1907 k = 0.1774 0.5000-0.0000 ( 4838 PWs) bands (ev): -15.9033 -15.9033 -15.9033 -15.9033 -15.4991 -15.4991 -15.4991 -15.4991 -6.7995 -6.7995 -6.7966 -6.7966 -6.4340 -6.4340 -6.4313 -6.4313 -5.9250 -5.9250 -5.9221 -5.9221 -5.6544 -5.6544 -5.6510 -5.6510 -2.4326 -2.4326 -2.4298 -2.4298 -1.7916 -1.7916 -1.7900 -1.7900 4.2734 4.2734 4.2742 4.2742 6.2063 6.2063 6.2079 6.2079 k = 0.1935 0.5000-0.0000 ( 4828 PWs) bands (ev): -15.8983 -15.8983 -15.8983 -15.8983 -15.5042 -15.5042 -15.5042 -15.5042 -6.8011 -6.8011 -6.7982 -6.7982 -6.4420 -6.4420 -6.4395 -6.4395 -5.9225 -5.9225 -5.9196 -5.9196 -5.6506 -5.6506 -5.6472 -5.6472 -2.4324 -2.4324 -2.4297 -2.4297 -1.7897 -1.7897 -1.7881 -1.7881 4.3041 4.3041 4.3049 4.3049 6.2211 6.2211 6.2228 6.2228 k = 0.2097 0.5000-0.0000 ( 4828 PWs) bands (ev): -15.8929 -15.8929 -15.8929 -15.8929 -15.5096 -15.5096 -15.5096 -15.5096 -6.8026 -6.8026 -6.7998 -6.7998 -6.4506 -6.4506 -6.4483 -6.4483 -5.9193 -5.9193 -5.9164 -5.9164 -5.6471 -5.6471 -5.6437 -5.6437 -2.4322 -2.4322 -2.4295 -2.4295 -1.7877 -1.7877 -1.7861 -1.7861 4.3371 4.3371 4.3380 4.3380 6.2314 6.2314 6.2331 6.2331 k = 0.2258 0.5000-0.0000 ( 4826 PWs) bands (ev): -15.8872 -15.8872 -15.8872 -15.8872 -15.5153 -15.5153 -15.5153 -15.5153 -6.8040 -6.8040 -6.8012 -6.8012 -6.4597 -6.4597 -6.4575 -6.4575 -5.9155 -5.9155 -5.9126 -5.9126 -5.6441 -5.6441 -5.6407 -5.6407 -2.4319 -2.4319 -2.4294 -2.4294 -1.7856 -1.7856 -1.7841 -1.7841 4.3724 4.3724 4.3733 4.3733 6.2344 6.2344 6.2360 6.2360 k = 0.2419 0.5000-0.0000 ( 4826 PWs) bands (ev): -15.8813 -15.8813 -15.8812 -15.8812 -15.5213 -15.5213 -15.5213 -15.5213 -6.8052 -6.8052 -6.8025 -6.8025 -6.4691 -6.4691 -6.4671 -6.4671 -5.9111 -5.9111 -5.9082 -5.9082 -5.6415 -5.6415 -5.6382 -5.6382 -2.4316 -2.4316 -2.4292 -2.4292 -1.7835 -1.7835 -1.7820 -1.7820 4.4098 4.4098 4.4108 4.4108 6.2271 6.2271 6.2284 6.2284 k = 0.2581 0.5000-0.0000 ( 4826 PWs) bands (ev): -15.8750 -15.8750 -15.8750 -15.8750 -15.5276 -15.5276 -15.5276 -15.5276 -6.8062 -6.8062 -6.8036 -6.8036 -6.4789 -6.4789 -6.4770 -6.4770 -5.9060 -5.9060 -5.9032 -5.9032 -5.6395 -5.6395 -5.6362 -5.6362 -2.4312 -2.4312 -2.4289 -2.4289 -1.7814 -1.7814 -1.7800 -1.7800 4.4494 4.4494 4.4505 4.4505 6.2075 6.2075 6.2084 6.2084 k = 0.2742 0.5000-0.0000 ( 4826 PWs) bands (ev): -15.8686 -15.8686 -15.8686 -15.8686 -15.5340 -15.5340 -15.5340 -15.5340 -6.8070 -6.8070 -6.8045 -6.8045 -6.4888 -6.4888 -6.4871 -6.4871 -5.9005 -5.9005 -5.8976 -5.8976 -5.6380 -5.6380 -5.6348 -5.6348 -2.4308 -2.4308 -2.4286 -2.4286 -1.7793 -1.7793 -1.7779 -1.7779 4.4911 4.4911 4.4922 4.4922 6.1755 6.1755 6.1759 6.1759 k = 0.2903 0.5000-0.0000 ( 4822 PWs) bands (ev): -15.8621 -15.8621 -15.8621 -15.8621 -15.5406 -15.5406 -15.5406 -15.5406 -6.8076 -6.8076 -6.8051 -6.8051 -6.4989 -6.4989 -6.4973 -6.4973 -5.8945 -5.8945 -5.8917 -5.8917 -5.6371 -5.6371 -5.6339 -5.6339 -2.4304 -2.4304 -2.4283 -2.4283 -1.7772 -1.7772 -1.7759 -1.7759 4.5347 4.5347 4.5358 4.5358 6.1327 6.1327 6.1329 6.1329 k = 0.3065 0.5000-0.0000 ( 4822 PWs) bands (ev): -15.8554 -15.8554 -15.8554 -15.8554 -15.5473 -15.5473 -15.5473 -15.5473 -6.8079 -6.8079 -6.8055 -6.8055 -6.5089 -6.5089 -6.5074 -6.5074 -5.8881 -5.8881 -5.8853 -5.8853 -5.6367 -5.6367 -5.6336 -5.6336 -2.4299 -2.4299 -2.4280 -2.4280 -1.7752 -1.7752 -1.7740 -1.7740 4.5801 4.5801 4.5813 4.5813 6.0817 6.0817 6.0821 6.0821 k = 0.3226 0.5000-0.0000 ( 4812 PWs) bands (ev): -15.8487 -15.8487 -15.8487 -15.8487 -15.5541 -15.5541 -15.5540 -15.5540 -6.8080 -6.8080 -6.8057 -6.8057 -6.5188 -6.5188 -6.5174 -6.5174 -5.8814 -5.8814 -5.8787 -5.8787 -5.6368 -5.6368 -5.6338 -5.6338 -2.4294 -2.4294 -2.4277 -2.4277 -1.7733 -1.7733 -1.7721 -1.7721 4.6273 4.6273 4.6285 4.6285 6.0249 6.0249 6.0256 6.0256 k = 0.3387 0.5000-0.0000 ( 4816 PWs) bands (ev): -15.8420 -15.8420 -15.8420 -15.8420 -15.5608 -15.5608 -15.5608 -15.5608 -6.8078 -6.8078 -6.8056 -6.8056 -6.5284 -6.5284 -6.5271 -6.5271 -5.8746 -5.8746 -5.8720 -5.8720 -5.6375 -5.6375 -5.6345 -5.6345 -2.4289 -2.4289 -2.4273 -2.4273 -1.7714 -1.7714 -1.7703 -1.7703 4.6761 4.6761 4.6773 4.6773 5.9642 5.9642 5.9651 5.9651 k = 0.3548 0.5000-0.0000 ( 4816 PWs) bands (ev): -15.8355 -15.8355 -15.8355 -15.8355 -15.5674 -15.5674 -15.5674 -15.5674 -6.8074 -6.8074 -6.8054 -6.8054 -6.5377 -6.5377 -6.5365 -6.5365 -5.8678 -5.8678 -5.8653 -5.8653 -5.6385 -5.6385 -5.6357 -5.6357 -2.4284 -2.4284 -2.4269 -2.4269 -1.7696 -1.7696 -1.7687 -1.7687 4.7265 4.7265 4.7277 4.7277 5.9011 5.9011 5.9021 5.9021 k = 0.3710 0.5000-0.0000 ( 4812 PWs) bands (ev): -15.8291 -15.8291 -15.8291 -15.8291 -15.5738 -15.5738 -15.5738 -15.5738 -6.8068 -6.8068 -6.8050 -6.8050 -6.5464 -6.5464 -6.5453 -6.5453 -5.8610 -5.8610 -5.8587 -5.8587 -5.6398 -5.6398 -5.6372 -5.6372 -2.4279 -2.4279 -2.4266 -2.4266 -1.7680 -1.7680 -1.7671 -1.7671 4.7782 4.7782 4.7794 4.7794 5.8365 5.8365 5.8376 5.8376 k = 0.3871 0.5000-0.0000 ( 4810 PWs) bands (ev): -15.8230 -15.8230 -15.8230 -15.8230 -15.5799 -15.5799 -15.5799 -15.5799 -6.8061 -6.8061 -6.8044 -6.8044 -6.5545 -6.5545 -6.5535 -6.5535 -5.8545 -5.8545 -5.8523 -5.8523 -5.6414 -5.6414 -5.6390 -5.6390 -2.4274 -2.4274 -2.4263 -2.4263 -1.7665 -1.7665 -1.7658 -1.7658 4.8310 4.8310 4.8322 4.8322 5.7714 5.7714 5.7725 5.7725 k = 0.4032 0.5000-0.0000 ( 4806 PWs) bands (ev): -15.8173 -15.8173 -15.8173 -15.8173 -15.5856 -15.5856 -15.5856 -15.5856 -6.8053 -6.8053 -6.8038 -6.8038 -6.5619 -6.5619 -6.5610 -6.5610 -5.8483 -5.8483 -5.8463 -5.8463 -5.6432 -5.6432 -5.6410 -5.6410 -2.4270 -2.4270 -2.4260 -2.4260 -1.7652 -1.7652 -1.7645 -1.7645 4.8846 4.8846 4.8859 4.8859 5.7064 5.7064 5.7076 5.7076 k = 0.4194 0.5000-0.0000 ( 4798 PWs) bands (ev): -15.8122 -15.8122 -15.8122 -15.8122 -15.5908 -15.5908 -15.5907 -15.5907 -6.8044 -6.8044 -6.8031 -6.8031 -6.5683 -6.5683 -6.5676 -6.5676 -5.8427 -5.8427 -5.8409 -5.8409 -5.6450 -5.6450 -5.6431 -5.6431 -2.4266 -2.4266 -2.4257 -2.4257 -1.7641 -1.7641 -1.7635 -1.7635 4.9386 4.9386 4.9399 4.9399 5.6424 5.6424 5.6436 5.6436 k = 0.4355 0.5000-0.0000 ( 4804 PWs) bands (ev): -15.8077 -15.8077 -15.8077 -15.8077 -15.5953 -15.5953 -15.5952 -15.5952 -6.8035 -6.8035 -6.8025 -6.8025 -6.5738 -6.5738 -6.5732 -6.5732 -5.8377 -5.8377 -5.8362 -5.8362 -5.6467 -5.6467 -5.6451 -5.6451 -2.4262 -2.4262 -2.4255 -2.4255 -1.7631 -1.7631 -1.7626 -1.7626 4.9922 4.9922 4.9934 4.9934 5.5804 5.5804 5.5816 5.5816 k = 0.4516 0.5000-0.0000 ( 4808 PWs) bands (ev): -15.8040 -15.8040 -15.8040 -15.8040 -15.5989 -15.5989 -15.5989 -15.5989 -6.8028 -6.8028 -6.8020 -6.8020 -6.5782 -6.5782 -6.5777 -6.5777 -5.8336 -5.8336 -5.8324 -5.8324 -5.6481 -5.6481 -5.6469 -5.6469 -2.4259 -2.4259 -2.4254 -2.4254 -1.7623 -1.7623 -1.7620 -1.7620 5.0439 5.0439 5.0450 5.0450 5.5220 5.5220 5.5232 5.5232 k = 0.4677 0.5000-0.0000 ( 4802 PWs) bands (ev): -15.8013 -15.8013 -15.8013 -15.8013 -15.6017 -15.6017 -15.6017 -15.6017 -6.8021 -6.8021 -6.8016 -6.8016 -6.5813 -6.5813 -6.5810 -6.5810 -5.8304 -5.8304 -5.8296 -5.8296 -5.6492 -5.6492 -5.6483 -5.6483 -2.4256 -2.4256 -2.4253 -2.4253 -1.7617 -1.7617 -1.7615 -1.7615 5.0907 5.0907 5.0917 5.0917 5.4705 5.4705 5.4714 5.4714 k = 0.4839 0.5000-0.0000 ( 4812 PWs) bands (ev): -15.7996 -15.7996 -15.7996 -15.7996 -15.6034 -15.6034 -15.6034 -15.6034 -6.8017 -6.8017 -6.8014 -6.8014 -6.5832 -6.5832 -6.5831 -6.5831 -5.8284 -5.8284 -5.8280 -5.8280 -5.6498 -5.6498 -5.6493 -5.6493 -2.4254 -2.4254 -2.4253 -2.4253 -1.7614 -1.7614 -1.7613 -1.7613 5.1265 5.1265 5.1271 5.1271 5.4320 5.4320 5.4326 5.4326 k = 0.5000 0.5000-0.0000 ( 4812 PWs) bands (ev): -15.7990 -15.7990 -15.7990 -15.7990 -15.6039 -15.6039 -15.6039 -15.6039 -6.8014 -6.8014 -6.8014 -6.8014 -6.5838 -6.5838 -6.5838 -6.5838 -5.8276 -5.8276 -5.8276 -5.8276 -5.6498 -5.6498 -5.6498 -5.6498 -2.4253 -2.4253 -2.4253 -2.4253 -1.7612 -1.7612 -1.7612 -1.7612 5.1410 5.1410 5.1410 5.1410 5.4172 5.4172 5.4172 5.4172 k = 0.5000 0.5000-0.0000 ( 4812 PWs) bands (ev): -15.7990 -15.7990 -15.7990 -15.7990 -15.6039 -15.6039 -15.6039 -15.6039 -6.8014 -6.8014 -6.8014 -6.8014 -6.5838 -6.5838 -6.5838 -6.5838 -5.8276 -5.8276 -5.8276 -5.8276 -5.6498 -5.6498 -5.6498 -5.6498 -2.4253 -2.4253 -2.4253 -2.4253 -1.7612 -1.7612 -1.7612 -1.7612 5.1410 5.1410 5.1410 5.1410 5.4172 5.4172 5.4172 5.4172 k = 0.4886 0.4886-0.0000 ( 4812 PWs) bands (ev): -15.8004 -15.8004 -15.7988 -15.7988 -15.6038 -15.6038 -15.6030 -15.6030 -6.8023 -6.8018 -6.8014 -6.8012 -6.5840 -6.5838 -6.5820 -6.5817 -5.8303 -5.8295 -5.8279 -5.8276 -5.6502 -5.6498 -5.6486 -5.6477 -2.4257 -2.4256 -2.4252 -2.4250 -1.7616 -1.7614 -1.7612 -1.7611 5.1142 5.1148 5.1429 5.1430 5.4173 5.4174 5.4423 5.4431 k = 0.4773 0.4773-0.0000 ( 4804 PWs) bands (ev): -15.8046 -15.8046 -15.7979 -15.7979 -15.6033 -15.6033 -15.6001 -15.6001 -6.8042 -6.8033 -6.8013 -6.8008 -6.5842 -6.5838 -6.5764 -6.5759 -5.8372 -5.8358 -5.8283 -5.8278 -5.6509 -5.6502 -5.6442 -5.6426 -2.4268 -2.4266 -2.4247 -2.4242 -1.7625 -1.7620 -1.7609 -1.7608 5.0521 5.0530 5.1488 5.1489 5.4177 5.4179 5.5013 5.5025 k = 0.4659 0.4659-0.0000 ( 4814 PWs) bands (ev): -15.8112 -15.8112 -15.7965 -15.7965 -15.6026 -15.6026 -15.5956 -15.5956 -6.8072 -6.8059 -6.8010 -6.8003 -6.5846 -6.5839 -6.5673 -6.5665 -5.8477 -5.8457 -5.8291 -5.8283 -5.6521 -5.6510 -5.6373 -5.6351 -2.4285 -2.4282 -2.4237 -2.4230 -1.7639 -1.7632 -1.7605 -1.7603 4.9750 4.9760 5.1584 5.1586 5.4183 5.4185 5.5735 5.5749 k = 0.4545 0.4545-0.0000 ( 4810 PWs) bands (ev): -15.8199 -15.8199 -15.7946 -15.7946 -15.6015 -15.6015 -15.5898 -15.5898 -6.8108 -6.8091 -6.8005 -6.7996 -6.5850 -6.5842 -6.5549 -6.5540 -5.8609 -5.8585 -5.8300 -5.8290 -5.6536 -5.6521 -5.6287 -5.6260 -2.4308 -2.4304 -2.4223 -2.4213 -1.7657 -1.7648 -1.7599 -1.7596 4.8914 4.8924 5.1715 5.1718 5.4190 5.4192 5.6505 5.6520 k = 0.4432 0.4432-0.0000 ( 4806 PWs) bands (ev): -15.8304 -15.8304 -15.7921 -15.7921 -15.6002 -15.6002 -15.5831 -15.5831 -6.8148 -6.8128 -6.7999 -6.7987 -6.5857 -6.5845 -6.5397 -6.5386 -5.8761 -5.8734 -5.8311 -5.8299 -5.6554 -5.6537 -5.6190 -5.6160 -2.4335 -2.4331 -2.4205 -2.4193 -1.7681 -1.7669 -1.7590 -1.7586 4.8043 4.8053 5.1879 5.1882 5.4194 5.4196 5.7290 5.7306 k = 0.4318 0.4318-0.0000 ( 4820 PWs) bands (ev): -15.8424 -15.8424 -15.7892 -15.7892 -15.5986 -15.5986 -15.5757 -15.5757 -6.8189 -6.8167 -6.7991 -6.7978 -6.5865 -6.5851 -6.5220 -6.5209 -5.8926 -5.8897 -5.8325 -5.8310 -5.6577 -5.6557 -5.6089 -5.6056 -2.4367 -2.4362 -2.4183 -2.4168 -1.7708 -1.7695 -1.7580 -1.7575 4.7152 4.7162 5.2070 5.2073 5.4195 5.4198 5.8076 5.8093 k = 0.4205 0.4205-0.0000 ( 4824 PWs) bands (ev): -15.8555 -15.8555 -15.7856 -15.7856 -15.5967 -15.5967 -15.5679 -15.5679 -6.8231 -6.8207 -6.7981 -6.7966 -6.5874 -6.5859 -6.5022 -6.5010 -5.9100 -5.9070 -5.8339 -5.8323 -5.6604 -5.6581 -5.5986 -5.5951 -2.4401 -2.4396 -2.4156 -2.4139 -1.7740 -1.7725 -1.7567 -1.7562 4.6248 4.6257 5.2281 5.2286 5.4191 5.4194 5.8855 5.8872 k = 0.4091 0.4091-0.0000 ( 4817 PWs) bands (ev): -15.8695 -15.8695 -15.7816 -15.7816 -15.5945 -15.5945 -15.5599 -15.5599 -6.8271 -6.8246 -6.7970 -6.7953 -6.5886 -6.5868 -6.4804 -6.4792 -5.9278 -5.9248 -5.8355 -5.8337 -5.6634 -5.6608 -5.5884 -5.5848 -2.4436 -2.4430 -2.4125 -2.4106 -1.7776 -1.7758 -1.7551 -1.7546 4.5335 4.5343 5.2505 5.2510 5.4183 5.4186 5.9622 5.9639 k = 0.3977 0.3977-0.0000 ( 4817 PWs) bands (ev): -15.8843 -15.8843 -15.7771 -15.7771 -15.5921 -15.5921 -15.5519 -15.5519 -6.8310 -6.8283 -6.7957 -6.7939 -6.5900 -6.5880 -6.4571 -6.4559 -5.9458 -5.9427 -5.8373 -5.8352 -5.6668 -5.6640 -5.5786 -5.5748 -2.4471 -2.4464 -2.4090 -2.4069 -1.7814 -1.7795 -1.7533 -1.7528 4.4415 4.4423 5.2727 5.2733 5.4173 5.4176 6.0371 6.0388 k = 0.3864 0.3864-0.0000 ( 4827 PWs) bands (ev): -15.8996 -15.8996 -15.7721 -15.7721 -15.5895 -15.5895 -15.5441 -15.5441 -6.8347 -6.8319 -6.7944 -6.7924 -6.5918 -6.5896 -6.4325 -6.4313 -5.9635 -5.9604 -5.8391 -5.8368 -5.6707 -5.6676 -5.5692 -5.5654 -2.4503 -2.4497 -2.4052 -2.4029 -1.7857 -1.7835 -1.7512 -1.7506 4.3490 4.3498 5.2927 5.2936 5.4173 5.4176 6.1094 6.1110 k = 0.3750 0.3750-0.0000 ( 4825 PWs) bands (ev): -15.9154 -15.9154 -15.7666 -15.7666 -15.5867 -15.5866 -15.5364 -15.5364 -6.8381 -6.8353 -6.7931 -6.7909 -6.5939 -6.5915 -6.4067 -6.4056 -5.9807 -5.9776 -5.8409 -5.8385 -5.6748 -5.6716 -5.5604 -5.5565 -2.4533 -2.4526 -2.4010 -2.3985 -1.7901 -1.7878 -1.7488 -1.7482 4.2563 4.2570 5.3077 5.3088 5.4201 5.4205 6.1776 6.1792 k = 0.3636 0.3636-0.0000 ( 4813 PWs) bands (ev): -15.9315 -15.9315 -15.7607 -15.7607 -15.5836 -15.5836 -15.5290 -15.5290 -6.8414 -6.8385 -6.7918 -6.7895 -6.5965 -6.5938 -6.3801 -6.3789 -5.9970 -5.9940 -5.8427 -5.8401 -5.6793 -5.6759 -5.5521 -5.5482 -2.4556 -2.4549 -2.3963 -2.3937 -1.7949 -1.7924 -1.7460 -1.7454 4.1634 4.1641 5.3145 5.3158 5.4277 5.4283 6.2379 6.2392 k = 0.3523 0.3523-0.0000 ( 4821 PWs) bands (ev): -15.9478 -15.9478 -15.7543 -15.7543 -15.5804 -15.5804 -15.5219 -15.5219 -6.8445 -6.8417 -6.7907 -6.7883 -6.5995 -6.5967 -6.3528 -6.3517 -6.0122 -6.0092 -5.8446 -5.8418 -5.6841 -5.6805 -5.5445 -5.5406 -2.4573 -2.4566 -2.3914 -2.3885 -1.7999 -1.7972 -1.7429 -1.7422 4.0705 4.0711 5.3122 5.3136 5.4404 5.4410 6.2784 6.2790 k = 0.3409 0.3409-0.0000 ( 4833 PWs) bands (ev): -15.9643 -15.9643 -15.7476 -15.7476 -15.5770 -15.5770 -15.5152 -15.5152 -6.8475 -6.8447 -6.7898 -6.7874 -6.6032 -6.6002 -6.3251 -6.3240 -6.0258 -6.0230 -5.8463 -5.8433 -5.6891 -5.6855 -5.5375 -5.5336 -2.4582 -2.4574 -2.3861 -2.3830 -1.8051 -1.8023 -1.7393 -1.7386 3.9776 3.9782 5.3022 5.3037 5.4557 5.4562 6.2753 6.2760 k = 0.3295 0.3295-0.0000 ( 4825 PWs) bands (ev): -15.9808 -15.9808 -15.7405 -15.7404 -15.5735 -15.5735 -15.5088 -15.5088 -6.8505 -6.8477 -6.7893 -6.7869 -6.6075 -6.6043 -6.2973 -6.2962 -6.0376 -6.0348 -5.8479 -5.8447 -5.6944 -5.6906 -5.5312 -5.5273 -2.4581 -2.4573 -2.3804 -2.3772 -1.8106 -1.8076 -1.7353 -1.7346 3.8850 3.8855 5.2866 5.2881 5.4705 5.4710 6.2336 6.2348 k = 0.3182 0.3182-0.0000 ( 4833 PWs) bands (ev): -15.9974 -15.9974 -15.7330 -15.7330 -15.5699 -15.5699 -15.5029 -15.5029 -6.8533 -6.8506 -6.7894 -6.7869 -6.6126 -6.6093 -6.2697 -6.2686 -6.0470 -6.0444 -5.8493 -5.8460 -5.6998 -5.6960 -5.5256 -5.5218 -2.4568 -2.4560 -2.3743 -2.3710 -1.8163 -1.8132 -1.7308 -1.7302 3.7926 3.7931 5.2669 5.2684 5.4827 5.4831 6.1768 6.1782 k = 0.3068 0.3068-0.0000 ( 4825 PWs) bands (ev): -16.0138 -16.0138 -15.7251 -15.7251 -15.5661 -15.5661 -15.4974 -15.4974 -6.8562 -6.8535 -6.7901 -6.7876 -6.6184 -6.6150 -6.2428 -6.2415 -6.0537 -6.0512 -5.8504 -5.8470 -5.7053 -5.7014 -5.5207 -5.5168 -2.4542 -2.4534 -2.3680 -2.3645 -1.8222 -1.8190 -1.7259 -1.7253 3.7006 3.7011 5.2440 5.2455 5.4906 5.4911 6.1144 6.1157 k = 0.2955 0.2955-0.0000 ( 4829 PWs) bands (ev): -16.0301 -16.0301 -15.7170 -15.7170 -15.5624 -15.5624 -15.4924 -15.4923 -6.8590 -6.8564 -6.7915 -6.7890 -6.6252 -6.6217 -6.2170 -6.2155 -6.0572 -6.0548 -5.8513 -5.8477 -5.7108 -5.7069 -5.5164 -5.5126 -2.4503 -2.4495 -2.3613 -2.3577 -1.8284 -1.8250 -1.7205 -1.7199 3.6092 3.6096 5.2187 5.2202 5.4933 5.4938 6.0492 6.0506 k = 0.2841 0.2841-0.0000 ( 4841 PWs) bands (ev): -16.0463 -16.0463 -15.7087 -15.7086 -15.5585 -15.5585 -15.4877 -15.4877 -6.8619 -6.8594 -6.7937 -6.7912 -6.6329 -6.6294 -6.1931 -6.1912 -6.0570 -6.0546 -5.8518 -5.8479 -5.7163 -5.7124 -5.5128 -5.5090 -2.4450 -2.4442 -2.3542 -2.3506 -1.8348 -1.8313 -1.7146 -1.7140 3.5184 3.5188 5.1915 5.1930 5.4902 5.4907 5.9825 5.9839 k = 0.2727 0.2727-0.0000 ( 4839 PWs) bands (ev): -16.0622 -16.0622 -15.7000 -15.7000 -15.5547 -15.5547 -15.4835 -15.4835 -6.8648 -6.8624 -6.7969 -6.7944 -6.6416 -6.6381 -6.1716 -6.1692 -6.0526 -6.0499 -5.8517 -5.8477 -5.7216 -5.7178 -5.5098 -5.5061 -2.4381 -2.4373 -2.3468 -2.3431 -1.8415 -1.8379 -1.7082 -1.7077 3.4284 3.4288 5.1630 5.1644 5.4809 5.4815 5.9149 5.9163 k = 0.2614 0.2614-0.0000 ( 4843 PWs) bands (ev): -16.0778 -16.0778 -15.6912 -15.6912 -15.5508 -15.5508 -15.4797 -15.4797 -6.8677 -6.8654 -6.8009 -6.7984 -6.6513 -6.6478 -6.1529 -6.1500 -6.0438 -6.0408 -5.8510 -5.8468 -5.7267 -5.7229 -5.5075 -5.5039 -2.4296 -2.4289 -2.3391 -2.3353 -1.8484 -1.8447 -1.7014 -1.7009 3.3394 3.3397 5.1334 5.1348 5.4657 5.4664 5.8468 5.8481 k = 0.2500 0.2500-0.0000 ( 4839 PWs) bands (ev): -16.0931 -16.0931 -15.6821 -15.6821 -15.5470 -15.5470 -15.4764 -15.4764 -6.8706 -6.8684 -6.8058 -6.8034 -6.6620 -6.6584 -6.1368 -6.1335 -6.0311 -6.0277 -5.8495 -5.8451 -5.7315 -5.7278 -5.5059 -5.5022 -2.4196 -2.4188 -2.3311 -2.3271 -1.8556 -1.8518 -1.6941 -1.6936 3.2514 3.2517 5.1032 5.1046 5.4449 5.4456 5.7785 5.7798 k = 0.2386 0.2386-0.0000 ( 4835 PWs) bands (ev): -16.1080 -16.1080 -15.6730 -15.6729 -15.5432 -15.5432 -15.4735 -15.4735 -6.8736 -6.8715 -6.8116 -6.8092 -6.6735 -6.6700 -6.1226 -6.1190 -6.0155 -6.0119 -5.8469 -5.8423 -5.7359 -5.7323 -5.5048 -5.5013 -2.4080 -2.4072 -2.3227 -2.3187 -1.8631 -1.8593 -1.6864 -1.6860 3.1647 3.1649 5.0728 5.0742 5.4191 5.4199 5.7103 5.7115 k = 0.2273 0.2273-0.0000 ( 4827 PWs) bands (ev): -16.1225 -16.1225 -15.6636 -15.6636 -15.5395 -15.5395 -15.4709 -15.4709 -6.8766 -6.8746 -6.8182 -6.8159 -6.6859 -6.6825 -6.1092 -6.1056 -5.9987 -5.9950 -5.8429 -5.8382 -5.7398 -5.7362 -5.5045 -5.5009 -2.3948 -2.3941 -2.3140 -2.3099 -1.8709 -1.8670 -1.6784 -1.6779 3.0794 3.0796 5.0425 5.0439 5.3890 5.3899 5.6425 5.6437 k = 0.2159 0.2159-0.0000 ( 4823 PWs) bands (ev): -16.1365 -16.1365 -15.6543 -15.6543 -15.5359 -15.5359 -15.4688 -15.4688 -6.8796 -6.8777 -6.8255 -6.8232 -6.6989 -6.6956 -6.0960 -6.0925 -5.9821 -5.9784 -5.8373 -5.8324 -5.7430 -5.7396 -5.5047 -5.5013 -2.3802 -2.3795 -2.3049 -2.3008 -1.8790 -1.8750 -1.6700 -1.6696 2.9957 2.9959 5.0127 5.0140 5.3554 5.3563 5.5753 5.5765 k = 0.2045 0.2045-0.0000 ( 4829 PWs) bands (ev): -16.1500 -16.1500 -15.6448 -15.6448 -15.5324 -15.5324 -15.4671 -15.4671 -6.8826 -6.8808 -6.8334 -6.8311 -6.7126 -6.7094 -6.0826 -6.0791 -5.9668 -5.9632 -5.8296 -5.8248 -5.7456 -5.7423 -5.5057 -5.5022 -2.3642 -2.3635 -2.2955 -2.2914 -1.8874 -1.8833 -1.6615 -1.6611 2.9139 2.9140 4.9835 4.9849 5.3191 5.3200 5.5092 5.5103 k = 0.1932 0.1932-0.0000 ( 4827 PWs) bands (ev): -16.1630 -16.1630 -15.6354 -15.6354 -15.5291 -15.5290 -15.4657 -15.4657 -6.8856 -6.8839 -6.8417 -6.8395 -6.7267 -6.7235 -6.0688 -6.0654 -5.9537 -5.9503 -5.8199 -5.8152 -5.7472 -5.7440 -5.5072 -5.5039 -2.3470 -2.3462 -2.2858 -2.2816 -1.8961 -1.8920 -1.6528 -1.6524 2.8340 2.8342 4.9553 4.9566 5.2807 5.2816 5.4444 5.4455 k = 0.1818 0.1818-0.0000 ( 4827 PWs) bands (ev): -16.1755 -16.1755 -15.6259 -15.6259 -15.5258 -15.5258 -15.4648 -15.4648 -6.8886 -6.8870 -6.8502 -6.8481 -6.7412 -6.7380 -6.0545 -6.0512 -5.9429 -5.9398 -5.8082 -5.8038 -5.7478 -5.7447 -5.5094 -5.5061 -2.3286 -2.3278 -2.2758 -2.2715 -1.9052 -1.9010 -1.6439 -1.6436 2.7565 2.7567 4.9283 4.9296 5.2409 5.2418 5.3813 5.3824 k = 0.1705 0.1705-0.0000 ( 4831 PWs) bands (ev): -16.1873 -16.1873 -15.6165 -15.6165 -15.5228 -15.5228 -15.4642 -15.4642 -6.8915 -6.8900 -6.8590 -6.8568 -6.7558 -6.7527 -6.0400 -6.0368 -5.9345 -5.9318 -5.7951 -5.7911 -5.7471 -5.7441 -5.5123 -5.5090 -2.3094 -2.3085 -2.2654 -2.2611 -1.9145 -1.9103 -1.6351 -1.6348 2.6815 2.6817 4.9026 4.9039 5.2002 5.2012 5.3203 5.3212 k = 0.1591 0.1591-0.0000 ( 4827 PWs) bands (ev): -16.1985 -16.1985 -15.6072 -15.6072 -15.5199 -15.5199 -15.4640 -15.4640 -6.8943 -6.8930 -6.8676 -6.8655 -6.7704 -6.7674 -6.0254 -6.0223 -5.9282 -5.9258 -5.7816 -5.7781 -5.7444 -5.7417 -5.5158 -5.5126 -2.2894 -2.2884 -2.2547 -2.2504 -1.9242 -1.9200 -1.6263 -1.6261 2.6094 2.6095 4.8786 4.8799 5.1593 5.1602 5.2616 5.2625 k = 0.1477 0.1477-0.0000 ( 4829 PWs) bands (ev): -16.2091 -16.2091 -15.5980 -15.5980 -15.5172 -15.5172 -15.4642 -15.4642 -6.8971 -6.8959 -6.8761 -6.8741 -6.7850 -6.7821 -6.0109 -6.0080 -5.9235 -5.9214 -5.7689 -5.7663 -5.7389 -5.7368 -5.5200 -5.5168 -2.2691 -2.2679 -2.2436 -2.2394 -1.9342 -1.9299 -1.6178 -1.6175 2.5403 2.5403 4.8564 4.8576 5.1184 5.1193 5.2056 5.2065 k = 0.1364 0.1364-0.0000 ( 4837 PWs) bands (ev): -16.2190 -16.2190 -15.5889 -15.5889 -15.5147 -15.5147 -15.4647 -15.4647 -6.8998 -6.8987 -6.8843 -6.8823 -6.7993 -6.7965 -5.9969 -5.9941 -5.9201 -5.9183 -5.7583 -5.7566 -5.7300 -5.7287 -5.5249 -5.5218 -2.2489 -2.2471 -2.2320 -2.2280 -1.9445 -1.9402 -1.6094 -1.6092 2.4745 2.4746 4.8360 4.8372 5.0781 5.0789 5.1527 5.1536 k = 0.1250 0.1250-0.0000 ( 4843 PWs) bands (ev): -16.2282 -16.2282 -15.5801 -15.5800 -15.5124 -15.5124 -15.4656 -15.4656 -6.9024 -6.9014 -6.8919 -6.8900 -6.8133 -6.8106 -5.9835 -5.9809 -5.9176 -5.9161 -5.7497 -5.7487 -5.7184 -5.7175 -5.5304 -5.5273 -2.2296 -2.2266 -2.2195 -2.2158 -1.9551 -1.9507 -1.6015 -1.6013 2.4125 2.4126 4.8178 4.8190 5.0385 5.0393 5.1032 5.1040 k = 0.1136 0.1136-0.0000 ( 4839 PWs) bands (ev): -16.2366 -16.2366 -15.5714 -15.5713 -15.5103 -15.5103 -15.4668 -15.4668 -6.9049 -6.9040 -6.8988 -6.8971 -6.8269 -6.8242 -5.9709 -5.9686 -5.9158 -5.9145 -5.7421 -5.7411 -5.7058 -5.7050 -5.5366 -5.5336 -2.2133 -2.2082 -2.2043 -2.2013 -1.9660 -1.9616 -1.5939 -1.5938 2.3544 2.3545 4.8018 4.8029 5.0001 5.0008 5.0572 5.0580 k = 0.1023 0.1023-0.0000 ( 4837 PWs) bands (ev): -16.2444 -16.2444 -15.5629 -15.5629 -15.5084 -15.5084 -15.4685 -15.4685 -6.9078 -6.9065 -6.9044 -6.9035 -6.8399 -6.8373 -5.9595 -5.9573 -5.9146 -5.9134 -5.7341 -5.7331 -5.6932 -5.6924 -5.5435 -5.5405 -2.1999 -2.1948 -2.1853 -2.1836 -1.9771 -1.9727 -1.5868 -1.5867 2.3007 2.3007 4.7881 4.7892 4.9634 4.9640 5.0150 5.0158 k = 0.0909 0.0909-0.0000 ( 4843 PWs) bands (ev): -16.2513 -16.2513 -15.5547 -15.5547 -15.5067 -15.5067 -15.4705 -15.4705 -6.9121 -6.9093 -6.9087 -6.9076 -6.8523 -6.8497 -5.9492 -5.9473 -5.9137 -5.9127 -5.7255 -5.7243 -5.6812 -5.6805 -5.5510 -5.5482 -2.1874 -2.1824 -2.1665 -2.1654 -1.9885 -1.9840 -1.5804 -1.5803 2.2516 2.2516 4.7768 4.7780 4.9288 4.9293 4.9764 4.9772 k = 0.0795 0.0795-0.0000 ( 4839 PWs) bands (ev): -16.2575 -16.2575 -15.5467 -15.5467 -15.5052 -15.5052 -15.4729 -15.4729 -6.9164 -6.9139 -6.9107 -6.9098 -6.8639 -6.8614 -5.9402 -5.9385 -5.9131 -5.9122 -5.7158 -5.7145 -5.6702 -5.6696 -5.5592 -5.5564 -2.1749 -2.1700 -2.1489 -2.1481 -2.0001 -1.9956 -1.5745 -1.5745 2.2073 2.2074 4.7681 4.7692 4.8968 4.8972 4.9413 4.9421 k = 0.0682 0.0682-0.0000 ( 4845 PWs) bands (ev): -16.2629 -16.2629 -15.5391 -15.5391 -15.5040 -15.5040 -15.4756 -15.4756 -6.9200 -6.9175 -6.9123 -6.9116 -6.8746 -6.8722 -5.9325 -5.9311 -5.9127 -5.9119 -5.7054 -5.7040 -5.6604 -5.6599 -5.5681 -5.5654 -2.1624 -2.1575 -2.1328 -2.1322 -2.0119 -2.0074 -1.5694 -1.5693 2.1683 2.1683 4.7620 4.7631 4.8681 4.8684 4.9096 4.9104 k = 0.0568 0.0568-0.0000 ( 4847 PWs) bands (ev): -16.2674 -16.2674 -15.5318 -15.5318 -15.5029 -15.5029 -15.4788 -15.4788 -6.9226 -6.9201 -6.9138 -6.9131 -6.8845 -6.8821 -5.9262 -5.9250 -5.9125 -5.9118 -5.6942 -5.6926 -5.6520 -5.6515 -5.5776 -5.5750 -2.1499 -2.1450 -2.1186 -2.1180 -2.0239 -2.0194 -1.5650 -1.5649 2.1348 2.1348 4.7586 4.7597 4.8431 4.8433 4.8810 4.8819 k = 0.0455 0.0455-0.0000 ( 4851 PWs) bands (ev): -16.2712 -16.2712 -15.5248 -15.5248 -15.5020 -15.5020 -15.4823 -15.4823 -6.9241 -6.9216 -6.9149 -6.9144 -6.8933 -6.8911 -5.9210 -5.9201 -5.9123 -5.9118 -5.6825 -5.6807 -5.6449 -5.6446 -5.5877 -5.5852 -2.1373 -2.1324 -2.1066 -2.1060 -2.0361 -2.0316 -1.5614 -1.5613 2.1070 2.1070 4.7579 4.7590 4.8222 4.8223 4.8556 4.8565 k = 0.0341 0.0341-0.0000 ( 4851 PWs) bands (ev): -16.2741 -16.2741 -15.5182 -15.5182 -15.5013 -15.5013 -15.4863 -15.4863 -6.9244 -6.9220 -6.9159 -6.9154 -6.9011 -6.8989 -5.9171 -5.9164 -5.9122 -5.9118 -5.6703 -5.6685 -5.6394 -5.6392 -5.5984 -5.5959 -2.1247 -2.1197 -2.0970 -2.0963 -2.0483 -2.0440 -1.5585 -1.5585 2.0851 2.0851 4.7600 4.7611 4.8056 4.8057 4.8331 4.8340 k = 0.0227 0.0227-0.0000 ( 4853 PWs) bands (ev): -16.2762 -16.2762 -15.5119 -15.5119 -15.5009 -15.5009 -15.4906 -15.4906 -6.9237 -6.9211 -6.9167 -6.9160 -6.9077 -6.9057 -5.9143 -5.9139 -5.9121 -5.9119 -5.6580 -5.6560 -5.6354 -5.6353 -5.6095 -5.6072 -2.1121 -2.1070 -2.0900 -2.0892 -2.0607 -2.0564 -1.5565 -1.5565 2.0694 2.0694 4.7650 4.7660 4.7936 4.7937 4.8137 4.8146 k = 0.0114 0.0114-0.0000 ( 4845 PWs) bands (ev): -16.2775 -16.2775 -15.5060 -15.5060 -15.5006 -15.5006 -15.4953 -15.4953 -6.9218 -6.9190 -6.9174 -6.9163 -6.9130 -6.9113 -5.9126 -5.9124 -5.9120 -5.9119 -5.6457 -5.6434 -5.6331 -5.6328 -5.6210 -5.6189 -2.0997 -2.0943 -2.0862 -2.0846 -2.0728 -2.0690 -1.5552 -1.5552 2.0599 2.0599 4.7728 4.7738 4.7864 4.7864 4.7972 4.7981 k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -16.2779 -16.2779 -15.5004 -15.5004 -15.5004 -15.5004 -15.5004 -15.5004 -6.9191 -6.9191 -6.9157 -6.9157 -6.9157 -6.9157 -5.9119 -5.9119 -5.9119 -5.9119 -5.6342 -5.6342 -5.6310 -5.6310 -5.6310 -5.6310 -2.0885 -2.0885 -2.0816 -2.0816 -2.0816 -2.0816 -1.5548 -1.5548 2.0567 2.0567 4.7831 4.7831 4.7845 4.7845 4.7845 4.7845 k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -16.2779 -16.2779 -15.5004 -15.5004 -15.5004 -15.5004 -15.5004 -15.5004 -6.9191 -6.9191 -6.9157 -6.9157 -6.9157 -6.9157 -5.9119 -5.9119 -5.9119 -5.9119 -5.6342 -5.6342 -5.6310 -5.6310 -5.6310 -5.6310 -2.0885 -2.0885 -2.0816 -2.0816 -2.0816 -2.0816 -1.5548 -1.5548 2.0567 2.0567 4.7831 4.7831 4.7845 4.7845 4.7845 4.7845 k = 0.0094 0.0094 0.0094 ( 4831 PWs) bands (ev): -16.2775 -16.2775 -15.5060 -15.5060 -15.5006 -15.5006 -15.4952 -15.4952 -6.9218 -6.9191 -6.9174 -6.9163 -6.9129 -6.9112 -5.9123 -5.9123 -5.9121 -5.9121 -5.6457 -5.6435 -5.6333 -5.6330 -5.6207 -5.6186 -2.0998 -2.0945 -2.0863 -2.0847 -2.0725 -2.0687 -1.5552 -1.5552 2.0600 2.0600 4.7726 4.7737 4.7865 4.7865 4.7974 4.7983 k = 0.0189 0.0189 0.0189 ( 4861 PWs) bands (ev): -16.2762 -16.2762 -15.5120 -15.5120 -15.5011 -15.5011 -15.4904 -15.4904 -6.9236 -6.9211 -6.9168 -6.9161 -6.9075 -6.9055 -5.9135 -5.9133 -5.9129 -5.9128 -5.6580 -5.6560 -5.6363 -5.6362 -5.6089 -5.6065 -2.1124 -2.1073 -2.0906 -2.0896 -2.0601 -2.0558 -1.5565 -1.5565 2.0698 2.0698 4.7648 4.7658 4.7940 4.7940 4.8143 4.8152 k = 0.0283 0.0283 0.0283 ( 4861 PWs) bands (ev): -16.2740 -16.2740 -15.5182 -15.5182 -15.5018 -15.5018 -15.4859 -15.4859 -6.9242 -6.9218 -6.9162 -6.9157 -6.9007 -6.8985 -5.9154 -5.9149 -5.9141 -5.9137 -5.6698 -5.6680 -5.6413 -5.6413 -5.5972 -5.5947 -2.1249 -2.1200 -2.0981 -2.0974 -2.0474 -2.0430 -1.5586 -1.5586 2.0861 2.0861 4.7599 4.7609 4.8064 4.8065 4.8342 4.8350 k = 0.0377 0.0377 0.0377 ( 4855 PWs) bands (ev): -16.2710 -16.2710 -15.5247 -15.5247 -15.5028 -15.5028 -15.4819 -15.4819 -6.9236 -6.9211 -6.9155 -6.9150 -6.8927 -6.8904 -5.9184 -5.9176 -5.9154 -5.9148 -5.6810 -5.6795 -5.6484 -5.6483 -5.5859 -5.5833 -2.1374 -2.1325 -2.1086 -2.1079 -2.0347 -2.0302 -1.5616 -1.5615 2.1086 2.1086 4.7579 4.7589 4.8237 4.8238 4.8570 4.8579 k = 0.0472 0.0472 0.0472 ( 4855 PWs) bands (ev): -16.2671 -16.2671 -15.5315 -15.5315 -15.5042 -15.5042 -15.4782 -15.4782 -6.9217 -6.9192 -6.9146 -6.9141 -6.8836 -6.8812 -5.9226 -5.9216 -5.9168 -5.9161 -5.6914 -5.6900 -5.6575 -5.6574 -5.5751 -5.5724 -2.1498 -2.1449 -2.1217 -2.1210 -2.0221 -2.0176 -1.5653 -1.5653 2.1373 2.1373 4.7587 4.7598 4.8457 4.8459 4.8828 4.8837 k = 0.0566 0.0566 0.0566 ( 4854 PWs) bands (ev): -16.2624 -16.2624 -15.5385 -15.5385 -15.5058 -15.5058 -15.4751 -15.4751 -6.9187 -6.9161 -6.9136 -6.9129 -6.8736 -6.8711 -5.9282 -5.9270 -5.9183 -5.9175 -5.7006 -5.6994 -5.6686 -5.6684 -5.5648 -5.5620 -2.1620 -2.1570 -2.1371 -2.1363 -2.0096 -2.0050 -1.5699 -1.5698 2.1718 2.1718 4.7624 4.7635 4.8724 4.8727 4.9115 4.9123 k = 0.0660 0.0660 0.0660 ( 4845 PWs) bands (ev): -16.2568 -16.2568 -15.5457 -15.5456 -15.5076 -15.5076 -15.4723 -15.4723 -6.9149 -6.9124 -6.9117 -6.9111 -6.8627 -6.8602 -5.9354 -5.9338 -5.9199 -5.9189 -5.7083 -5.7073 -5.6816 -5.6815 -5.5551 -5.5522 -2.1739 -2.1689 -2.1546 -2.1537 -1.9972 -1.9926 -1.5751 -1.5751 2.2119 2.2119 4.7687 4.7698 4.9036 4.9039 4.9430 4.9438 k = 0.0755 0.0755 0.0755 ( 4845 PWs) bands (ev): -16.2505 -16.2505 -15.5530 -15.5530 -15.5098 -15.5098 -15.4700 -15.4700 -6.9119 -6.9113 -6.9073 -6.9062 -6.8511 -6.8485 -5.9440 -5.9423 -5.9214 -5.9203 -5.7146 -5.7137 -5.6966 -5.6965 -5.5459 -5.5429 -2.1858 -2.1805 -2.1737 -2.1725 -1.9850 -1.9804 -1.5811 -1.5810 2.2573 2.2573 4.7777 4.7788 4.9390 4.9394 4.9772 4.9779 k = 0.0849 0.0849 0.0849 ( 4836 PWs) bands (ev): -16.2433 -16.2433 -15.5606 -15.5605 -15.5122 -15.5122 -15.4682 -15.4682 -6.9102 -6.9100 -6.9012 -6.8997 -6.8388 -6.8362 -5.9542 -5.9523 -5.9227 -5.9216 -5.7196 -5.7183 -5.7135 -5.7131 -5.5372 -5.5342 -2.1983 -2.1942 -2.1918 -2.1916 -1.9730 -1.9684 -1.5877 -1.5876 2.3075 2.3076 4.7891 4.7903 4.9785 4.9789 5.0139 5.0146 k = 0.0943 0.0943 0.0943 ( 4827 PWs) bands (ev): -16.2353 -16.2353 -15.5682 -15.5682 -15.5148 -15.5148 -15.4669 -15.4669 -6.9088 -6.9088 -6.8939 -6.8922 -6.8261 -6.8234 -5.9656 -5.9635 -5.9239 -5.9227 -5.7333 -5.7324 -5.7212 -5.7212 -5.5290 -5.5260 -2.2162 -2.2156 -2.2061 -2.2027 -1.9612 -1.9566 -1.5949 -1.5948 2.3624 2.3624 4.8030 4.8041 5.0219 5.0223 5.0530 5.0537 k = 0.1038 0.1038 0.1038 ( 4827 PWs) bands (ev): -16.2266 -16.2266 -15.5759 -15.5759 -15.5177 -15.5177 -15.4661 -15.4661 -6.9076 -6.9076 -6.8856 -6.8839 -6.8131 -6.8104 -5.9781 -5.9759 -5.9248 -5.9235 -5.7540 -5.7533 -5.7227 -5.7225 -5.5214 -5.5182 -2.2377 -2.2377 -2.2171 -2.2132 -1.9496 -1.9451 -1.6026 -1.6025 2.4214 2.4215 4.8190 4.8202 5.0687 5.0692 5.0944 5.0951 k = 0.1132 0.1132 0.1132 ( 4833 PWs) bands (ev): -16.2172 -16.2172 -15.5837 -15.5837 -15.5208 -15.5208 -15.4657 -15.4657 -6.9064 -6.9064 -6.8768 -6.8750 -6.8000 -6.7972 -5.9913 -5.9890 -5.9254 -5.9240 -5.7767 -5.7761 -5.7226 -5.7224 -5.5141 -5.5110 -2.2600 -2.2598 -2.2273 -2.2233 -1.9383 -1.9338 -1.6107 -1.6106 2.4843 2.4843 4.8372 4.8384 5.1189 5.1193 5.1378 5.1384 k = 0.1226 0.1226 0.1226 ( 4833 PWs) bands (ev): -16.2070 -16.2070 -15.5916 -15.5916 -15.5242 -15.5241 -15.4658 -15.4658 -6.9054 -6.9053 -6.8674 -6.8657 -6.7870 -6.7842 -6.0047 -6.0023 -5.9254 -5.9240 -5.8013 -5.8006 -5.7211 -5.7209 -5.5073 -5.5041 -2.2823 -2.2819 -2.2370 -2.2329 -1.9273 -1.9228 -1.6191 -1.6190 2.5506 2.5507 4.8573 4.8585 5.1719 5.1723 5.1829 5.1836 k = 0.1321 0.1321 0.1321 ( 4836 PWs) bands (ev): -16.1962 -16.1962 -15.5994 -15.5994 -15.5277 -15.5277 -15.4664 -15.4664 -6.9046 -6.9044 -6.8579 -6.8561 -6.7742 -6.7714 -6.0180 -6.0156 -5.9249 -5.9235 -5.8277 -5.8270 -5.7184 -5.7182 -5.5009 -5.4976 -2.3042 -2.3037 -2.2460 -2.2420 -1.9166 -1.9121 -1.6278 -1.6277 2.6200 2.6201 4.8792 4.8804 5.2274 5.2277 5.2297 5.2302 k = 0.1415 0.1415 0.1415 ( 4824 PWs) bands (ev): -16.1847 -16.1847 -15.6072 -15.6072 -15.5314 -15.5314 -15.4675 -15.4675 -6.9039 -6.9038 -6.8483 -6.8466 -6.7619 -6.7590 -6.0307 -6.0283 -5.9236 -5.9222 -5.8557 -5.8551 -5.7147 -5.7145 -5.4947 -5.4915 -2.3253 -2.3249 -2.2546 -2.2505 -1.9061 -1.9017 -1.6367 -1.6366 2.6921 2.6922 4.9027 4.9039 5.2773 5.2780 5.2850 5.2855 k = 0.1509 0.1509 0.1509 ( 4830 PWs) bands (ev): -16.1726 -16.1725 -15.6150 -15.6150 -15.5353 -15.5353 -15.4691 -15.4691 -6.9035 -6.9033 -6.8390 -6.8373 -6.7503 -6.7474 -6.0425 -6.0400 -5.9215 -5.9201 -5.8855 -5.8848 -5.7102 -5.7099 -5.4889 -5.4856 -2.3456 -2.3451 -2.2625 -2.2585 -1.8959 -1.8916 -1.6456 -1.6455 2.7666 2.7666 4.9276 4.9287 5.3259 5.3265 5.3442 5.3446 k = 0.1604 0.1604 0.1604 ( 4836 PWs) bands (ev): -16.1598 -16.1598 -15.6227 -15.6227 -15.5394 -15.5394 -15.4711 -15.4711 -6.9034 -6.9032 -6.8304 -6.8287 -6.7396 -6.7367 -6.0528 -6.0503 -5.9184 -5.9182 -5.9169 -5.9149 -5.7049 -5.7046 -5.4833 -5.4800 -2.3646 -2.3640 -2.2699 -2.2659 -1.8861 -1.8818 -1.6545 -1.6545 2.8430 2.8431 4.9536 4.9547 5.3747 5.3754 5.4043 5.4047 k = 0.1698 0.1698 0.1698 ( 4836 PWs) bands (ev): -16.1466 -16.1466 -15.6303 -15.6302 -15.5436 -15.5436 -15.4736 -15.4736 -6.9035 -6.9033 -6.8226 -6.8210 -6.7300 -6.7271 -6.0612 -6.0587 -5.9498 -5.9492 -5.9140 -5.9126 -5.6990 -5.6986 -5.4780 -5.4747 -2.3822 -2.3816 -2.2766 -2.2727 -1.8766 -1.8723 -1.6634 -1.6634 2.9211 2.9211 4.9805 4.9816 5.4234 5.4240 5.4648 5.4651 k = 0.1792 0.1792 0.1792 ( 4842 PWs) bands (ev): -16.1328 -16.1328 -15.6377 -15.6377 -15.5479 -15.5479 -15.4765 -15.4765 -6.9040 -6.9038 -6.8161 -6.8144 -6.7218 -6.7189 -6.0674 -6.0649 -5.9840 -5.9834 -5.9084 -5.9070 -5.6925 -5.6920 -5.4728 -5.4695 -2.3981 -2.3975 -2.2826 -2.2788 -1.8674 -1.8632 -1.6722 -1.6721 3.0005 3.0005 5.0080 5.0091 5.4711 5.4717 5.5247 5.5250 k = 0.1887 0.1887 0.1887 ( 4836 PWs) bands (ev): -16.1185 -16.1185 -15.6450 -15.6450 -15.5524 -15.5523 -15.4799 -15.4799 -6.9049 -6.9047 -6.8110 -6.8094 -6.7150 -6.7121 -6.0709 -6.0684 -6.0196 -6.0189 -5.9014 -5.9001 -5.6854 -5.6849 -5.4678 -5.4645 -2.4123 -2.4116 -2.2880 -2.2841 -1.8586 -1.8545 -1.6807 -1.6807 3.0809 3.0809 5.0359 5.0370 5.5171 5.5177 5.5830 5.5832 k = 0.1981 0.1981 0.1981 ( 4836 PWs) bands (ev): -16.1038 -16.1038 -15.6521 -15.6521 -15.5569 -15.5569 -15.4836 -15.4836 -6.9062 -6.9060 -6.8077 -6.8061 -6.7098 -6.7070 -6.0716 -6.0690 -6.0562 -6.0557 -5.8928 -5.8916 -5.6780 -5.6774 -5.4630 -5.4597 -2.4244 -2.4238 -2.2926 -2.2888 -1.8501 -1.8461 -1.6891 -1.6891 3.1619 3.1619 5.0638 5.0648 5.5605 5.5611 5.6383 5.6384 k = 0.2075 0.2075 0.2075 ( 4836 PWs) bands (ev): -16.0887 -16.0887 -15.6590 -15.6590 -15.5615 -15.5615 -15.4878 -15.4878 -6.9079 -6.9076 -6.8064 -6.8048 -6.7064 -6.7037 -6.0943 -6.0935 -6.0688 -6.0664 -5.8827 -5.8815 -5.6702 -5.6695 -5.4583 -5.4550 -2.4346 -2.4339 -2.2964 -2.2928 -1.8421 -1.8381 -1.6973 -1.6972 3.2432 3.2433 5.0913 5.0922 5.5999 5.6006 5.6889 5.6890 k = 0.2170 0.2170 0.2170 ( 4839 PWs) bands (ev): -16.0733 -16.0733 -15.6656 -15.6656 -15.5662 -15.5662 -15.4924 -15.4924 -6.9100 -6.9097 -6.8070 -6.8055 -6.7049 -6.7022 -6.1330 -6.1322 -6.0631 -6.0607 -5.8709 -5.8699 -5.6620 -5.6613 -5.4537 -5.4504 -2.4425 -2.4418 -2.2995 -2.2959 -1.8345 -1.8305 -1.7051 -1.7050 3.3246 3.3247 5.1180 5.1190 5.6341 5.6348 5.7327 5.7330 k = 0.2264 0.2264 0.2264 ( 4845 PWs) bands (ev): -16.0576 -16.0576 -15.6720 -15.6720 -15.5710 -15.5709 -15.4973 -15.4973 -6.9125 -6.9123 -6.8098 -6.8082 -6.7052 -6.7026 -6.1726 -6.1718 -6.0540 -6.0516 -5.8575 -5.8567 -5.6536 -5.6528 -5.4493 -5.4460 -2.4483 -2.4476 -2.3018 -2.2983 -1.8273 -1.8234 -1.7127 -1.7126 3.4057 3.4058 5.1436 5.1445 5.6614 5.6621 5.7673 5.7678 k = 0.2358 0.2358 0.2358 ( 4839 PWs) bands (ev): -16.0416 -16.0416 -15.6782 -15.6782 -15.5757 -15.5757 -15.5026 -15.5025 -6.9155 -6.9152 -6.8145 -6.8130 -6.7073 -6.7048 -6.2128 -6.2120 -6.0416 -6.0392 -5.8426 -5.8419 -5.6449 -5.6440 -5.4450 -5.4417 -2.4519 -2.4511 -2.3033 -2.2998 -1.8206 -1.8168 -1.7200 -1.7198 3.4863 3.4864 5.1677 5.1685 5.6800 5.6808 5.7905 5.7912 k = 0.2453 0.2453 0.2453 ( 4842 PWs) bands (ev): -16.0254 -16.0254 -15.6840 -15.6840 -15.5805 -15.5805 -15.5081 -15.5081 -6.9189 -6.9186 -6.8211 -6.8196 -6.7113 -6.7088 -6.2535 -6.2527 -6.0262 -6.0238 -5.8262 -5.8256 -5.6361 -5.6351 -5.4408 -5.4376 -2.4531 -2.4523 -2.3039 -2.3005 -1.8144 -1.8107 -1.7271 -1.7268 3.5661 3.5662 5.1896 5.1904 5.6881 5.6890 5.8004 5.8013 k = 0.2547 0.2547 0.2547 ( 4836 PWs) bands (ev): -16.0091 -16.0091 -15.6895 -15.6895 -15.5853 -15.5853 -15.5140 -15.5140 -6.9227 -6.9224 -6.8293 -6.8278 -6.7169 -6.7146 -6.2946 -6.2938 -6.0079 -6.0055 -5.8084 -5.8080 -5.6271 -5.6260 -5.4368 -5.4336 -2.4521 -2.4513 -2.3036 -2.3002 -1.8087 -1.8052 -1.7338 -1.7335 3.6449 3.6449 5.2091 5.2099 5.6846 5.6856 5.7963 5.7974 k = 0.2642 0.2642 0.2642 ( 4827 PWs) bands (ev): -15.9926 -15.9926 -15.6947 -15.6947 -15.5901 -15.5901 -15.5202 -15.5202 -6.9268 -6.9265 -6.8390 -6.8375 -6.7242 -6.7219 -6.3359 -6.3351 -5.9871 -5.9847 -5.7895 -5.7892 -5.6179 -5.6168 -5.4329 -5.4297 -2.4489 -2.4480 -2.3024 -2.2991 -1.8037 -1.8002 -1.7403 -1.7399 3.7223 3.7224 5.2257 5.2264 5.6690 5.6699 5.7788 5.7801 k = 0.2736 0.2736 0.2736 ( 4827 PWs) bands (ev): -15.9762 -15.9762 -15.6996 -15.6996 -15.5949 -15.5948 -15.5267 -15.5266 -6.9313 -6.9310 -6.8498 -6.8484 -6.7329 -6.7307 -6.3772 -6.3764 -5.9641 -5.9616 -5.7695 -5.7694 -5.6087 -5.6075 -5.4292 -5.4260 -2.4436 -2.4426 -2.3002 -2.2971 -1.7992 -1.7959 -1.7466 -1.7462 3.7981 3.7982 5.2389 5.2395 5.6415 5.6425 5.7499 5.7512 k = 0.2830 0.2830 0.2830 ( 4833 PWs) bands (ev): -15.9597 -15.9597 -15.7041 -15.7041 -15.5996 -15.5996 -15.5333 -15.5333 -6.9362 -6.9358 -6.8616 -6.8601 -6.7429 -6.7408 -6.4184 -6.4176 -5.9391 -5.9366 -5.7487 -5.7486 -5.5995 -5.5982 -5.4257 -5.4225 -2.4361 -2.4352 -2.2972 -2.2941 -1.7955 -1.7922 -1.7527 -1.7522 3.8721 3.8722 5.2484 5.2490 5.6036 5.6046 5.7116 5.7130 k = 0.2925 0.2925 0.2925 ( 4833 PWs) bands (ev): -15.9433 -15.9433 -15.7082 -15.7082 -15.6043 -15.6043 -15.5402 -15.5402 -6.9414 -6.9410 -6.8739 -6.8725 -6.7541 -6.7521 -6.4593 -6.4585 -5.9125 -5.9100 -5.7273 -5.7271 -5.5902 -5.5888 -5.4223 -5.4192 -2.4267 -2.4257 -2.2931 -2.2901 -1.7925 -1.7893 -1.7587 -1.7582 3.9441 3.9442 5.2538 5.2543 5.5573 5.5583 5.6663 5.6677 k = 0.3019 0.3019 0.3019 ( 4836 PWs) bands (ev): -15.9271 -15.9271 -15.7119 -15.7119 -15.6089 -15.6089 -15.5473 -15.5473 -6.9468 -6.9464 -6.8867 -6.8854 -6.7663 -6.7644 -6.4998 -6.4990 -5.8846 -5.8821 -5.7055 -5.7051 -5.5809 -5.5794 -5.4192 -5.4161 -2.4153 -2.4143 -2.2881 -2.2852 -1.7904 -1.7873 -1.7647 -1.7640 4.0138 4.0140 5.2550 5.2554 5.5045 5.5055 5.6158 5.6172 k = 0.3113 0.3113 0.3113 ( 4833 PWs) bands (ev): -15.9110 -15.9110 -15.7152 -15.7152 -15.6134 -15.6134 -15.5545 -15.5545 -6.9523 -6.9519 -6.8997 -6.8984 -6.7793 -6.7775 -6.5396 -6.5388 -5.8558 -5.8533 -5.6833 -5.6828 -5.5716 -5.5701 -5.4163 -5.4132 -2.4021 -2.4011 -2.2821 -2.2792 -1.7890 -1.7860 -1.7706 -1.7698 4.0812 4.0813 5.2517 5.2520 5.4475 5.4485 5.5619 5.5633 k = 0.3208 0.3208 0.3208 ( 4827 PWs) bands (ev): -15.8952 -15.8952 -15.7181 -15.7181 -15.6179 -15.6179 -15.5618 -15.5618 -6.9581 -6.9577 -6.9127 -6.9114 -6.7930 -6.7912 -6.5787 -6.5779 -5.8263 -5.8238 -5.6611 -5.6604 -5.5624 -5.5608 -5.4137 -5.4106 -2.3873 -2.3862 -2.2750 -2.2723 -1.7886 -1.7857 -1.7765 -1.7757 4.1459 4.1461 5.2439 5.2442 5.3879 5.3889 5.5057 5.5071 k = 0.3302 0.3302 0.3302 ( 4821 PWs) bands (ev): -15.8796 -15.8796 -15.7206 -15.7206 -15.6223 -15.6223 -15.5693 -15.5693 -6.9639 -6.9635 -6.9255 -6.9242 -6.8071 -6.8054 -6.6169 -6.6161 -5.7964 -5.7939 -5.6389 -5.6381 -5.5532 -5.5516 -5.4113 -5.4082 -2.3710 -2.3698 -2.2670 -2.2643 -1.7892 -1.7863 -1.7826 -1.7817 4.2079 4.2081 5.2319 5.2321 5.3273 5.3283 5.4484 5.4497 k = 0.3396 0.3396 0.3396 ( 4821 PWs) bands (ev): -15.8645 -15.8645 -15.7227 -15.7227 -15.6266 -15.6266 -15.5769 -15.5769 -6.9698 -6.9694 -6.9380 -6.9367 -6.8217 -6.8200 -6.6540 -6.6532 -5.7665 -5.7639 -5.6170 -5.6161 -5.5442 -5.5424 -5.4092 -5.4061 -2.3532 -2.3520 -2.2579 -2.2554 -1.7909 -1.7888 -1.7879 -1.7877 4.2670 4.2672 5.2157 5.2160 5.2670 5.2680 5.3909 5.3921 k = 0.3491 0.3491 0.3491 ( 4827 PWs) bands (ev): -15.8497 -15.8497 -15.7244 -15.7244 -15.6308 -15.6308 -15.5845 -15.5844 -6.9757 -6.9753 -6.9500 -6.9487 -6.8364 -6.8348 -6.6899 -6.6891 -5.7366 -5.7340 -5.5956 -5.5945 -5.5353 -5.5335 -5.4074 -5.4043 -2.3342 -2.3330 -2.2478 -2.2454 -1.7954 -1.7948 -1.7928 -1.7907 4.3231 4.3233 5.1958 5.1960 5.2079 5.2089 5.3337 5.3349 k = 0.3585 0.3585 0.3585 ( 4824 PWs) bands (ev): -15.8353 -15.8353 -15.7256 -15.7256 -15.6349 -15.6349 -15.5921 -15.5921 -6.9816 -6.9811 -6.9614 -6.9601 -6.8513 -6.8497 -6.7244 -6.7236 -5.7071 -5.7045 -5.5747 -5.5736 -5.5266 -5.5247 -5.4059 -5.4029 -2.3141 -2.3128 -2.2368 -2.2344 -1.8022 -1.8013 -1.7968 -1.7945 4.3760 4.3762 5.1509 5.1518 5.1725 5.1727 5.2775 5.2787 k = 0.3679 0.3679 0.3679 ( 4821 PWs) bands (ev): -15.8215 -15.8215 -15.7264 -15.7264 -15.6389 -15.6388 -15.5997 -15.5997 -6.9873 -6.9868 -6.9721 -6.9708 -6.8661 -6.8646 -6.7575 -6.7566 -5.6782 -5.6756 -5.5547 -5.5534 -5.5180 -5.5160 -5.4047 -5.4017 -2.2931 -2.2918 -2.2247 -2.2224 -1.8094 -1.8084 -1.8017 -1.7994 4.4258 4.4259 5.0966 5.0975 5.1463 5.1465 5.2229 5.2240 k = 0.3774 0.3774 0.3774 ( 4815 PWs) bands (ev): -15.8082 -15.8082 -15.7267 -15.7267 -15.6427 -15.6427 -15.6073 -15.6073 -6.9929 -6.9923 -6.9820 -6.9808 -6.8808 -6.8793 -6.7889 -6.7880 -5.6501 -5.6475 -5.5355 -5.5342 -5.5097 -5.5075 -5.4038 -5.4008 -2.2713 -2.2700 -2.2117 -2.2095 -1.8171 -1.8160 -1.8078 -1.8055 4.4722 4.4724 5.0455 5.0465 5.1179 5.1181 5.1703 5.1714 k = 0.3868 0.3868 0.3868 ( 4803 PWs) bands (ev): -15.7955 -15.7955 -15.7266 -15.7266 -15.6465 -15.6465 -15.6149 -15.6149 -6.9981 -6.9976 -6.9910 -6.9898 -6.8951 -6.8937 -6.8186 -6.8177 -5.6230 -5.6203 -5.5174 -5.5162 -5.5015 -5.4991 -5.4033 -5.4003 -2.2489 -2.2475 -2.1978 -2.1957 -1.8253 -1.8241 -1.8150 -1.8128 4.5153 4.5155 4.9982 4.9991 5.0876 5.0878 5.1200 5.1210 k = 0.3962 0.3962 0.3962 ( 4791 PWs) bands (ev): -15.7834 -15.7834 -15.7261 -15.7261 -15.6503 -15.6503 -15.6223 -15.6223 -7.0031 -7.0026 -6.9989 -6.9979 -6.9091 -6.9077 -6.8464 -6.8455 -5.5970 -5.5944 -5.5005 -5.4996 -5.4935 -5.4906 -5.4031 -5.4002 -2.2261 -2.2246 -2.1830 -2.1809 -1.8341 -1.8329 -1.8234 -1.8213 4.5550 4.5552 4.9549 4.9558 5.0562 5.0565 5.0725 5.0735 k = 0.4057 0.4057 0.4057 ( 4785 PWs) bands (ev): -15.7719 -15.7719 -15.7251 -15.7251 -15.6539 -15.6539 -15.6297 -15.6297 -7.0078 -7.0075 -7.0057 -7.0050 -6.9227 -6.9213 -6.8724 -6.8714 -5.5724 -5.5698 -5.4862 -5.4859 -5.4850 -5.4807 -5.4033 -5.4004 -2.2030 -2.2015 -2.1674 -2.1654 -1.8436 -1.8423 -1.8331 -1.8310 4.5912 4.5915 4.9158 4.9167 5.0242 5.0245 5.0280 5.0290 k = 0.4151 0.4151 0.4151 ( 4791 PWs) bands (ev): -15.7611 -15.7611 -15.7238 -15.7238 -15.6575 -15.6575 -15.6370 -15.6370 -7.0127 -7.0120 -7.0111 -7.0108 -6.9357 -6.9344 -6.8963 -6.8953 -5.5493 -5.5467 -5.4785 -5.4772 -5.4709 -5.4681 -5.4038 -5.4010 -2.1797 -2.1782 -2.1511 -2.1491 -1.8538 -1.8525 -1.8439 -1.8419 4.6241 4.6244 4.8813 4.8822 4.9868 4.9877 4.9922 4.9924 k = 0.4245 0.4245 0.4245 ( 4782 PWs) bands (ev): -15.7510 -15.7510 -15.7219 -15.7219 -15.6611 -15.6611 -15.6441 -15.6441 -7.0175 -7.0161 -7.0157 -7.0146 -6.9481 -6.9468 -6.9181 -6.9171 -5.5278 -5.5252 -5.4714 -5.4697 -5.4584 -5.4558 -5.4048 -5.4019 -2.1564 -2.1549 -2.1340 -2.1321 -1.8648 -1.8634 -1.8558 -1.8540 4.6536 4.6539 4.8514 4.8523 4.9492 4.9500 4.9607 4.9610 k = 0.4340 0.4340 0.4340 ( 4782 PWs) bands (ev): -15.7415 -15.7415 -15.7197 -15.7197 -15.6647 -15.6647 -15.6511 -15.6511 -7.0213 -7.0200 -7.0189 -7.0178 -6.9597 -6.9584 -6.9378 -6.9367 -5.5081 -5.5055 -5.4645 -5.4627 -5.4476 -5.4451 -5.4061 -5.4033 -2.1333 -2.1317 -2.1164 -2.1145 -1.8766 -1.8752 -1.8689 -1.8671 4.6797 4.6800 4.8263 4.8271 4.9153 4.9161 4.9302 4.9305 k = 0.4434 0.4434 0.4434 ( 4788 PWs) bands (ev): -15.7328 -15.7328 -15.7171 -15.7171 -15.6683 -15.6683 -15.6578 -15.6578 -7.0241 -7.0227 -7.0214 -7.0203 -6.9706 -6.9694 -6.9553 -6.9542 -5.4903 -5.4877 -5.4580 -5.4561 -5.4386 -5.4360 -5.4078 -5.4050 -2.1104 -2.1088 -2.0982 -2.0964 -1.8893 -1.8879 -1.8830 -1.8812 4.7025 4.7028 4.8060 4.8068 4.8853 4.8861 4.9012 4.9015 k = 0.4528 0.4528 0.4528 ( 4797 PWs) bands (ev): -15.7247 -15.7247 -15.7141 -15.7140 -15.6720 -15.6720 -15.6644 -15.6644 -7.0257 -7.0244 -7.0232 -7.0221 -6.9807 -6.9794 -6.9707 -6.9696 -5.4744 -5.4719 -5.4519 -5.4499 -5.4315 -5.4288 -5.4099 -5.4071 -2.0880 -2.0864 -2.0797 -2.0779 -1.9030 -1.9014 -1.8981 -1.8964 4.7221 4.7224 4.7905 4.7913 4.8593 4.8600 4.8742 4.8746 k = 0.4623 0.4623 0.4623 ( 4782 PWs) bands (ev): -15.7173 -15.7173 -15.7106 -15.7106 -15.6757 -15.6757 -15.6707 -15.6707 -7.0262 -7.0249 -7.0241 -7.0229 -6.9898 -6.9886 -6.9839 -6.9827 -5.4605 -5.4580 -5.4460 -5.4440 -5.4262 -5.4236 -5.4124 -5.4096 -2.0660 -2.0644 -2.0608 -2.0591 -1.9175 -1.9159 -1.9141 -1.9124 4.7386 4.7390 4.7798 4.7806 4.8373 4.8380 4.8497 4.8501 k = 0.4717 0.4717 0.4717 ( 4782 PWs) bands (ev): -15.7104 -15.7104 -15.7068 -15.7068 -15.6797 -15.6797 -15.6767 -15.6767 -7.0255 -7.0242 -7.0241 -7.0229 -6.9981 -6.9969 -6.9949 -6.9938 -5.4487 -5.4463 -5.4405 -5.4385 -5.4231 -5.4203 -5.4152 -5.4124 -2.0446 -2.0430 -2.0418 -2.0401 -1.9329 -1.9314 -1.9308 -1.9292 4.7524 4.7528 4.7738 4.7745 4.8191 4.8198 4.8279 4.8283 k = 0.4811 0.4811 0.4811 ( 4776 PWs) bands (ev): -15.7042 -15.7042 -15.7026 -15.7026 -15.6839 -15.6839 -15.6825 -15.6825 -7.0238 -7.0230 -7.0224 -7.0217 -7.0053 -7.0041 -7.0040 -7.0028 -5.4390 -5.4367 -5.4354 -5.4334 -5.4220 -5.4191 -5.4185 -5.4156 -2.0240 -2.0228 -2.0222 -2.0210 -1.9493 -1.9484 -1.9477 -1.9467 4.7638 4.7643 4.7724 4.7731 4.8045 4.8051 4.8093 4.8098 k = 0.4906 0.4906 0.4906 ( 4776 PWs) bands (ev): -15.6985 -15.6985 -15.6981 -15.6981 -15.6884 -15.6884 -15.6880 -15.6880 -7.0209 -7.0207 -7.0195 -7.0193 -7.0114 -7.0111 -7.0103 -7.0100 -5.4315 -5.4306 -5.4296 -5.4289 -5.4230 -5.4221 -5.4197 -5.4189 -2.0041 -2.0038 -2.0023 -2.0020 -1.9666 -1.9663 -1.9650 -1.9647 4.7736 4.7741 4.7755 4.7761 4.7927 4.7933 4.7942 4.7947 k = 0.5000 0.5000 0.5000 ( 4776 PWs) bands (ev): -15.6932 -15.6932 -15.6932 -15.6932 -15.6932 -15.6932 -15.6932 -15.6932 -7.0179 -7.0179 -7.0154 -7.0154 -7.0154 -7.0154 -7.0154 -7.0154 -5.4262 -5.4262 -5.4262 -5.4262 -5.4262 -5.4262 -5.4211 -5.4211 -1.9866 -1.9866 -1.9832 -1.9832 -1.9832 -1.9832 -1.9832 -1.9832 4.7822 4.7822 4.7834 4.7834 4.7834 4.7834 4.7834 4.7834 k = 0.5000 0.5000 0.5000 ( 4776 PWs) bands (ev): -15.6932 -15.6932 -15.6932 -15.6932 -15.6932 -15.6932 -15.6932 -15.6932 -7.0179 -7.0179 -7.0154 -7.0154 -7.0154 -7.0154 -7.0154 -7.0154 -5.4262 -5.4262 -5.4262 -5.4262 -5.4262 -5.4262 -5.4211 -5.4211 -1.9866 -1.9866 -1.9832 -1.9832 -1.9832 -1.9832 -1.9832 -1.9832 4.7822 4.7822 4.7834 4.7834 4.7834 4.7834 4.7834 4.7834 k = 0.4886 0.5000 0.4886 ( 4776 PWs) bands (ev): -15.6982 -15.6982 -15.6982 -15.6982 -15.6883 -15.6883 -15.6883 -15.6883 -7.0207 -7.0207 -7.0193 -7.0193 -7.0113 -7.0113 -7.0103 -7.0103 -5.4310 -5.4310 -5.4291 -5.4291 -5.4226 -5.4226 -5.4194 -5.4194 -2.0036 -2.0036 -2.0019 -2.0019 -1.9668 -1.9668 -1.9652 -1.9652 4.7746 4.7746 4.7752 4.7752 4.7932 4.7932 4.7938 4.7938 k = 0.4773 0.5000 0.4773 ( 4776 PWs) bands (ev): -15.7033 -15.7033 -15.7033 -15.7033 -15.6834 -15.6834 -15.6834 -15.6834 -7.0233 -7.0233 -7.0220 -7.0220 -7.0049 -7.0049 -7.0037 -7.0037 -5.4371 -5.4371 -5.4349 -5.4349 -5.4202 -5.4202 -5.4173 -5.4173 -2.0227 -2.0227 -2.0210 -2.0210 -1.9494 -1.9494 -1.9477 -1.9477 4.7683 4.7683 4.7688 4.7688 4.8064 4.8064 4.8070 4.8070 k = 0.4659 0.5000 0.4659 ( 4784 PWs) bands (ev): -15.7084 -15.7084 -15.7084 -15.7084 -15.6785 -15.6785 -15.6785 -15.6785 -7.0247 -7.0247 -7.0234 -7.0234 -6.9970 -6.9970 -6.9958 -6.9958 -5.4447 -5.4447 -5.4423 -5.4423 -5.4188 -5.4188 -5.4160 -5.4160 -2.0423 -2.0423 -2.0405 -2.0405 -1.9327 -1.9327 -1.9311 -1.9311 4.7631 4.7631 4.7636 4.7636 4.8228 4.8228 4.8234 4.8234 k = 0.4545 0.5000 0.4545 ( 4796 PWs) bands (ev): -15.7137 -15.7137 -15.7137 -15.7137 -15.6735 -15.6735 -15.6735 -15.6735 -7.0251 -7.0251 -7.0238 -7.0238 -6.9877 -6.9877 -6.9864 -6.9864 -5.4537 -5.4537 -5.4513 -5.4513 -5.4184 -5.4184 -5.4156 -5.4156 -2.0622 -2.0622 -2.0604 -2.0604 -1.9168 -1.9168 -1.9151 -1.9151 4.7587 4.7587 4.7593 4.7593 4.8428 4.8428 4.8434 4.8434 k = 0.4432 0.5000 0.4432 ( 4792 PWs) bands (ev): -15.7191 -15.7191 -15.7191 -15.7191 -15.6685 -15.6685 -15.6685 -15.6685 -7.0244 -7.0244 -7.0231 -7.0231 -6.9769 -6.9769 -6.9756 -6.9756 -5.4642 -5.4642 -5.4617 -5.4617 -5.4187 -5.4187 -5.4160 -5.4160 -2.0823 -2.0823 -2.0805 -2.0805 -1.9017 -1.9017 -1.9000 -1.9000 4.7547 4.7547 4.7553 4.7553 4.8666 4.8666 4.8672 4.8672 k = 0.4318 0.5000 0.4318 ( 4788 PWs) bands (ev): -15.7246 -15.7246 -15.7246 -15.7246 -15.6633 -15.6633 -15.6633 -15.6633 -7.0228 -7.0228 -7.0214 -7.0214 -6.9647 -6.9647 -6.9633 -6.9633 -5.4763 -5.4763 -5.4737 -5.4737 -5.4199 -5.4199 -5.4171 -5.4171 -2.1025 -2.1025 -2.1007 -2.1007 -1.8875 -1.8875 -1.8857 -1.8857 4.7508 4.7508 4.7514 4.7514 4.8943 4.8943 4.8949 4.8949 k = 0.4205 0.5000 0.4205 ( 4784 PWs) bands (ev): -15.7303 -15.7303 -15.7303 -15.7303 -15.6581 -15.6581 -15.6581 -15.6581 -7.0202 -7.0202 -7.0188 -7.0188 -6.9510 -6.9510 -6.9495 -6.9495 -5.4899 -5.4899 -5.4872 -5.4872 -5.4217 -5.4217 -5.4189 -5.4189 -2.1228 -2.1228 -2.1210 -2.1210 -1.8741 -1.8741 -1.8724 -1.8724 4.7468 4.7468 4.7473 4.7473 4.9259 4.9259 4.9266 4.9266 k = 0.4091 0.5000 0.4091 ( 4772 PWs) bands (ev): -15.7362 -15.7362 -15.7362 -15.7362 -15.6528 -15.6528 -15.6528 -15.6528 -7.0168 -7.0168 -7.0153 -7.0153 -6.9358 -6.9358 -6.9343 -6.9343 -5.5049 -5.5049 -5.5022 -5.5022 -5.4242 -5.4242 -5.4214 -5.4214 -2.1430 -2.1430 -2.1411 -2.1411 -1.8617 -1.8617 -1.8599 -1.8599 4.7423 4.7423 4.7429 4.7429 4.9615 4.9615 4.9622 4.9622 k = 0.3977 0.5000 0.3977 ( 4782 PWs) bands (ev): -15.7423 -15.7423 -15.7423 -15.7423 -15.6473 -15.6473 -15.6473 -15.6473 -7.0126 -7.0126 -7.0111 -7.0111 -6.9193 -6.9193 -6.9178 -6.9178 -5.5215 -5.5215 -5.5187 -5.5187 -5.4273 -5.4273 -5.4245 -5.4245 -2.1630 -2.1630 -2.1611 -2.1611 -1.8502 -1.8502 -1.8484 -1.8484 4.7373 4.7373 4.7379 4.7379 5.0008 5.0008 5.0017 5.0017 k = 0.3864 0.5000 0.3864 ( 4790 PWs) bands (ev): -15.7486 -15.7486 -15.7486 -15.7486 -15.6417 -15.6417 -15.6417 -15.6417 -7.0076 -7.0076 -7.0061 -7.0061 -6.9014 -6.9014 -6.8999 -6.8999 -5.5394 -5.5394 -5.5366 -5.5366 -5.4309 -5.4309 -5.4281 -5.4281 -2.1828 -2.1828 -2.1809 -2.1809 -1.8396 -1.8396 -1.8378 -1.8378 4.7315 4.7315 4.7321 4.7321 5.0439 5.0439 5.0448 5.0448 k = 0.3750 0.5000 0.3750 ( 4798 PWs) bands (ev): -15.7550 -15.7550 -15.7550 -15.7550 -15.6359 -15.6359 -15.6359 -15.6359 -7.0020 -7.0020 -7.0005 -7.0005 -6.8823 -6.8823 -6.8807 -6.8807 -5.5586 -5.5586 -5.5557 -5.5557 -5.4351 -5.4351 -5.4322 -5.4322 -2.2022 -2.2022 -2.2002 -2.2002 -1.8300 -1.8300 -1.8281 -1.8281 4.7247 4.7247 4.7253 4.7253 5.0906 5.0906 5.0916 5.0916 k = 0.3636 0.5000 0.3636 ( 4802 PWs) bands (ev): -15.7616 -15.7616 -15.7616 -15.7616 -15.6300 -15.6300 -15.6300 -15.6300 -6.9958 -6.9958 -6.9942 -6.9942 -6.8619 -6.8619 -6.8602 -6.8602 -5.5789 -5.5789 -5.5761 -5.5761 -5.4398 -5.4398 -5.4368 -5.4368 -2.2212 -2.2212 -2.2191 -2.2191 -1.8213 -1.8213 -1.8194 -1.8194 4.7169 4.7169 4.7175 4.7175 5.1405 5.1405 5.1416 5.1416 k = 0.3523 0.5000 0.3523 ( 4806 PWs) bands (ev): -15.7684 -15.7684 -15.7684 -15.7684 -15.6240 -15.6240 -15.6240 -15.6240 -6.9890 -6.9890 -6.9873 -6.9873 -6.8404 -6.8404 -6.8387 -6.8387 -5.6004 -5.6004 -5.5974 -5.5974 -5.4449 -5.4449 -5.4419 -5.4419 -2.2396 -2.2396 -2.2375 -2.2375 -1.8135 -1.8135 -1.8116 -1.8116 4.7079 4.7079 4.7085 4.7085 5.1936 5.1936 5.1948 5.1948 k = 0.3409 0.5000 0.3409 ( 4802 PWs) bands (ev): -15.7754 -15.7754 -15.7754 -15.7754 -15.6178 -15.6178 -15.6178 -15.6178 -6.9816 -6.9816 -6.9799 -6.9799 -6.8179 -6.8179 -6.8161 -6.8161 -5.6227 -5.6227 -5.6197 -5.6197 -5.4504 -5.4504 -5.4474 -5.4474 -2.2574 -2.2574 -2.2553 -2.2553 -1.8066 -1.8066 -1.8046 -1.8046 4.6975 4.6975 4.6982 4.6982 5.2496 5.2496 5.2508 5.2508 k = 0.3295 0.5000 0.3295 ( 4818 PWs) bands (ev): -15.7824 -15.7824 -15.7824 -15.7824 -15.6115 -15.6115 -15.6115 -15.6115 -6.9738 -6.9738 -6.9720 -6.9720 -6.7945 -6.7945 -6.7926 -6.7926 -5.6459 -5.6459 -5.6429 -5.6429 -5.4564 -5.4564 -5.4533 -5.4533 -2.2745 -2.2745 -2.2723 -2.2723 -1.8005 -1.8005 -1.7985 -1.7985 4.6857 4.6857 4.6865 4.6865 5.3082 5.3082 5.3095 5.3095 k = 0.3182 0.5000 0.3182 ( 4806 PWs) bands (ev): -15.7896 -15.7896 -15.7896 -15.7896 -15.6050 -15.6050 -15.6050 -15.6050 -6.9655 -6.9655 -6.9637 -6.9637 -6.7703 -6.7703 -6.7683 -6.7683 -5.6696 -5.6696 -5.6666 -5.6666 -5.4627 -5.4627 -5.4596 -5.4596 -2.2909 -2.2909 -2.2886 -2.2886 -1.7953 -1.7953 -1.7933 -1.7933 4.6725 4.6725 4.6732 4.6732 5.3692 5.3692 5.3705 5.3705 k = 0.3068 0.5000 0.3068 ( 4810 PWs) bands (ev): -15.7969 -15.7969 -15.7969 -15.7969 -15.5985 -15.5985 -15.5985 -15.5985 -6.9570 -6.9570 -6.9550 -6.9550 -6.7454 -6.7454 -6.7434 -6.7434 -5.6939 -5.6939 -5.6908 -5.6908 -5.4694 -5.4694 -5.4663 -5.4663 -2.3064 -2.3064 -2.3041 -2.3041 -1.7909 -1.7909 -1.7888 -1.7888 4.6577 4.6577 4.6584 4.6584 5.4321 5.4321 5.4335 5.4335 k = 0.2955 0.5000 0.2955 ( 4810 PWs) bands (ev): -15.8043 -15.8043 -15.8042 -15.8042 -15.5919 -15.5919 -15.5919 -15.5919 -6.9481 -6.9481 -6.9460 -6.9460 -6.7200 -6.7200 -6.7180 -6.7180 -5.7184 -5.7184 -5.7152 -5.7152 -5.4765 -5.4765 -5.4734 -5.4734 -2.3211 -2.3211 -2.3187 -2.3187 -1.7872 -1.7872 -1.7851 -1.7851 4.6412 4.6412 4.6420 4.6420 5.4968 5.4968 5.4982 5.4982 k = 0.2841 0.5000 0.2841 ( 4822 PWs) bands (ev): -15.8117 -15.8117 -15.8116 -15.8116 -15.5852 -15.5852 -15.5852 -15.5852 -6.9389 -6.9389 -6.9368 -6.9368 -6.6943 -6.6943 -6.6922 -6.6922 -5.7430 -5.7430 -5.7398 -5.7398 -5.4839 -5.4839 -5.4808 -5.4808 -2.3349 -2.3349 -2.3324 -2.3324 -1.7842 -1.7842 -1.7821 -1.7821 4.6232 4.6232 4.6240 4.6240 5.5627 5.5627 5.5642 5.5642 k = 0.2727 0.5000 0.2727 ( 4814 PWs) bands (ev): -15.8191 -15.8191 -15.8190 -15.8190 -15.5784 -15.5784 -15.5784 -15.5784 -6.9296 -6.9296 -6.9274 -6.9274 -6.6684 -6.6684 -6.6662 -6.6662 -5.7675 -5.7675 -5.7642 -5.7642 -5.4917 -5.4917 -5.4885 -5.4885 -2.3477 -2.3477 -2.3452 -2.3452 -1.7819 -1.7819 -1.7798 -1.7798 4.6036 4.6036 4.6044 4.6044 5.6295 5.6295 5.6311 5.6311 k = 0.2614 0.5000 0.2614 ( 4818 PWs) bands (ev): -15.8264 -15.8264 -15.8264 -15.8264 -15.5717 -15.5717 -15.5717 -15.5717 -6.9201 -6.9201 -6.9179 -6.9179 -6.6425 -6.6425 -6.6402 -6.6402 -5.7917 -5.7917 -5.7884 -5.7884 -5.4997 -5.4997 -5.4965 -5.4965 -2.3595 -2.3595 -2.3570 -2.3570 -1.7802 -1.7802 -1.7781 -1.7781 4.5825 4.5825 4.5833 4.5833 5.6968 5.6968 5.6983 5.6983 k = 0.2500 0.5000 0.2500 ( 4806 PWs) bands (ev): -15.8338 -15.8338 -15.8338 -15.8338 -15.5649 -15.5649 -15.5649 -15.5649 -6.9106 -6.9106 -6.9083 -6.9083 -6.6167 -6.6167 -6.6144 -6.6144 -5.8153 -5.8153 -5.8120 -5.8120 -5.5080 -5.5080 -5.5048 -5.5048 -2.3704 -2.3704 -2.3678 -2.3678 -1.7791 -1.7791 -1.7769 -1.7769 4.5599 4.5599 4.5607 4.5607 5.7639 5.7639 5.7655 5.7655 k = 0.2386 0.5000 0.2386 ( 4814 PWs) bands (ev): -15.8411 -15.8411 -15.8411 -15.8411 -15.5582 -15.5582 -15.5581 -15.5581 -6.9010 -6.9010 -6.8987 -6.8987 -6.5914 -6.5914 -6.5890 -6.5890 -5.8382 -5.8382 -5.8348 -5.8348 -5.5167 -5.5167 -5.5134 -5.5134 -2.3803 -2.3803 -2.3776 -2.3776 -1.7785 -1.7785 -1.7763 -1.7763 4.5360 4.5360 4.5368 4.5368 5.8302 5.8302 5.8317 5.8317 k = 0.2273 0.5000 0.2273 ( 4818 PWs) bands (ev): -15.8482 -15.8482 -15.8482 -15.8482 -15.5515 -15.5515 -15.5515 -15.5515 -6.8916 -6.8916 -6.8891 -6.8891 -6.5667 -6.5667 -6.5642 -6.5642 -5.8600 -5.8600 -5.8567 -5.8567 -5.5256 -5.5256 -5.5222 -5.5222 -2.3892 -2.3892 -2.3865 -2.3865 -1.7784 -1.7784 -1.7762 -1.7762 4.5109 4.5109 4.5117 4.5117 5.8948 5.8948 5.8964 5.8964 k = 0.2159 0.5000 0.2159 ( 4830 PWs) bands (ev): -15.8553 -15.8553 -15.8553 -15.8553 -15.5449 -15.5449 -15.5449 -15.5449 -6.8822 -6.8822 -6.8797 -6.8797 -6.5429 -6.5429 -6.5402 -6.5402 -5.8806 -5.8806 -5.8772 -5.8772 -5.5347 -5.5347 -5.5313 -5.5313 -2.3972 -2.3972 -2.3944 -2.3944 -1.7787 -1.7787 -1.7765 -1.7765 4.4848 4.4848 4.4855 4.4855 5.9568 5.9568 5.9583 5.9583 k = 0.2045 0.5000 0.2045 ( 4826 PWs) bands (ev): -15.8622 -15.8622 -15.8622 -15.8622 -15.5384 -15.5384 -15.5384 -15.5384 -6.8731 -6.8731 -6.8704 -6.8704 -6.5201 -6.5201 -6.5174 -6.5174 -5.8996 -5.8996 -5.8962 -5.8962 -5.5440 -5.5440 -5.5406 -5.5406 -2.4042 -2.4042 -2.4014 -2.4014 -1.7794 -1.7794 -1.7772 -1.7772 4.4578 4.4578 4.4586 4.4586 6.0147 6.0147 6.0162 6.0162 k = 0.1932 0.5000 0.1932 ( 4820 PWs) bands (ev): -15.8689 -15.8689 -15.8688 -15.8688 -15.5320 -15.5320 -15.5320 -15.5320 -6.8641 -6.8641 -6.8614 -6.8614 -6.4987 -6.4987 -6.4958 -6.4958 -5.9168 -5.9168 -5.9134 -5.9134 -5.5535 -5.5535 -5.5501 -5.5501 -2.4103 -2.4103 -2.4074 -2.4074 -1.7804 -1.7804 -1.7782 -1.7782 4.4302 4.4302 4.4310 4.4310 6.0668 6.0668 6.0681 6.0681 k = 0.1818 0.5000 0.1818 ( 4818 PWs) bands (ev): -15.8753 -15.8753 -15.8753 -15.8753 -15.5259 -15.5259 -15.5259 -15.5259 -6.8555 -6.8555 -6.8527 -6.8527 -6.4788 -6.4788 -6.4759 -6.4759 -5.9319 -5.9319 -5.9285 -5.9285 -5.5632 -5.5632 -5.5597 -5.5597 -2.4156 -2.4156 -2.4126 -2.4126 -1.7817 -1.7817 -1.7795 -1.7795 4.4022 4.4022 4.4030 4.4030 6.1109 6.1109 6.1121 6.1121 k = 0.1705 0.5000 0.1705 ( 4832 PWs) bands (ev): -15.8816 -15.8816 -15.8816 -15.8816 -15.5199 -15.5199 -15.5199 -15.5199 -6.8473 -6.8473 -6.8444 -6.8444 -6.4609 -6.4609 -6.4578 -6.4578 -5.9447 -5.9447 -5.9413 -5.9413 -5.5731 -5.5731 -5.5696 -5.5696 -2.4200 -2.4200 -2.4170 -2.4170 -1.7832 -1.7832 -1.7810 -1.7810 4.3741 4.3741 4.3748 4.3748 6.1449 6.1449 6.1461 6.1461 k = 0.1591 0.5000 0.1591 ( 4832 PWs) bands (ev): -15.8875 -15.8875 -15.8875 -15.8875 -15.5141 -15.5141 -15.5141 -15.5141 -6.8394 -6.8394 -6.8365 -6.8365 -6.4450 -6.4450 -6.4418 -6.4418 -5.9550 -5.9550 -5.9515 -5.9515 -5.5830 -5.5830 -5.5795 -5.5795 -2.4237 -2.4237 -2.4206 -2.4206 -1.7848 -1.7848 -1.7827 -1.7827 4.3461 4.3461 4.3468 4.3468 6.1674 6.1674 6.1685 6.1685 k = 0.1477 0.5000 0.1477 ( 4824 PWs) bands (ev): -15.8932 -15.8932 -15.8932 -15.8932 -15.5086 -15.5086 -15.5086 -15.5086 -6.8321 -6.8321 -6.8291 -6.8291 -6.4312 -6.4312 -6.4279 -6.4279 -5.9625 -5.9625 -5.9591 -5.9591 -5.5931 -5.5931 -5.5895 -5.5895 -2.4266 -2.4266 -2.4235 -2.4235 -1.7866 -1.7866 -1.7845 -1.7845 4.3184 4.3184 4.3191 4.3191 6.1786 6.1786 6.1796 6.1796 k = 0.1364 0.5000 0.1364 ( 4832 PWs) bands (ev): -15.8986 -15.8986 -15.8985 -15.8985 -15.5034 -15.5034 -15.5034 -15.5034 -6.8252 -6.8252 -6.8222 -6.8222 -6.4198 -6.4198 -6.4164 -6.4164 -5.9674 -5.9674 -5.9641 -5.9641 -5.6032 -5.6032 -5.5996 -5.5996 -2.4289 -2.4289 -2.4258 -2.4258 -1.7885 -1.7885 -1.7864 -1.7864 4.2914 4.2914 4.2921 4.2921 6.1801 6.1801 6.1811 6.1811 k = 0.1250 0.5000 0.1250 ( 4846 PWs) bands (ev): -15.9036 -15.9036 -15.9036 -15.9036 -15.4985 -15.4985 -15.4985 -15.4985 -6.8189 -6.8189 -6.8158 -6.8158 -6.4106 -6.4106 -6.4071 -6.4071 -5.9697 -5.9697 -5.9663 -5.9663 -5.6133 -5.6133 -5.6098 -5.6098 -2.4307 -2.4307 -2.4275 -2.4275 -1.7904 -1.7904 -1.7883 -1.7883 4.2654 4.2654 4.2660 4.2660 6.1747 6.1747 6.1757 6.1757 k = 0.1136 0.5000 0.1136 ( 4842 PWs) bands (ev): -15.9082 -15.9082 -15.9082 -15.9082 -15.4940 -15.4940 -15.4940 -15.4940 -6.8131 -6.8131 -6.8100 -6.8100 -6.4036 -6.4036 -6.3999 -6.3999 -5.9694 -5.9694 -5.9661 -5.9661 -5.6233 -5.6233 -5.6198 -5.6198 -2.4320 -2.4320 -2.4288 -2.4288 -1.7922 -1.7922 -1.7902 -1.7902 4.2405 4.2405 4.2411 4.2411 6.1649 6.1649 6.1659 6.1659 k = 0.1023 0.5000 0.1023 ( 4838 PWs) bands (ev): -15.9125 -15.9125 -15.9125 -15.9125 -15.4897 -15.4897 -15.4897 -15.4897 -6.8080 -6.8080 -6.8048 -6.8048 -6.3984 -6.3984 -6.3947 -6.3947 -5.9671 -5.9671 -5.9638 -5.9638 -5.6331 -5.6331 -5.6296 -5.6296 -2.4328 -2.4328 -2.4296 -2.4296 -1.7940 -1.7940 -1.7921 -1.7921 4.2171 4.2171 4.2177 4.2177 6.1527 6.1527 6.1537 6.1537 k = 0.0909 0.5000 0.0909 ( 4838 PWs) bands (ev): -15.9163 -15.9163 -15.9163 -15.9163 -15.4859 -15.4859 -15.4859 -15.4859 -6.8034 -6.8034 -6.8002 -6.8002 -6.3949 -6.3949 -6.3911 -6.3911 -5.9629 -5.9629 -5.9597 -5.9597 -5.6427 -5.6427 -5.6393 -5.6393 -2.4334 -2.4334 -2.4301 -2.4301 -1.7958 -1.7958 -1.7938 -1.7938 4.1954 4.1954 4.1960 4.1960 6.1397 6.1397 6.1406 6.1406 k = 0.0795 0.5000 0.0795 ( 4830 PWs) bands (ev): -15.9198 -15.9198 -15.9198 -15.9198 -15.4825 -15.4825 -15.4825 -15.4825 -6.7994 -6.7994 -6.7962 -6.7962 -6.3926 -6.3926 -6.3888 -6.3888 -5.9575 -5.9575 -5.9544 -5.9544 -5.6519 -5.6519 -5.6485 -5.6485 -2.4336 -2.4336 -2.4303 -2.4303 -1.7974 -1.7974 -1.7955 -1.7955 4.1757 4.1757 4.1762 4.1762 6.1267 6.1267 6.1276 6.1276 k = 0.0682 0.5000 0.0682 ( 4830 PWs) bands (ev): -15.9228 -15.9228 -15.9228 -15.9228 -15.4795 -15.4795 -15.4795 -15.4795 -6.7960 -6.7960 -6.7928 -6.7928 -6.3913 -6.3913 -6.3875 -6.3875 -5.9513 -5.9513 -5.9483 -5.9483 -5.6606 -5.6606 -5.6573 -5.6573 -2.4337 -2.4337 -2.4304 -2.4304 -1.7988 -1.7988 -1.7970 -1.7970 4.1581 4.1581 4.1586 4.1586 6.1146 6.1146 6.1154 6.1154 k = 0.0568 0.5000 0.0568 ( 4842 PWs) bands (ev): -15.9254 -15.9254 -15.9254 -15.9254 -15.4769 -15.4769 -15.4769 -15.4769 -6.7932 -6.7932 -6.7900 -6.7900 -6.3908 -6.3908 -6.3869 -6.3869 -5.9449 -5.9449 -5.9420 -5.9420 -5.6685 -5.6685 -5.6653 -5.6653 -2.4336 -2.4336 -2.4303 -2.4303 -1.8001 -1.8001 -1.7983 -1.7983 4.1429 4.1429 4.1433 4.1433 6.1038 6.1038 6.1045 6.1045 k = 0.0455 0.5000 0.0455 ( 4838 PWs) bands (ev): -15.9275 -15.9275 -15.9275 -15.9275 -15.4748 -15.4748 -15.4748 -15.4748 -6.7909 -6.7909 -6.7878 -6.7878 -6.3906 -6.3906 -6.3867 -6.3867 -5.9387 -5.9387 -5.9359 -5.9359 -5.6755 -5.6755 -5.6724 -5.6724 -2.4334 -2.4334 -2.4301 -2.4301 -1.8012 -1.8012 -1.7994 -1.7994 4.1302 4.1302 4.1306 4.1306 6.0946 6.0946 6.0952 6.0952 k = 0.0341 0.5000 0.0341 ( 4846 PWs) bands (ev): -15.9291 -15.9291 -15.9291 -15.9291 -15.4731 -15.4731 -15.4731 -15.4731 -6.7892 -6.7892 -6.7861 -6.7861 -6.3907 -6.3907 -6.3868 -6.3868 -5.9332 -5.9332 -5.9305 -5.9305 -5.6814 -5.6814 -5.6784 -5.6784 -2.4333 -2.4333 -2.4299 -2.4299 -1.8020 -1.8020 -1.8003 -1.8003 4.1202 4.1202 4.1206 4.1206 6.0872 6.0872 6.0878 6.0878 k = 0.0227 0.5000 0.0227 ( 4846 PWs) bands (ev): -15.9303 -15.9303 -15.9303 -15.9303 -15.4719 -15.4719 -15.4719 -15.4719 -6.7880 -6.7880 -6.7848 -6.7848 -6.3909 -6.3909 -6.3870 -6.3870 -5.9289 -5.9289 -5.9264 -5.9264 -5.6857 -5.6857 -5.6828 -5.6828 -2.4331 -2.4331 -2.4298 -2.4298 -1.8026 -1.8026 -1.8010 -1.8010 4.1130 4.1130 4.1133 4.1133 6.0818 6.0818 6.0824 6.0824 k = 0.0114 0.5000 0.0114 ( 4828 PWs) bands (ev): -15.9310 -15.9310 -15.9310 -15.9310 -15.4712 -15.4712 -15.4712 -15.4712 -6.7872 -6.7872 -6.7841 -6.7841 -6.3910 -6.3910 -6.3871 -6.3871 -5.9261 -5.9261 -5.9237 -5.9237 -5.6884 -5.6884 -5.6856 -5.6856 -2.4330 -2.4330 -2.4297 -2.4297 -1.8030 -1.8030 -1.8013 -1.8013 4.1086 4.1086 4.1089 4.1089 6.0786 6.0786 6.0792 6.0792 k = 0.0000 0.5000-0.0000 ( 4828 PWs) bands (ev): -15.9313 -15.9313 -15.9313 -15.9313 -15.4709 -15.4709 -15.4709 -15.4709 -6.7870 -6.7870 -6.7839 -6.7839 -6.3911 -6.3911 -6.3872 -6.3872 -5.9252 -5.9252 -5.9228 -5.9228 -5.6894 -5.6894 -5.6866 -5.6866 -2.4330 -2.4330 -2.4296 -2.4296 -1.8031 -1.8031 -1.8015 -1.8015 4.1071 4.1071 4.1075 4.1075 6.0775 6.0775 6.0781 6.0781 k = 0.5000 0.5000-0.0000 ( 4812 PWs) bands (ev): -15.7990 -15.7990 -15.7990 -15.7990 -15.6039 -15.6039 -15.6039 -15.6039 -6.8014 -6.8014 -6.8014 -6.8014 -6.5838 -6.5838 -6.5838 -6.5838 -5.8276 -5.8276 -5.8276 -5.8276 -5.6498 -5.6498 -5.6498 -5.6498 -2.4253 -2.4253 -2.4253 -2.4253 -1.7612 -1.7612 -1.7612 -1.7612 5.1410 5.1410 5.1410 5.1410 5.4172 5.4172 5.4172 5.4172 k = 0.5000 0.5000 0.0161 ( 4812 PWs) bands (ev): -15.7989 -15.7989 -15.7989 -15.7989 -15.6040 -15.6040 -15.6040 -15.6040 -6.8023 -6.8023 -6.8022 -6.8022 -6.5853 -6.5853 -6.5852 -6.5852 -5.8264 -5.8264 -5.8262 -5.8262 -5.6490 -5.6490 -5.6488 -5.6488 -2.4248 -2.4248 -2.4247 -2.4247 -1.7613 -1.7613 -1.7613 -1.7613 5.1396 5.1396 5.1396 5.1396 5.4157 5.4157 5.4157 5.4157 k = 0.5000 0.5000 0.0323 ( 4808 PWs) bands (ev): -15.7985 -15.7985 -15.7985 -15.7985 -15.6044 -15.6044 -15.6044 -15.6044 -6.8049 -6.8049 -6.8047 -6.8047 -6.5896 -6.5896 -6.5893 -6.5893 -5.8225 -5.8225 -5.8221 -5.8221 -5.6464 -5.6464 -5.6460 -5.6460 -2.4229 -2.4229 -2.4228 -2.4228 -1.7616 -1.7616 -1.7614 -1.7614 5.1355 5.1355 5.1356 5.1356 5.4112 5.4112 5.4112 5.4112 k = 0.5000 0.5000 0.0484 ( 4796 PWs) bands (ev): -15.7977 -15.7977 -15.7977 -15.7977 -15.6049 -15.6049 -15.6049 -15.6049 -6.8092 -6.8092 -6.8089 -6.8089 -6.5965 -6.5965 -6.5961 -6.5961 -5.8160 -5.8160 -5.8154 -5.8154 -5.6420 -5.6420 -5.6415 -5.6415 -2.4199 -2.4199 -2.4196 -2.4196 -1.7620 -1.7620 -1.7618 -1.7618 5.1287 5.1287 5.1289 5.1289 5.4038 5.4038 5.4038 5.4038 k = 0.5000 0.5000 0.0645 ( 4804 PWs) bands (ev): -15.7967 -15.7967 -15.7967 -15.7967 -15.6056 -15.6056 -15.6056 -15.6056 -6.8151 -6.8151 -6.8147 -6.8147 -6.6060 -6.6060 -6.6054 -6.6054 -5.8073 -5.8073 -5.8065 -5.8065 -5.6360 -5.6360 -5.6353 -5.6353 -2.4157 -2.4157 -2.4153 -2.4153 -1.7627 -1.7627 -1.7624 -1.7624 5.1195 5.1195 5.1196 5.1196 5.3935 5.3935 5.3936 5.3936 k = 0.5000 0.5000 0.0806 ( 4796 PWs) bands (ev): -15.7954 -15.7954 -15.7954 -15.7954 -15.6065 -15.6065 -15.6065 -15.6065 -6.8223 -6.8223 -6.8219 -6.8219 -6.6177 -6.6177 -6.6170 -6.6170 -5.7964 -5.7964 -5.7954 -5.7954 -5.6285 -5.6285 -5.6276 -5.6276 -2.4102 -2.4102 -2.4098 -2.4098 -1.7635 -1.7635 -1.7631 -1.7631 5.1078 5.1078 5.1080 5.1080 5.3805 5.3805 5.3807 5.3807 k = 0.5000 0.5000 0.0968 ( 4796 PWs) bands (ev): -15.7939 -15.7939 -15.7939 -15.7939 -15.6076 -15.6076 -15.6076 -15.6076 -6.8309 -6.8309 -6.8304 -6.8304 -6.6314 -6.6314 -6.6306 -6.6306 -5.7836 -5.7836 -5.7825 -5.7825 -5.6196 -5.6196 -5.6186 -5.6186 -2.4036 -2.4036 -2.4030 -2.4030 -1.7646 -1.7646 -1.7641 -1.7641 5.0940 5.0940 5.0942 5.0942 5.3650 5.3650 5.3652 5.3652 k = 0.5000 0.5000 0.1129 ( 4780 PWs) bands (ev): -15.7920 -15.7920 -15.7920 -15.7920 -15.6089 -15.6089 -15.6089 -15.6089 -6.8406 -6.8406 -6.8400 -6.8400 -6.6467 -6.6467 -6.6458 -6.6458 -5.7692 -5.7692 -5.7680 -5.7680 -5.6095 -5.6095 -5.6083 -5.6083 -2.3957 -2.3957 -2.3951 -2.3951 -1.7659 -1.7659 -1.7653 -1.7653 5.0782 5.0782 5.0784 5.0784 5.3471 5.3471 5.3473 5.3473 k = 0.5000 0.5000 0.1290 ( 4796 PWs) bands (ev): -15.7899 -15.7899 -15.7899 -15.7899 -15.6105 -15.6105 -15.6105 -15.6105 -6.8513 -6.8513 -6.8506 -6.8506 -6.6635 -6.6635 -6.6626 -6.6626 -5.7536 -5.7536 -5.7522 -5.7522 -5.5985 -5.5985 -5.5972 -5.5972 -2.3868 -2.3868 -2.3861 -2.3861 -1.7676 -1.7676 -1.7669 -1.7669 5.0606 5.0606 5.0609 5.0609 5.3270 5.3270 5.3272 5.3272 k = 0.5000 0.5000 0.1452 ( 4800 PWs) bands (ev): -15.7876 -15.7876 -15.7876 -15.7876 -15.6122 -15.6122 -15.6122 -15.6122 -6.8627 -6.8627 -6.8619 -6.8619 -6.6815 -6.6815 -6.6805 -6.6805 -5.7369 -5.7369 -5.7354 -5.7354 -5.5866 -5.5866 -5.5852 -5.5852 -2.3767 -2.3767 -2.3759 -2.3759 -1.7696 -1.7696 -1.7689 -1.7689 5.0417 5.0417 5.0420 5.0420 5.3050 5.3050 5.3052 5.3052 k = 0.5000 0.5000 0.1613 ( 4800 PWs) bands (ev): -15.7849 -15.7849 -15.7849 -15.7849 -15.6141 -15.6141 -15.6141 -15.6141 -6.8747 -6.8747 -6.8739 -6.8739 -6.7003 -6.7003 -6.6992 -6.6992 -5.7194 -5.7194 -5.7178 -5.7178 -5.5741 -5.5741 -5.5726 -5.5726 -2.3655 -2.3655 -2.3646 -2.3646 -1.7720 -1.7720 -1.7712 -1.7712 5.0216 5.0216 5.0219 5.0219 5.2812 5.2812 5.2815 5.2815 k = 0.5000 0.5000 0.1774 ( 4784 PWs) bands (ev): -15.7821 -15.7821 -15.7821 -15.7821 -15.6163 -15.6163 -15.6163 -15.6163 -6.8871 -6.8871 -6.8862 -6.8862 -6.7197 -6.7197 -6.7186 -6.7186 -5.7013 -5.7013 -5.6996 -5.6996 -5.5613 -5.5613 -5.5596 -5.5596 -2.3532 -2.3532 -2.3523 -2.3523 -1.7748 -1.7748 -1.7739 -1.7739 5.0006 5.0006 5.0010 5.0010 5.2560 5.2560 5.2562 5.2562 k = 0.5000 0.5000 0.1935 ( 4784 PWs) bands (ev): -15.7790 -15.7790 -15.7790 -15.7790 -15.6186 -15.6186 -15.6186 -15.6186 -6.8997 -6.8997 -6.8988 -6.8988 -6.7395 -6.7395 -6.7384 -6.7384 -5.6828 -5.6828 -5.6810 -5.6810 -5.5482 -5.5482 -5.5464 -5.5464 -2.3399 -2.3399 -2.3390 -2.3390 -1.7781 -1.7781 -1.7772 -1.7772 4.9790 4.9790 4.9795 4.9795 5.2294 5.2294 5.2298 5.2298 k = 0.5000 0.5000 0.2097 ( 4784 PWs) bands (ev): -15.7757 -15.7757 -15.7757 -15.7757 -15.6211 -15.6211 -15.6211 -15.6211 -6.9123 -6.9123 -6.9114 -6.9114 -6.7596 -6.7596 -6.7584 -6.7584 -5.6642 -5.6642 -5.6623 -5.6623 -5.5350 -5.5350 -5.5332 -5.5332 -2.3257 -2.3257 -2.3247 -2.3247 -1.7820 -1.7820 -1.7810 -1.7810 4.9573 4.9573 4.9577 4.9577 5.2019 5.2019 5.2023 5.2023 k = 0.5000 0.5000 0.2258 ( 4792 PWs) bands (ev): -15.7722 -15.7722 -15.7722 -15.7722 -15.6238 -15.6238 -15.6238 -15.6238 -6.9249 -6.9249 -6.9239 -6.9239 -6.7797 -6.7797 -6.7786 -6.7786 -5.6455 -5.6455 -5.6436 -5.6436 -5.5220 -5.5220 -5.5201 -5.5201 -2.3106 -2.3106 -2.3094 -2.3094 -1.7865 -1.7865 -1.7854 -1.7854 4.9355 4.9355 4.9359 4.9359 5.1736 5.1736 5.1740 5.1740 k = 0.5000 0.5000 0.2419 ( 4796 PWs) bands (ev): -15.7685 -15.7685 -15.7685 -15.7685 -15.6267 -15.6267 -15.6267 -15.6267 -6.9372 -6.9372 -6.9362 -6.9362 -6.7998 -6.7998 -6.7986 -6.7986 -5.6270 -5.6270 -5.6250 -5.6250 -5.5093 -5.5093 -5.5073 -5.5073 -2.2945 -2.2945 -2.2934 -2.2934 -1.7916 -1.7916 -1.7905 -1.7905 4.9141 4.9141 4.9145 4.9145 5.1448 5.1448 5.1452 5.1452 k = 0.5000 0.5000 0.2581 ( 4796 PWs) bands (ev): -15.7646 -15.7646 -15.7645 -15.7645 -15.6298 -15.6298 -15.6298 -15.6298 -6.9491 -6.9491 -6.9480 -6.9480 -6.8195 -6.8195 -6.8183 -6.8183 -5.6088 -5.6088 -5.6067 -5.6067 -5.4970 -5.4970 -5.4949 -5.4949 -2.2777 -2.2777 -2.2765 -2.2765 -1.7974 -1.7974 -1.7963 -1.7963 4.8933 4.8933 4.8937 4.8937 5.1157 5.1157 5.1161 5.1161 k = 0.5000 0.5000 0.2742 ( 4792 PWs) bands (ev): -15.7605 -15.7605 -15.7605 -15.7605 -15.6330 -15.6330 -15.6330 -15.6330 -6.9605 -6.9605 -6.9594 -6.9594 -6.8388 -6.8388 -6.8376 -6.8376 -5.5909 -5.5909 -5.5888 -5.5888 -5.4853 -5.4853 -5.4831 -5.4831 -2.2602 -2.2602 -2.2589 -2.2589 -1.8040 -1.8040 -1.8028 -1.8028 4.8733 4.8733 4.8738 4.8738 5.0865 5.0865 5.0869 5.0869 k = 0.5000 0.5000 0.2903 ( 4808 PWs) bands (ev): -15.7562 -15.7562 -15.7562 -15.7562 -15.6364 -15.6364 -15.6364 -15.6364 -6.9712 -6.9712 -6.9701 -6.9701 -6.8576 -6.8576 -6.8564 -6.8564 -5.5735 -5.5735 -5.5714 -5.5714 -5.4743 -5.4743 -5.4721 -5.4721 -2.2420 -2.2420 -2.2406 -2.2406 -1.8114 -1.8114 -1.8101 -1.8101 4.8545 4.8545 4.8550 4.8550 5.0575 5.0575 5.0579 5.0579 k = 0.5000 0.5000 0.3065 ( 4808 PWs) bands (ev): -15.7519 -15.7519 -15.7519 -15.7519 -15.6400 -15.6400 -15.6400 -15.6400 -6.9812 -6.9812 -6.9801 -6.9801 -6.8758 -6.8758 -6.8746 -6.8746 -5.5567 -5.5567 -5.5545 -5.5545 -5.4640 -5.4640 -5.4617 -5.4617 -2.2232 -2.2232 -2.2218 -2.2218 -1.8195 -1.8195 -1.8182 -1.8182 4.8370 4.8370 4.8375 4.8375 5.0288 5.0288 5.0293 5.0293 k = 0.5000 0.5000 0.3226 ( 4808 PWs) bands (ev): -15.7474 -15.7474 -15.7474 -15.7474 -15.6438 -15.6438 -15.6438 -15.6438 -6.9903 -6.9903 -6.9892 -6.9892 -6.8932 -6.8932 -6.8920 -6.8920 -5.5406 -5.5406 -5.5384 -5.5384 -5.4547 -5.4547 -5.4523 -5.4523 -2.2039 -2.2039 -2.2024 -2.2024 -1.8286 -1.8286 -1.8272 -1.8272 4.8210 4.8210 4.8215 4.8215 5.0008 5.0008 5.0013 5.0013 k = 0.5000 0.5000 0.3387 ( 4804 PWs) bands (ev): -15.7427 -15.7427 -15.7427 -15.7427 -15.6477 -15.6477 -15.6477 -15.6477 -6.9985 -6.9985 -6.9973 -6.9973 -6.9098 -6.9098 -6.9086 -6.9086 -5.5253 -5.5253 -5.5230 -5.5230 -5.4463 -5.4463 -5.4439 -5.4439 -2.1842 -2.1842 -2.1827 -2.1827 -1.8384 -1.8384 -1.8370 -1.8370 4.8067 4.8067 4.8073 4.8073 4.9736 4.9736 4.9741 4.9741 k = 0.5000 0.5000 0.3548 ( 4804 PWs) bands (ev): -15.7380 -15.7380 -15.7380 -15.7380 -15.6517 -15.6517 -15.6517 -15.6517 -7.0056 -7.0056 -7.0045 -7.0045 -6.9255 -6.9255 -6.9243 -6.9243 -5.5108 -5.5108 -5.5085 -5.5085 -5.4390 -5.4390 -5.4365 -5.4365 -2.1641 -2.1641 -2.1626 -2.1626 -1.8492 -1.8492 -1.8478 -1.8478 4.7944 4.7944 4.7949 4.7949 4.9474 4.9474 4.9479 4.9479 k = 0.5000 0.5000 0.3710 ( 4788 PWs) bands (ev): -15.7332 -15.7332 -15.7332 -15.7332 -15.6559 -15.6559 -15.6559 -15.6559 -7.0117 -7.0117 -7.0105 -7.0105 -6.9402 -6.9402 -6.9390 -6.9390 -5.4971 -5.4971 -5.4948 -5.4948 -5.4327 -5.4327 -5.4302 -5.4302 -2.1439 -2.1439 -2.1423 -2.1423 -1.8609 -1.8609 -1.8594 -1.8594 4.7840 4.7840 4.7846 4.7846 4.9223 4.9223 4.9229 4.9229 k = 0.5000 0.5000 0.3871 ( 4788 PWs) bands (ev): -15.7283 -15.7283 -15.7283 -15.7283 -15.6602 -15.6602 -15.6602 -15.6602 -7.0167 -7.0167 -7.0155 -7.0155 -6.9539 -6.9539 -6.9527 -6.9527 -5.4844 -5.4844 -5.4821 -5.4821 -5.4276 -5.4276 -5.4250 -5.4250 -2.1235 -2.1235 -2.1219 -2.1219 -1.8735 -1.8735 -1.8719 -1.8719 4.7758 4.7758 4.7763 4.7763 4.8986 4.8986 4.8992 4.8992 k = 0.5000 0.5000 0.4032 ( 4788 PWs) bands (ev): -15.7233 -15.7233 -15.7233 -15.7233 -15.6646 -15.6646 -15.6646 -15.6646 -7.0205 -7.0205 -7.0193 -7.0193 -6.9665 -6.9665 -6.9653 -6.9653 -5.4728 -5.4728 -5.4704 -5.4704 -5.4237 -5.4237 -5.4211 -5.4211 -2.1030 -2.1030 -2.1014 -2.1014 -1.8870 -1.8870 -1.8854 -1.8854 4.7697 4.7697 4.7703 4.7703 4.8765 4.8765 4.8770 4.8770 k = 0.5000 0.5000 0.4194 ( 4788 PWs) bands (ev): -15.7183 -15.7183 -15.7183 -15.7183 -15.6692 -15.6692 -15.6692 -15.6692 -7.0231 -7.0231 -7.0218 -7.0218 -6.9779 -6.9779 -6.9767 -6.9767 -5.4621 -5.4621 -5.4598 -5.4598 -5.4210 -5.4210 -5.4183 -5.4183 -2.0827 -2.0827 -2.0810 -2.0810 -1.9013 -1.9013 -1.8997 -1.8997 4.7660 4.7660 4.7666 4.7666 4.8560 4.8560 4.8565 4.8565 k = 0.5000 0.5000 0.4355 ( 4780 PWs) bands (ev): -15.7133 -15.7133 -15.7133 -15.7133 -15.6738 -15.6738 -15.6738 -15.6738 -7.0244 -7.0244 -7.0231 -7.0231 -6.9882 -6.9882 -6.9870 -6.9870 -5.4526 -5.4526 -5.4503 -5.4503 -5.4195 -5.4195 -5.4168 -5.4168 -2.0624 -2.0624 -2.0608 -2.0608 -1.9165 -1.9165 -1.9149 -1.9149 4.7646 4.7646 4.7652 4.7652 4.8373 4.8373 4.8378 4.8378 k = 0.5000 0.5000 0.4516 ( 4788 PWs) bands (ev): -15.7083 -15.7083 -15.7083 -15.7083 -15.6786 -15.6786 -15.6786 -15.6786 -7.0245 -7.0245 -7.0232 -7.0232 -6.9972 -6.9972 -6.9960 -6.9960 -5.4442 -5.4442 -5.4420 -5.4420 -5.4193 -5.4193 -5.4165 -5.4165 -2.0425 -2.0425 -2.0408 -2.0408 -1.9325 -1.9325 -1.9309 -1.9309 4.7656 4.7656 4.7662 4.7662 4.8205 4.8205 4.8210 4.8210 k = 0.5000 0.5000 0.4677 ( 4776 PWs) bands (ev): -15.7032 -15.7032 -15.7032 -15.7032 -15.6834 -15.6834 -15.6834 -15.6834 -7.0232 -7.0232 -7.0219 -7.0219 -7.0049 -7.0049 -7.0038 -7.0038 -5.4370 -5.4370 -5.4348 -5.4348 -5.4203 -5.4203 -5.4174 -5.4174 -2.0229 -2.0229 -2.0211 -2.0211 -1.9492 -1.9492 -1.9476 -1.9476 4.7690 4.7690 4.7696 4.7696 4.8058 4.8058 4.8063 4.8063 k = 0.5000 0.5000 0.4839 ( 4776 PWs) bands (ev): -15.6982 -15.6982 -15.6982 -15.6982 -15.6883 -15.6883 -15.6883 -15.6883 -7.0207 -7.0207 -7.0193 -7.0193 -7.0113 -7.0113 -7.0102 -7.0102 -5.4310 -5.4310 -5.4292 -5.4292 -5.4226 -5.4226 -5.4194 -5.4194 -2.0037 -2.0037 -2.0019 -2.0019 -1.9667 -1.9667 -1.9651 -1.9651 4.7747 4.7747 4.7753 4.7753 4.7932 4.7932 4.7937 4.7937 k = 0.5000 0.5000 0.5000 ( 4776 PWs) bands (ev): -15.6932 -15.6932 -15.6932 -15.6932 -15.6932 -15.6932 -15.6932 -15.6932 -7.0179 -7.0179 -7.0154 -7.0154 -7.0154 -7.0154 -7.0154 -7.0154 -5.4262 -5.4262 -5.4262 -5.4262 -5.4262 -5.4262 -5.4211 -5.4211 -1.9866 -1.9866 -1.9832 -1.9832 -1.9832 -1.9832 -1.9832 -1.9832 4.7822 4.7822 4.7834 4.7834 4.7834 4.7834 4.7834 4.7834 Writing output data file H3N.save init_run : 0.42s CPU 0.26s WALL ( 1 calls) electrons : 168.90s CPU 101.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.21s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 168.90s CPU 101.09s WALL ( 1 calls) v_of_rho : 0.09s CPU 0.05s WALL ( 1 calls) v_h : 0.08s CPU 0.04s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.24s WALL ( 240 calls) cegterg : 148.12s CPU 88.48s WALL ( 282 calls) Called by sum_band: Called by *egterg: h_psi : 108.81s CPU 61.48s WALL ( 4452 calls) s_psi : 2.32s CPU 1.38s WALL ( 4452 calls) g_psi : 0.22s CPU 0.14s WALL ( 3930 calls) cdiaghg : 39.24s CPU 25.95s WALL ( 4170 calls) cegterg:over : 6.06s CPU 3.54s WALL ( 3930 calls) cegterg:upda : 4.82s CPU 3.05s WALL ( 3930 calls) cegterg:last : 2.69s CPU 1.63s WALL ( 762 calls) cdiaghg:chol : 2.29s CPU 1.45s WALL ( 4170 calls) cdiaghg:inve : 0.97s CPU 0.70s WALL ( 4170 calls) cdiaghg:para : 2.22s CPU 1.46s WALL ( 8340 calls) Called by h_psi: h_psi:vloc : 101.43s CPU 57.26s WALL ( 4452 calls) h_psi:vnl : 7.16s CPU 4.08s WALL ( 4452 calls) add_vuspsi : 3.19s CPU 1.77s WALL ( 4452 calls) General routines calbec : 3.94s CPU 2.29s WALL ( 4452 calls) fft : 0.09s CPU 0.04s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 95.62s CPU 53.67s WALL ( 407244 calls) interpolate : 0.06s CPU 0.03s WALL ( 4 calls) davcio : 0.32s CPU 0.58s WALL ( 480 calls) Parallel routines fft_scatter : 39.98s CPU 23.27s WALL ( 407267 calls) PWSCF : 2m58.82s CPU 1m58.60s WALL This run was terminated on: 4: 2:20 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=