Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:23:27 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./BaHI.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 16 4 957 710 106 Max 22 17 5 967 735 117 Sum 1481 1209 349 69175 52193 8159 bravais-lattice index = 14 lattice parameter (alat) = 9.1236 a.u. unit-cell volume = 1237.4857 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.123597 celldm(2)= 1.000000 celldm(3)= 1.629453 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 1.629453 ) 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 0.613703 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 295 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 2) = ( 0.0000000 0.0151515 -0.0000000), wk = 0.0033898 k( 3) = ( 0.0000000 0.0303030 -0.0000000), wk = 0.0033898 k( 4) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0033898 k( 5) = ( 0.0000000 0.0606061 -0.0000000), wk = 0.0033898 k( 6) = ( 0.0000000 0.0757576 -0.0000000), wk = 0.0033898 k( 7) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0033898 k( 8) = ( 0.0000000 0.1060606 -0.0000000), wk = 0.0033898 k( 9) = ( 0.0000000 0.1212121 -0.0000000), wk = 0.0033898 k( 10) = ( 0.0000000 0.1363636 -0.0000000), wk = 0.0033898 k( 11) = ( 0.0000000 0.1515151 -0.0000000), wk = 0.0033898 k( 12) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033898 k( 13) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0033898 k( 14) = ( 0.0000000 0.1969697 -0.0000000), wk = 0.0033898 k( 15) = ( 0.0000000 0.2121212 -0.0000000), wk = 0.0033898 k( 16) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0033898 k( 17) = ( 0.0000000 0.2424242 -0.0000000), wk = 0.0033898 k( 18) = ( 0.0000000 0.2575758 -0.0000000), wk = 0.0033898 k( 19) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0033898 k( 20) = ( 0.0000000 0.2878788 -0.0000000), wk = 0.0033898 k( 21) = ( 0.0000000 0.3030303 -0.0000000), wk = 0.0033898 k( 22) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0033898 k( 23) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033898 k( 24) = ( 0.0000000 0.3484849 -0.0000000), wk = 0.0033898 k( 25) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0033898 k( 26) = ( 0.0000000 0.3787879 -0.0000000), wk = 0.0033898 k( 27) = ( 0.0000000 0.3939394 -0.0000000), wk = 0.0033898 k( 28) = ( 0.0000000 0.4090909 -0.0000000), wk = 0.0033898 k( 29) = ( 0.0000000 0.4242424 -0.0000000), wk = 0.0033898 k( 30) = ( 0.0000000 0.4393939 -0.0000000), wk = 0.0033898 k( 31) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0033898 k( 32) = ( 0.0000000 0.4696970 -0.0000000), wk = 0.0033898 k( 33) = ( 0.0000000 0.4848485 -0.0000000), wk = 0.0033898 k( 34) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033898 k( 35) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033898 k( 36) = ( 0.0151515 0.5000000 -0.0000000), wk = 0.0033898 k( 37) = ( 0.0303030 0.5000000 -0.0000000), wk = 0.0033898 k( 38) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0033898 k( 39) = ( 0.0606061 0.5000000 -0.0000000), wk = 0.0033898 k( 40) = ( 0.0757576 0.5000000 -0.0000000), wk = 0.0033898 k( 41) = ( 0.0909091 0.5000000 -0.0000000), wk = 0.0033898 k( 42) = ( 0.1060606 0.5000000 -0.0000000), wk = 0.0033898 k( 43) = ( 0.1212121 0.5000000 -0.0000000), wk = 0.0033898 k( 44) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0033898 k( 45) = ( 0.1515151 0.5000000 -0.0000000), wk = 0.0033898 k( 46) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033898 k( 47) = ( 0.1818182 0.5000000 -0.0000000), wk = 0.0033898 k( 48) = ( 0.1969697 0.5000000 -0.0000000), wk = 0.0033898 k( 49) = ( 0.2121212 0.5000000 -0.0000000), wk = 0.0033898 k( 50) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0033898 k( 51) = ( 0.2424242 0.5000000 -0.0000000), wk = 0.0033898 k( 52) = ( 0.2575758 0.5000000 -0.0000000), wk = 0.0033898 k( 53) = ( 0.2727273 0.5000000 -0.0000000), wk = 0.0033898 k( 54) = ( 0.2878788 0.5000000 -0.0000000), wk = 0.0033898 k( 55) = ( 0.3030303 0.5000000 -0.0000000), wk = 0.0033898 k( 56) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0033898 k( 57) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033898 k( 58) = ( 0.3484849 0.5000000 -0.0000000), wk = 0.0033898 k( 59) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0033898 k( 60) = ( 0.3787879 0.5000000 -0.0000000), wk = 0.0033898 k( 61) = ( 0.3939394 0.5000000 -0.0000000), wk = 0.0033898 k( 62) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0033898 k( 63) = ( 0.4242424 0.5000000 -0.0000000), wk = 0.0033898 k( 64) = ( 0.4393939 0.5000000 -0.0000000), wk = 0.0033898 k( 65) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0033898 k( 66) = ( 0.4696970 0.5000000 -0.0000000), wk = 0.0033898 k( 67) = ( 0.4848485 0.5000000 -0.0000000), wk = 0.0033898 k( 68) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033898 k( 69) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033898 k( 70) = ( 0.4893617 0.4893617 -0.0000000), wk = 0.0033898 k( 71) = ( 0.4787234 0.4787234 -0.0000000), wk = 0.0033898 k( 72) = ( 0.4680851 0.4680851 -0.0000000), wk = 0.0033898 k( 73) = ( 0.4574468 0.4574468 -0.0000000), wk = 0.0033898 k( 74) = ( 0.4468085 0.4468085 -0.0000000), wk = 0.0033898 k( 75) = ( 0.4361702 0.4361702 -0.0000000), wk = 0.0033898 k( 76) = ( 0.4255319 0.4255319 -0.0000000), wk = 0.0033898 k( 77) = ( 0.4148936 0.4148936 -0.0000000), wk = 0.0033898 k( 78) = ( 0.4042553 0.4042553 -0.0000000), wk = 0.0033898 k( 79) = ( 0.3936170 0.3936170 -0.0000000), wk = 0.0033898 k( 80) = ( 0.3829787 0.3829787 -0.0000000), wk = 0.0033898 k( 81) = ( 0.3723404 0.3723404 -0.0000000), wk = 0.0033898 k( 82) = ( 0.3617021 0.3617021 -0.0000000), wk = 0.0033898 k( 83) = ( 0.3510638 0.3510638 -0.0000000), wk = 0.0033898 k( 84) = ( 0.3404255 0.3404255 -0.0000000), wk = 0.0033898 k( 85) = ( 0.3297872 0.3297872 -0.0000000), wk = 0.0033898 k( 86) = ( 0.3191489 0.3191489 -0.0000000), wk = 0.0033898 k( 87) = ( 0.3085106 0.3085106 -0.0000000), wk = 0.0033898 k( 88) = ( 0.2978723 0.2978723 -0.0000000), wk = 0.0033898 k( 89) = ( 0.2872340 0.2872340 -0.0000000), wk = 0.0033898 k( 90) = ( 0.2765957 0.2765957 -0.0000000), wk = 0.0033898 k( 91) = ( 0.2659574 0.2659574 -0.0000000), wk = 0.0033898 k( 92) = ( 0.2553191 0.2553191 -0.0000000), wk = 0.0033898 k( 93) = ( 0.2446809 0.2446808 -0.0000000), wk = 0.0033898 k( 94) = ( 0.2340425 0.2340425 -0.0000000), wk = 0.0033898 k( 95) = ( 0.2234043 0.2234043 -0.0000000), wk = 0.0033898 k( 96) = ( 0.2127660 0.2127660 -0.0000000), wk = 0.0033898 k( 97) = ( 0.2021277 0.2021277 -0.0000000), wk = 0.0033898 k( 98) = ( 0.1914894 0.1914894 -0.0000000), wk = 0.0033898 k( 99) = ( 0.1808511 0.1808511 -0.0000000), wk = 0.0033898 k( 100) = ( 0.1702128 0.1702128 -0.0000000), wk = 0.0033898 k( 101) = ( 0.1595745 0.1595745 -0.0000000), wk = 0.0033898 k( 102) = ( 0.1489362 0.1489362 -0.0000000), wk = 0.0033898 k( 103) = ( 0.1382979 0.1382979 -0.0000000), wk = 0.0033898 k( 104) = ( 0.1276596 0.1276596 -0.0000000), wk = 0.0033898 k( 105) = ( 0.1170213 0.1170213 -0.0000000), wk = 0.0033898 k( 106) = ( 0.1063830 0.1063830 -0.0000000), wk = 0.0033898 k( 107) = ( 0.0957447 0.0957447 -0.0000000), wk = 0.0033898 k( 108) = ( 0.0851064 0.0851064 -0.0000000), wk = 0.0033898 k( 109) = ( 0.0744681 0.0744681 -0.0000000), wk = 0.0033898 k( 110) = ( 0.0638298 0.0638298 -0.0000000), wk = 0.0033898 k( 111) = ( 0.0531915 0.0531915 -0.0000000), wk = 0.0033898 k( 112) = ( 0.0425532 0.0425532 -0.0000000), wk = 0.0033898 k( 113) = ( 0.0319149 0.0319149 -0.0000000), wk = 0.0033898 k( 114) = ( 0.0212766 0.0212766 -0.0000000), wk = 0.0033898 k( 115) = ( 0.0106383 0.0106383 -0.0000000), wk = 0.0033898 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 118) = ( 0.0000000 0.0000000 0.0153426), wk = 0.0033898 k( 119) = ( 0.0000000 0.0000000 0.0306851), wk = 0.0033898 k( 120) = ( 0.0000000 0.0000000 0.0460277), wk = 0.0033898 k( 121) = ( 0.0000000 0.0000000 0.0613703), wk = 0.0033898 k( 122) = ( 0.0000000 0.0000000 0.0767129), wk = 0.0033898 k( 123) = ( 0.0000000 0.0000000 0.0920554), wk = 0.0033898 k( 124) = ( 0.0000000 0.0000000 0.1073980), wk = 0.0033898 k( 125) = ( 0.0000000 0.0000000 0.1227406), wk = 0.0033898 k( 126) = ( 0.0000000 0.0000000 0.1380831), wk = 0.0033898 k( 127) = ( 0.0000000 0.0000000 0.1534257), wk = 0.0033898 k( 128) = ( 0.0000000 0.0000000 0.1687683), wk = 0.0033898 k( 129) = ( 0.0000000 0.0000000 0.1841108), wk = 0.0033898 k( 130) = ( 0.0000000 0.0000000 0.1994534), wk = 0.0033898 k( 131) = ( 0.0000000 0.0000000 0.2147960), wk = 0.0033898 k( 132) = ( 0.0000000 0.0000000 0.2301386), wk = 0.0033898 k( 133) = ( 0.0000000 0.0000000 0.2454811), wk = 0.0033898 k( 134) = ( 0.0000000 0.0000000 0.2608237), wk = 0.0033898 k( 135) = ( 0.0000000 0.0000000 0.2761663), wk = 0.0033898 k( 136) = ( 0.0000000 0.0000000 0.2915088), wk = 0.0033898 k( 137) = ( 0.0000000 0.0000000 0.3068514), wk = 0.0033898 k( 138) = ( 0.0000000 0.0000000 0.3068514), wk = 0.0033898 k( 139) = ( 0.0000000 0.0151515 0.3068514), wk = 0.0033898 k( 140) = ( 0.0000000 0.0303030 0.3068514), wk = 0.0033898 k( 141) = ( 0.0000000 0.0454546 0.3068514), wk = 0.0033898 k( 142) = ( 0.0000000 0.0606061 0.3068514), wk = 0.0033898 k( 143) = ( 0.0000000 0.0757576 0.3068514), wk = 0.0033898 k( 144) = ( 0.0000000 0.0909091 0.3068514), wk = 0.0033898 k( 145) = ( 0.0000000 0.1060606 0.3068514), wk = 0.0033898 k( 146) = ( 0.0000000 0.1212121 0.3068514), wk = 0.0033898 k( 147) = ( 0.0000000 0.1363636 0.3068514), wk = 0.0033898 k( 148) = ( 0.0000000 0.1515151 0.3068514), wk = 0.0033898 k( 149) = ( 0.0000000 0.1666667 0.3068514), wk = 0.0033898 k( 150) = ( 0.0000000 0.1818182 0.3068514), wk = 0.0033898 k( 151) = ( 0.0000000 0.1969697 0.3068514), wk = 0.0033898 k( 152) = ( 0.0000000 0.2121212 0.3068514), wk = 0.0033898 k( 153) = ( 0.0000000 0.2272727 0.3068514), wk = 0.0033898 k( 154) = ( 0.0000000 0.2424242 0.3068514), wk = 0.0033898 k( 155) = ( 0.0000000 0.2575758 0.3068514), wk = 0.0033898 k( 156) = ( 0.0000000 0.2727273 0.3068514), wk = 0.0033898 k( 157) = ( 0.0000000 0.2878788 0.3068514), wk = 0.0033898 k( 158) = ( 0.0000000 0.3030303 0.3068514), wk = 0.0033898 k( 159) = ( 0.0000000 0.3181818 0.3068514), wk = 0.0033898 k( 160) = ( 0.0000000 0.3333333 0.3068514), wk = 0.0033898 k( 161) = ( 0.0000000 0.3484849 0.3068514), wk = 0.0033898 k( 162) = ( 0.0000000 0.3636364 0.3068514), wk = 0.0033898 k( 163) = ( 0.0000000 0.3787879 0.3068514), wk = 0.0033898 k( 164) = ( 0.0000000 0.3939394 0.3068514), wk = 0.0033898 k( 165) = ( 0.0000000 0.4090909 0.3068514), wk = 0.0033898 k( 166) = ( 0.0000000 0.4242424 0.3068514), wk = 0.0033898 k( 167) = ( 0.0000000 0.4393939 0.3068514), wk = 0.0033898 k( 168) = ( 0.0000000 0.4545455 0.3068514), wk = 0.0033898 k( 169) = ( 0.0000000 0.4696970 0.3068514), wk = 0.0033898 k( 170) = ( 0.0000000 0.4848485 0.3068514), wk = 0.0033898 k( 171) = ( 0.0000000 0.5000000 0.3068514), wk = 0.0033898 k( 172) = ( 0.0000000 0.5000000 0.3068514), wk = 0.0033898 k( 173) = ( 0.0151515 0.5000000 0.3068514), wk = 0.0033898 k( 174) = ( 0.0303030 0.5000000 0.3068514), wk = 0.0033898 k( 175) = ( 0.0454546 0.5000000 0.3068514), wk = 0.0033898 k( 176) = ( 0.0606061 0.5000000 0.3068514), wk = 0.0033898 k( 177) = ( 0.0757576 0.5000000 0.3068514), wk = 0.0033898 k( 178) = ( 0.0909091 0.5000000 0.3068514), wk = 0.0033898 k( 179) = ( 0.1060606 0.5000000 0.3068514), wk = 0.0033898 k( 180) = ( 0.1212121 0.5000000 0.3068514), wk = 0.0033898 k( 181) = ( 0.1363636 0.5000000 0.3068514), wk = 0.0033898 k( 182) = ( 0.1515151 0.5000000 0.3068514), wk = 0.0033898 k( 183) = ( 0.1666667 0.5000000 0.3068514), wk = 0.0033898 k( 184) = ( 0.1818182 0.5000000 0.3068514), wk = 0.0033898 k( 185) = ( 0.1969697 0.5000000 0.3068514), wk = 0.0033898 k( 186) = ( 0.2121212 0.5000000 0.3068514), wk = 0.0033898 k( 187) = ( 0.2272727 0.5000000 0.3068514), wk = 0.0033898 k( 188) = ( 0.2424242 0.5000000 0.3068514), wk = 0.0033898 k( 189) = ( 0.2575758 0.5000000 0.3068514), wk = 0.0033898 k( 190) = ( 0.2727273 0.5000000 0.3068514), wk = 0.0033898 k( 191) = ( 0.2878788 0.5000000 0.3068514), wk = 0.0033898 k( 192) = ( 0.3030303 0.5000000 0.3068514), wk = 0.0033898 k( 193) = ( 0.3181818 0.5000000 0.3068514), wk = 0.0033898 k( 194) = ( 0.3333333 0.5000000 0.3068514), wk = 0.0033898 k( 195) = ( 0.3484849 0.5000000 0.3068514), wk = 0.0033898 k( 196) = ( 0.3636364 0.5000000 0.3068514), wk = 0.0033898 k( 197) = ( 0.3787879 0.5000000 0.3068514), wk = 0.0033898 k( 198) = ( 0.3939394 0.5000000 0.3068514), wk = 0.0033898 k( 199) = ( 0.4090909 0.5000000 0.3068514), wk = 0.0033898 k( 200) = ( 0.4242424 0.5000000 0.3068514), wk = 0.0033898 k( 201) = ( 0.4393939 0.5000000 0.3068514), wk = 0.0033898 k( 202) = ( 0.4545455 0.5000000 0.3068514), wk = 0.0033898 k( 203) = ( 0.4696970 0.5000000 0.3068514), wk = 0.0033898 k( 204) = ( 0.4848485 0.5000000 0.3068514), wk = 0.0033898 k( 205) = ( 0.5000000 0.5000000 0.3068514), wk = 0.0033898 k( 206) = ( 0.5000000 0.5000000 0.3068514), wk = 0.0033898 k( 207) = ( 0.4893617 0.4893617 0.3068514), wk = 0.0033898 k( 208) = ( 0.4787234 0.4787234 0.3068514), wk = 0.0033898 k( 209) = ( 0.4680851 0.4680851 0.3068514), wk = 0.0033898 k( 210) = ( 0.4574468 0.4574468 0.3068514), wk = 0.0033898 k( 211) = ( 0.4468085 0.4468085 0.3068514), wk = 0.0033898 k( 212) = ( 0.4361702 0.4361702 0.3068514), wk = 0.0033898 k( 213) = ( 0.4255319 0.4255319 0.3068514), wk = 0.0033898 k( 214) = ( 0.4148936 0.4148936 0.3068514), wk = 0.0033898 k( 215) = ( 0.4042553 0.4042553 0.3068514), wk = 0.0033898 k( 216) = ( 0.3936170 0.3936170 0.3068514), wk = 0.0033898 k( 217) = ( 0.3829787 0.3829787 0.3068514), wk = 0.0033898 k( 218) = ( 0.3723404 0.3723404 0.3068514), wk = 0.0033898 k( 219) = ( 0.3617021 0.3617021 0.3068514), wk = 0.0033898 k( 220) = ( 0.3510638 0.3510638 0.3068514), wk = 0.0033898 k( 221) = ( 0.3404255 0.3404255 0.3068514), wk = 0.0033898 k( 222) = ( 0.3297872 0.3297872 0.3068514), wk = 0.0033898 k( 223) = ( 0.3191489 0.3191489 0.3068514), wk = 0.0033898 k( 224) = ( 0.3085106 0.3085106 0.3068514), wk = 0.0033898 k( 225) = ( 0.2978723 0.2978723 0.3068514), wk = 0.0033898 k( 226) = ( 0.2872340 0.2872340 0.3068514), wk = 0.0033898 k( 227) = ( 0.2765957 0.2765957 0.3068514), wk = 0.0033898 k( 228) = ( 0.2659574 0.2659574 0.3068514), wk = 0.0033898 k( 229) = ( 0.2553191 0.2553191 0.3068514), wk = 0.0033898 k( 230) = ( 0.2446809 0.2446808 0.3068514), wk = 0.0033898 k( 231) = ( 0.2340425 0.2340425 0.3068514), wk = 0.0033898 k( 232) = ( 0.2234043 0.2234043 0.3068514), wk = 0.0033898 k( 233) = ( 0.2127660 0.2127660 0.3068514), wk = 0.0033898 k( 234) = ( 0.2021277 0.2021277 0.3068514), wk = 0.0033898 k( 235) = ( 0.1914894 0.1914894 0.3068514), wk = 0.0033898 k( 236) = ( 0.1808511 0.1808511 0.3068514), wk = 0.0033898 k( 237) = ( 0.1702128 0.1702128 0.3068514), wk = 0.0033898 k( 238) = ( 0.1595745 0.1595745 0.3068514), wk = 0.0033898 k( 239) = ( 0.1489362 0.1489362 0.3068514), wk = 0.0033898 k( 240) = ( 0.1382979 0.1382979 0.3068514), wk = 0.0033898 k( 241) = ( 0.1276596 0.1276596 0.3068514), wk = 0.0033898 k( 242) = ( 0.1170213 0.1170213 0.3068514), wk = 0.0033898 k( 243) = ( 0.1063830 0.1063830 0.3068514), wk = 0.0033898 k( 244) = ( 0.0957447 0.0957447 0.3068514), wk = 0.0033898 k( 245) = ( 0.0851064 0.0851064 0.3068514), wk = 0.0033898 k( 246) = ( 0.0744681 0.0744681 0.3068514), wk = 0.0033898 k( 247) = ( 0.0638298 0.0638298 0.3068514), wk = 0.0033898 k( 248) = ( 0.0531915 0.0531915 0.3068514), wk = 0.0033898 k( 249) = ( 0.0425532 0.0425532 0.3068514), wk = 0.0033898 k( 250) = ( 0.0319149 0.0319149 0.3068514), wk = 0.0033898 k( 251) = ( 0.0212766 0.0212766 0.3068514), wk = 0.0033898 k( 252) = ( 0.0106383 0.0106383 0.3068514), wk = 0.0033898 k( 253) = ( 0.0000000 0.0000000 0.3068514), wk = 0.0033898 k( 254) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033898 k( 255) = ( 0.0000000 0.5000000 0.0153426), wk = 0.0033898 k( 256) = ( 0.0000000 0.5000000 0.0306851), wk = 0.0033898 k( 257) = ( 0.0000000 0.5000000 0.0460277), wk = 0.0033898 k( 258) = ( 0.0000000 0.5000000 0.0613703), wk = 0.0033898 k( 259) = ( 0.0000000 0.5000000 0.0767129), wk = 0.0033898 k( 260) = ( 0.0000000 0.5000000 0.0920554), wk = 0.0033898 k( 261) = ( 0.0000000 0.5000000 0.1073980), wk = 0.0033898 k( 262) = ( 0.0000000 0.5000000 0.1227406), wk = 0.0033898 k( 263) = ( 0.0000000 0.5000000 0.1380831), wk = 0.0033898 k( 264) = ( 0.0000000 0.5000000 0.1534257), wk = 0.0033898 k( 265) = ( 0.0000000 0.5000000 0.1687683), wk = 0.0033898 k( 266) = ( 0.0000000 0.5000000 0.1841108), wk = 0.0033898 k( 267) = ( 0.0000000 0.5000000 0.1994534), wk = 0.0033898 k( 268) = ( 0.0000000 0.5000000 0.2147960), wk = 0.0033898 k( 269) = ( 0.0000000 0.5000000 0.2301386), wk = 0.0033898 k( 270) = ( 0.0000000 0.5000000 0.2454811), wk = 0.0033898 k( 271) = ( 0.0000000 0.5000000 0.2608237), wk = 0.0033898 k( 272) = ( 0.0000000 0.5000000 0.2761663), wk = 0.0033898 k( 273) = ( 0.0000000 0.5000000 0.2915088), wk = 0.0033898 k( 274) = ( 0.0000000 0.5000000 0.3068514), wk = 0.0033898 k( 275) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033898 k( 276) = ( 0.5000000 0.5000000 0.0153426), wk = 0.0033898 k( 277) = ( 0.5000000 0.5000000 0.0306851), wk = 0.0033898 k( 278) = ( 0.5000000 0.5000000 0.0460277), wk = 0.0033898 k( 279) = ( 0.5000000 0.5000000 0.0613703), wk = 0.0033898 k( 280) = ( 0.5000000 0.5000000 0.0767129), wk = 0.0033898 k( 281) = ( 0.5000000 0.5000000 0.0920554), wk = 0.0033898 k( 282) = ( 0.5000000 0.5000000 0.1073980), wk = 0.0033898 k( 283) = ( 0.5000000 0.5000000 0.1227406), wk = 0.0033898 k( 284) = ( 0.5000000 0.5000000 0.1380831), wk = 0.0033898 k( 285) = ( 0.5000000 0.5000000 0.1534257), wk = 0.0033898 k( 286) = ( 0.5000000 0.5000000 0.1687683), wk = 0.0033898 k( 287) = ( 0.5000000 0.5000000 0.1841108), wk = 0.0033898 k( 288) = ( 0.5000000 0.5000000 0.1994534), wk = 0.0033898 k( 289) = ( 0.5000000 0.5000000 0.2147960), wk = 0.0033898 k( 290) = ( 0.5000000 0.5000000 0.2301386), wk = 0.0033898 k( 291) = ( 0.5000000 0.5000000 0.2454811), wk = 0.0033898 k( 292) = ( 0.5000000 0.5000000 0.2608237), wk = 0.0033898 k( 293) = ( 0.5000000 0.5000000 0.2761663), wk = 0.0033898 k( 294) = ( 0.5000000 0.5000000 0.2915088), wk = 0.0033898 k( 295) = ( 0.5000000 0.5000000 0.3068514), wk = 0.0033898 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 2) = ( 0.0000000 0.0151515 -0.0000000), wk = 0.0033898 k( 3) = ( 0.0000000 0.0303030 0.0000000), wk = 0.0033898 k( 4) = ( 0.0000000 0.0454546 0.0000000), wk = 0.0033898 k( 5) = ( 0.0000000 0.0606061 0.0000000), wk = 0.0033898 k( 6) = ( 0.0000000 0.0757576 -0.0000000), wk = 0.0033898 k( 7) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0033898 k( 8) = ( 0.0000000 0.1060606 -0.0000000), wk = 0.0033898 k( 9) = ( 0.0000000 0.1212121 0.0000000), wk = 0.0033898 k( 10) = ( 0.0000000 0.1363636 0.0000000), wk = 0.0033898 k( 11) = ( 0.0000000 0.1515151 -0.0000000), wk = 0.0033898 k( 12) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033898 k( 13) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0033898 k( 14) = ( 0.0000000 0.1969697 0.0000000), wk = 0.0033898 k( 15) = ( 0.0000000 0.2121212 0.0000000), wk = 0.0033898 k( 16) = ( 0.0000000 0.2272727 0.0000000), wk = 0.0033898 k( 17) = ( 0.0000000 0.2424242 0.0000000), wk = 0.0033898 k( 18) = ( 0.0000000 0.2575758 -0.0000000), wk = 0.0033898 k( 19) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0033898 k( 20) = ( 0.0000000 0.2878788 0.0000000), wk = 0.0033898 k( 21) = ( 0.0000000 0.3030303 -0.0000000), wk = 0.0033898 k( 22) = ( 0.0000000 0.3181818 0.0000000), wk = 0.0033898 k( 23) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033898 k( 24) = ( 0.0000000 0.3484849 0.0000000), wk = 0.0033898 k( 25) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0033898 k( 26) = ( 0.0000000 0.3787879 0.0000000), wk = 0.0033898 k( 27) = ( 0.0000000 0.3939394 0.0000000), wk = 0.0033898 k( 28) = ( 0.0000000 0.4090909 0.0000000), wk = 0.0033898 k( 29) = ( 0.0000000 0.4242424 0.0000000), wk = 0.0033898 k( 30) = ( 0.0000000 0.4393939 0.0000000), wk = 0.0033898 k( 31) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0033898 k( 32) = ( 0.0000000 0.4696970 0.0000000), wk = 0.0033898 k( 33) = ( 0.0000000 0.4848485 0.0000000), wk = 0.0033898 k( 34) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033898 k( 35) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033898 k( 36) = ( 0.0151515 0.5000000 0.0000000), wk = 0.0033898 k( 37) = ( 0.0303030 0.5000000 -0.0000000), wk = 0.0033898 k( 38) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0033898 k( 39) = ( 0.0606061 0.5000000 0.0000000), wk = 0.0033898 k( 40) = ( 0.0757576 0.5000000 0.0000000), wk = 0.0033898 k( 41) = ( 0.0909091 0.5000000 0.0000000), wk = 0.0033898 k( 42) = ( 0.1060606 0.5000000 0.0000000), wk = 0.0033898 k( 43) = ( 0.1212121 0.5000000 0.0000000), wk = 0.0033898 k( 44) = ( 0.1363636 0.5000000 0.0000000), wk = 0.0033898 k( 45) = ( 0.1515151 0.5000000 -0.0000000), wk = 0.0033898 k( 46) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033898 k( 47) = ( 0.1818182 0.5000000 -0.0000000), wk = 0.0033898 k( 48) = ( 0.1969697 0.5000000 -0.0000000), wk = 0.0033898 k( 49) = ( 0.2121212 0.5000000 0.0000000), wk = 0.0033898 k( 50) = ( 0.2272727 0.5000000 0.0000000), wk = 0.0033898 k( 51) = ( 0.2424242 0.5000000 -0.0000000), wk = 0.0033898 k( 52) = ( 0.2575758 0.5000000 0.0000000), wk = 0.0033898 k( 53) = ( 0.2727273 0.5000000 0.0000000), wk = 0.0033898 k( 54) = ( 0.2878788 0.5000000 -0.0000000), wk = 0.0033898 k( 55) = ( 0.3030303 0.5000000 -0.0000000), wk = 0.0033898 k( 56) = ( 0.3181818 0.5000000 0.0000000), wk = 0.0033898 k( 57) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033898 k( 58) = ( 0.3484849 0.5000000 -0.0000000), wk = 0.0033898 k( 59) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0033898 k( 60) = ( 0.3787879 0.5000000 0.0000000), wk = 0.0033898 k( 61) = ( 0.3939394 0.5000000 -0.0000000), wk = 0.0033898 k( 62) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0033898 k( 63) = ( 0.4242424 0.5000000 -0.0000000), wk = 0.0033898 k( 64) = ( 0.4393939 0.5000000 -0.0000000), wk = 0.0033898 k( 65) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0033898 k( 66) = ( 0.4696970 0.5000000 -0.0000000), wk = 0.0033898 k( 67) = ( 0.4848485 0.5000000 -0.0000000), wk = 0.0033898 k( 68) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033898 k( 69) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033898 k( 70) = ( 0.4893617 0.4893617 -0.0000000), wk = 0.0033898 k( 71) = ( 0.4787234 0.4787234 -0.0000000), wk = 0.0033898 k( 72) = ( 0.4680851 0.4680851 -0.0000000), wk = 0.0033898 k( 73) = ( 0.4574468 0.4574468 -0.0000000), wk = 0.0033898 k( 74) = ( 0.4468085 0.4468085 0.0000000), wk = 0.0033898 k( 75) = ( 0.4361702 0.4361702 -0.0000000), wk = 0.0033898 k( 76) = ( 0.4255319 0.4255319 -0.0000000), wk = 0.0033898 k( 77) = ( 0.4148936 0.4148936 -0.0000000), wk = 0.0033898 k( 78) = ( 0.4042553 0.4042553 -0.0000000), wk = 0.0033898 k( 79) = ( 0.3936170 0.3936170 0.0000000), wk = 0.0033898 k( 80) = ( 0.3829787 0.3829787 -0.0000000), wk = 0.0033898 k( 81) = ( 0.3723404 0.3723404 0.0000000), wk = 0.0033898 k( 82) = ( 0.3617021 0.3617021 -0.0000000), wk = 0.0033898 k( 83) = ( 0.3510638 0.3510638 -0.0000000), wk = 0.0033898 k( 84) = ( 0.3404255 0.3404255 -0.0000000), wk = 0.0033898 k( 85) = ( 0.3297872 0.3297872 -0.0000000), wk = 0.0033898 k( 86) = ( 0.3191489 0.3191489 -0.0000000), wk = 0.0033898 k( 87) = ( 0.3085106 0.3085106 -0.0000000), wk = 0.0033898 k( 88) = ( 0.2978723 0.2978723 0.0000000), wk = 0.0033898 k( 89) = ( 0.2872340 0.2872340 -0.0000000), wk = 0.0033898 k( 90) = ( 0.2765957 0.2765957 0.0000000), wk = 0.0033898 k( 91) = ( 0.2659574 0.2659574 0.0000000), wk = 0.0033898 k( 92) = ( 0.2553191 0.2553191 0.0000000), wk = 0.0033898 k( 93) = ( 0.2446809 0.2446809 -0.0000000), wk = 0.0033898 k( 94) = ( 0.2340425 0.2340425 -0.0000000), wk = 0.0033898 k( 95) = ( 0.2234043 0.2234043 -0.0000000), wk = 0.0033898 k( 96) = ( 0.2127660 0.2127660 -0.0000000), wk = 0.0033898 k( 97) = ( 0.2021277 0.2021277 -0.0000000), wk = 0.0033898 k( 98) = ( 0.1914894 0.1914894 -0.0000000), wk = 0.0033898 k( 99) = ( 0.1808511 0.1808511 -0.0000000), wk = 0.0033898 k( 100) = ( 0.1702128 0.1702128 -0.0000000), wk = 0.0033898 k( 101) = ( 0.1595745 0.1595745 -0.0000000), wk = 0.0033898 k( 102) = ( 0.1489362 0.1489362 0.0000000), wk = 0.0033898 k( 103) = ( 0.1382979 0.1382979 0.0000000), wk = 0.0033898 k( 104) = ( 0.1276596 0.1276596 0.0000000), wk = 0.0033898 k( 105) = ( 0.1170213 0.1170213 0.0000000), wk = 0.0033898 k( 106) = ( 0.1063830 0.1063830 -0.0000000), wk = 0.0033898 k( 107) = ( 0.0957447 0.0957447 -0.0000000), wk = 0.0033898 k( 108) = ( 0.0851064 0.0851064 -0.0000000), wk = 0.0033898 k( 109) = ( 0.0744681 0.0744681 -0.0000000), wk = 0.0033898 k( 110) = ( 0.0638298 0.0638298 0.0000000), wk = 0.0033898 k( 111) = ( 0.0531915 0.0531915 -0.0000000), wk = 0.0033898 k( 112) = ( 0.0425532 0.0425532 -0.0000000), wk = 0.0033898 k( 113) = ( 0.0319149 0.0319149 -0.0000000), wk = 0.0033898 k( 114) = ( 0.0212766 0.0212766 -0.0000000), wk = 0.0033898 k( 115) = ( 0.0106383 0.0106383 -0.0000000), wk = 0.0033898 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 118) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0033898 k( 119) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0033898 k( 120) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0033898 k( 121) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0033898 k( 122) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0033898 k( 123) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0033898 k( 124) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0033898 k( 125) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0033898 k( 126) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0033898 k( 127) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0033898 k( 128) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0033898 k( 129) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0033898 k( 130) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0033898 k( 131) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0033898 k( 132) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0033898 k( 133) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0033898 k( 134) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0033898 k( 135) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0033898 k( 136) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0033898 k( 137) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033898 k( 138) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033898 k( 139) = ( 0.0000000 0.0151515 0.5000000), wk = 0.0033898 k( 140) = ( 0.0000000 0.0303030 0.5000000), wk = 0.0033898 k( 141) = ( 0.0000000 0.0454546 0.5000000), wk = 0.0033898 k( 142) = ( 0.0000000 0.0606061 0.5000000), wk = 0.0033898 k( 143) = ( 0.0000000 0.0757576 0.5000000), wk = 0.0033898 k( 144) = ( 0.0000000 0.0909091 0.5000000), wk = 0.0033898 k( 145) = ( 0.0000000 0.1060606 0.5000000), wk = 0.0033898 k( 146) = ( 0.0000000 0.1212121 0.5000000), wk = 0.0033898 k( 147) = ( 0.0000000 0.1363636 0.5000000), wk = 0.0033898 k( 148) = ( 0.0000000 0.1515151 0.5000000), wk = 0.0033898 k( 149) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0033898 k( 150) = ( 0.0000000 0.1818182 0.5000000), wk = 0.0033898 k( 151) = ( 0.0000000 0.1969697 0.5000000), wk = 0.0033898 k( 152) = ( 0.0000000 0.2121212 0.5000000), wk = 0.0033898 k( 153) = ( 0.0000000 0.2272727 0.5000000), wk = 0.0033898 k( 154) = ( 0.0000000 0.2424242 0.5000000), wk = 0.0033898 k( 155) = ( 0.0000000 0.2575758 0.5000000), wk = 0.0033898 k( 156) = ( 0.0000000 0.2727273 0.5000000), wk = 0.0033898 k( 157) = ( 0.0000000 0.2878788 0.5000000), wk = 0.0033898 k( 158) = ( 0.0000000 0.3030303 0.5000000), wk = 0.0033898 k( 159) = ( 0.0000000 0.3181818 0.5000000), wk = 0.0033898 k( 160) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0033898 k( 161) = ( 0.0000000 0.3484849 0.5000000), wk = 0.0033898 k( 162) = ( 0.0000000 0.3636364 0.5000000), wk = 0.0033898 k( 163) = ( 0.0000000 0.3787879 0.5000000), wk = 0.0033898 k( 164) = ( 0.0000000 0.3939394 0.5000000), wk = 0.0033898 k( 165) = ( 0.0000000 0.4090909 0.5000000), wk = 0.0033898 k( 166) = ( 0.0000000 0.4242424 0.5000000), wk = 0.0033898 k( 167) = ( 0.0000000 0.4393939 0.5000000), wk = 0.0033898 k( 168) = ( 0.0000000 0.4545455 0.5000000), wk = 0.0033898 k( 169) = ( 0.0000000 0.4696970 0.5000000), wk = 0.0033898 k( 170) = ( 0.0000000 0.4848485 0.5000000), wk = 0.0033898 k( 171) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033898 k( 172) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033898 k( 173) = ( 0.0151515 0.5000000 0.5000000), wk = 0.0033898 k( 174) = ( 0.0303030 0.5000000 0.5000000), wk = 0.0033898 k( 175) = ( 0.0454546 0.5000000 0.5000000), wk = 0.0033898 k( 176) = ( 0.0606061 0.5000000 0.5000000), wk = 0.0033898 k( 177) = ( 0.0757576 0.5000000 0.5000000), wk = 0.0033898 k( 178) = ( 0.0909091 0.5000000 0.5000000), wk = 0.0033898 k( 179) = ( 0.1060606 0.5000000 0.5000000), wk = 0.0033898 k( 180) = ( 0.1212121 0.5000000 0.5000000), wk = 0.0033898 k( 181) = ( 0.1363636 0.5000000 0.5000000), wk = 0.0033898 k( 182) = ( 0.1515151 0.5000000 0.5000000), wk = 0.0033898 k( 183) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0033898 k( 184) = ( 0.1818182 0.5000000 0.5000000), wk = 0.0033898 k( 185) = ( 0.1969697 0.5000000 0.5000000), wk = 0.0033898 k( 186) = ( 0.2121212 0.5000000 0.5000000), wk = 0.0033898 k( 187) = ( 0.2272727 0.5000000 0.5000000), wk = 0.0033898 k( 188) = ( 0.2424242 0.5000000 0.5000000), wk = 0.0033898 k( 189) = ( 0.2575758 0.5000000 0.5000000), wk = 0.0033898 k( 190) = ( 0.2727273 0.5000000 0.5000000), wk = 0.0033898 k( 191) = ( 0.2878788 0.5000000 0.5000000), wk = 0.0033898 k( 192) = ( 0.3030303 0.5000000 0.5000000), wk = 0.0033898 k( 193) = ( 0.3181818 0.5000000 0.5000000), wk = 0.0033898 k( 194) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0033898 k( 195) = ( 0.3484849 0.5000000 0.5000000), wk = 0.0033898 k( 196) = ( 0.3636364 0.5000000 0.5000000), wk = 0.0033898 k( 197) = ( 0.3787879 0.5000000 0.5000000), wk = 0.0033898 k( 198) = ( 0.3939394 0.5000000 0.5000000), wk = 0.0033898 k( 199) = ( 0.4090909 0.5000000 0.5000000), wk = 0.0033898 k( 200) = ( 0.4242424 0.5000000 0.5000000), wk = 0.0033898 k( 201) = ( 0.4393939 0.5000000 0.5000000), wk = 0.0033898 k( 202) = ( 0.4545455 0.5000000 0.5000000), wk = 0.0033898 k( 203) = ( 0.4696970 0.5000000 0.5000000), wk = 0.0033898 k( 204) = ( 0.4848485 0.5000000 0.5000000), wk = 0.0033898 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033898 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033898 k( 207) = ( 0.4893617 0.4893617 0.5000000), wk = 0.0033898 k( 208) = ( 0.4787234 0.4787234 0.5000000), wk = 0.0033898 k( 209) = ( 0.4680851 0.4680851 0.5000000), wk = 0.0033898 k( 210) = ( 0.4574468 0.4574468 0.5000000), wk = 0.0033898 k( 211) = ( 0.4468085 0.4468085 0.5000000), wk = 0.0033898 k( 212) = ( 0.4361702 0.4361702 0.5000000), wk = 0.0033898 k( 213) = ( 0.4255319 0.4255319 0.5000000), wk = 0.0033898 k( 214) = ( 0.4148936 0.4148936 0.5000000), wk = 0.0033898 k( 215) = ( 0.4042553 0.4042553 0.5000000), wk = 0.0033898 k( 216) = ( 0.3936170 0.3936170 0.5000000), wk = 0.0033898 k( 217) = ( 0.3829787 0.3829787 0.5000000), wk = 0.0033898 k( 218) = ( 0.3723404 0.3723404 0.5000000), wk = 0.0033898 k( 219) = ( 0.3617021 0.3617021 0.5000000), wk = 0.0033898 k( 220) = ( 0.3510638 0.3510638 0.5000000), wk = 0.0033898 k( 221) = ( 0.3404255 0.3404255 0.5000000), wk = 0.0033898 k( 222) = ( 0.3297872 0.3297872 0.5000000), wk = 0.0033898 k( 223) = ( 0.3191489 0.3191489 0.5000000), wk = 0.0033898 k( 224) = ( 0.3085106 0.3085106 0.5000000), wk = 0.0033898 k( 225) = ( 0.2978723 0.2978723 0.5000000), wk = 0.0033898 k( 226) = ( 0.2872340 0.2872340 0.5000000), wk = 0.0033898 k( 227) = ( 0.2765957 0.2765957 0.5000000), wk = 0.0033898 k( 228) = ( 0.2659574 0.2659574 0.5000000), wk = 0.0033898 k( 229) = ( 0.2553191 0.2553191 0.5000000), wk = 0.0033898 k( 230) = ( 0.2446809 0.2446809 0.5000000), wk = 0.0033898 k( 231) = ( 0.2340425 0.2340425 0.5000000), wk = 0.0033898 k( 232) = ( 0.2234043 0.2234043 0.5000000), wk = 0.0033898 k( 233) = ( 0.2127660 0.2127660 0.5000000), wk = 0.0033898 k( 234) = ( 0.2021277 0.2021277 0.5000000), wk = 0.0033898 k( 235) = ( 0.1914894 0.1914894 0.5000000), wk = 0.0033898 k( 236) = ( 0.1808511 0.1808511 0.5000000), wk = 0.0033898 k( 237) = ( 0.1702128 0.1702128 0.5000000), wk = 0.0033898 k( 238) = ( 0.1595745 0.1595745 0.5000000), wk = 0.0033898 k( 239) = ( 0.1489362 0.1489362 0.5000000), wk = 0.0033898 k( 240) = ( 0.1382979 0.1382979 0.5000000), wk = 0.0033898 k( 241) = ( 0.1276596 0.1276596 0.5000000), wk = 0.0033898 k( 242) = ( 0.1170213 0.1170213 0.5000000), wk = 0.0033898 k( 243) = ( 0.1063830 0.1063830 0.5000000), wk = 0.0033898 k( 244) = ( 0.0957447 0.0957447 0.5000000), wk = 0.0033898 k( 245) = ( 0.0851064 0.0851064 0.5000000), wk = 0.0033898 k( 246) = ( 0.0744681 0.0744681 0.5000000), wk = 0.0033898 k( 247) = ( 0.0638298 0.0638298 0.5000000), wk = 0.0033898 k( 248) = ( 0.0531915 0.0531915 0.5000000), wk = 0.0033898 k( 249) = ( 0.0425532 0.0425532 0.5000000), wk = 0.0033898 k( 250) = ( 0.0319149 0.0319149 0.5000000), wk = 0.0033898 k( 251) = ( 0.0212766 0.0212766 0.5000000), wk = 0.0033898 k( 252) = ( 0.0106383 0.0106383 0.5000000), wk = 0.0033898 k( 253) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033898 k( 254) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033898 k( 255) = ( 0.0000000 0.5000000 0.0250000), wk = 0.0033898 k( 256) = ( 0.0000000 0.5000000 0.0500000), wk = 0.0033898 k( 257) = ( 0.0000000 0.5000000 0.0750000), wk = 0.0033898 k( 258) = ( 0.0000000 0.5000000 0.1000000), wk = 0.0033898 k( 259) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0033898 k( 260) = ( 0.0000000 0.5000000 0.1500000), wk = 0.0033898 k( 261) = ( 0.0000000 0.5000000 0.1750000), wk = 0.0033898 k( 262) = ( 0.0000000 0.5000000 0.2000000), wk = 0.0033898 k( 263) = ( 0.0000000 0.5000000 0.2250000), wk = 0.0033898 k( 264) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0033898 k( 265) = ( 0.0000000 0.5000000 0.2750000), wk = 0.0033898 k( 266) = ( 0.0000000 0.5000000 0.3000000), wk = 0.0033898 k( 267) = ( 0.0000000 0.5000000 0.3250000), wk = 0.0033898 k( 268) = ( 0.0000000 0.5000000 0.3500000), wk = 0.0033898 k( 269) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0033898 k( 270) = ( 0.0000000 0.5000000 0.4000000), wk = 0.0033898 k( 271) = ( 0.0000000 0.5000000 0.4250000), wk = 0.0033898 k( 272) = ( 0.0000000 0.5000000 0.4500000), wk = 0.0033898 k( 273) = ( 0.0000000 0.5000000 0.4750000), wk = 0.0033898 k( 274) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033898 k( 275) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033898 k( 276) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0033898 k( 277) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0033898 k( 278) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0033898 k( 279) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0033898 k( 280) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0033898 k( 281) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0033898 k( 282) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0033898 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0033898 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0033898 k( 285) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0033898 k( 286) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0033898 k( 287) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0033898 k( 288) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0033898 k( 289) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0033898 k( 290) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0033898 k( 291) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0033898 k( 292) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0033898 k( 293) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0033898 k( 294) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0033898 k( 295) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033898 Dense grid: 69175 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 52193 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 214, 44) NL pseudopotentials 0.23 Mb ( 107, 142) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 958) G-vector shells 0.00 Mb ( 489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 214, 176) Each subspace H/S matrix 0.01 Mb ( 29, 29) Each matrix 0.19 Mb ( 142, 2, 44) The potential is recalculated from file : ./BaHI.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.7 secs Computing kpt #: 2 total cpu time spent up to now is 4.6 secs Computing kpt #: 3 total cpu time spent up to now is 5.6 secs Computing kpt #: 4 total cpu time spent up to now is 6.5 secs Computing kpt #: 5 total cpu time spent up to now is 7.4 secs Computing kpt #: 6 total cpu time spent up to now is 8.2 secs Computing kpt #: 7 total cpu time spent up to now is 9.1 secs Computing kpt #: 8 total cpu time spent up to now is 10.0 secs Computing kpt #: 9 total cpu time spent up to now is 10.9 secs Computing kpt #: 10 total cpu time spent up to now is 11.7 secs Computing kpt #: 11 total cpu time spent up to now is 12.6 secs Computing kpt #: 12 total cpu time spent up to now is 13.5 secs Computing kpt #: 13 total cpu time spent up to now is 14.5 secs Computing kpt #: 14 total cpu time spent up to now is 15.4 secs Computing kpt #: 15 total cpu time spent up to now is 16.3 secs Computing kpt #: 16 total cpu time spent up to now is 17.2 secs Computing kpt #: 17 total cpu time spent up to now is 18.1 secs Computing kpt #: 18 total cpu time spent up to now is 19.2 secs Computing kpt #: 19 total cpu time spent up to now is 20.1 secs Computing kpt #: 20 total cpu time spent up to now is 20.9 secs Computing kpt #: 21 total cpu time spent up to now is 21.8 secs Computing kpt #: 22 total cpu time spent up to now is 22.7 secs Computing kpt #: 23 total cpu time spent up to now is 23.7 secs Computing kpt #: 24 total cpu time spent up to now is 24.6 secs Computing kpt #: 25 total cpu time spent up to now is 25.6 secs Computing kpt #: 26 total cpu time spent up to now is 26.4 secs Computing kpt #: 27 total cpu time spent up to now is 27.3 secs Computing kpt #: 28 total cpu time spent up to now is 28.1 secs Computing kpt #: 29 total cpu time spent up to now is 28.9 secs Computing kpt #: 30 total cpu time spent up to now is 29.9 secs Computing kpt #: 31 total cpu time spent up to now is 30.8 secs Computing kpt #: 32 total cpu time spent up to now is 31.7 secs Computing kpt #: 33 total cpu time spent up to now is 32.5 secs Computing kpt #: 34 total cpu time spent up to now is 33.3 secs Computing kpt #: 35 total cpu time spent up to now is 34.3 secs Computing kpt #: 36 total cpu time spent up to now is 35.2 secs Computing kpt #: 37 total cpu time spent up to now is 36.1 secs Computing kpt #: 38 total cpu time spent up to now is 36.9 secs Computing kpt #: 39 total cpu time spent up to now is 37.8 secs Computing kpt #: 40 total cpu time spent up to now is 38.7 secs Computing kpt #: 41 total cpu time spent up to now is 39.5 secs Computing kpt #: 42 total cpu time spent up to now is 40.3 secs Computing kpt #: 43 total cpu time spent up to now is 41.4 secs Computing kpt #: 44 total cpu time spent up to now is 42.2 secs Computing kpt #: 45 total cpu time spent up to now is 43.0 secs Computing kpt #: 46 total cpu time spent up to now is 43.8 secs Computing kpt #: 47 total cpu time spent up to now is 44.6 secs Computing kpt #: 48 total cpu time spent up to now is 45.4 secs Computing kpt #: 49 total cpu time spent up to now is 46.3 secs Computing kpt #: 50 total cpu time spent up to now is 47.3 secs Computing kpt #: 51 total cpu time spent up to now is 48.0 secs Computing kpt #: 52 total cpu time spent up to now is 48.8 secs Computing kpt #: 53 total cpu time spent up to now is 49.7 secs Computing kpt #: 54 total cpu time spent up to now is 50.5 secs Computing kpt #: 55 total cpu time spent up to now is 51.4 secs Computing kpt #: 56 total cpu time spent up to now is 52.2 secs Computing kpt #: 57 total cpu time spent up to now is 53.2 secs Computing kpt #: 58 total cpu time spent up to now is 54.3 secs Computing kpt #: 59 total cpu time spent up to now is 55.2 secs Computing kpt #: 60 total cpu time spent up to now is 56.2 secs Computing kpt #: 61 total cpu time spent up to now is 57.2 secs Computing kpt #: 62 total cpu time spent up to now is 58.3 secs Computing kpt #: 63 total cpu time spent up to now is 59.5 secs Computing kpt #: 64 total cpu time spent up to now is 60.6 secs Computing kpt #: 65 total cpu time spent up to now is 61.7 secs Computing kpt #: 66 total cpu time spent up to now is 62.9 secs Computing kpt #: 67 total cpu time spent up to now is 64.1 secs Computing kpt #: 68 total cpu time spent up to now is 65.3 secs Computing kpt #: 69 total cpu time spent up to now is 66.4 secs Computing kpt #: 70 total cpu time spent up to now is 67.5 secs Computing kpt #: 71 total cpu time spent up to now is 68.5 secs Computing kpt #: 72 total cpu time spent up to now is 69.7 secs Computing kpt #: 73 total cpu time spent up to now is 70.8 secs Computing kpt #: 74 total cpu time spent up to now is 72.0 secs Computing kpt #: 75 total cpu time spent up to now is 73.0 secs Computing kpt #: 76 total cpu time spent up to now is 74.1 secs Computing kpt #: 77 total cpu time spent up to now is 75.2 secs Computing kpt #: 78 total cpu time spent up to now is 76.4 secs Computing kpt #: 79 total cpu time spent up to now is 77.9 secs Computing kpt #: 80 total cpu time spent up to now is 78.8 secs Computing kpt #: 81 total cpu time spent up to now is 79.7 secs Computing kpt #: 82 total cpu time spent up to now is 80.8 secs Computing kpt #: 83 total cpu time spent up to now is 81.7 secs Computing kpt #: 84 total cpu time spent up to now is 82.8 secs Computing kpt #: 85 total cpu time spent up to now is 83.7 secs Computing kpt #: 86 total cpu time spent up to now is 84.7 secs Computing kpt #: 87 total cpu time spent up to now is 85.6 secs Computing kpt #: 88 total cpu time spent up to now is 86.4 secs Computing kpt #: 89 total cpu time spent up to now is 87.3 secs Computing kpt #: 90 total cpu time spent up to now is 88.1 secs Computing kpt #: 91 total cpu time spent up to now is 89.0 secs Computing kpt #: 92 total cpu time spent up to now is 89.9 secs Computing kpt #: 93 total cpu time spent up to now is 90.8 secs Computing kpt #: 94 total cpu time spent up to now is 91.7 secs Computing kpt #: 95 total cpu time spent up to now is 92.5 secs Computing kpt #: 96 total cpu time spent up to now is 93.3 secs Computing kpt #: 97 total cpu time spent up to now is 94.2 secs Computing kpt #: 98 total cpu time spent up to now is 95.1 secs Computing kpt #: 99 total cpu time spent up to now is 95.9 secs Computing kpt #: 100 total cpu time spent up to now is 96.7 secs Computing kpt #: 101 total cpu time spent up to now is 97.6 secs Computing kpt #: 102 total cpu time spent up to now is 98.5 secs Computing kpt #: 103 total cpu time spent up to now is 99.4 secs Computing kpt #: 104 total cpu time spent up to now is 100.3 secs Computing kpt #: 105 total cpu time spent up to now is 101.1 secs Computing kpt #: 106 total cpu time spent up to now is 102.0 secs Computing kpt #: 107 total cpu time spent up to now is 102.8 secs Computing kpt #: 108 total cpu time spent up to now is 103.7 secs Computing kpt #: 109 total cpu time spent up to now is 104.5 secs Computing kpt #: 110 total cpu time spent up to now is 105.3 secs Computing kpt #: 111 total cpu time spent up to now is 106.1 secs Computing kpt #: 112 total cpu time spent up to now is 107.2 secs Computing kpt #: 113 total cpu time spent up to now is 108.0 secs Computing kpt #: 114 total cpu time spent up to now is 108.8 secs Computing kpt #: 115 total cpu time spent up to now is 109.6 secs Computing kpt #: 116 total cpu time spent up to now is 110.5 secs Computing kpt #: 117 total cpu time spent up to now is 111.4 secs Computing kpt #: 118 total cpu time spent up to now is 112.4 secs Computing kpt #: 119 total cpu time spent up to now is 113.3 secs Computing kpt #: 120 total cpu time spent up to now is 114.2 secs Computing kpt #: 121 total cpu time spent up to now is 115.0 secs Computing kpt #: 122 total cpu time spent up to now is 116.0 secs Computing kpt #: 123 total cpu time spent up to now is 116.9 secs Computing kpt #: 124 total cpu time spent up to now is 118.0 secs Computing kpt #: 125 total cpu time spent up to now is 119.0 secs Computing kpt #: 126 total cpu time spent up to now is 120.0 secs Computing kpt #: 127 total cpu time spent up to now is 121.0 secs Computing kpt #: 128 total cpu time spent up to now is 121.8 secs Computing kpt #: 129 total cpu time spent up to now is 122.9 secs Computing kpt #: 130 total cpu time spent up to now is 123.8 secs Computing kpt #: 131 total cpu time spent up to now is 124.9 secs Computing kpt #: 132 total cpu time spent up to now is 126.0 secs Computing kpt #: 133 total cpu time spent up to now is 128.7 secs Computing kpt #: 134 total cpu time spent up to now is 129.7 secs Computing kpt #: 135 total cpu time spent up to now is 130.7 secs Computing kpt #: 136 total cpu time spent up to now is 131.7 secs Computing kpt #: 137 total cpu time spent up to now is 132.6 secs Computing kpt #: 138 total cpu time spent up to now is 133.6 secs Computing kpt #: 139 total cpu time spent up to now is 134.6 secs Computing kpt #: 140 total cpu time spent up to now is 135.7 secs Computing kpt #: 141 total cpu time spent up to now is 136.8 secs Computing kpt #: 142 total cpu time spent up to now is 137.9 secs Computing kpt #: 143 total cpu time spent up to now is 139.0 secs Computing kpt #: 144 total cpu time spent up to now is 140.1 secs Computing kpt #: 145 total cpu time spent up to now is 141.2 secs Computing kpt #: 146 total cpu time spent up to now is 142.2 secs Computing kpt #: 147 total cpu time spent up to now is 143.2 secs Computing kpt #: 148 total cpu time spent up to now is 144.1 secs Computing kpt #: 149 total cpu time spent up to now is 145.1 secs Computing kpt #: 150 total cpu time spent up to now is 146.0 secs Computing kpt #: 151 total cpu time spent up to now is 147.1 secs Computing kpt #: 152 total cpu time spent up to now is 148.1 secs Computing kpt #: 153 total cpu time spent up to now is 148.9 secs Computing kpt #: 154 total cpu time spent up to now is 149.9 secs Computing kpt #: 155 total cpu time spent up to now is 150.7 secs Computing kpt #: 156 total cpu time spent up to now is 151.5 secs Computing kpt #: 157 total cpu time spent up to now is 152.4 secs Computing kpt #: 158 total cpu time spent up to now is 153.3 secs Computing kpt #: 159 total cpu time spent up to now is 154.6 secs Computing kpt #: 160 total cpu time spent up to now is 155.9 secs Computing kpt #: 161 total cpu time spent up to now is 156.8 secs Computing kpt #: 162 total cpu time spent up to now is 158.1 secs Computing kpt #: 163 total cpu time spent up to now is 159.1 secs Computing kpt #: 164 total cpu time spent up to now is 160.1 secs Computing kpt #: 165 total cpu time spent up to now is 161.2 secs Computing kpt #: 166 total cpu time spent up to now is 162.0 secs Computing kpt #: 167 total cpu time spent up to now is 163.0 secs Computing kpt #: 168 total cpu time spent up to now is 164.0 secs Computing kpt #: 169 total cpu time spent up to now is 165.0 secs Computing kpt #: 170 total cpu time spent up to now is 166.0 secs Computing kpt #: 171 total cpu time spent up to now is 166.9 secs Computing kpt #: 172 total cpu time spent up to now is 167.8 secs Computing kpt #: 173 total cpu time spent up to now is 168.7 secs Computing kpt #: 174 total cpu time spent up to now is 169.5 secs Computing kpt #: 175 total cpu time spent up to now is 170.3 secs Computing kpt #: 176 total cpu time spent up to now is 171.2 secs Computing kpt #: 177 total cpu time spent up to now is 172.1 secs Computing kpt #: 178 total cpu time spent up to now is 173.0 secs Computing kpt #: 179 total cpu time spent up to now is 174.3 secs Computing kpt #: 180 total cpu time spent up to now is 175.3 secs Computing kpt #: 181 total cpu time spent up to now is 176.2 secs Computing kpt #: 182 total cpu time spent up to now is 177.1 secs Computing kpt #: 183 total cpu time spent up to now is 177.9 secs Computing kpt #: 184 total cpu time spent up to now is 178.8 secs Computing kpt #: 185 total cpu time spent up to now is 179.6 secs Computing kpt #: 186 total cpu time spent up to now is 180.5 secs Computing kpt #: 187 total cpu time spent up to now is 181.3 secs Computing kpt #: 188 total cpu time spent up to now is 182.3 secs Computing kpt #: 189 total cpu time spent up to now is 183.3 secs Computing kpt #: 190 total cpu time spent up to now is 184.2 secs Computing kpt #: 191 total cpu time spent up to now is 185.3 secs Computing kpt #: 192 total cpu time spent up to now is 186.3 secs Computing kpt #: 193 total cpu time spent up to now is 187.1 secs Computing kpt #: 194 total cpu time spent up to now is 188.6 secs Computing kpt #: 195 total cpu time spent up to now is 189.5 secs Computing kpt #: 196 total cpu time spent up to now is 190.3 secs Computing kpt #: 197 total cpu time spent up to now is 191.2 secs Computing kpt #: 198 total cpu time spent up to now is 192.0 secs Computing kpt #: 199 total cpu time spent up to now is 192.9 secs Computing kpt #: 200 total cpu time spent up to now is 193.9 secs Computing kpt #: 201 total cpu time spent up to now is 195.0 secs Computing kpt #: 202 total cpu time spent up to now is 196.3 secs Computing kpt #: 203 total cpu time spent up to now is 197.4 secs Computing kpt #: 204 total cpu time spent up to now is 198.5 secs Computing kpt #: 205 total cpu time spent up to now is 199.7 secs Computing kpt #: 206 total cpu time spent up to now is 200.8 secs Computing kpt #: 207 total cpu time spent up to now is 201.9 secs Computing kpt #: 208 total cpu time spent up to now is 203.0 secs Computing kpt #: 209 total cpu time spent up to now is 204.4 secs Computing kpt #: 210 total cpu time spent up to now is 205.6 secs Computing kpt #: 211 total cpu time spent up to now is 206.8 secs Computing kpt #: 212 total cpu time spent up to now is 207.9 secs Computing kpt #: 213 total cpu time spent up to now is 209.0 secs Computing kpt #: 214 total cpu time spent up to now is 210.0 secs Computing kpt #: 215 total cpu time spent up to now is 211.0 secs Computing kpt #: 216 total cpu time spent up to now is 211.9 secs Computing kpt #: 217 total cpu time spent up to now is 213.0 secs Computing kpt #: 218 total cpu time spent up to now is 214.0 secs Computing kpt #: 219 total cpu time spent up to now is 215.2 secs Computing kpt #: 220 total cpu time spent up to now is 216.2 secs Computing kpt #: 221 total cpu time spent up to now is 217.1 secs Computing kpt #: 222 total cpu time spent up to now is 218.0 secs Computing kpt #: 223 total cpu time spent up to now is 218.8 secs Computing kpt #: 224 total cpu time spent up to now is 219.7 secs Computing kpt #: 225 total cpu time spent up to now is 220.5 secs Computing kpt #: 226 total cpu time spent up to now is 221.5 secs Computing kpt #: 227 total cpu time spent up to now is 222.5 secs Computing kpt #: 228 total cpu time spent up to now is 224.2 secs Computing kpt #: 229 total cpu time spent up to now is 225.2 secs Computing kpt #: 230 total cpu time spent up to now is 226.1 secs Computing kpt #: 231 total cpu time spent up to now is 226.9 secs Computing kpt #: 232 total cpu time spent up to now is 227.7 secs Computing kpt #: 233 total cpu time spent up to now is 228.5 secs Computing kpt #: 234 total cpu time spent up to now is 229.4 secs Computing kpt #: 235 total cpu time spent up to now is 230.2 secs Computing kpt #: 236 total cpu time spent up to now is 231.1 secs Computing kpt #: 237 total cpu time spent up to now is 231.9 secs Computing kpt #: 238 total cpu time spent up to now is 232.7 secs Computing kpt #: 239 total cpu time spent up to now is 233.6 secs Computing kpt #: 240 total cpu time spent up to now is 234.4 secs Computing kpt #: 241 total cpu time spent up to now is 235.2 secs Computing kpt #: 242 total cpu time spent up to now is 236.0 secs Computing kpt #: 243 total cpu time spent up to now is 236.8 secs Computing kpt #: 244 total cpu time spent up to now is 237.7 secs Computing kpt #: 245 total cpu time spent up to now is 238.7 secs Computing kpt #: 246 total cpu time spent up to now is 239.8 secs Computing kpt #: 247 total cpu time spent up to now is 240.8 secs Computing kpt #: 248 total cpu time spent up to now is 241.7 secs Computing kpt #: 249 total cpu time spent up to now is 242.5 secs Computing kpt #: 250 total cpu time spent up to now is 243.4 secs Computing kpt #: 251 total cpu time spent up to now is 244.4 secs Computing kpt #: 252 total cpu time spent up to now is 245.3 secs Computing kpt #: 253 total cpu time spent up to now is 246.2 secs Computing kpt #: 254 total cpu time spent up to now is 247.2 secs Computing kpt #: 255 total cpu time spent up to now is 248.1 secs Computing kpt #: 256 total cpu time spent up to now is 249.0 secs Computing kpt #: 257 total cpu time spent up to now is 249.9 secs Computing kpt #: 258 total cpu time spent up to now is 250.7 secs Computing kpt #: 259 total cpu time spent up to now is 251.7 secs Computing kpt #: 260 total cpu time spent up to now is 252.6 secs Computing kpt #: 261 total cpu time spent up to now is 253.6 secs Computing kpt #: 262 total cpu time spent up to now is 254.4 secs Computing kpt #: 263 total cpu time spent up to now is 255.6 secs Computing kpt #: 264 total cpu time spent up to now is 256.6 secs Computing kpt #: 265 total cpu time spent up to now is 257.6 secs Computing kpt #: 266 total cpu time spent up to now is 258.7 secs Computing kpt #: 267 total cpu time spent up to now is 259.6 secs Computing kpt #: 268 total cpu time spent up to now is 260.6 secs Computing kpt #: 269 total cpu time spent up to now is 261.6 secs Computing kpt #: 270 total cpu time spent up to now is 262.5 secs Computing kpt #: 271 total cpu time spent up to now is 263.5 secs Computing kpt #: 272 total cpu time spent up to now is 264.5 secs Computing kpt #: 273 total cpu time spent up to now is 265.4 secs Computing kpt #: 274 total cpu time spent up to now is 266.4 secs Computing kpt #: 275 total cpu time spent up to now is 267.5 secs Computing kpt #: 276 total cpu time spent up to now is 268.6 secs Computing kpt #: 277 total cpu time spent up to now is 269.6 secs Computing kpt #: 278 total cpu time spent up to now is 270.9 secs Computing kpt #: 279 total cpu time spent up to now is 271.9 secs Computing kpt #: 280 total cpu time spent up to now is 273.1 secs Computing kpt #: 281 total cpu time spent up to now is 274.1 secs Computing kpt #: 282 total cpu time spent up to now is 275.4 secs Computing kpt #: 283 total cpu time spent up to now is 276.5 secs Computing kpt #: 284 total cpu time spent up to now is 277.7 secs Computing kpt #: 285 total cpu time spent up to now is 278.7 secs Computing kpt #: 286 total cpu time spent up to now is 279.8 secs Computing kpt #: 287 total cpu time spent up to now is 280.7 secs Computing kpt #: 288 total cpu time spent up to now is 281.7 secs Computing kpt #: 289 total cpu time spent up to now is 282.7 secs Computing kpt #: 290 total cpu time spent up to now is 283.8 secs Computing kpt #: 291 total cpu time spent up to now is 284.7 secs Computing kpt #: 292 total cpu time spent up to now is 285.7 secs Computing kpt #: 293 total cpu time spent up to now is 286.7 secs Computing kpt #: 294 total cpu time spent up to now is 287.7 secs Computing kpt #: 295 total cpu time spent up to now is 288.8 secs ethr = 2.78E-08, avg # of iterations = 22.2 total cpu time spent up to now is 288.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6453 PWs) bands (ev): -21.8701 -21.8701 -21.8464 -21.8464 -8.5294 -8.5294 -8.4246 -8.4246 -7.1402 -7.1402 -6.8981 -6.8981 -6.4560 -6.4560 -6.4468 -6.4468 -6.3516 -6.3516 -6.2789 -6.2789 1.9480 1.9480 2.7696 2.7696 2.7870 2.7870 3.3910 3.3910 3.7181 3.7181 3.8860 3.8860 3.9875 3.9875 4.1864 4.1864 7.8280 7.8280 8.6182 8.6182 8.7067 8.7067 8.9300 8.9300 k = 0.0000 0.0152-0.0000 ( 6461 PWs) bands (ev): -21.8701 -21.8701 -21.8464 -21.8464 -8.5296 -8.5296 -8.4248 -8.4248 -7.1409 -7.1409 -6.8984 -6.8984 -6.4551 -6.4551 -6.4492 -6.4492 -6.3493 -6.3493 -6.2781 -6.2781 1.9485 1.9485 2.7665 2.7665 2.7870 2.7870 3.3884 3.3884 3.7177 3.7177 3.8776 3.8776 3.9888 3.9888 4.1957 4.1957 7.8313 7.8313 8.6089 8.6089 8.6965 8.6965 8.9296 8.9296 k = 0.0000 0.0303-0.0000 ( 6469 PWs) bands (ev): -21.8700 -21.8700 -21.8464 -21.8464 -8.5300 -8.5300 -8.4254 -8.4254 -7.1432 -7.1432 -6.8993 -6.8993 -6.4558 -6.4558 -6.4526 -6.4526 -6.3433 -6.3433 -6.2753 -6.2753 1.9501 1.9501 2.7582 2.7582 2.7856 2.7856 3.3808 3.3808 3.7160 3.7160 3.8557 3.8557 3.9928 3.9928 4.2206 4.2206 7.8411 7.8411 8.5805 8.5805 8.6737 8.6737 8.9282 8.9282 k = 0.0000 0.0455-0.0000 ( 6469 PWs) bands (ev): -21.8699 -21.8699 -21.8464 -21.8464 -8.5306 -8.5306 -8.4264 -8.4264 -7.1468 -7.1468 -6.9010 -6.9010 -6.4648 -6.4648 -6.4484 -6.4484 -6.3356 -6.3356 -6.2703 -6.2703 1.9527 1.9527 2.7461 2.7461 2.7816 2.7816 3.3688 3.3688 3.7109 3.7109 3.8274 3.8274 3.9995 3.9995 4.2555 4.2555 7.8573 7.8573 8.5350 8.5350 8.6482 8.6482 8.9253 8.9253 k = 0.0000 0.0606-0.0000 ( 6473 PWs) bands (ev): -21.8697 -21.8697 -21.8463 -21.8463 -8.5316 -8.5316 -8.4279 -8.4279 -7.1516 -7.1516 -6.9034 -6.9034 -6.4749 -6.4749 -6.4428 -6.4428 -6.3277 -6.3277 -6.2627 -6.2627 1.9563 1.9563 2.7311 2.7311 2.7743 2.7743 3.3531 3.3531 3.6990 3.6990 3.8002 3.8002 4.0091 4.0091 4.2958 4.2958 7.8797 7.8797 8.4799 8.4799 8.6223 8.6223 8.9209 8.9209 k = 0.0000 0.0758-0.0000 ( 6479 PWs) bands (ev): -21.8695 -21.8695 -21.8463 -21.8463 -8.5327 -8.5327 -8.4297 -8.4297 -7.1576 -7.1576 -6.9067 -6.9067 -6.4851 -6.4851 -6.4359 -6.4359 -6.3207 -6.3207 -6.2524 -6.2524 1.9607 1.9607 2.7136 2.7136 2.7635 2.7635 3.3344 3.3344 3.6766 3.6766 3.7800 3.7800 4.0215 4.0215 4.3385 4.3385 7.9080 7.9080 8.4217 8.4217 8.5956 8.5956 8.9151 8.9151 k = 0.0000 0.0909-0.0000 ( 6491 PWs) bands (ev): -21.8692 -21.8692 -21.8463 -21.8463 -8.5341 -8.5341 -8.4319 -8.4319 -7.1644 -7.1644 -6.9110 -6.9110 -6.4949 -6.4949 -6.4280 -6.4280 -6.3147 -6.3147 -6.2397 -6.2397 1.9659 1.9659 2.6940 2.6940 2.7489 2.7489 3.3137 3.3137 3.6445 3.6445 3.7672 3.7672 4.0364 4.0364 4.3820 4.3820 7.9418 7.9418 8.3644 8.3644 8.5684 8.5684 8.9079 8.9079 k = 0.0000 0.1061-0.0000 ( 6487 PWs) bands (ev): -21.8688 -21.8688 -21.8463 -21.8463 -8.5358 -8.5358 -8.4345 -8.4345 -7.1718 -7.1718 -6.9164 -6.9164 -6.5039 -6.5039 -6.4194 -6.4194 -6.3093 -6.3093 -6.2253 -6.2253 1.9717 1.9717 2.6727 2.6727 2.7306 2.7306 3.2918 3.2918 3.6069 3.6069 3.7582 3.7582 4.0538 4.0538 4.4251 4.4251 7.9807 7.9807 8.3104 8.3104 8.5411 8.5411 8.8994 8.8994 k = 0.0000 0.1212-0.0000 ( 6503 PWs) bands (ev): -21.8684 -21.8684 -21.8463 -21.8463 -8.5376 -8.5376 -8.4376 -8.4376 -7.1796 -7.1796 -6.9228 -6.9228 -6.5118 -6.5118 -6.4104 -6.4104 -6.3040 -6.3040 -6.2098 -6.2098 1.9780 1.9780 2.6501 2.6501 2.7085 2.7085 3.2693 3.2693 3.5671 3.5671 3.7502 3.7502 4.0733 4.0733 4.4672 4.4672 8.0241 8.0241 8.2611 8.2611 8.5146 8.5146 8.8897 8.8897 k = 0.0000 0.1364-0.0000 ( 6509 PWs) bands (ev): -21.8680 -21.8680 -21.8463 -21.8463 -8.5396 -8.5396 -8.4409 -8.4409 -7.1877 -7.1877 -6.9303 -6.9303 -6.5186 -6.5186 -6.4016 -6.4016 -6.2982 -6.2982 -6.1936 -6.1936 1.9844 1.9844 2.6266 2.6266 2.6830 2.6830 3.2469 3.2469 3.5268 3.5268 3.7416 3.7416 4.0946 4.0946 4.5077 4.5077 8.0712 8.0712 8.2178 8.2178 8.4895 8.4895 8.8788 8.8788 k = 0.0000 0.1515-0.0000 ( 6511 PWs) bands (ev): -21.8675 -21.8675 -21.8464 -21.8464 -8.5417 -8.5417 -8.4447 -8.4447 -7.1959 -7.1959 -6.9389 -6.9389 -6.5240 -6.5240 -6.3933 -6.3933 -6.2915 -6.2915 -6.1772 -6.1772 1.9908 1.9908 2.6026 2.6026 2.6545 2.6545 3.2250 3.2250 3.4867 3.4867 3.7318 3.7318 4.1174 4.1174 4.5462 4.5462 8.1199 8.1199 8.1825 8.1825 8.4665 8.4665 8.8670 8.8670 k = 0.0000 0.1667-0.0000 ( 6502 PWs) bands (ev): -21.8670 -21.8670 -21.8464 -21.8464 -8.5440 -8.5440 -8.4488 -8.4488 -7.2039 -7.2039 -6.9485 -6.9485 -6.5282 -6.5282 -6.3861 -6.3861 -6.2834 -6.2834 -6.1608 -6.1608 1.9967 1.9967 2.5780 2.5780 2.6239 2.6239 3.2041 3.2041 3.4474 3.4474 3.7205 3.7205 4.1415 4.1415 4.5826 4.5826 8.1418 8.1418 8.1834 8.1834 8.4460 8.4460 8.8543 8.8543 k = 0.0000 0.1818-0.0000 ( 6494 PWs) bands (ev): -21.8664 -21.8664 -21.8464 -21.8464 -8.5463 -8.5463 -8.4532 -8.4532 -7.2117 -7.2117 -6.9590 -6.9590 -6.5312 -6.5312 -6.3802 -6.3802 -6.2737 -6.2737 -6.1447 -6.1447 2.0019 2.0019 2.5521 2.5521 2.5930 2.5930 3.1844 3.1844 3.4089 3.4089 3.7074 3.7074 4.1665 4.1665 4.6165 4.6165 8.1225 8.1225 8.2343 8.2343 8.4284 8.4284 8.8409 8.8409 k = 0.0000 0.1970-0.0000 ( 6518 PWs) bands (ev): -21.8658 -21.8658 -21.8464 -21.8464 -8.5487 -8.5487 -8.4580 -8.4580 -7.2190 -7.2190 -6.9703 -6.9703 -6.5329 -6.5329 -6.3757 -6.3757 -6.2624 -6.2624 -6.1289 -6.1289 2.0059 2.0059 2.5228 2.5228 2.5652 2.5652 3.1662 3.1662 3.3713 3.3713 3.6927 3.6927 4.1924 4.1924 4.6477 4.6477 8.1072 8.1072 8.2889 8.2889 8.4146 8.4146 8.8271 8.8271 k = 0.0000 0.2121-0.0000 ( 6512 PWs) bands (ev): -21.8652 -21.8652 -21.8465 -21.8465 -8.5512 -8.5512 -8.4630 -8.4630 -7.2259 -7.2259 -6.9822 -6.9822 -6.5335 -6.5335 -6.3727 -6.3727 -6.2496 -6.2496 -6.1137 -6.1137 2.0084 2.0084 2.4885 2.4885 2.5432 2.5432 3.1494 3.1494 3.3346 3.3346 3.6761 3.6761 4.2188 4.2188 4.6763 4.6763 8.0989 8.0989 8.3419 8.3419 8.4060 8.4060 8.8129 8.8129 k = 0.0000 0.2273-0.0000 ( 6510 PWs) bands (ev): -21.8645 -21.8645 -21.8465 -21.8465 -8.5536 -8.5536 -8.4683 -8.4683 -7.2322 -7.2322 -6.9948 -6.9948 -6.5331 -6.5331 -6.3709 -6.3709 -6.2357 -6.2357 -6.0991 -6.0991 2.0088 2.0088 2.4501 2.4501 2.5272 2.5272 3.1342 3.1342 3.2988 3.2988 3.6578 3.6578 4.2456 4.2456 4.7020 4.7020 8.0982 8.0982 8.3785 8.3785 8.4163 8.4163 8.7986 8.7986 k = 0.0000 0.2424-0.0000 ( 6516 PWs) bands (ev): -21.8639 -21.8639 -21.8466 -21.8466 -8.5560 -8.5560 -8.4738 -8.4738 -7.2377 -7.2377 -7.0077 -7.0077 -6.5318 -6.5318 -6.3702 -6.3702 -6.2208 -6.2208 -6.0852 -6.0852 2.0071 2.0071 2.4096 2.4096 2.5164 2.5164 3.1205 3.1205 3.2639 3.2639 3.6377 3.6377 4.2728 4.2728 4.7248 4.7248 8.1049 8.1049 8.3833 8.3833 8.4600 8.4600 8.7845 8.7845 k = 0.0000 0.2576-0.0000 ( 6520 PWs) bands (ev): -21.8632 -21.8632 -21.8467 -21.8467 -8.5584 -8.5584 -8.4795 -8.4795 -7.2426 -7.2426 -7.0209 -7.0209 -6.5295 -6.5295 -6.3705 -6.3705 -6.2054 -6.2054 -6.0722 -6.0722 2.0030 2.0030 2.3680 2.3680 2.5105 2.5105 3.1084 3.1084 3.2298 3.2298 3.6160 3.6160 4.3001 4.3001 4.7447 4.7447 8.1191 8.1191 8.3845 8.3845 8.5076 8.5076 8.7707 8.7707 k = 0.0000 0.2727-0.0000 ( 6520 PWs) bands (ev): -21.8624 -21.8624 -21.8469 -21.8469 -8.5606 -8.5606 -8.4853 -8.4853 -7.2467 -7.2467 -7.0344 -7.0344 -6.5265 -6.5265 -6.3715 -6.3715 -6.1897 -6.1897 -6.0600 -6.0600 1.9966 1.9966 2.3263 2.3263 2.5093 2.5093 3.0979 3.0979 3.1966 3.1966 3.5927 3.5927 4.3276 4.3276 4.7615 4.7615 8.1404 8.1404 8.3883 8.3883 8.5519 8.5519 8.7576 8.7576 k = 0.0000 0.2879-0.0000 ( 6524 PWs) bands (ev): -21.8617 -21.8617 -21.8470 -21.8470 -8.5627 -8.5627 -8.4913 -8.4913 -7.2499 -7.2499 -7.0479 -7.0479 -6.5229 -6.5229 -6.3732 -6.3732 -6.1738 -6.1738 -6.0487 -6.0487 1.9882 1.9882 2.2850 2.2850 2.5125 2.5125 3.0889 3.0889 3.1643 3.1643 3.5678 3.5678 4.3551 4.3551 4.7754 4.7754 8.1685 8.1685 8.3956 8.3956 8.5910 8.5910 8.7455 8.7455 k = 0.0000 0.3030-0.0000 ( 6526 PWs) bands (ev): -21.8610 -21.8610 -21.8472 -21.8472 -8.5646 -8.5646 -8.4973 -8.4973 -7.2524 -7.2524 -7.0614 -7.0614 -6.5186 -6.5186 -6.3754 -6.3754 -6.1580 -6.1580 -6.0384 -6.0384 1.9782 1.9782 2.2446 2.2446 2.5197 2.5197 3.0815 3.0815 3.1329 3.1329 3.5417 3.5417 4.3826 4.3826 4.7863 4.7863 8.2029 8.2029 8.4066 8.4066 8.6241 8.6241 8.7348 8.7348 k = 0.0000 0.3182-0.0000 ( 6522 PWs) bands (ev): -21.8602 -21.8602 -21.8473 -21.8473 -8.5664 -8.5664 -8.5033 -8.5033 -7.2539 -7.2539 -7.0748 -7.0748 -6.5139 -6.5139 -6.3782 -6.3782 -6.1424 -6.1424 -6.0292 -6.0292 1.9670 1.9670 2.2054 2.2054 2.5304 2.5304 3.0755 3.0755 3.1027 3.1027 3.5143 3.5143 4.4099 4.4099 4.7943 4.7943 8.2429 8.2429 8.4213 8.4213 8.6503 8.6503 8.7259 8.7259 k = 0.0000 0.3333-0.0000 ( 6528 PWs) bands (ev): -21.8595 -21.8595 -21.8476 -21.8476 -8.5678 -8.5678 -8.5092 -8.5092 -7.2546 -7.2546 -7.0881 -7.0881 -6.5087 -6.5087 -6.3814 -6.3814 -6.1272 -6.1272 -6.0210 -6.0210 1.9553 1.9553 2.1678 2.1678 2.5443 2.5443 3.0667 3.0667 3.0779 3.0779 3.4859 3.4859 4.4370 4.4370 4.7995 4.7995 8.2878 8.2878 8.4397 8.4397 8.6694 8.6694 8.7194 8.7194 k = 0.0000 0.3485-0.0000 ( 6528 PWs) bands (ev): -21.8587 -21.8587 -21.8478 -21.8478 -8.5690 -8.5690 -8.5151 -8.5151 -7.2545 -7.2545 -7.1011 -7.1011 -6.5031 -6.5031 -6.3850 -6.3850 -6.1124 -6.1124 -6.0140 -6.0140 1.9436 1.9436 2.1320 2.1320 2.5608 2.5608 3.0415 3.0415 3.0722 3.0722 3.4568 3.4568 4.4639 4.4639 4.8019 4.8019 8.3361 8.3361 8.4618 8.4618 8.6820 8.6820 8.7160 8.7160 k = 0.0000 0.3636-0.0000 ( 6528 PWs) bands (ev): -21.8580 -21.8580 -21.8481 -21.8481 -8.5699 -8.5699 -8.5209 -8.5209 -7.2535 -7.2535 -7.1139 -7.1139 -6.4972 -6.4972 -6.3890 -6.3890 -6.0982 -6.0982 -6.0081 -6.0081 1.9324 1.9324 2.0983 2.0983 2.5794 2.5794 3.0138 3.0138 3.0718 3.0718 3.4270 3.4270 4.4904 4.4904 4.8017 4.8017 8.3862 8.3862 8.4874 8.4874 8.6893 8.6893 8.7162 8.7162 k = 0.0000 0.3788-0.0000 ( 6540 PWs) bands (ev): -21.8572 -21.8572 -21.8484 -21.8484 -8.5705 -8.5705 -8.5265 -8.5265 -7.2516 -7.2516 -7.1263 -7.1263 -6.4910 -6.4910 -6.3934 -6.3934 -6.0847 -6.0847 -6.0033 -6.0033 1.9222 1.9222 2.0668 2.0668 2.5997 2.5997 2.9865 2.9865 3.0739 3.0739 3.3968 3.3968 4.5165 4.5165 4.7988 4.7988 8.4356 8.4356 8.5164 8.5164 8.6931 8.6931 8.7213 8.7213 k = 0.0000 0.3939-0.0000 ( 6542 PWs) bands (ev): -21.8565 -21.8565 -21.8487 -21.8487 -8.5707 -8.5707 -8.5319 -8.5319 -7.2490 -7.2490 -7.1383 -7.1383 -6.4847 -6.4847 -6.3982 -6.3982 -6.0719 -6.0719 -5.9998 -5.9998 1.9133 1.9133 2.0377 2.0377 2.6213 2.6213 2.9599 2.9599 3.0783 3.0783 3.3666 3.3666 4.5422 4.5422 4.7936 4.7936 8.4811 8.4811 8.5481 8.5481 8.6935 8.6935 8.7355 8.7355 k = 0.0000 0.4091-0.0000 ( 6538 PWs) bands (ev): -21.8558 -21.8558 -21.8491 -21.8491 -8.5706 -8.5706 -8.5371 -8.5371 -7.2455 -7.2455 -7.1500 -7.1500 -6.4782 -6.4782 -6.4032 -6.4032 -6.0599 -6.0599 -5.9974 -5.9974 1.9060 1.9060 2.0112 2.0112 2.6439 2.6439 2.9338 2.9338 3.0850 3.0850 3.3366 3.3366 4.5673 4.5673 4.7861 4.7861 8.5192 8.5192 8.5809 8.5809 8.6917 8.6917 8.7623 8.7623 k = 0.0000 0.4242-0.0000 ( 6546 PWs) bands (ev): -21.8551 -21.8551 -21.8495 -21.8495 -8.5700 -8.5700 -8.5419 -8.5419 -7.2412 -7.2412 -7.1611 -7.1611 -6.4716 -6.4716 -6.4085 -6.4085 -6.0489 -6.0489 -5.9963 -5.9963 1.9007 1.9007 1.9874 1.9874 2.6671 2.6671 2.9084 2.9084 3.0940 3.0940 3.3070 3.3070 4.5917 4.5917 4.7764 4.7764 8.5482 8.5482 8.6118 8.6118 8.6920 8.6920 8.8025 8.8025 k = 0.0000 0.4394-0.0000 ( 6546 PWs) bands (ev): -21.8544 -21.8544 -21.8499 -21.8499 -8.5691 -8.5691 -8.5465 -8.5465 -7.2362 -7.2362 -7.1718 -7.1718 -6.4649 -6.4649 -6.4141 -6.4141 -6.0387 -6.0387 -5.9963 -5.9963 1.8975 1.8975 1.9663 1.9663 2.6907 2.6907 2.8835 2.8835 3.1056 3.1056 3.2781 3.2781 4.6154 4.6154 4.7647 4.7647 8.5688 8.5688 8.6324 8.6324 8.7044 8.7044 8.8533 8.8533 k = 0.0000 0.4545-0.0000 ( 6550 PWs) bands (ev): -21.8538 -21.8538 -21.8504 -21.8504 -8.5677 -8.5677 -8.5507 -8.5507 -7.2305 -7.2305 -7.1820 -7.1820 -6.4583 -6.4583 -6.4199 -6.4199 -6.0295 -6.0295 -5.9976 -5.9976 1.8967 1.8967 1.9479 1.9479 2.7146 2.7146 2.8589 2.8589 3.1195 3.1195 3.2503 3.2503 4.6383 4.6383 4.7511 4.7511 8.5836 8.5836 8.6364 8.6364 8.7361 8.7361 8.9104 8.9104 k = 0.0000 0.4697-0.0000 ( 6544 PWs) bands (ev): -21.8531 -21.8531 -21.8509 -21.8509 -8.5659 -8.5659 -8.5546 -8.5546 -7.2240 -7.2240 -7.1916 -7.1916 -6.4516 -6.4516 -6.4259 -6.4259 -6.0214 -6.0214 -6.0000 -6.0000 1.8985 1.8985 1.9324 1.9324 2.7386 2.7386 2.8346 2.8346 3.1360 3.1360 3.2238 3.2238 4.6602 4.6602 4.7359 4.7359 8.5952 8.5952 8.6315 8.6315 8.7799 8.7799 8.9694 8.9694 k = 0.0000 0.4848-0.0000 ( 6542 PWs) bands (ev): -21.8525 -21.8525 -21.8514 -21.8514 -8.5637 -8.5637 -8.5580 -8.5580 -7.2169 -7.2169 -7.2006 -7.2006 -6.4450 -6.4450 -6.4321 -6.4321 -6.0144 -6.0144 -6.0036 -6.0036 1.9028 1.9028 1.9197 1.9197 2.7625 2.7625 2.8105 2.8105 3.1547 3.1547 3.1988 3.1988 4.6810 4.6810 4.7190 4.7190 8.6053 8.6053 8.6236 8.6236 8.8298 8.8298 8.9414 8.9414 k = 0.0000 0.5000-0.0000 ( 6540 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5611 -8.5611 -8.5611 -8.5611 -7.2091 -7.2091 -7.2091 -7.2091 -6.4385 -6.4385 -6.4385 -6.4385 -6.0084 -6.0084 -6.0084 -6.0084 1.9099 1.9099 1.9099 1.9099 2.7865 2.7865 2.7865 2.7865 3.1758 3.1758 3.1758 3.1758 4.7007 4.7007 4.7007 4.7007 8.6147 8.6147 8.6147 8.6147 8.8840 8.8840 8.8840 8.8840 k = 0.0000 0.5000-0.0000 ( 6540 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5611 -8.5611 -8.5611 -8.5611 -7.2091 -7.2091 -7.2091 -7.2091 -6.4385 -6.4385 -6.4385 -6.4385 -6.0084 -6.0084 -6.0084 -6.0084 1.9099 1.9099 1.9099 1.9099 2.7865 2.7865 2.7865 2.7865 3.1758 3.1758 3.1758 3.1758 4.7007 4.7007 4.7007 4.7007 8.6147 8.6147 8.6147 8.6147 8.8840 8.8840 8.8840 8.8840 k = 0.0152 0.5000-0.0000 ( 6528 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5610 -8.5610 -8.5609 -8.5609 -7.2088 -7.2088 -7.2086 -7.2086 -6.4392 -6.4392 -6.4382 -6.4382 -6.0099 -6.0099 -6.0087 -6.0087 1.9077 1.9077 1.9139 1.9139 2.7789 2.7789 2.7949 2.7949 3.1624 3.1624 3.1894 3.1894 4.6980 4.6980 4.6991 4.6991 8.6066 8.6066 8.6199 8.6199 8.8773 8.8773 8.8949 8.8949 k = 0.0303 0.5000-0.0000 ( 6514 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5608 -8.5608 -8.5606 -8.5606 -7.2077 -7.2077 -7.2073 -7.2073 -6.4404 -6.4404 -6.4383 -6.4383 -6.0129 -6.0129 -6.0105 -6.0105 1.9073 1.9073 1.9198 1.9198 2.7722 2.7722 2.8037 2.8037 3.1496 3.1496 3.2031 3.2031 4.6913 4.6913 4.6934 4.6934 8.5969 8.5969 8.6214 8.6214 8.8765 8.8765 8.9088 8.9088 k = 0.0455 0.5000-0.0000 ( 6514 PWs) bands (ev): -21.8518 -21.8518 -21.8518 -21.8518 -8.5603 -8.5603 -8.5601 -8.5601 -7.2058 -7.2058 -7.2052 -7.2052 -6.4420 -6.4420 -6.4389 -6.4389 -6.0176 -6.0176 -6.0140 -6.0140 1.9086 1.9086 1.9275 1.9275 2.7666 2.7666 2.8127 2.8127 3.1375 3.1375 3.2167 3.2167 4.6806 4.6806 4.6837 4.6837 8.5867 8.5867 8.6194 8.6194 8.8827 8.8827 8.9252 8.9252 k = 0.0606 0.5000-0.0000 ( 6522 PWs) bands (ev): -21.8517 -21.8517 -21.8517 -21.8517 -8.5597 -8.5597 -8.5594 -8.5594 -7.2031 -7.2031 -7.2023 -7.2023 -6.4440 -6.4440 -6.4398 -6.4398 -6.0238 -6.0238 -6.0191 -6.0191 1.9114 1.9114 1.9370 1.9370 2.7625 2.7625 2.8217 2.8217 3.1264 3.1264 3.2300 3.2300 4.6660 4.6660 4.6699 4.6699 8.5769 8.5769 8.6148 8.6148 8.8960 8.8960 8.9445 8.9445 k = 0.0758 0.5000-0.0000 ( 6526 PWs) bands (ev): -21.8516 -21.8516 -21.8516 -21.8516 -8.5589 -8.5589 -8.5585 -8.5585 -7.1996 -7.1996 -7.1987 -7.1987 -6.4464 -6.4464 -6.4411 -6.4411 -6.0317 -6.0317 -6.0257 -6.0257 1.9157 1.9157 1.9482 1.9482 2.7599 2.7599 2.8303 2.8303 3.1167 3.1167 3.2430 3.2430 4.6480 4.6480 4.6524 4.6524 8.5684 8.5684 8.6089 8.6089 8.9159 8.9159 8.9672 8.9672 k = 0.0909 0.5000-0.0000 ( 6526 PWs) bands (ev): -21.8515 -21.8515 -21.8515 -21.8515 -8.5580 -8.5580 -8.5575 -8.5575 -7.1953 -7.1953 -7.1942 -7.1942 -6.4492 -6.4492 -6.4428 -6.4428 -6.0411 -6.0411 -6.0339 -6.0339 1.9212 1.9212 1.9610 1.9610 2.7591 2.7591 2.8384 2.8384 3.1088 3.1088 3.2554 3.2554 4.6266 4.6266 4.6315 4.6315 8.5615 8.5615 8.6029 8.6029 8.9418 8.9418 8.9938 8.9938 k = 0.1061 0.5000-0.0000 ( 6526 PWs) bands (ev): -21.8513 -21.8513 -21.8513 -21.8513 -8.5569 -8.5569 -8.5563 -8.5563 -7.1901 -7.1901 -7.1889 -7.1889 -6.4524 -6.4524 -6.4448 -6.4448 -6.0521 -6.0521 -6.0436 -6.0436 1.9278 1.9278 1.9752 1.9752 2.7602 2.7602 2.8455 2.8455 3.1029 3.1029 3.2673 3.2673 4.6024 4.6024 4.6073 4.6073 8.5565 8.5565 8.5975 8.5975 8.9731 8.9731 9.0246 9.0246 k = 0.1212 0.5000-0.0000 ( 6518 PWs) bands (ev): -21.8511 -21.8511 -21.8511 -21.8511 -8.5556 -8.5556 -8.5550 -8.5550 -7.1842 -7.1842 -7.1829 -7.1829 -6.4559 -6.4559 -6.4471 -6.4471 -6.0645 -6.0645 -6.0547 -6.0547 1.9353 1.9353 1.9905 1.9905 2.7634 2.7634 2.8514 2.8514 3.0995 3.0995 3.2786 3.2786 4.5756 4.5756 4.5803 4.5803 8.5533 8.5533 8.5934 8.5934 9.0093 9.0093 9.0596 9.0596 k = 0.1364 0.5000-0.0000 ( 6514 PWs) bands (ev): -21.8509 -21.8509 -21.8509 -21.8509 -8.5543 -8.5543 -8.5535 -8.5535 -7.1774 -7.1774 -7.1760 -7.1760 -6.4597 -6.4597 -6.4497 -6.4497 -6.0783 -6.0783 -6.0672 -6.0672 1.9434 1.9434 2.0069 2.0069 2.7687 2.7687 2.8559 2.8559 3.0989 3.0989 3.2891 3.2891 4.5466 4.5466 4.5509 4.5509 8.5520 8.5520 8.5906 8.5906 9.0503 9.0503 9.0988 9.0988 k = 0.1515 0.5000-0.0000 ( 6506 PWs) bands (ev): -21.8507 -21.8507 -21.8507 -21.8507 -8.5528 -8.5528 -8.5520 -8.5520 -7.1697 -7.1697 -7.1683 -7.1683 -6.4639 -6.4639 -6.4525 -6.4525 -6.0935 -6.0935 -6.0810 -6.0810 1.9520 1.9520 2.0239 2.0239 2.7762 2.7762 2.8590 2.8590 3.1012 3.1012 3.2989 3.2989 4.5158 4.5158 4.5194 4.5194 8.5523 8.5523 8.5891 8.5891 9.0956 9.0956 9.1423 9.1423 k = 0.1667 0.5000-0.0000 ( 6500 PWs) bands (ev): -21.8505 -21.8505 -21.8505 -21.8505 -8.5512 -8.5512 -8.5504 -8.5504 -7.1612 -7.1612 -7.1597 -7.1597 -6.4683 -6.4683 -6.4555 -6.4555 -6.1100 -6.1100 -6.0961 -6.0961 1.9610 1.9610 2.0415 2.0415 2.7859 2.7859 2.8606 2.8606 3.1065 3.1065 3.3080 3.3080 4.4836 4.4836 4.4863 4.4863 8.5539 8.5539 8.5888 8.5888 9.1453 9.1453 9.1899 9.1899 k = 0.1818 0.5000-0.0000 ( 6506 PWs) bands (ev): -21.8502 -21.8502 -21.8502 -21.8502 -8.5496 -8.5496 -8.5487 -8.5487 -7.1518 -7.1518 -7.1504 -7.1504 -6.4730 -6.4730 -6.4587 -6.4587 -6.1277 -6.1277 -6.1123 -6.1123 1.9701 1.9701 2.0592 2.0592 2.7977 2.7977 2.8609 2.8609 3.1147 3.1147 3.3163 3.3163 4.4504 4.4504 4.4520 4.4520 8.5564 8.5564 8.5892 8.5892 9.1990 9.1990 9.2414 9.2414 k = 0.1970 0.5000-0.0000 ( 6506 PWs) bands (ev): -21.8500 -21.8500 -21.8500 -21.8500 -8.5479 -8.5479 -8.5470 -8.5470 -7.1416 -7.1416 -7.1402 -7.1402 -6.4780 -6.4780 -6.4620 -6.4620 -6.1466 -6.1466 -6.1297 -6.1297 1.9793 1.9793 2.0769 2.0769 2.8115 2.8115 2.8602 2.8602 3.1256 3.1256 3.3239 3.3239 4.4166 4.4166 4.4169 4.4169 8.5595 8.5595 8.5901 8.5901 9.2566 9.2566 9.2965 9.2965 k = 0.2121 0.5000-0.0000 ( 6500 PWs) bands (ev): -21.8497 -21.8497 -21.8497 -21.8497 -8.5462 -8.5462 -8.5453 -8.5453 -7.1305 -7.1305 -7.1292 -7.1292 -6.4831 -6.4831 -6.4655 -6.4655 -6.1666 -6.1666 -6.1480 -6.1480 1.9885 1.9885 2.0942 2.0942 2.8269 2.8269 2.8588 2.8588 3.1389 3.1389 3.3308 3.3308 4.3815 4.3815 4.3826 4.3826 8.5626 8.5626 8.5909 8.5909 9.3178 9.3178 9.3552 9.3552 k = 0.2273 0.5000-0.0000 ( 6508 PWs) bands (ev): -21.8495 -21.8495 -21.8495 -21.8495 -8.5445 -8.5445 -8.5435 -8.5435 -7.1186 -7.1186 -7.1174 -7.1174 -6.4885 -6.4885 -6.4689 -6.4689 -6.1875 -6.1875 -6.1672 -6.1672 1.9976 1.9976 2.1109 2.1109 2.8437 2.8437 2.8571 2.8571 3.1544 3.1544 3.3370 3.3370 4.3462 4.3462 4.3488 4.3488 8.5654 8.5654 8.5912 8.5912 9.3823 9.3823 9.4171 9.4171 k = 0.2424 0.5000-0.0000 ( 6518 PWs) bands (ev): -21.8492 -21.8492 -21.8492 -21.8492 -8.5428 -8.5428 -8.5418 -8.5418 -7.1058 -7.1058 -7.1048 -7.1048 -6.4941 -6.4941 -6.4725 -6.4725 -6.2093 -6.2093 -6.1871 -6.1871 2.0067 2.0067 2.1267 2.1267 2.8552 2.8552 2.8615 2.8615 3.1716 3.1716 3.3427 3.3427 4.3114 4.3114 4.3154 4.3154 8.5673 8.5673 8.5906 8.5906 9.4500 9.4500 9.4820 9.4820 k = 0.2576 0.5000-0.0000 ( 6522 PWs) bands (ev): -21.8489 -21.8489 -21.8489 -21.8489 -8.5411 -8.5411 -8.5401 -8.5401 -7.0922 -7.0922 -7.0914 -7.0914 -6.4998 -6.4998 -6.4760 -6.4760 -6.2318 -6.2318 -6.2077 -6.2077 2.0157 2.0157 2.1415 2.1415 2.8536 2.8536 2.8798 2.8798 3.1903 3.1903 3.3479 3.3479 4.2775 4.2775 4.2829 4.2829 8.5679 8.5679 8.5886 8.5886 9.5204 9.5204 9.5495 9.5495 k = 0.2727 0.5000-0.0000 ( 6528 PWs) bands (ev): -21.8486 -21.8486 -21.8486 -21.8486 -8.5394 -8.5394 -8.5384 -8.5384 -7.0777 -7.0777 -7.0773 -7.0773 -6.5058 -6.5058 -6.4796 -6.4796 -6.2550 -6.2550 -6.2287 -6.2287 2.0247 2.0247 2.1549 2.1549 2.8523 2.8523 2.8981 2.8981 3.2101 3.2101 3.3527 3.3527 4.2450 4.2450 4.2515 4.2515 8.5668 8.5668 8.5849 8.5849 9.5933 9.5933 9.6193 9.6193 k = 0.2879 0.5000-0.0000 ( 6532 PWs) bands (ev): -21.8484 -21.8484 -21.8484 -21.8484 -8.5378 -8.5378 -8.5369 -8.5369 -7.0625 -7.0625 -7.0624 -7.0624 -6.5119 -6.5119 -6.4831 -6.4831 -6.2787 -6.2787 -6.2501 -6.2501 2.0337 2.0337 2.1670 2.1670 2.8516 2.8516 2.9159 2.9159 3.2306 3.2306 3.3572 3.3572 4.2142 4.2142 4.2217 4.2217 8.5637 8.5637 8.5792 8.5792 9.6683 9.6683 9.6909 9.6909 k = 0.3030 0.5000-0.0000 ( 6532 PWs) bands (ev): -21.8481 -21.8481 -21.8481 -21.8481 -8.5362 -8.5362 -8.5353 -8.5353 -7.0468 -7.0468 -7.0466 -7.0466 -6.5183 -6.5183 -6.4867 -6.4867 -6.3026 -6.3026 -6.2716 -6.2716 2.0427 2.0427 2.1774 2.1774 2.8517 2.8517 2.9326 2.9326 3.2515 3.2515 3.3617 3.3617 4.1854 4.1854 4.1935 4.1935 8.5584 8.5584 8.5713 8.5713 9.7447 9.7447 9.7639 9.7639 k = 0.3182 0.5000-0.0000 ( 6532 PWs) bands (ev): -21.8478 -21.8478 -21.8478 -21.8478 -8.5348 -8.5348 -8.5339 -8.5339 -7.0307 -7.0307 -7.0300 -7.0300 -6.5250 -6.5250 -6.4903 -6.4903 -6.3267 -6.3267 -6.2931 -6.2931 2.0518 2.0518 2.1861 2.1861 2.8526 2.8526 2.9477 2.9477 3.2723 3.2723 3.3661 3.3661 4.1589 4.1589 4.1674 4.1674 8.5509 8.5509 8.5614 8.5614 9.8221 9.8221 9.8376 9.8376 k = 0.3333 0.5000-0.0000 ( 6536 PWs) bands (ev): -21.8476 -21.8476 -21.8476 -21.8476 -8.5334 -8.5334 -8.5326 -8.5326 -7.0140 -7.0140 -7.0129 -7.0129 -6.5320 -6.5320 -6.4941 -6.4941 -6.3506 -6.3506 -6.3143 -6.3143 2.0611 2.0611 2.1932 2.1932 2.8544 2.8544 2.9607 2.9607 3.2927 3.2927 3.3706 3.3706 4.1349 4.1349 4.1434 4.1434 8.5413 8.5413 8.5495 8.5495 9.8994 9.8994 9.9112 9.9112 k = 0.3485 0.5000-0.0000 ( 6532 PWs) bands (ev): -21.8474 -21.8474 -21.8474 -21.8474 -8.5321 -8.5321 -8.5313 -8.5313 -6.9969 -6.9969 -6.9952 -6.9952 -6.5394 -6.5394 -6.4983 -6.4983 -6.3740 -6.3740 -6.3349 -6.3349 2.0704 2.0704 2.1984 2.1984 2.8573 2.8573 2.9712 2.9712 3.3123 3.3123 3.3752 3.3752 4.1137 4.1137 4.1219 4.1219 8.5299 8.5299 8.5359 8.5359 9.9755 9.9755 9.9832 9.9832 k = 0.3636 0.5000-0.0000 ( 6528 PWs) bands (ev): -21.8471 -21.8471 -21.8471 -21.8471 -8.5309 -8.5309 -8.5302 -8.5302 -6.9794 -6.9794 -6.9772 -6.9772 -6.5473 -6.5473 -6.5031 -6.5031 -6.3962 -6.3962 -6.3546 -6.3546 2.0800 2.0800 2.2019 2.2019 2.8613 2.8613 2.9789 2.9789 3.3307 3.3307 3.3801 3.3801 4.0952 4.0952 4.1028 4.1028 8.5169 8.5169 8.5212 8.5212 10.0483 10.0483 10.0517 10.0517 k = 0.3788 0.5000-0.0000 ( 6520 PWs) bands (ev): -21.8469 -21.8469 -21.8469 -21.8469 -8.5298 -8.5298 -8.5292 -8.5292 -6.9618 -6.9618 -6.9591 -6.9591 -6.5556 -6.5556 -6.5092 -6.5092 -6.4166 -6.4166 -6.3733 -6.3733 2.0897 2.0897 2.2037 2.2037 2.8664 2.8664 2.9837 2.9837 3.3475 3.3475 3.3850 3.3850 4.0794 4.0794 4.0862 4.0862 8.5030 8.5030 8.5058 8.5058 10.1141 10.1141 10.1151 10.1151 k = 0.3939 0.5000-0.0000 ( 6522 PWs) bands (ev): -21.8468 -21.8468 -21.8468 -21.8468 -8.5289 -8.5289 -8.5283 -8.5283 -6.9443 -6.9443 -6.9410 -6.9410 -6.5644 -6.5644 -6.5173 -6.5173 -6.4340 -6.4340 -6.3905 -6.3905 2.0996 2.0996 2.2038 2.2038 2.8726 2.8726 2.9856 2.9856 3.3625 3.3625 3.3899 3.3899 4.0663 4.0663 4.0721 4.0721 8.4888 8.4888 8.4904 8.4904 10.1673 10.1673 10.1727 10.1727 k = 0.4091 0.5000-0.0000 ( 6530 PWs) bands (ev): -21.8466 -21.8466 -21.8466 -21.8466 -8.5280 -8.5280 -8.5275 -8.5275 -6.9271 -6.9271 -6.9234 -6.9234 -6.5735 -6.5735 -6.5280 -6.5280 -6.4476 -6.4476 -6.4061 -6.4061 2.1095 2.1095 2.2023 2.2023 2.8798 2.8798 2.9847 2.9847 3.3756 3.3756 3.3948 3.3948 4.0558 4.0558 4.0605 4.0605 8.4747 8.4747 8.4755 8.4755 10.2105 10.2105 10.2193 10.2193 k = 0.4242 0.5000-0.0000 ( 6526 PWs) bands (ev): -21.8465 -21.8465 -21.8465 -21.8465 -8.5273 -8.5273 -8.5269 -8.5269 -6.9106 -6.9106 -6.9066 -6.9066 -6.5825 -6.5825 -6.5413 -6.5413 -6.4568 -6.4568 -6.4199 -6.4199 2.1196 2.1196 2.1994 2.1994 2.8881 2.8881 2.9812 2.9812 3.3865 3.3865 3.3993 3.3993 4.0475 4.0475 4.0513 4.0513 8.4616 8.4616 8.4617 8.4617 10.2448 10.2448 10.2555 10.2555 k = 0.4394 0.5000-0.0000 ( 6538 PWs) bands (ev): -21.8463 -21.8463 -21.8463 -21.8463 -8.5267 -8.5267 -8.5263 -8.5263 -6.8954 -6.8954 -6.8913 -6.8913 -6.5910 -6.5910 -6.5561 -6.5561 -6.4623 -6.4623 -6.4317 -6.4317 2.1295 2.1295 2.1951 2.1951 2.8972 2.8972 2.9756 2.9756 3.3953 3.3953 3.4033 3.4033 4.0413 4.0413 4.0440 4.0440 8.4497 8.4497 8.4499 8.4499 10.2724 10.2724 10.2833 10.2833 k = 0.4545 0.5000-0.0000 ( 6538 PWs) bands (ev): -21.8463 -21.8463 -21.8463 -21.8463 -8.5262 -8.5262 -8.5259 -8.5259 -6.8819 -6.8819 -6.8782 -6.8782 -6.5981 -6.5981 -6.5709 -6.5709 -6.4649 -6.4649 -6.4416 -6.4416 2.1394 2.1394 2.1896 2.1896 2.9071 2.9071 2.9682 2.9682 3.4020 3.4020 3.4067 3.4067 4.0368 4.0368 4.0387 4.0387 8.4398 8.4398 8.4402 8.4402 10.2943 10.2943 10.3040 10.3040 k = 0.4697 0.5000-0.0000 ( 6542 PWs) bands (ev): -21.8462 -21.8462 -21.8462 -21.8462 -8.5259 -8.5259 -8.5257 -8.5257 -6.8711 -6.8711 -6.8681 -6.8681 -6.6029 -6.6029 -6.5843 -6.5843 -6.4652 -6.4652 -6.4497 -6.4497 2.1491 2.1491 2.1830 2.1830 2.9175 2.9175 2.9593 2.9593 3.4067 3.4067 3.4092 3.4092 4.0338 4.0338 4.0351 4.0351 8.4325 8.4325 8.4328 8.4328 10.3110 10.3110 10.3182 10.3182 k = 0.4848 0.5000-0.0000 ( 6568 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5256 -8.5256 -8.5255 -8.5255 -6.8637 -6.8637 -6.8621 -6.8621 -6.6043 -6.6043 -6.5948 -6.5948 -6.4638 -6.4638 -6.4560 -6.4560 2.1584 2.1584 2.1755 2.1755 2.9283 2.9283 2.9495 2.9495 3.4096 3.4096 3.4107 3.4107 4.0322 4.0322 4.0328 4.0328 8.4281 8.4281 8.4283 8.4283 10.3221 10.3221 10.3259 10.3259 k = 0.5000 0.5000-0.0000 ( 6580 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5255 -8.5255 -8.5255 -8.5255 -6.8606 -6.8606 -6.8606 -6.8606 -6.6017 -6.6017 -6.6017 -6.6017 -6.4607 -6.4607 -6.4607 -6.4607 2.1673 2.1673 2.1673 2.1673 2.9390 2.9390 2.9390 2.9390 3.4109 3.4109 3.4109 3.4109 4.0319 4.0319 4.0319 4.0319 8.4267 8.4267 8.4267 8.4267 10.3272 10.3272 10.3272 10.3272 k = 0.5000 0.5000-0.0000 ( 6580 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5255 -8.5255 -8.5255 -8.5255 -6.8606 -6.8606 -6.8606 -6.8606 -6.6017 -6.6017 -6.6017 -6.6017 -6.4607 -6.4607 -6.4607 -6.4607 2.1673 2.1673 2.1673 2.1673 2.9390 2.9390 2.9390 2.9390 3.4109 3.4109 3.4109 3.4109 4.0319 4.0319 4.0319 4.0319 8.4267 8.4267 8.4267 8.4267 10.3272 10.3272 10.3272 10.3272 k = 0.4894 0.4894-0.0000 ( 6564 PWs) bands (ev): -21.8462 -21.8462 -21.8461 -21.8461 -8.5256 -8.5256 -8.5255 -8.5255 -6.8638 -6.8638 -6.8620 -6.8620 -6.6044 -6.6044 -6.5948 -6.5948 -6.4638 -6.4638 -6.4560 -6.4560 2.1585 2.1585 2.1755 2.1755 2.9283 2.9283 2.9494 2.9494 3.4090 3.4090 3.4113 3.4113 4.0321 4.0321 4.0330 4.0330 8.4268 8.4268 8.4295 8.4295 10.3216 10.3216 10.3266 10.3266 k = 0.4787 0.4787-0.0000 ( 6546 PWs) bands (ev): -21.8462 -21.8462 -21.8461 -21.8461 -8.5259 -8.5259 -8.5256 -8.5256 -6.8716 -6.8716 -6.8674 -6.8674 -6.6039 -6.6039 -6.5835 -6.5835 -6.4656 -6.4656 -6.4495 -6.4495 2.1491 2.1491 2.1830 2.1830 2.9176 2.9176 2.9593 2.9593 3.4036 3.4036 3.4125 3.4125 4.0328 4.0328 4.0360 4.0360 8.4270 8.4270 8.4381 8.4381 10.3080 10.3080 10.3221 10.3221 k = 0.4681 0.4681-0.0000 ( 6536 PWs) bands (ev): -21.8464 -21.8464 -21.8461 -21.8461 -8.5265 -8.5265 -8.5257 -8.5257 -6.8832 -6.8832 -6.8760 -6.8760 -6.6012 -6.6012 -6.5681 -6.5681 -6.4664 -6.4664 -6.4409 -6.4409 2.1393 2.1393 2.1900 2.1900 2.9071 2.9071 2.9683 2.9683 3.3947 3.3947 3.4143 3.4143 4.0340 4.0340 4.0412 4.0412 8.4273 8.4273 8.4520 8.4520 10.2879 10.2879 10.3135 10.3135 k = 0.4574 0.4574-0.0000 ( 6534 PWs) bands (ev): -21.8466 -21.8466 -21.8461 -21.8461 -8.5271 -8.5271 -8.5258 -8.5258 -6.8978 -6.8978 -6.8871 -6.8871 -6.5974 -6.5974 -6.5495 -6.5495 -6.4662 -6.4662 -6.4301 -6.4301 2.1292 2.1292 2.1962 2.1962 2.8968 2.8968 2.9762 2.9762 3.3823 3.3823 3.4169 3.4169 4.0356 4.0356 4.0489 4.0489 8.4274 8.4274 8.4706 8.4706 10.2641 10.2641 10.2992 10.2992 k = 0.4468 0.4468-0.0000 ( 6522 PWs) bands (ev): -21.8468 -21.8468 -21.8461 -21.8461 -8.5280 -8.5280 -8.5259 -8.5259 -6.9143 -6.9143 -6.8998 -6.8998 -6.5934 -6.5934 -6.5287 -6.5287 -6.4652 -6.4652 -6.4170 -6.4170 2.1188 2.1188 2.2019 2.2019 2.8869 2.8869 2.9830 2.9830 3.3665 3.3665 3.4203 3.4203 4.0377 4.0377 4.0593 4.0593 8.4268 8.4268 8.4932 8.4932 10.2395 10.2395 10.2764 10.2764 k = 0.4362 0.4362-0.0000 ( 6518 PWs) bands (ev): -21.8471 -21.8471 -21.8461 -21.8461 -8.5291 -8.5291 -8.5260 -8.5260 -6.9320 -6.9320 -6.9135 -6.9135 -6.5896 -6.5896 -6.5066 -6.5066 -6.4632 -6.4632 -6.4019 -6.4019 2.1085 2.1085 2.2068 2.2068 2.8774 2.8774 2.9884 2.9884 3.3475 3.3475 3.4244 3.4244 4.0402 4.0402 4.0727 4.0727 8.4255 8.4255 8.5188 8.5188 10.2169 10.2169 10.2434 10.2434 k = 0.4255 0.4255-0.0000 ( 6522 PWs) bands (ev): -21.8474 -21.8474 -21.8461 -21.8461 -8.5303 -8.5303 -8.5261 -8.5261 -6.9505 -6.9505 -6.9276 -6.9276 -6.5863 -6.5863 -6.4850 -6.4850 -6.4591 -6.4591 -6.3850 -6.3850 2.0984 2.0984 2.2111 2.2111 2.8681 2.8681 2.9928 2.9928 3.3254 3.3254 3.4293 3.4293 4.0432 4.0432 4.0894 4.0894 8.4230 8.4230 8.5462 8.5462 10.1979 10.1979 10.2023 10.2023 k = 0.4149 0.4149-0.0000 ( 6522 PWs) bands (ev): -21.8478 -21.8478 -21.8461 -21.8461 -8.5317 -8.5317 -8.5261 -8.5261 -6.9692 -6.9692 -6.9417 -6.9417 -6.5836 -6.5836 -6.4696 -6.4696 -6.4479 -6.4479 -6.3667 -6.3667 2.0886 2.0886 2.2146 2.2146 2.8589 2.8589 2.9962 2.9962 3.3005 3.3005 3.4350 3.4350 4.0467 4.0467 4.1093 4.1093 8.4194 8.4194 8.5742 8.5742 10.1549 10.1549 10.1870 10.1870 k = 0.4043 0.4043-0.0000 ( 6526 PWs) bands (ev): -21.8482 -21.8482 -21.8461 -21.8461 -8.5332 -8.5332 -8.5260 -8.5260 -6.9879 -6.9879 -6.9554 -6.9554 -6.5815 -6.5815 -6.4631 -6.4631 -6.4272 -6.4272 -6.3473 -6.3473 2.0796 2.0796 2.2173 2.2173 2.8498 2.8498 2.9990 2.9990 3.2731 3.2731 3.4415 3.4415 4.0505 4.0505 4.1326 4.1326 8.4144 8.4144 8.6015 8.6015 10.1078 10.1078 10.1826 10.1826 k = 0.3936 0.3936-0.0000 ( 6528 PWs) bands (ev): -21.8487 -21.8487 -21.8461 -21.8461 -8.5348 -8.5348 -8.5259 -8.5259 -7.0065 -7.0065 -6.9684 -6.9684 -6.5799 -6.5799 -6.4592 -6.4592 -6.4040 -6.4040 -6.3271 -6.3271 2.0714 2.0714 2.2193 2.2193 2.8407 2.8407 3.0016 3.0016 3.2436 3.2436 3.4487 3.4487 4.0548 4.0548 4.1590 4.1590 8.4084 8.4084 8.6267 8.6267 10.0619 10.0619 10.1858 10.1858 k = 0.3830 0.3830-0.0000 ( 6532 PWs) bands (ev): -21.8492 -21.8492 -21.8461 -21.8461 -8.5366 -8.5366 -8.5255 -8.5255 -7.0247 -7.0247 -6.9805 -6.9805 -6.5787 -6.5787 -6.4558 -6.4558 -6.3807 -6.3807 -6.3065 -6.3065 2.0644 2.0644 2.2203 2.2203 2.8316 2.8316 3.0042 3.0042 3.2124 3.2124 3.4568 3.4568 4.0594 4.0594 4.1882 4.1882 8.4017 8.4017 8.6488 8.6488 10.0178 10.0178 10.1073 10.1073 k = 0.3723 0.3723-0.0000 ( 6536 PWs) bands (ev): -21.8497 -21.8497 -21.8461 -21.8461 -8.5383 -8.5383 -8.5250 -8.5250 -7.0424 -7.0424 -6.9917 -6.9917 -6.5778 -6.5778 -6.4523 -6.4523 -6.3580 -6.3580 -6.2857 -6.2857 2.0587 2.0587 2.2203 2.2203 2.8226 2.8226 3.0068 3.0068 3.1804 3.1804 3.4658 3.4658 4.0643 4.0643 4.2198 4.2198 8.3946 8.3946 8.6670 8.6670 9.9753 9.9753 10.0101 10.0101 k = 0.3617 0.3617-0.0000 ( 6528 PWs) bands (ev): -21.8503 -21.8503 -21.8461 -21.8461 -8.5402 -8.5402 -8.5243 -8.5243 -7.0595 -7.0595 -7.0018 -7.0018 -6.5772 -6.5772 -6.4487 -6.4487 -6.3364 -6.3364 -6.2650 -6.2650 2.0546 2.0546 2.2193 2.2193 2.8139 2.8139 3.0090 3.0090 3.1485 3.1485 3.4755 3.4755 4.0696 4.0696 4.2534 4.2534 8.3878 8.3878 8.6808 8.6808 9.9088 9.9088 9.9378 9.9378 k = 0.3511 0.3511-0.0000 ( 6536 PWs) bands (ev): -21.8509 -21.8509 -21.8461 -21.8461 -8.5420 -8.5420 -8.5234 -8.5234 -7.0759 -7.0759 -7.0107 -7.0107 -6.5767 -6.5767 -6.4451 -6.4451 -6.3161 -6.3161 -6.2445 -6.2445 2.0523 2.0523 2.2172 2.2172 2.8059 2.8059 3.0094 3.0094 3.1190 3.1190 3.4861 3.4861 4.0752 4.0752 4.2884 4.2884 8.3820 8.3820 8.6902 8.6902 9.8101 9.8101 9.8987 9.8988 k = 0.3404 0.3404-0.0000 ( 6532 PWs) bands (ev): -21.8516 -21.8516 -21.8461 -21.8461 -8.5438 -8.5438 -8.5222 -8.5222 -7.0916 -7.0916 -7.0184 -7.0184 -6.5764 -6.5764 -6.4412 -6.4412 -6.2975 -6.2975 -6.2245 -6.2245 2.0519 2.0519 2.2139 2.2139 2.7988 2.7988 3.0043 3.0043 3.0959 3.0959 3.4975 3.4975 4.0809 4.0809 4.3242 4.3242 8.3778 8.3778 8.6952 8.6952 9.7108 9.7108 9.8610 9.8610 k = 0.3298 0.3298-0.0000 ( 6528 PWs) bands (ev): -21.8523 -21.8523 -21.8461 -21.8461 -8.5455 -8.5455 -8.5208 -8.5208 -7.1065 -7.1065 -7.0248 -7.0248 -6.5761 -6.5761 -6.4373 -6.4373 -6.2805 -6.2805 -6.2053 -6.2053 2.0537 2.0537 2.2097 2.2097 2.7929 2.7929 2.9892 2.9892 3.0844 3.0844 3.5097 3.5097 4.0868 4.0868 4.3603 4.3603 8.3760 8.3760 8.6963 8.6963 9.6120 9.6120 9.8191 9.8191 k = 0.3191 0.3191-0.0000 ( 6522 PWs) bands (ev): -21.8530 -21.8530 -21.8461 -21.8461 -8.5472 -8.5472 -8.5191 -8.5191 -7.1205 -7.1205 -7.0300 -7.0300 -6.5759 -6.5759 -6.4332 -6.4332 -6.2653 -6.2653 -6.1870 -6.1870 2.0576 2.0576 2.2045 2.2045 2.7883 2.7883 2.9646 2.9646 3.0844 3.0844 3.5227 3.5227 4.0928 4.0928 4.3962 4.3962 8.3771 8.3771 8.6940 8.6940 9.5142 9.5142 9.7451 9.7451 k = 0.3085 0.3085-0.0000 ( 6514 PWs) bands (ev): -21.8537 -21.8537 -21.8461 -21.8461 -8.5487 -8.5487 -8.5171 -8.5171 -7.1336 -7.1336 -7.0340 -7.0340 -6.5756 -6.5756 -6.4291 -6.4291 -6.2521 -6.2521 -6.1698 -6.1698 2.0636 2.0636 2.1986 2.1986 2.7850 2.7850 2.9358 2.9358 3.0914 3.0914 3.5364 3.5364 4.0988 4.0988 4.4312 4.4312 8.3818 8.3818 8.6890 8.6890 9.4180 9.4180 9.6409 9.6409 k = 0.2979 0.2979-0.0000 ( 6502 PWs) bands (ev): -21.8545 -21.8545 -21.8461 -21.8461 -8.5501 -8.5501 -8.5148 -8.5148 -7.1458 -7.1458 -7.0367 -7.0367 -6.5752 -6.5752 -6.4249 -6.4249 -6.2409 -6.2409 -6.1540 -6.1540 2.0718 2.0718 2.1923 2.1923 2.7823 2.7823 2.9066 2.9066 3.1024 3.1024 3.5508 3.5508 4.1047 4.1047 4.4650 4.4650 8.3905 8.3905 8.6815 8.6815 9.3240 9.3240 9.5339 9.5339 k = 0.2872 0.2872-0.0000 ( 6510 PWs) bands (ev): -21.8553 -21.8553 -21.8461 -21.8461 -8.5514 -8.5514 -8.5123 -8.5123 -7.1571 -7.1571 -7.0382 -7.0382 -6.5748 -6.5748 -6.4207 -6.4207 -6.2317 -6.2317 -6.1397 -6.1397 2.0816 2.0816 2.1863 2.1863 2.7790 2.7790 2.8804 2.8804 3.1160 3.1160 3.5658 3.5658 4.1104 4.1104 4.4969 4.4969 8.4038 8.4038 8.6719 8.6719 9.2326 9.2326 9.4295 9.4295 k = 0.2766 0.2766-0.0000 ( 6516 PWs) bands (ev): -21.8560 -21.8560 -21.8461 -21.8461 -8.5524 -8.5524 -8.5094 -8.5094 -7.1673 -7.1673 -7.0385 -7.0385 -6.5743 -6.5743 -6.4165 -6.4165 -6.2244 -6.2244 -6.1270 -6.1270 2.0924 2.0924 2.1816 2.1816 2.7723 2.7723 2.8609 2.8609 3.1314 3.1314 3.5813 3.5813 4.1158 4.1158 4.5266 4.5266 8.4218 8.4218 8.6604 8.6604 9.1442 9.1442 9.3299 9.3299 k = 0.2660 0.2660-0.0000 ( 6522 PWs) bands (ev): -21.8568 -21.8568 -21.8461 -21.8461 -8.5533 -8.5533 -8.5063 -8.5063 -7.1766 -7.1766 -7.0376 -7.0376 -6.5736 -6.5736 -6.4123 -6.4123 -6.2192 -6.2192 -6.1161 -6.1161 2.1023 2.1023 2.1800 2.1800 2.7594 2.7594 2.8513 2.8513 3.1483 3.1483 3.5973 3.5973 4.1208 4.1208 4.5536 4.5536 8.4446 8.4446 8.6468 8.6468 9.0593 9.0593 9.2367 9.2367 k = 0.2553 0.2553-0.0000 ( 6516 PWs) bands (ev): -21.8576 -21.8576 -21.8461 -21.8461 -8.5539 -8.5539 -8.5028 -8.5028 -7.1848 -7.1848 -7.0357 -7.0357 -6.5727 -6.5727 -6.4081 -6.4081 -6.2160 -6.2160 -6.1070 -6.1070 2.1087 2.1087 2.1845 2.1845 2.7408 2.7408 2.8517 2.8517 3.1665 3.1665 3.6135 3.6135 4.1252 4.1252 4.5777 4.5777 8.4720 8.4720 8.6310 8.6310 8.9784 8.9784 9.1515 9.1515 k = 0.2447 0.2447-0.0000 ( 6516 PWs) bands (ev): -21.8584 -21.8584 -21.8461 -21.8461 -8.5543 -8.5543 -8.4992 -8.4992 -7.1919 -7.1919 -7.0327 -7.0327 -6.5717 -6.5717 -6.4041 -6.4041 -6.2148 -6.2148 -6.1000 -6.1000 2.1095 2.1095 2.1971 2.1971 2.7198 2.7198 2.8590 2.8590 3.1858 3.1858 3.6299 3.6299 4.1290 4.1290 4.5984 4.5984 8.5026 8.5026 8.6136 8.6136 8.9019 8.9019 9.0758 9.0758 k = 0.2340 0.2340-0.0000 ( 6518 PWs) bands (ev): -21.8592 -21.8592 -21.8461 -21.8461 -8.5545 -8.5545 -8.4953 -8.4953 -7.1980 -7.1980 -7.0287 -7.0287 -6.5705 -6.5705 -6.4001 -6.4001 -6.2154 -6.2154 -6.0949 -6.0949 2.1058 2.1058 2.2169 2.2169 2.6990 2.6990 2.8710 2.8710 3.2060 3.2060 3.6463 3.6463 4.1320 4.1320 4.6157 4.6157 8.5299 8.5299 8.6000 8.6000 8.8302 8.8302 9.0114 9.0114 k = 0.2234 0.2234-0.0000 ( 6516 PWs) bands (ev): -21.8600 -21.8600 -21.8461 -21.8461 -8.5544 -8.5544 -8.4912 -8.4912 -7.2029 -7.2029 -7.0238 -7.0238 -6.5690 -6.5690 -6.3964 -6.3964 -6.2178 -6.2178 -6.0919 -6.0919 2.0993 2.0993 2.2418 2.2418 2.6798 2.6798 2.8864 2.8864 3.2271 3.2271 3.6625 3.6625 4.1340 4.1340 4.6292 4.6292 8.5306 8.5306 8.6126 8.6126 8.7642 8.7642 8.9593 8.9593 k = 0.2128 0.2128-0.0000 ( 6508 PWs) bands (ev): -21.8608 -21.8608 -21.8461 -21.8461 -8.5540 -8.5540 -8.4869 -8.4869 -7.2068 -7.2068 -7.0181 -7.0181 -6.5672 -6.5672 -6.3929 -6.3929 -6.2219 -6.2219 -6.0909 -6.0909 2.0913 2.0913 2.2706 2.2706 2.6629 2.6629 2.9045 2.9045 3.2491 3.2491 3.6783 3.6783 4.1351 4.1351 4.6389 4.6389 8.5046 8.5046 8.6470 8.6470 8.7085 8.7085 8.9191 8.9191 k = 0.2021 0.2021-0.0000 ( 6500 PWs) bands (ev): -21.8616 -21.8616 -21.8462 -21.8462 -8.5534 -8.5534 -8.4826 -8.4826 -7.2096 -7.2096 -7.0115 -7.0115 -6.5652 -6.5652 -6.3897 -6.3897 -6.2275 -6.2275 -6.0919 -6.0919 2.0826 2.0826 2.3021 2.3021 2.6490 2.6490 2.9249 2.9249 3.2718 3.2718 3.6934 3.6934 4.1350 4.1350 4.6446 4.6446 8.4703 8.4703 8.6346 8.6346 8.7147 8.7147 8.8636 8.8636 k = 0.1915 0.1915-0.0000 ( 6496 PWs) bands (ev): -21.8624 -21.8624 -21.8462 -21.8462 -8.5526 -8.5526 -8.4781 -8.4781 -7.2112 -7.2112 -7.0043 -7.0043 -6.5629 -6.5629 -6.3869 -6.3869 -6.2344 -6.2344 -6.0949 -6.0949 2.0733 2.0733 2.3358 2.3358 2.6382 2.6382 2.9476 2.9476 3.2952 3.2952 3.7078 3.7078 4.1337 4.1337 4.6463 4.6463 8.4340 8.4340 8.5878 8.5878 8.7537 8.7537 8.7839 8.7839 k = 0.1809 0.1809-0.0000 ( 6490 PWs) bands (ev): -21.8631 -21.8631 -21.8462 -21.8462 -8.5516 -8.5516 -8.4735 -8.4735 -7.2118 -7.2118 -6.9965 -6.9965 -6.5602 -6.5602 -6.3845 -6.3845 -6.2424 -6.2424 -6.0999 -6.0999 2.0637 2.0637 2.3712 2.3712 2.6308 2.6308 2.9722 2.9722 3.3193 3.3193 3.7211 3.7211 4.1311 4.1311 4.6440 4.6440 8.3989 8.3989 8.5438 8.5438 8.6767 8.6767 8.8285 8.8285 k = 0.1702 0.1702-0.0000 ( 6490 PWs) bands (ev): -21.8638 -21.8638 -21.8462 -21.8462 -8.5504 -8.5504 -8.4690 -8.4690 -7.2113 -7.2113 -6.9883 -6.9883 -6.5571 -6.5571 -6.3828 -6.3828 -6.2512 -6.2512 -6.1067 -6.1067 2.0539 2.0539 2.4077 2.4077 2.6269 2.6269 2.9987 2.9987 3.3442 3.3442 3.7331 3.7331 4.1271 4.1271 4.6376 4.6376 8.3671 8.3671 8.5050 8.5050 8.5909 8.5909 8.8526 8.8526 k = 0.1596 0.1596-0.0000 ( 6494 PWs) bands (ev): -21.8645 -21.8645 -21.8462 -21.8462 -8.5490 -8.5490 -8.4644 -8.4644 -7.2098 -7.2098 -6.9797 -6.9797 -6.5536 -6.5536 -6.3819 -6.3819 -6.2605 -6.2605 -6.1152 -6.1152 2.0440 2.0440 2.4447 2.4447 2.6264 2.6264 3.0269 3.0269 3.3699 3.3699 3.7438 3.7438 4.1217 4.1217 4.6272 4.6272 8.3403 8.3403 8.4691 8.4691 8.5119 8.5119 8.8518 8.8518 k = 0.1489 0.1489-0.0000 ( 6486 PWs) bands (ev): -21.8652 -21.8652 -21.8462 -21.8462 -8.5474 -8.5474 -8.4600 -8.4600 -7.2073 -7.2073 -6.9709 -6.9709 -6.5496 -6.5496 -6.3820 -6.3820 -6.2700 -6.2700 -6.1253 -6.1253 2.0341 2.0341 2.4817 2.4817 2.6294 2.6294 3.0566 3.0566 3.3965 3.3965 3.7529 3.7529 4.1150 4.1150 4.6129 4.6129 8.3191 8.3191 8.4168 8.4168 8.4608 8.4608 8.8534 8.8534 k = 0.1383 0.1383-0.0000 ( 6490 PWs) bands (ev): -21.8658 -21.8658 -21.8462 -21.8462 -8.5458 -8.5458 -8.4557 -8.4557 -7.2038 -7.2038 -6.9620 -6.9620 -6.5451 -6.5451 -6.3833 -6.3833 -6.2791 -6.2791 -6.1368 -6.1368 2.0243 2.0243 2.5178 2.5178 2.6357 2.6357 3.0876 3.0876 3.4240 3.4240 3.7604 3.7604 4.1070 4.1070 4.5947 4.5947 8.3008 8.3008 8.3504 8.3504 8.4388 8.4388 8.8574 8.8574 k = 0.1277 0.1277-0.0000 ( 6482 PWs) bands (ev): -21.8664 -21.8664 -21.8463 -21.8463 -8.5440 -8.5440 -8.4515 -8.4515 -7.1995 -7.1995 -6.9532 -6.9532 -6.5400 -6.5400 -6.3861 -6.3861 -6.2875 -6.2875 -6.1497 -6.1497 2.0146 2.0146 2.5523 2.5523 2.6453 2.6453 3.1197 3.1197 3.4526 3.4526 3.7662 3.7662 4.0977 4.0977 4.5727 4.5727 8.2610 8.2610 8.3145 8.3145 8.4271 8.4271 8.8631 8.8631 k = 0.1170 0.1170-0.0000 ( 6474 PWs) bands (ev): -21.8670 -21.8670 -21.8463 -21.8463 -8.5423 -8.5423 -8.4475 -8.4475 -7.1944 -7.1944 -6.9446 -6.9446 -6.5343 -6.5343 -6.3905 -6.3905 -6.2949 -6.2949 -6.1636 -6.1636 2.0052 2.0052 2.5845 2.5845 2.6581 2.6581 3.1524 3.1524 3.4825 3.4825 3.7705 3.7705 4.0874 4.0874 4.5472 4.5472 8.1992 8.1992 8.3125 8.3125 8.4231 8.4231 8.8701 8.8701 k = 0.1064 0.1064-0.0000 ( 6476 PWs) bands (ev): -21.8675 -21.8675 -21.8463 -21.8463 -8.5405 -8.5405 -8.4438 -8.4438 -7.1887 -7.1887 -6.9365 -6.9365 -6.5279 -6.5279 -6.3964 -6.3964 -6.3010 -6.3010 -6.1784 -6.1784 1.9962 1.9962 2.6135 2.6135 2.6741 2.6741 3.1853 3.1853 3.5138 3.5138 3.7733 3.7733 4.0761 4.0761 4.5182 4.5182 8.1382 8.1382 8.3223 8.3223 8.4265 8.4265 8.8779 8.8779 k = 0.0957 0.0957-0.0000 ( 6484 PWs) bands (ev): -21.8680 -21.8680 -21.8463 -21.8463 -8.5387 -8.5387 -8.4403 -8.4403 -7.1825 -7.1825 -6.9289 -6.9289 -6.5207 -6.5207 -6.4037 -6.4037 -6.3060 -6.3060 -6.1937 -6.1937 1.9877 1.9877 2.6391 2.6391 2.6924 2.6924 3.2178 3.2178 3.5465 3.5465 3.7750 3.7750 4.0642 4.0642 4.4861 4.4861 8.0815 8.0815 8.3405 8.3405 8.4369 8.4369 8.8862 8.8862 k = 0.0851 0.0851-0.0000 ( 6486 PWs) bands (ev): -21.8684 -21.8684 -21.8463 -21.8463 -8.5370 -8.5370 -8.4371 -8.4371 -7.1760 -7.1760 -6.9221 -6.9221 -6.5128 -6.5128 -6.4118 -6.4118 -6.3101 -6.3101 -6.2092 -6.2092 1.9799 1.9799 2.6616 2.6616 2.7120 2.7120 3.2493 3.2493 3.5804 3.5804 3.7761 3.7761 4.0520 4.0520 4.4511 4.4511 8.0297 8.0297 8.3660 8.3660 8.4544 8.4544 8.8945 8.8945 k = 0.0745 0.0745-0.0000 ( 6488 PWs) bands (ev): -21.8688 -21.8688 -21.8463 -21.8463 -8.5354 -8.5354 -8.4342 -8.4342 -7.1694 -7.1694 -6.9160 -6.9160 -6.5041 -6.5041 -6.4203 -6.4203 -6.3139 -6.3139 -6.2245 -6.2245 1.9727 1.9727 2.6818 2.6818 2.7311 2.7311 3.2791 3.2791 3.6151 3.6151 3.7775 3.7775 4.0397 4.0397 4.4136 4.4136 7.9835 7.9835 8.3977 8.3977 8.4787 8.4787 8.9025 8.9025 k = 0.0638 0.0638-0.0000 ( 6498 PWs) bands (ev): -21.8692 -21.8692 -21.8463 -21.8463 -8.5339 -8.5339 -8.4317 -8.4317 -7.1629 -7.1629 -6.9109 -6.9109 -6.4947 -6.4947 -6.4286 -6.4286 -6.3180 -6.3180 -6.2390 -6.2390 1.9664 1.9664 2.7005 2.7005 2.7482 2.7482 3.3064 3.3064 3.6488 3.6488 3.7807 3.7807 4.0279 4.0279 4.3741 4.3741 7.9429 7.9429 8.4342 8.4342 8.5097 8.5097 8.9100 8.9100 k = 0.0532 0.0532-0.0000 ( 6482 PWs) bands (ev): -21.8695 -21.8695 -21.8463 -21.8463 -8.5326 -8.5326 -8.4296 -8.4296 -7.1567 -7.1567 -6.9067 -6.9067 -6.4847 -6.4847 -6.4363 -6.4363 -6.3228 -6.3228 -6.2518 -6.2518 1.9609 1.9609 2.7177 2.7177 2.7626 2.7626 3.3308 3.3308 3.6784 3.6784 3.7887 3.7887 4.0168 4.0168 4.3335 4.3335 7.9081 7.9081 8.4735 8.4735 8.5465 8.5465 8.9165 8.9165 k = 0.0426 0.0426-0.0000 ( 6476 PWs) bands (ev): -21.8697 -21.8697 -21.8463 -21.8463 -8.5315 -8.5315 -8.4278 -8.4278 -7.1512 -7.1512 -6.9034 -6.9034 -6.4745 -6.4745 -6.4430 -6.4430 -6.3288 -6.3288 -6.2624 -6.2624 1.9563 1.9563 2.7334 2.7334 2.7737 2.7737 3.3516 3.3516 3.6997 3.6997 3.8049 3.8049 4.0069 4.0069 4.2929 4.2929 7.8795 7.8795 8.5137 8.5137 8.5876 8.5876 8.9219 8.9219 k = 0.0319 0.0319-0.0000 ( 6473 PWs) bands (ev): -21.8699 -21.8699 -21.8463 -21.8463 -8.5306 -8.5306 -8.4264 -8.4264 -7.1466 -7.1466 -6.9010 -6.9010 -6.4645 -6.4645 -6.4485 -6.4485 -6.3361 -6.3361 -6.2702 -6.2702 1.9527 1.9527 2.7472 2.7472 2.7813 2.7813 3.3685 3.3685 3.7112 3.7112 3.8295 3.8295 3.9987 3.9987 4.2540 4.2540 7.8571 7.8571 8.5522 8.5522 8.6298 8.6298 8.9259 8.9259 k = 0.0213 0.0213-0.0000 ( 6469 PWs) bands (ev): -21.8700 -21.8700 -21.8464 -21.8464 -8.5300 -8.5300 -8.4254 -8.4254 -7.1431 -7.1431 -6.8993 -6.8993 -6.4557 -6.4557 -6.4526 -6.4526 -6.3435 -6.3435 -6.2753 -6.2753 1.9501 1.9501 2.7585 2.7585 2.7855 2.7855 3.3809 3.3809 3.7160 3.7160 3.8564 3.8564 3.9926 3.9926 4.2200 4.2200 7.8410 7.8410 8.5857 8.5857 8.6682 8.6682 8.9284 8.9284 k = 0.0106 0.0106-0.0000 ( 6461 PWs) bands (ev): -21.8701 -21.8701 -21.8464 -21.8464 -8.5296 -8.5296 -8.4248 -8.4248 -7.1409 -7.1409 -6.8984 -6.8984 -6.4551 -6.4551 -6.4492 -6.4492 -6.3494 -6.3494 -6.2781 -6.2781 1.9485 1.9485 2.7665 2.7665 2.7869 2.7869 3.3884 3.3884 3.7177 3.7177 3.8777 3.8777 3.9888 3.9888 4.1955 4.1955 7.8313 7.8313 8.6094 8.6094 8.6962 8.6962 8.9296 8.9296 k = 0.0000 0.0000 0.0000 ( 6453 PWs) bands (ev): -21.8701 -21.8701 -21.8464 -21.8464 -8.5294 -8.5294 -8.4246 -8.4246 -7.1402 -7.1402 -6.8981 -6.8981 -6.4560 -6.4560 -6.4468 -6.4468 -6.3516 -6.3516 -6.2789 -6.2789 1.9480 1.9480 2.7696 2.7696 2.7870 2.7870 3.3910 3.3910 3.7181 3.7181 3.8860 3.8860 3.9875 3.9875 4.1864 4.1864 7.8280 7.8280 8.6182 8.6182 8.7067 8.7067 8.9300 8.9300 k = 0.0000 0.0000 0.0000 ( 6453 PWs) bands (ev): -21.8701 -21.8701 -21.8464 -21.8464 -8.5294 -8.5294 -8.4246 -8.4246 -7.1402 -7.1402 -6.8981 -6.8981 -6.4560 -6.4560 -6.4468 -6.4468 -6.3516 -6.3516 -6.2789 -6.2789 1.9480 1.9480 2.7696 2.7696 2.7870 2.7870 3.3910 3.3910 3.7181 3.7181 3.8860 3.8860 3.9875 3.9875 4.1864 4.1864 7.8280 7.8280 8.6182 8.6182 8.7067 8.7067 8.9300 8.9300 k = 0.0000 0.0000 0.0153 ( 6461 PWs) bands (ev): -21.8701 -21.8701 -21.8464 -21.8464 -8.5293 -8.5293 -8.4248 -8.4248 -7.1407 -7.1407 -6.8974 -6.8974 -6.4559 -6.4559 -6.4480 -6.4480 -6.3517 -6.3517 -6.2774 -6.2774 1.9478 1.9478 2.7546 2.7546 2.8001 2.8001 3.3906 3.3906 3.7057 3.7057 3.8863 3.8863 3.9876 3.9876 4.2010 4.2010 7.8246 7.8246 8.6193 8.6193 8.7077 8.7077 8.9320 8.9320 k = 0.0000 0.0000 0.0307 ( 6464 PWs) bands (ev): -21.8701 -21.8701 -21.8464 -21.8464 -8.5291 -8.5291 -8.4254 -8.4254 -7.1423 -7.1423 -6.8957 -6.8957 -6.4558 -6.4558 -6.4516 -6.4516 -6.3518 -6.3518 -6.2728 -6.2728 1.9474 1.9474 2.7314 2.7314 2.8174 2.8174 3.3895 3.3895 3.6726 3.6726 3.8874 3.8874 3.9879 3.9879 4.2407 4.2407 7.8144 7.8144 8.6228 8.6228 8.7109 8.7109 8.9375 8.9375 k = 0.0000 0.0000 0.0460 ( 6488 PWs) bands (ev): -21.8701 -21.8701 -21.8464 -21.8464 -8.5287 -8.5287 -8.4264 -8.4264 -7.1448 -7.1448 -6.8928 -6.8928 -6.4570 -6.4570 -6.4556 -6.4556 -6.3520 -6.3520 -6.2658 -6.2658 1.9467 1.9467 2.7056 2.7056 2.8334 2.8334 3.3876 3.3876 3.6273 3.6273 3.8893 3.8893 3.9884 3.9884 4.2970 4.2970 7.7982 7.7982 8.6286 8.6286 8.7162 8.7162 8.9450 8.9450 k = 0.0000 0.0000 0.0614 ( 6488 PWs) bands (ev): -21.8701 -21.8701 -21.8464 -21.8464 -8.5281 -8.5281 -8.4277 -8.4277 -7.1482 -7.1482 -6.8890 -6.8890 -6.4638 -6.4638 -6.4554 -6.4554 -6.3523 -6.3523 -6.2567 -6.2567 1.9459 1.9459 2.6773 2.6773 2.8478 2.8478 3.3851 3.3851 3.5765 3.5765 3.8917 3.8917 3.9891 3.9891 4.3630 4.3630 7.7770 7.7770 8.6366 8.6366 8.7235 8.7235 8.9519 8.9519 k = 0.0000 0.0000 0.0767 ( 6492 PWs) bands (ev): -21.8700 -21.8700 -21.8465 -21.8465 -8.5273 -8.5273 -8.4294 -8.4294 -7.1522 -7.1522 -6.8845 -6.8845 -6.4713 -6.4713 -6.4550 -6.4550 -6.3526 -6.3526 -6.2463 -6.2463 1.9451 1.9451 2.6466 2.6466 2.8604 2.8604 3.3820 3.3820 3.5249 3.5249 3.8947 3.8947 3.9900 3.9900 4.4341 4.4341 7.7519 7.7519 8.6466 8.6466 8.7326 8.7326 8.9544 8.9544 k = 0.0000 0.0000 0.0921 ( 6484 PWs) bands (ev): -21.8700 -21.8700 -21.8465 -21.8465 -8.5263 -8.5263 -8.4314 -8.4314 -7.1567 -7.1567 -6.8795 -6.8795 -6.4792 -6.4792 -6.4546 -6.4546 -6.3530 -6.3530 -6.2350 -6.2350 1.9444 1.9444 2.6137 2.6137 2.8714 2.8714 3.3785 3.3785 3.4751 3.4751 3.8982 3.8982 3.9911 3.9911 4.5075 4.5075 7.7240 7.7240 8.6585 8.6585 8.7436 8.7436 8.9484 8.9484 k = 0.0000 0.0000 0.1074 ( 6476 PWs) bands (ev): -21.8699 -21.8699 -21.8466 -21.8466 -8.5252 -8.5252 -8.4337 -8.4337 -7.1616 -7.1616 -6.8741 -6.8741 -6.4871 -6.4871 -6.4542 -6.4542 -6.3535 -6.3535 -6.2233 -6.2233 1.9442 1.9442 2.5785 2.5785 2.8806 2.8806 3.3745 3.3745 3.4286 3.4286 3.9020 3.9020 3.9922 3.9922 4.5813 4.5813 7.6945 7.6945 8.6722 8.6722 8.7561 8.7561 8.9318 8.9318 k = 0.0000 0.0000 0.1227 ( 6476 PWs) bands (ev): -21.8698 -21.8698 -21.8467 -21.8467 -8.5239 -8.5239 -8.4363 -8.4363 -7.1665 -7.1665 -6.8687 -6.8687 -6.4948 -6.4948 -6.4537 -6.4537 -6.3540 -6.3540 -6.2113 -6.2113 1.9445 1.9445 2.5413 2.5413 2.8881 2.8881 3.3703 3.3703 3.3866 3.3866 3.9061 3.9061 3.9935 3.9935 4.6540 4.6540 7.6643 7.6643 8.6872 8.6872 8.7700 8.7700 8.9050 8.9050 k = 0.0000 0.0000 0.1381 ( 6468 PWs) bands (ev): -21.8698 -21.8698 -21.8467 -21.8467 -8.5225 -8.5225 -8.4391 -8.4391 -7.1716 -7.1716 -6.8633 -6.8633 -6.5019 -6.5019 -6.4532 -6.4532 -6.3545 -6.3545 -6.1995 -6.1995 1.9456 1.9456 2.5025 2.5025 2.8940 2.8940 3.3495 3.3495 3.3660 3.3660 3.9103 3.9103 3.9949 3.9949 4.7245 4.7245 7.6342 7.6342 8.7035 8.7035 8.7849 8.7849 8.8709 8.8709 k = 0.0000 0.0000 0.1534 ( 6476 PWs) bands (ev): -21.8697 -21.8697 -21.8468 -21.8468 -8.5209 -8.5209 -8.4421 -8.4421 -7.1765 -7.1765 -6.8582 -6.8582 -6.5085 -6.5085 -6.4526 -6.4526 -6.3551 -6.3551 -6.1881 -6.1881 1.9477 1.9477 2.4624 2.4624 2.8982 2.8982 3.3175 3.3175 3.3616 3.3616 3.9146 3.9146 3.9962 3.9962 4.7919 4.7919 7.6050 7.6050 8.7205 8.7205 8.8007 8.8007 8.8328 8.8328 k = 0.0000 0.0000 0.1688 ( 6496 PWs) bands (ev): -21.8696 -21.8696 -21.8469 -21.8469 -8.5192 -8.5192 -8.4452 -8.4452 -7.1812 -7.1812 -6.8533 -6.8533 -6.5144 -6.5144 -6.4521 -6.4521 -6.3556 -6.3556 -6.1772 -6.1772 1.9511 1.9511 2.4215 2.4215 2.9009 2.9009 3.2905 3.2905 3.3573 3.3573 3.9188 3.9188 3.9976 3.9976 4.8554 4.8554 7.5771 7.5771 8.7378 8.7378 8.7935 8.7935 8.8168 8.8168 k = 0.0000 0.0000 0.1841 ( 6492 PWs) bands (ev): -21.8695 -21.8695 -21.8469 -21.8469 -8.5174 -8.5174 -8.4484 -8.4484 -7.1856 -7.1856 -6.8489 -6.8489 -6.5195 -6.5195 -6.4515 -6.4515 -6.3562 -6.3562 -6.1670 -6.1670 1.9561 1.9561 2.3805 2.3805 2.9022 2.9022 3.2681 3.2681 3.3531 3.3531 3.9228 3.9228 3.9990 3.9990 4.9142 4.9142 7.5512 7.5512 8.7505 8.7505 8.7596 8.7596 8.8330 8.8330 k = 0.0000 0.0000 0.1995 ( 6468 PWs) bands (ev): -21.8695 -21.8695 -21.8470 -21.8470 -8.5154 -8.5154 -8.4516 -8.4516 -7.1896 -7.1896 -6.8450 -6.8450 -6.5239 -6.5239 -6.4510 -6.4510 -6.3567 -6.3567 -6.1577 -6.1577 1.9626 1.9626 2.3400 2.3400 2.9025 2.9025 3.2501 3.2501 3.3493 3.3493 3.9265 3.9265 4.0003 4.0003 4.9678 4.9678 7.5274 7.5274 8.7173 8.7173 8.7732 8.7732 8.8487 8.8487 k = 0.0000 0.0000 0.2148 ( 6472 PWs) bands (ev): -21.8694 -21.8694 -21.8471 -21.8471 -8.5135 -8.5135 -8.4548 -8.4548 -7.1932 -7.1932 -6.8417 -6.8417 -6.5276 -6.5276 -6.4505 -6.4505 -6.3572 -6.3572 -6.1494 -6.1494 1.9710 1.9710 2.3005 2.3005 2.9020 2.9020 3.2359 3.2359 3.3457 3.3457 3.9299 3.9299 4.0015 4.0015 5.0155 5.0155 7.5063 7.5063 8.6839 8.6839 8.7892 8.7892 8.8637 8.8637 k = 0.0000 0.0000 0.2301 ( 6488 PWs) bands (ev): -21.8694 -21.8694 -21.8471 -21.8471 -8.5115 -8.5115 -8.4578 -8.4578 -7.1963 -7.1963 -6.8388 -6.8388 -6.5306 -6.5306 -6.4501 -6.4501 -6.3577 -6.3577 -6.1421 -6.1421 1.9813 1.9813 2.2626 2.2626 2.9010 2.9010 3.2249 3.2249 3.3426 3.3426 3.9329 3.9329 4.0025 4.0025 5.0568 5.0568 7.4880 7.4880 8.6544 8.6544 8.8040 8.8040 8.8773 8.8773 k = 0.0000 0.0000 0.2455 ( 6504 PWs) bands (ev): -21.8693 -21.8693 -21.8472 -21.8472 -8.5097 -8.5097 -8.4606 -8.4606 -7.1990 -7.1990 -6.8366 -6.8366 -6.5329 -6.5329 -6.4497 -6.4497 -6.3580 -6.3580 -6.1361 -6.1361 1.9935 1.9935 2.2271 2.2271 2.8997 2.8997 3.2166 3.2166 3.3400 3.3400 3.9355 3.9355 4.0034 4.0034 5.0913 5.0913 7.4728 7.4728 8.6295 8.6295 8.8169 8.8169 8.8892 8.8892 k = 0.0000 0.0000 0.2608 ( 6504 PWs) bands (ev): -21.8693 -21.8693 -21.8472 -21.8472 -8.5080 -8.5080 -8.4629 -8.4629 -7.2010 -7.2010 -6.8348 -6.8348 -6.5347 -6.5347 -6.4494 -6.4494 -6.3584 -6.3584 -6.1313 -6.1313 2.0071 2.0071 2.1948 2.1948 2.8985 2.8985 3.2107 3.2107 3.3379 3.3379 3.9375 3.9375 4.0041 4.0041 5.1185 5.1185 7.4608 7.4608 8.6097 8.6097 8.8274 8.8274 8.8989 8.8989 k = 0.0000 0.0000 0.2762 ( 6504 PWs) bands (ev): -21.8692 -21.8692 -21.8472 -21.8472 -8.5067 -8.5067 -8.4648 -8.4648 -7.2025 -7.2025 -6.8336 -6.8336 -6.5359 -6.5359 -6.4492 -6.4492 -6.3586 -6.3586 -6.1279 -6.1279 2.0212 2.0212 2.1671 2.1671 2.8974 2.8974 3.2067 3.2067 3.3364 3.3364 3.9390 3.9390 4.0047 4.0047 5.1382 5.1382 7.4522 7.4522 8.5952 8.5952 8.8353 8.8353 8.9062 8.9062 k = 0.0000 0.0000 0.2915 ( 6504 PWs) bands (ev): -21.8692 -21.8692 -21.8473 -21.8473 -8.5058 -8.5058 -8.4660 -8.4660 -7.2034 -7.2034 -6.8329 -6.8329 -6.5366 -6.5366 -6.4490 -6.4490 -6.3587 -6.3587 -6.1258 -6.1258 2.0332 2.0332 2.1467 2.1467 2.8968 2.8968 3.2044 3.2044 3.3355 3.3355 3.9398 3.9398 4.0050 4.0050 5.1501 5.1501 7.4470 7.4470 8.5865 8.5865 8.8401 8.8401 8.9106 8.9106 k = 0.0000 0.0000 0.3069 ( 6504 PWs) bands (ev): -21.8692 -21.8692 -21.8473 -21.8473 -8.5055 -8.5055 -8.4664 -8.4664 -7.2037 -7.2037 -6.8326 -6.8326 -6.5369 -6.5369 -6.4490 -6.4490 -6.3588 -6.3588 -6.1251 -6.1251 2.0384 2.0384 2.1387 2.1387 2.8965 2.8965 3.2036 3.2036 3.3352 3.3352 3.9401 3.9401 4.0051 4.0051 5.1541 5.1541 7.4452 7.4452 8.5835 8.5835 8.8418 8.8418 8.9122 8.9122 k = 0.0000 0.0000 0.3069 ( 6504 PWs) bands (ev): -21.8692 -21.8692 -21.8473 -21.8473 -8.5055 -8.5055 -8.4664 -8.4664 -7.2037 -7.2037 -6.8326 -6.8326 -6.5369 -6.5369 -6.4490 -6.4490 -6.3588 -6.3588 -6.1251 -6.1251 2.0384 2.0384 2.1387 2.1387 2.8965 2.8965 3.2036 3.2036 3.3352 3.3352 3.9401 3.9401 4.0051 4.0051 5.1541 5.1541 7.4452 7.4452 8.5835 8.5835 8.8418 8.8418 8.9122 8.9122 k = 0.0000 0.0152 0.3069 ( 6510 PWs) bands (ev): -21.8692 -21.8692 -21.8473 -21.8473 -8.5058 -8.5058 -8.4665 -8.4665 -7.2042 -7.2042 -6.8335 -6.8335 -6.5370 -6.5370 -6.4487 -6.4487 -6.3574 -6.3574 -6.1247 -6.1247 2.0365 2.0365 2.1394 2.1394 2.8970 2.8970 3.2004 3.2004 3.3363 3.3363 3.9314 3.9314 4.0124 4.0124 5.1529 5.1529 7.4489 7.4489 8.5840 8.5840 8.8412 8.8412 8.9112 8.9112 k = 0.0000 0.0303 0.3069 ( 6506 PWs) bands (ev): -21.8691 -21.8691 -21.8473 -21.8473 -8.5067 -8.5067 -8.4666 -8.4666 -7.2057 -7.2057 -6.8360 -6.8360 -6.5372 -6.5372 -6.4480 -6.4480 -6.3535 -6.3535 -6.1234 -6.1234 2.0306 2.0306 2.1414 2.1414 2.8984 2.8984 3.1913 3.1913 3.3395 3.3395 3.9113 3.9113 4.0282 4.0282 5.1494 5.1494 7.4602 7.4602 8.5850 8.5850 8.8390 8.8390 8.9100 8.9100 k = 0.0000 0.0455 0.3069 ( 6502 PWs) bands (ev): -21.8690 -21.8690 -21.8472 -21.8472 -8.5083 -8.5083 -8.4668 -8.4668 -7.2082 -7.2082 -6.8403 -6.8403 -6.5375 -6.5375 -6.4467 -6.4467 -6.3472 -6.3472 -6.1214 -6.1214 2.0212 2.0212 2.1446 2.1446 2.9006 2.9006 3.1769 3.1769 3.3440 3.3440 3.8862 3.8862 4.0464 4.0464 5.1435 5.1435 7.4787 7.4787 8.5846 8.5846 8.8340 8.8340 8.9137 8.9137 k = 0.0000 0.0606 0.3069 ( 6506 PWs) bands (ev): -21.8688 -21.8688 -21.8472 -21.8472 -8.5103 -8.5103 -8.4671 -8.4671 -7.2115 -7.2115 -6.8462 -6.8462 -6.5374 -6.5374 -6.4449 -6.4449 -6.3390 -6.3390 -6.1185 -6.1185 2.0086 2.0086 2.1487 2.1487 2.9036 2.9036 3.1582 3.1582 3.3492 3.3492 3.8581 3.8581 4.0650 4.0650 5.1354 5.1354 7.5046 7.5046 8.5813 8.5813 8.8246 8.8246 8.9282 8.9282 k = 0.0000 0.0758 0.3069 ( 6508 PWs) bands (ev): -21.8686 -21.8686 -21.8472 -21.8472 -8.5128 -8.5128 -8.4677 -8.4677 -7.2156 -7.2156 -6.8538 -6.8538 -6.5369 -6.5369 -6.4426 -6.4426 -6.3293 -6.3293 -6.1147 -6.1147 1.9931 1.9931 2.1534 2.1534 2.9070 2.9070 3.1359 3.1359 3.3544 3.3544 3.8280 3.8280 4.0836 4.0836 5.1250 5.1250 7.5375 7.5375 8.5739 8.5739 8.8112 8.8112 8.9566 8.9566 k = 0.0000 0.0909 0.3069 ( 6512 PWs) bands (ev): -21.8683 -21.8683 -21.8472 -21.8472 -8.5157 -8.5157 -8.4684 -8.4684 -7.2203 -7.2203 -6.8629 -6.8629 -6.5357 -6.5357 -6.4398 -6.4398 -6.3183 -6.3183 -6.1102 -6.1102 1.9752 1.9752 2.1587 2.1587 2.9107 2.9107 3.1105 3.1105 3.3593 3.3593 3.7962 3.7962 4.1019 4.1019 5.1125 5.1125 7.5772 7.5772 8.5628 8.5628 8.7960 8.7960 8.9989 8.9989 k = 0.0000 0.1061 0.3069 ( 6504 PWs) bands (ev): -21.8679 -21.8679 -21.8472 -21.8472 -8.5189 -8.5189 -8.4695 -8.4695 -7.2254 -7.2254 -6.8733 -6.8733 -6.5337 -6.5337 -6.4365 -6.4365 -6.3065 -6.3065 -6.1050 -6.1050 1.9553 1.9553 2.1643 2.1643 2.9144 2.9144 3.0828 3.0828 3.3638 3.3638 3.7633 3.7633 4.1200 4.1200 5.0978 5.0978 7.6235 7.6235 8.5494 8.5494 8.7807 8.7807 9.0535 9.0535 k = 0.0000 0.1212 0.3069 ( 6508 PWs) bands (ev): -21.8676 -21.8676 -21.8472 -21.8472 -8.5224 -8.5224 -8.4709 -8.4709 -7.2310 -7.2310 -6.8850 -6.8850 -6.5310 -6.5310 -6.4329 -6.4329 -6.2941 -6.2941 -6.0990 -6.0990 1.9337 1.9337 2.1700 2.1700 2.9175 2.9175 3.0534 3.0534 3.3677 3.3677 3.7297 3.7297 4.1379 4.1379 5.0812 5.0812 7.6762 7.6762 8.5352 8.5352 8.7668 8.7668 9.1188 9.1188 k = 0.0000 0.1364 0.3069 ( 6510 PWs) bands (ev): -21.8671 -21.8671 -21.8472 -21.8472 -8.5262 -8.5262 -8.4727 -8.4727 -7.2367 -7.2367 -6.8978 -6.8978 -6.5275 -6.5275 -6.4288 -6.4288 -6.2814 -6.2814 -6.0924 -6.0924 1.9107 1.9107 2.1756 2.1756 2.9194 2.9194 3.0233 3.0233 3.3709 3.3709 3.6958 3.6958 4.1556 4.1556 5.0627 5.0627 7.7348 7.7348 8.5217 8.5217 8.7550 8.7550 9.1928 9.1928 k = 0.0000 0.1515 0.3069 ( 6510 PWs) bands (ev): -21.8667 -21.8667 -21.8472 -21.8472 -8.5300 -8.5300 -8.4748 -8.4748 -7.2425 -7.2425 -6.9115 -6.9115 -6.5234 -6.5234 -6.4245 -6.4245 -6.2684 -6.2684 -6.0852 -6.0852 1.8869 1.8869 2.1808 2.1808 2.9181 2.9181 2.9950 2.9950 3.3730 3.3730 3.6622 3.6622 4.1731 4.1731 5.0424 5.0424 7.7990 7.7990 8.5102 8.5102 8.7461 8.7461 9.2724 9.2724 k = 0.0000 0.1667 0.3069 ( 6512 PWs) bands (ev): -21.8662 -21.8662 -21.8471 -21.8471 -8.5340 -8.5340 -8.4773 -8.4773 -7.2482 -7.2482 -6.9259 -6.9259 -6.5187 -6.5187 -6.4200 -6.4200 -6.2553 -6.2553 -6.0775 -6.0775 1.8624 1.8624 2.1852 2.1852 2.9092 2.9092 2.9734 2.9734 3.3738 3.3738 3.6297 3.6297 4.1903 4.1903 5.0204 5.0204 7.8685 7.8685 8.5017 8.5017 8.7402 8.7402 9.3190 9.3190 k = 0.0000 0.1818 0.3069 ( 6498 PWs) bands (ev): -21.8656 -21.8656 -21.8472 -21.8472 -8.5380 -8.5380 -8.4802 -8.4802 -7.2537 -7.2537 -6.9409 -6.9409 -6.5136 -6.5136 -6.4153 -6.4153 -6.2421 -6.2421 -6.0695 -6.0695 1.8377 1.8377 2.1884 2.1884 2.8886 2.8886 2.9629 2.9629 3.3727 3.3727 3.5991 3.5991 4.2073 4.2073 4.9970 4.9970 7.9429 7.9429 8.4969 8.4969 8.7378 8.7378 9.3365 9.3365 k = 0.0000 0.1970 0.3069 ( 6508 PWs) bands (ev): -21.8651 -21.8651 -21.8472 -21.8472 -8.5421 -8.5421 -8.4834 -8.4834 -7.2589 -7.2589 -6.9563 -6.9563 -6.5080 -6.5080 -6.4107 -6.4107 -6.2290 -6.2290 -6.0612 -6.0612 1.8131 1.8131 2.1898 2.1898 2.8604 2.8604 2.9603 2.9603 3.3691 3.3691 3.5712 3.5712 4.2239 4.2239 4.9721 4.9721 8.0217 8.0217 8.4964 8.4964 8.7388 8.7388 9.3551 9.3551 k = 0.0000 0.2121 0.3069 ( 6512 PWs) bands (ev): -21.8645 -21.8645 -21.8472 -21.8472 -8.5461 -8.5461 -8.4870 -8.4870 -7.2637 -7.2637 -6.9719 -6.9719 -6.5022 -6.5022 -6.4061 -6.4061 -6.2158 -6.2158 -6.0528 -6.0528 1.7890 1.7890 2.1890 2.1890 2.8302 2.8302 2.9610 2.9610 3.3621 3.3621 3.5471 3.5471 4.2400 4.2400 4.9461 4.9461 8.1046 8.1046 8.5005 8.5005 8.7435 8.7435 9.3758 9.3758 k = 0.0000 0.2273 0.3069 ( 6518 PWs) bands (ev): -21.8638 -21.8638 -21.8472 -21.8472 -8.5501 -8.5501 -8.4909 -8.4909 -7.2680 -7.2680 -6.9877 -6.9877 -6.4962 -6.4962 -6.4016 -6.4016 -6.2027 -6.2027 -6.0444 -6.0444 1.7656 1.7656 2.1851 2.1851 2.8008 2.8008 2.9628 2.9628 3.3512 3.3512 3.5278 3.5278 4.2557 4.2557 4.9190 4.9190 8.1911 8.1911 8.5095 8.5095 8.7518 8.7518 9.3701 9.3701 k = 0.0000 0.2424 0.3069 ( 6510 PWs) bands (ev): -21.8632 -21.8632 -21.8473 -21.8473 -8.5539 -8.5539 -8.4952 -8.4952 -7.2718 -7.2718 -7.0035 -7.0035 -6.4901 -6.4901 -6.3974 -6.3974 -6.1896 -6.1896 -6.0361 -6.0361 1.7433 1.7433 2.1777 2.1777 2.7738 2.7738 2.9650 2.9650 3.3364 3.3364 3.5132 3.5132 4.2709 4.2709 4.8911 4.8911 8.2806 8.2806 8.5238 8.5238 8.7637 8.7637 9.3281 9.3281 k = 0.0000 0.2576 0.3069 ( 6520 PWs) bands (ev): -21.8625 -21.8625 -21.8473 -21.8473 -8.5576 -8.5576 -8.4997 -8.4997 -7.2749 -7.2749 -7.0193 -7.0193 -6.4838 -6.4838 -6.3936 -6.3936 -6.1765 -6.1765 -6.0281 -6.0281 1.7223 1.7223 2.1662 2.1662 2.7503 2.7503 2.9671 2.9671 3.3184 3.3184 3.5029 3.5029 4.2855 4.2855 4.8626 4.8626 8.3721 8.3721 8.5436 8.5436 8.7793 8.7793 9.2895 9.2895 k = 0.0000 0.2727 0.3069 ( 6538 PWs) bands (ev): -21.8618 -21.8618 -21.8474 -21.8474 -8.5611 -8.5611 -8.5044 -8.5044 -7.2773 -7.2773 -7.0350 -7.0350 -6.4775 -6.4775 -6.3900 -6.3900 -6.1635 -6.1635 -6.0206 -6.0206 1.7029 1.7029 2.1503 2.1503 2.7311 2.7311 2.9689 2.9689 3.2988 3.2988 3.4956 3.4956 4.2995 4.2995 4.8336 4.8336 8.4637 8.4637 8.5701 8.5701 8.7984 8.7984 9.2550 9.2550 k = 0.0000 0.2879 0.3069 ( 6538 PWs) bands (ev): -21.8611 -21.8611 -21.8475 -21.8475 -8.5643 -8.5643 -8.5094 -8.5094 -7.2790 -7.2790 -7.0504 -7.0504 -6.4711 -6.4711 -6.3870 -6.3870 -6.1506 -6.1506 -6.0135 -6.0135 1.6853 1.6853 2.1299 2.1299 2.7165 2.7165 2.9700 2.9700 3.2790 3.2790 3.4903 3.4903 4.3129 4.3129 4.8045 4.8045 8.5476 8.5476 8.6100 8.6100 8.8210 8.8210 9.2252 9.2252 k = 0.0000 0.3030 0.3069 ( 6544 PWs) bands (ev): -21.8604 -21.8604 -21.8477 -21.8477 -8.5674 -8.5674 -8.5145 -8.5145 -7.2800 -7.2800 -7.0656 -7.0656 -6.4648 -6.4648 -6.3843 -6.3843 -6.1377 -6.1377 -6.0071 -6.0071 1.6697 1.6697 2.1054 2.1054 2.7064 2.7064 2.9699 2.9699 3.2604 3.2604 3.4858 3.4858 4.3258 4.3258 4.7753 4.7753 8.6046 8.6046 8.6811 8.6811 8.8471 8.8471 9.2008 9.2008 k = 0.0000 0.3182 0.3069 ( 6544 PWs) bands (ev): -21.8597 -21.8597 -21.8478 -21.8478 -8.5701 -8.5701 -8.5196 -8.5196 -7.2802 -7.2802 -7.0805 -7.0805 -6.4585 -6.4585 -6.3822 -6.3822 -6.1250 -6.1250 -6.0013 -6.0013 1.6563 1.6563 2.0774 2.0774 2.7005 2.7005 2.9681 2.9681 3.2445 3.2445 3.4815 3.4815 4.3380 4.3380 4.7464 4.7464 8.6454 8.6454 8.7697 8.7697 8.8766 8.8766 9.1836 9.1836 k = 0.0000 0.3333 0.3069 ( 6550 PWs) bands (ev): -21.8590 -21.8590 -21.8480 -21.8480 -8.5725 -8.5725 -8.5249 -8.5249 -7.2796 -7.2796 -7.0951 -7.0951 -6.4523 -6.4523 -6.3806 -6.3806 -6.1125 -6.1125 -5.9964 -5.9964 1.6453 1.6453 2.0465 2.0465 2.6983 2.6983 2.9642 2.9642 3.2322 3.2322 3.4767 3.4767 4.3498 4.3498 4.7180 4.7180 8.6844 8.6844 8.8565 8.8565 8.9097 8.9097 9.1771 9.1771 k = 0.0000 0.3485 0.3069 ( 6526 PWs) bands (ev): -21.8583 -21.8583 -21.8482 -21.8482 -8.5745 -8.5745 -8.5301 -8.5301 -7.2783 -7.2783 -7.1092 -7.1092 -6.4462 -6.4462 -6.3794 -6.3794 -6.1003 -6.1003 -5.9923 -5.9923 1.6368 1.6368 2.0136 2.0136 2.6994 2.6994 2.9575 2.9575 3.2244 3.2244 3.4710 3.4710 4.3612 4.3612 4.6903 4.6903 8.7238 8.7238 8.9287 8.9287 8.9478 8.9478 9.1889 9.1889 k = 0.0000 0.3636 0.3069 ( 6532 PWs) bands (ev): -21.8576 -21.8576 -21.8484 -21.8484 -8.5762 -8.5762 -8.5353 -8.5353 -7.2762 -7.2762 -7.1230 -7.1230 -6.4402 -6.4402 -6.3788 -6.3788 -6.0883 -6.0883 -5.9891 -5.9891 1.6309 1.6309 1.9794 1.9794 2.7031 2.7031 2.9481 2.9481 3.2215 3.2215 3.4642 3.4642 4.3722 4.3722 4.6634 4.6634 8.7634 8.7634 8.9772 8.9772 8.9876 8.9876 9.2302 9.2302 k = 0.0000 0.3788 0.3069 ( 6528 PWs) bands (ev): -21.8569 -21.8569 -21.8487 -21.8487 -8.5774 -8.5774 -8.5403 -8.5403 -7.2733 -7.2733 -7.1363 -7.1363 -6.4343 -6.4343 -6.3788 -6.3788 -6.0767 -6.0767 -5.9868 -5.9868 1.6279 1.6279 1.9447 1.9447 2.7090 2.7090 2.9360 2.9360 3.2234 3.2234 3.4559 3.4559 4.3830 4.3830 4.6376 4.6376 8.8023 8.8023 9.0071 9.0071 9.0223 9.0223 9.3014 9.3014 k = 0.0000 0.3939 0.3069 ( 6526 PWs) bands (ev): -21.8562 -21.8562 -21.8490 -21.8490 -8.5783 -8.5783 -8.5452 -8.5452 -7.2697 -7.2697 -7.1492 -7.1492 -6.4286 -6.4286 -6.3792 -6.3792 -6.0655 -6.0655 -5.9856 -5.9856 1.6276 1.6276 1.9100 1.9100 2.7167 2.7167 2.9218 2.9218 3.2296 3.2296 3.4462 3.4462 4.3937 4.3937 4.6129 4.6129 8.8395 8.8395 9.0153 9.0153 9.0662 9.0662 9.3901 9.3901 k = 0.0000 0.4091 0.3069 ( 6510 PWs) bands (ev): -21.8555 -21.8555 -21.8493 -21.8493 -8.5787 -8.5787 -8.5499 -8.5499 -7.2653 -7.2653 -7.1615 -7.1615 -6.4231 -6.4231 -6.3801 -6.3801 -6.0548 -6.0548 -5.9853 -5.9853 1.6302 1.6302 1.8761 1.8761 2.7259 2.7259 2.9059 2.9059 3.2395 3.2395 3.4349 3.4349 4.4044 4.4044 4.5896 4.5896 8.8741 8.8741 9.0170 9.0170 9.1129 9.1129 9.4864 9.4864 k = 0.0000 0.4242 0.3069 ( 6518 PWs) bands (ev): -21.8549 -21.8549 -21.8497 -21.8497 -8.5787 -8.5787 -8.5544 -8.5544 -7.2602 -7.2602 -7.1734 -7.1734 -6.4177 -6.4177 -6.3815 -6.3815 -6.0447 -6.0447 -5.9860 -5.9860 1.6358 1.6358 1.8432 1.8432 2.7364 2.7364 2.8891 2.8891 3.2523 3.2523 3.4220 3.4220 4.4153 4.4153 4.5676 4.5676 8.9051 8.9051 9.0163 9.0163 9.1621 9.1621 9.5845 9.5845 k = 0.0000 0.4394 0.3069 ( 6518 PWs) bands (ev): -21.8542 -21.8542 -21.8501 -21.8501 -8.5782 -8.5782 -8.5586 -8.5586 -7.2544 -7.2544 -7.1847 -7.1847 -6.4127 -6.4127 -6.3834 -6.3834 -6.0352 -6.0352 -5.9877 -5.9877 1.6443 1.6443 1.8119 1.8119 2.7481 2.7481 2.8718 2.8718 3.2674 3.2674 3.4076 3.4076 4.4266 4.4266 4.5470 4.5470 8.9320 8.9320 9.0146 9.0146 9.2136 9.2136 9.6672 9.6672 k = 0.0000 0.4545 0.3069 ( 6524 PWs) bands (ev): -21.8536 -21.8536 -21.8505 -21.8505 -8.5772 -8.5772 -8.5624 -8.5624 -7.2479 -7.2479 -7.1955 -7.1955 -6.4078 -6.4078 -6.3857 -6.3857 -6.0263 -6.0263 -5.9905 -5.9905 1.6558 1.6558 1.7824 1.7824 2.7608 2.7608 2.8544 2.8544 3.2842 3.2842 3.3919 3.3919 4.4383 4.4383 4.5278 4.5278 8.9544 8.9544 9.0121 9.0121 9.2674 9.2674 9.6237 9.6237 k = 0.0000 0.4697 0.3069 ( 6528 PWs) bands (ev): -21.8530 -21.8530 -21.8509 -21.8509 -8.5759 -8.5759 -8.5659 -8.5659 -7.2407 -7.2407 -7.2058 -7.2058 -6.4033 -6.4033 -6.3885 -6.3885 -6.0182 -6.0182 -5.9942 -5.9942 1.6701 1.6701 1.7550 1.7550 2.7744 2.7744 2.8372 2.8372 3.3020 3.3020 3.3751 3.3751 4.4508 4.4508 4.5100 4.5100 8.9723 8.9723 9.0086 9.0086 9.3232 9.3232 9.5626 9.5626 k = 0.0000 0.4848 0.3069 ( 6528 PWs) bands (ev): -21.8525 -21.8525 -21.8514 -21.8514 -8.5740 -8.5740 -8.5690 -8.5690 -7.2329 -7.2329 -7.2154 -7.2154 -6.3991 -6.3991 -6.3916 -6.3916 -6.0109 -6.0109 -5.9988 -5.9988 1.6873 1.6873 1.7299 1.7299 2.7890 2.7890 2.8205 2.8205 3.3205 3.3205 3.3574 3.3574 4.4640 4.4640 4.4935 4.4935 8.9861 8.9861 9.0036 9.0036 9.3810 9.3810 9.5011 9.5011 k = 0.0000 0.5000 0.3069 ( 6528 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5717 -8.5717 -8.5717 -8.5717 -7.2245 -7.2245 -7.2245 -7.2245 -6.3952 -6.3952 -6.3952 -6.3952 -6.0044 -6.0044 -6.0044 -6.0044 1.7073 1.7073 1.7073 1.7073 2.8044 2.8044 2.8044 2.8044 3.3390 3.3390 3.3390 3.3390 4.4782 4.4782 4.4782 4.4782 8.9963 8.9963 8.9963 8.9963 9.4403 9.4403 9.4403 9.4403 k = 0.0000 0.5000 0.3069 ( 6528 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5717 -8.5717 -8.5717 -8.5717 -7.2245 -7.2245 -7.2245 -7.2245 -6.3952 -6.3952 -6.3952 -6.3952 -6.0044 -6.0044 -6.0044 -6.0044 1.7073 1.7073 1.7073 1.7073 2.8044 2.8044 2.8044 2.8044 3.3390 3.3390 3.3390 3.3390 4.4782 4.4782 4.4782 4.4782 8.9963 8.9963 8.9963 8.9963 9.4403 9.4403 9.4403 9.4403 k = 0.0152 0.5000 0.3069 ( 6528 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5717 -8.5717 -8.5715 -8.5715 -7.2249 -7.2249 -7.2234 -7.2234 -6.3968 -6.3968 -6.3940 -6.3940 -6.0059 -6.0059 -6.0045 -6.0045 1.7043 1.7043 1.7124 1.7124 2.8023 2.8023 2.8063 2.8063 3.3355 3.3355 3.3417 3.3417 4.4759 4.4759 4.4798 4.4798 8.9935 8.9935 8.9975 8.9975 9.4410 9.4410 9.4451 9.4451 k = 0.0303 0.5000 0.3069 ( 6532 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5715 -8.5715 -8.5711 -8.5711 -7.2246 -7.2246 -7.2216 -7.2216 -6.3988 -6.3988 -6.3934 -6.3934 -6.0089 -6.0089 -6.0060 -6.0060 1.7033 1.7033 1.7196 1.7196 2.7999 2.7999 2.8081 2.8081 3.3312 3.3312 3.3433 3.3433 4.4728 4.4728 4.4806 4.4806 8.9892 8.9892 8.9972 8.9972 9.4471 9.4471 9.4550 9.4550 k = 0.0455 0.5000 0.3069 ( 6532 PWs) bands (ev): -21.8518 -21.8518 -21.8518 -21.8518 -8.5711 -8.5711 -8.5704 -8.5704 -7.2236 -7.2236 -7.2192 -7.2192 -6.4014 -6.4014 -6.3932 -6.3932 -6.0134 -6.0134 -6.0090 -6.0090 1.7045 1.7045 1.7290 1.7290 2.7970 2.7970 2.8101 2.8101 3.3264 3.3264 3.3437 3.3437 4.4691 4.4691 4.4806 4.4806 8.9840 8.9840 8.9958 8.9958 9.4581 9.4581 9.4695 9.4695 k = 0.0606 0.5000 0.3069 ( 6540 PWs) bands (ev): -21.8517 -21.8517 -21.8517 -21.8517 -8.5704 -8.5704 -8.5696 -8.5696 -7.2219 -7.2219 -7.2160 -7.2160 -6.4044 -6.4044 -6.3934 -6.3934 -6.0194 -6.0194 -6.0135 -6.0135 1.7075 1.7075 1.7405 1.7405 2.7935 2.7935 2.8125 2.8125 3.3212 3.3212 3.3428 3.3428 4.4645 4.4645 4.4798 4.4798 8.9783 8.9783 8.9938 8.9938 9.4734 9.4734 9.4879 9.4879 k = 0.0758 0.5000 0.3069 ( 6540 PWs) bands (ev): -21.8516 -21.8516 -21.8516 -21.8516 -8.5696 -8.5696 -8.5686 -8.5686 -7.2195 -7.2195 -7.2122 -7.2122 -6.4078 -6.4078 -6.3941 -6.3941 -6.0269 -6.0269 -6.0194 -6.0194 1.7124 1.7124 1.7540 1.7540 2.7893 2.7893 2.8154 2.8154 3.3157 3.3157 3.3406 3.3406 4.4592 4.4592 4.4782 4.4782 8.9728 8.9728 8.9919 8.9919 9.4924 9.4924 9.5093 9.5093 k = 0.0909 0.5000 0.3069 ( 6532 PWs) bands (ev): -21.8515 -21.8515 -21.8515 -21.8515 -8.5685 -8.5685 -8.5673 -8.5673 -7.2164 -7.2164 -7.2076 -7.2076 -6.4117 -6.4117 -6.3951 -6.3951 -6.0358 -6.0358 -6.0267 -6.0267 1.7189 1.7189 1.7694 1.7694 2.7844 2.7844 2.8190 2.8190 3.3102 3.3102 3.3368 3.3368 4.4532 4.4532 4.4756 4.4756 8.9683 8.9683 8.9907 8.9907 9.5142 9.5142 9.5330 9.5330 k = 0.1061 0.5000 0.3069 ( 6532 PWs) bands (ev): -21.8513 -21.8513 -21.8513 -21.8513 -8.5673 -8.5673 -8.5659 -8.5659 -7.2126 -7.2126 -7.2024 -7.2024 -6.4160 -6.4160 -6.3966 -6.3966 -6.0461 -6.0461 -6.0354 -6.0354 1.7271 1.7271 1.7867 1.7867 2.7788 2.7788 2.8236 2.8236 3.3048 3.3048 3.3316 3.3316 4.4462 4.4462 4.4719 4.4719 8.9654 8.9654 8.9907 8.9907 9.5382 9.5382 9.5582 9.5582 k = 0.1212 0.5000 0.3069 ( 6528 PWs) bands (ev): -21.8511 -21.8511 -21.8511 -21.8511 -8.5659 -8.5659 -8.5644 -8.5644 -7.2080 -7.2080 -7.1964 -7.1964 -6.4207 -6.4207 -6.3984 -6.3984 -6.0577 -6.0577 -6.0453 -6.0453 1.7366 1.7366 1.8056 1.8056 2.7725 2.7725 2.8292 2.8292 3.2996 3.2996 3.3248 3.3248 4.4385 4.4385 4.4673 4.4673 8.9645 8.9645 8.9924 8.9924 9.5638 9.5638 9.5843 9.5843 k = 0.1364 0.5000 0.3069 ( 6524 PWs) bands (ev): -21.8509 -21.8509 -21.8509 -21.8509 -8.5644 -8.5644 -8.5627 -8.5627 -7.2028 -7.2028 -7.1898 -7.1898 -6.4258 -6.4258 -6.4005 -6.4005 -6.0706 -6.0706 -6.0565 -6.0565 1.7474 1.7474 1.8261 1.8261 2.7655 2.7655 2.8361 2.8361 3.2947 3.2947 3.3166 3.3166 4.4300 4.4300 4.4615 4.4615 8.9661 8.9661 8.9960 8.9960 9.5906 9.5906 9.6111 9.6111 k = 0.1515 0.5000 0.3069 ( 6524 PWs) bands (ev): -21.8507 -21.8507 -21.8507 -21.8507 -8.5628 -8.5628 -8.5610 -8.5610 -7.1967 -7.1967 -7.1824 -7.1824 -6.4313 -6.4313 -6.4029 -6.4029 -6.0848 -6.0848 -6.0688 -6.0688 1.7593 1.7593 1.8479 1.8479 2.7579 2.7579 2.8443 2.8443 3.2902 3.2902 3.3068 3.3068 4.4206 4.4206 4.4546 4.4546 8.9705 8.9705 9.0020 9.0020 9.6182 9.6182 9.6381 9.6381 k = 0.1667 0.5000 0.3069 ( 6516 PWs) bands (ev): -21.8505 -21.8505 -21.8505 -21.8505 -8.5610 -8.5610 -8.5591 -8.5591 -7.1899 -7.1899 -7.1743 -7.1743 -6.4371 -6.4371 -6.4057 -6.4057 -6.1001 -6.1001 -6.0822 -6.0822 1.7721 1.7721 1.8708 1.8708 2.7499 2.7499 2.8540 2.8540 3.2862 3.2862 3.2957 3.2957 4.4104 4.4104 4.4465 4.4465 8.9781 8.9781 9.0104 9.0104 9.6463 9.6463 9.6653 9.6653 k = 0.1818 0.5000 0.3069 ( 6520 PWs) bands (ev): -21.8502 -21.8502 -21.8502 -21.8502 -8.5592 -8.5592 -8.5572 -8.5572 -7.1824 -7.1824 -7.1655 -7.1655 -6.4433 -6.4433 -6.4086 -6.4086 -6.1165 -6.1165 -6.0965 -6.0965 1.7857 1.7857 1.8946 1.8946 2.7415 2.7415 2.8653 2.8653 3.2828 3.2828 3.2831 3.2831 4.3994 4.3994 4.4372 4.4372 8.9889 8.9889 9.0217 9.0217 9.6748 9.6748 9.6926 9.6926 k = 0.1970 0.5000 0.3069 ( 6512 PWs) bands (ev): -21.8500 -21.8500 -21.8500 -21.8500 -8.5573 -8.5573 -8.5552 -8.5552 -7.1741 -7.1741 -7.1559 -7.1559 -6.4498 -6.4498 -6.4119 -6.4119 -6.1338 -6.1338 -6.1117 -6.1117 1.7999 1.7999 1.9190 1.9190 2.7329 2.7329 2.8780 2.8780 3.2693 3.2693 3.2799 3.2799 4.3877 4.3877 4.4268 4.4268 9.0032 9.0032 9.0357 9.0357 9.7034 9.7034 9.7200 9.7200 k = 0.2121 0.5000 0.3069 ( 6524 PWs) bands (ev): -21.8497 -21.8497 -21.8497 -21.8497 -8.5554 -8.5554 -8.5532 -8.5532 -7.1651 -7.1651 -7.1457 -7.1457 -6.4566 -6.4566 -6.4153 -6.4153 -6.1520 -6.1520 -6.1277 -6.1277 1.8147 1.8147 1.9438 1.9438 2.7244 2.7244 2.8923 2.8923 3.2543 3.2543 3.2777 3.2777 4.3754 4.3754 4.4153 4.4153 9.0211 9.0211 9.0528 9.0528 9.7321 9.7321 9.7474 9.7474 k = 0.2273 0.5000 0.3069 ( 6520 PWs) bands (ev): -21.8494 -21.8494 -21.8494 -21.8494 -8.5534 -8.5534 -8.5511 -8.5511 -7.1553 -7.1553 -7.1347 -7.1347 -6.4638 -6.4638 -6.4190 -6.4190 -6.1710 -6.1710 -6.1443 -6.1443 1.8298 1.8298 1.9686 1.9686 2.7160 2.7160 2.9080 2.9080 3.2383 3.2383 3.2761 3.2761 4.3625 4.3625 4.4027 4.4027 9.0426 9.0426 9.0729 9.0729 9.7608 9.7608 9.7748 9.7748 k = 0.2424 0.5000 0.3069 ( 6504 PWs) bands (ev): -21.8492 -21.8492 -21.8492 -21.8492 -8.5514 -8.5514 -8.5491 -8.5491 -7.1448 -7.1448 -7.1231 -7.1231 -6.4712 -6.4712 -6.4229 -6.4229 -6.1906 -6.1906 -6.1614 -6.1614 1.8453 1.8453 1.9931 1.9931 2.7080 2.7080 2.9250 2.9250 3.2213 3.2213 3.2752 3.2752 4.3491 4.3491 4.3892 4.3892 9.0678 9.0678 9.0961 9.0961 9.7894 9.7894 9.8022 9.8022 k = 0.2576 0.5000 0.3069 ( 6512 PWs) bands (ev): -21.8489 -21.8489 -21.8489 -21.8489 -8.5495 -8.5495 -8.5472 -8.5472 -7.1336 -7.1336 -7.1109 -7.1109 -6.4790 -6.4790 -6.4270 -6.4270 -6.2106 -6.2106 -6.1788 -6.1788 1.8609 1.8609 2.0169 2.0169 2.7007 2.7007 2.9431 2.9431 3.2035 3.2035 3.2748 3.2748 4.3354 4.3354 4.3750 4.3750 9.0965 9.0965 9.1225 9.1225 9.8177 9.8177 9.8294 9.8294 k = 0.2727 0.5000 0.3069 ( 6520 PWs) bands (ev): -21.8486 -21.8486 -21.8486 -21.8486 -8.5475 -8.5475 -8.5453 -8.5453 -7.1217 -7.1217 -7.0980 -7.0980 -6.4871 -6.4871 -6.4314 -6.4314 -6.2309 -6.2309 -6.1964 -6.1964 1.8767 1.8767 2.0398 2.0398 2.6943 2.6943 2.9620 2.9620 3.1852 3.1852 3.2749 3.2749 4.3214 4.3214 4.3601 4.3601 9.1289 9.1289 9.1519 9.1519 9.8454 9.8454 9.8561 9.8561 k = 0.2879 0.5000 0.3069 ( 6520 PWs) bands (ev): -21.8483 -21.8483 -21.8483 -21.8483 -8.5457 -8.5457 -8.5434 -8.5434 -7.1091 -7.1091 -7.0846 -7.0846 -6.4955 -6.4955 -6.4363 -6.4363 -6.2511 -6.2511 -6.2140 -6.2140 1.8925 1.8925 2.0613 2.0613 2.6892 2.6892 2.9813 2.9813 3.1667 3.1667 3.2755 3.2755 4.3074 4.3074 4.3447 4.3447 9.1647 9.1647 9.1845 9.1845 9.8724 9.8724 9.8820 9.8820 k = 0.3030 0.5000 0.3069 ( 6520 PWs) bands (ev): -21.8481 -21.8481 -21.8481 -21.8481 -8.5439 -8.5439 -8.5417 -8.5417 -7.0960 -7.0960 -7.0707 -7.0707 -6.5042 -6.5042 -6.4416 -6.4416 -6.2712 -6.2712 -6.2314 -6.2314 1.9084 1.9084 2.0810 2.0810 2.6855 2.6855 3.0003 3.0003 3.1485 3.1485 3.2766 3.2766 4.2935 4.2935 4.3290 4.3290 9.2038 9.2038 9.2202 9.2202 9.8984 9.8984 9.9070 9.9070 k = 0.3182 0.5000 0.3069 ( 6524 PWs) bands (ev): -21.8478 -21.8478 -21.8478 -21.8478 -8.5421 -8.5421 -8.5400 -8.5400 -7.0823 -7.0823 -7.0564 -7.0564 -6.5132 -6.5132 -6.4476 -6.4476 -6.2905 -6.2905 -6.2485 -6.2485 1.9244 1.9244 2.0985 2.0985 2.6837 2.6837 3.0175 3.0175 3.1318 3.1318 3.2779 3.2779 4.2797 4.2797 4.3132 4.3132 9.2461 9.2461 9.2588 9.2588 9.9232 9.9232 9.9306 9.9306 k = 0.3333 0.5000 0.3069 ( 6528 PWs) bands (ev): -21.8476 -21.8476 -21.8476 -21.8476 -8.5405 -8.5405 -8.5385 -8.5385 -7.0682 -7.0682 -7.0419 -7.0419 -6.5225 -6.5225 -6.4545 -6.4545 -6.3089 -6.3089 -6.2651 -6.2651 1.9403 1.9403 2.1137 2.1137 2.6839 2.6839 3.0302 3.0302 3.1195 3.1195 3.2793 3.2793 4.2664 4.2664 4.2976 4.2976 9.2914 9.2914 9.3002 9.3002 9.9464 9.9464 9.9527 9.9527 k = 0.3485 0.5000 0.3069 ( 6516 PWs) bands (ev): -21.8473 -21.8473 -21.8473 -21.8473 -8.5390 -8.5390 -8.5371 -8.5371 -7.0537 -7.0537 -7.0272 -7.0272 -6.5320 -6.5320 -6.4627 -6.4627 -6.3258 -6.3258 -6.2809 -6.2809 1.9562 1.9562 2.1261 2.1261 2.6864 2.6864 3.0331 3.0331 3.1164 3.1164 3.2808 3.2808 4.2537 4.2537 4.2823 4.2823 9.3392 9.3392 9.3442 9.3442 9.9679 9.9679 9.9729 9.9729 k = 0.3636 0.5000 0.3069 ( 6520 PWs) bands (ev): -21.8471 -21.8471 -21.8471 -21.8471 -8.5375 -8.5375 -8.5358 -8.5358 -7.0390 -7.0390 -7.0125 -7.0125 -6.5416 -6.5416 -6.4722 -6.4722 -6.3407 -6.3407 -6.2959 -6.2959 1.9720 1.9720 2.1355 2.1355 2.6913 2.6913 3.0244 3.0244 3.1242 3.1242 3.2820 3.2820 4.2416 4.2416 4.2676 4.2676 9.3892 9.3892 9.3904 9.3904 9.9877 9.9877 9.9912 9.9912 k = 0.3788 0.5000 0.3069 ( 6524 PWs) bands (ev): -21.8469 -21.8469 -21.8469 -21.8469 -8.5362 -8.5362 -8.5346 -8.5346 -7.0243 -7.0243 -6.9982 -6.9982 -6.5511 -6.5511 -6.4833 -6.4833 -6.3532 -6.3532 -6.3098 -6.3098 1.9877 1.9877 2.1420 2.1420 2.6988 2.6988 3.0081 3.0081 3.1387 3.1387 3.2830 3.2830 4.2304 4.2304 4.2536 4.2536 9.4385 9.4385 9.4408 9.4408 10.0056 10.0056 10.0074 10.0074 k = 0.3939 0.5000 0.3069 ( 6524 PWs) bands (ev): -21.8467 -21.8467 -21.8467 -21.8467 -8.5351 -8.5351 -8.5336 -8.5336 -7.0097 -7.0097 -6.9844 -6.9844 -6.5602 -6.5602 -6.4959 -6.4959 -6.3633 -6.3633 -6.3226 -6.3226 2.0034 2.0034 2.1454 2.1454 2.7087 2.7087 2.9883 2.9883 3.1557 3.1557 3.2834 3.2834 4.2203 4.2203 4.2406 4.2406 9.4879 9.4879 9.4934 9.4934 10.0215 10.0215 10.0218 10.0218 k = 0.4091 0.5000 0.3069 ( 6520 PWs) bands (ev): -21.8466 -21.8466 -21.8466 -21.8466 -8.5340 -8.5340 -8.5327 -8.5327 -6.9955 -6.9955 -6.9716 -6.9716 -6.5688 -6.5688 -6.5096 -6.5096 -6.3709 -6.3709 -6.3342 -6.3342 2.0188 2.0188 2.1460 2.1460 2.7210 2.7210 2.9668 2.9668 3.1732 3.1732 3.2831 3.2831 4.2114 4.2114 4.2287 4.2287 9.5377 9.5377 9.5458 9.5458 10.0337 10.0337 10.0363 10.0363 k = 0.4242 0.5000 0.3069 ( 6528 PWs) bands (ev): -21.8464 -21.8464 -21.8464 -21.8464 -8.5331 -8.5331 -8.5320 -8.5320 -6.9819 -6.9819 -6.9601 -6.9601 -6.5762 -6.5762 -6.5239 -6.5239 -6.3762 -6.3762 -6.3445 -6.3445 2.0340 2.0340 2.1439 2.1439 2.7355 2.7355 2.9444 2.9444 3.1903 3.1903 3.2818 3.2818 4.2037 4.2037 4.2182 4.2182 9.5869 9.5869 9.5968 9.5968 10.0442 10.0442 10.0492 10.0492 k = 0.4394 0.5000 0.3069 ( 6528 PWs) bands (ev): -21.8463 -21.8463 -21.8463 -21.8463 -8.5323 -8.5323 -8.5315 -8.5315 -6.9694 -6.9694 -6.9504 -6.9504 -6.5821 -6.5821 -6.5382 -6.5382 -6.3795 -6.3795 -6.3536 -6.3536 2.0489 2.0489 2.1393 2.1393 2.7518 2.7518 2.9217 2.9217 3.2063 3.2063 3.2794 3.2794 4.1976 4.1976 4.2091 4.2091 9.6337 9.6337 9.6444 9.6444 10.0532 10.0532 10.0605 10.0605 k = 0.4545 0.5000 0.3069 ( 6520 PWs) bands (ev): -21.8462 -21.8462 -21.8462 -21.8462 -8.5317 -8.5317 -8.5310 -8.5310 -6.9583 -6.9583 -6.9430 -6.9430 -6.5859 -6.5859 -6.5516 -6.5516 -6.3810 -6.3810 -6.3613 -6.3613 2.0634 2.0634 2.1327 2.1327 2.7699 2.7699 2.8988 2.8988 3.2211 3.2211 3.2758 3.2758 4.1929 4.1929 4.2015 4.2015 9.6761 9.6761 9.6861 9.6861 10.0612 10.0612 10.0700 10.0700 k = 0.4697 0.5000 0.3069 ( 6524 PWs) bands (ev): -21.8462 -21.8462 -21.8462 -21.8462 -8.5312 -8.5312 -8.5308 -8.5308 -6.9490 -6.9490 -6.9382 -6.9382 -6.5872 -6.5872 -6.5636 -6.5636 -6.3811 -6.3811 -6.3678 -6.3678 2.0773 2.0773 2.1242 2.1242 2.7893 2.7893 2.8759 2.8759 3.2343 3.2343 3.2707 3.2707 4.1900 4.1900 4.1957 4.1957 9.7109 9.7109 9.7188 9.7188 10.0685 10.0685 10.0770 10.0770 k = 0.4848 0.5000 0.3069 ( 6524 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5309 -8.5309 -8.5307 -8.5307 -6.9420 -6.9420 -6.9365 -6.9365 -6.5856 -6.5856 -6.5736 -6.5736 -6.3797 -6.3797 -6.3730 -6.3730 2.0905 2.0905 2.1142 2.1142 2.8098 2.8098 2.8534 2.8534 3.2459 3.2459 3.2641 3.2641 4.1887 4.1887 4.1916 4.1916 9.7348 9.7348 9.7392 9.7392 10.0749 10.0749 10.0803 10.0803 k = 0.5000 0.5000 0.3069 ( 6520 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5307 -8.5307 -8.5307 -8.5307 -6.9378 -6.9378 -6.9378 -6.9378 -6.5810 -6.5810 -6.5810 -6.5810 -6.3770 -6.3770 -6.3770 -6.3770 2.1029 2.1029 2.1029 2.1029 2.8313 2.8313 2.8313 2.8313 3.2559 3.2559 3.2559 3.2559 4.1893 4.1893 4.1893 4.1893 9.7448 9.7448 9.7448 9.7448 10.0793 10.0793 10.0793 10.0793 k = 0.5000 0.5000 0.3069 ( 6520 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5307 -8.5307 -8.5307 -8.5307 -6.9378 -6.9378 -6.9378 -6.9378 -6.5810 -6.5810 -6.5810 -6.5810 -6.3770 -6.3770 -6.3770 -6.3770 2.1029 2.1029 2.1029 2.1029 2.8313 2.8313 2.8313 2.8313 3.2559 3.2559 3.2559 3.2559 4.1893 4.1893 4.1893 4.1893 9.7448 9.7448 9.7448 9.7448 10.0793 10.0793 10.0793 10.0793 k = 0.4894 0.4894 0.3069 ( 6524 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5309 -8.5309 -8.5307 -8.5307 -6.9420 -6.9420 -6.9364 -6.9364 -6.5856 -6.5856 -6.5737 -6.5737 -6.3797 -6.3797 -6.3731 -6.3731 2.0906 2.0906 2.1142 2.1142 2.8100 2.8100 2.8532 2.8532 3.2460 3.2460 3.2641 3.2641 4.1886 4.1886 4.1916 4.1916 9.7309 9.7309 9.7435 9.7435 10.0745 10.0745 10.0806 10.0806 k = 0.4787 0.4787 0.3069 ( 6528 PWs) bands (ev): -21.8462 -21.8462 -21.8461 -21.8461 -8.5312 -8.5312 -8.5308 -8.5308 -6.9490 -6.9490 -6.9380 -6.9380 -6.5873 -6.5873 -6.5637 -6.5637 -6.3812 -6.3812 -6.3678 -6.3678 2.0773 2.0773 2.1244 2.1244 2.7894 2.7894 2.8756 2.8756 3.2343 3.2343 3.2709 3.2709 4.1893 4.1893 4.1962 4.1962 9.6941 9.6941 9.7386 9.7386 10.0656 10.0656 10.0791 10.0791 k = 0.4681 0.4681 0.3069 ( 6524 PWs) bands (ev): -21.8464 -21.8464 -21.8461 -21.8461 -8.5317 -8.5317 -8.5310 -8.5310 -6.9585 -6.9585 -6.9422 -6.9422 -6.5863 -6.5863 -6.5517 -6.5517 -6.3814 -6.3814 -6.3611 -6.3611 2.0632 2.0632 2.1335 2.1335 2.7696 2.7696 2.8983 2.8983 3.2208 3.2208 3.2766 3.2766 4.1910 4.1910 4.2033 4.2033 9.6423 9.6423 9.7306 9.7306 10.0520 10.0520 10.0754 10.0754 k = 0.4574 0.4574 0.3069 ( 6526 PWs) bands (ev): -21.8465 -21.8465 -21.8461 -21.8461 -8.5323 -8.5323 -8.5314 -8.5314 -6.9701 -6.9701 -6.9486 -6.9486 -6.5832 -6.5832 -6.5382 -6.5382 -6.3805 -6.3805 -6.3529 -6.3529 2.0485 2.0485 2.1415 2.1415 2.7506 2.7506 2.9209 2.9209 3.2055 3.2055 3.2813 3.2813 4.1936 4.1936 4.2129 4.2129 9.5832 9.5832 9.7197 9.7197 10.0336 10.0336 10.0700 10.0700 k = 0.4468 0.4468 0.3069 ( 6514 PWs) bands (ev): -21.8468 -21.8468 -21.8461 -21.8461 -8.5330 -8.5330 -8.5319 -8.5319 -6.9834 -6.9834 -6.9566 -6.9566 -6.5786 -6.5786 -6.5237 -6.5237 -6.3781 -6.3781 -6.3432 -6.3432 2.0334 2.0334 2.1484 2.1484 2.7321 2.7321 2.9432 2.9432 3.1888 3.1888 3.2855 3.2855 4.1969 4.1969 4.2250 4.2250 9.5224 9.5224 9.7061 9.7061 10.0106 10.0106 10.0631 10.0631 k = 0.4362 0.4362 0.3069 ( 6526 PWs) bands (ev): -21.8470 -21.8470 -21.8461 -21.8461 -8.5338 -8.5338 -8.5325 -8.5325 -6.9980 -6.9980 -6.9658 -6.9658 -6.5729 -6.5729 -6.5091 -6.5091 -6.3742 -6.3742 -6.3318 -6.3318 2.0182 2.0182 2.1542 2.1542 2.7140 2.7140 2.9647 2.9647 3.1711 3.1711 3.2893 3.2893 4.2009 4.2009 4.2396 4.2396 9.4637 9.4637 9.6902 9.6902 9.9832 9.9832 10.0549 10.0549 k = 0.4255 0.4255 0.3069 ( 6530 PWs) bands (ev): -21.8473 -21.8473 -21.8462 -21.8462 -8.5349 -8.5349 -8.5330 -8.5330 -7.0135 -7.0135 -6.9755 -6.9755 -6.5669 -6.5669 -6.4948 -6.4948 -6.3687 -6.3687 -6.3189 -6.3189 2.0032 2.0032 2.1588 2.1588 2.6962 2.6962 2.9853 2.9853 3.1529 3.1529 3.2928 3.2928 4.2055 4.2055 4.2565 4.2565 9.4094 9.4094 9.6724 9.6724 9.9519 9.9519 10.0454 10.0454 k = 0.4149 0.4149 0.3069 ( 6538 PWs) bands (ev): -21.8477 -21.8477 -21.8462 -21.8462 -8.5361 -8.5361 -8.5335 -8.5335 -7.0296 -7.0296 -6.9854 -6.9854 -6.5608 -6.5608 -6.4815 -6.4815 -6.3611 -6.3611 -6.3046 -6.3046 1.9888 1.9888 2.1621 2.1621 2.6785 2.6785 3.0045 3.0045 3.1349 3.1349 3.2963 3.2963 4.2108 4.2108 4.2756 4.2756 9.3614 9.3614 9.6530 9.6530 9.9170 9.9170 10.0346 10.0346 k = 0.4043 0.4043 0.3069 ( 6530 PWs) bands (ev): -21.8481 -21.8481 -21.8462 -21.8462 -8.5374 -8.5374 -8.5339 -8.5339 -7.0461 -7.0461 -6.9952 -6.9952 -6.5551 -6.5551 -6.4695 -6.4695 -6.3516 -6.3516 -6.2891 -6.2891 1.9754 1.9754 2.1640 2.1640 2.6609 2.6609 3.0219 3.0219 3.1178 3.1178 3.2998 3.2998 4.2166 4.2166 4.2967 4.2967 9.3206 9.3206 9.6326 9.6326 9.8789 9.8789 10.0224 10.0224 k = 0.3936 0.3936 0.3069 ( 6518 PWs) bands (ev): -21.8486 -21.8486 -21.8462 -21.8462 -8.5389 -8.5389 -8.5343 -8.5343 -7.0627 -7.0627 -7.0045 -7.0045 -6.5499 -6.5499 -6.4591 -6.4591 -6.3402 -6.3402 -6.2725 -6.2725 1.9631 1.9631 2.1641 2.1641 2.6435 2.6435 3.0370 3.0370 3.1026 3.1026 3.3035 3.3035 4.2229 4.2229 4.3196 4.3196 9.2877 9.2877 9.6114 9.6114 9.8380 9.8380 10.0084 10.0084 k = 0.3830 0.3830 0.3069 ( 6508 PWs) bands (ev): -21.8491 -21.8491 -21.8462 -21.8462 -8.5404 -8.5404 -8.5344 -8.5344 -7.0791 -7.0791 -7.0132 -7.0132 -6.5452 -6.5452 -6.4504 -6.4504 -6.3271 -6.3271 -6.2551 -6.2551 1.9524 1.9524 2.1622 2.1622 2.6264 2.6264 3.0480 3.0480 3.0915 3.0915 3.3073 3.3073 4.2295 4.2295 4.3442 4.3442 9.2634 9.2634 9.5900 9.5900 9.7947 9.7947 9.9921 9.9921 k = 0.3723 0.3723 0.3069 ( 6516 PWs) bands (ev): -21.8496 -21.8496 -21.8462 -21.8462 -8.5421 -8.5421 -8.5345 -8.5345 -7.0953 -7.0953 -7.0212 -7.0212 -6.5412 -6.5412 -6.4430 -6.4430 -6.3129 -6.3129 -6.2372 -6.2372 1.9435 1.9435 2.1579 2.1579 2.6103 2.6103 3.0510 3.0510 3.0884 3.0884 3.3114 3.3114 4.2365 4.2365 4.3702 4.3702 9.2476 9.2476 9.5687 9.5687 9.7496 9.7496 9.9725 9.9725 k = 0.3617 0.3617 0.3069 ( 6512 PWs) bands (ev): -21.8502 -21.8502 -21.8462 -21.8462 -8.5438 -8.5438 -8.5343 -8.5343 -7.1111 -7.1111 -7.0283 -7.0283 -6.5378 -6.5378 -6.4368 -6.4368 -6.2980 -6.2980 -6.2191 -6.2191 1.9368 1.9368 2.1509 2.1509 2.5956 2.5956 3.0457 3.0457 3.0940 3.0940 3.3158 3.3158 4.2438 4.2438 4.3974 4.3974 9.2405 9.2405 9.5480 9.5480 9.7030 9.7030 9.9481 9.9481 k = 0.3511 0.3511 0.3069 ( 6520 PWs) bands (ev): -21.8508 -21.8508 -21.8463 -21.8463 -8.5454 -8.5454 -8.5339 -8.5339 -7.1263 -7.1263 -7.0344 -7.0344 -6.5350 -6.5350 -6.4314 -6.4314 -6.2831 -6.2831 -6.2010 -6.2010 1.9322 1.9322 2.1411 2.1411 2.5830 2.5830 3.0374 3.0374 3.1030 3.1030 3.3204 3.3204 4.2511 4.2511 4.4258 4.4258 9.2418 9.2418 9.5282 9.5282 9.6554 9.6554 9.9149 9.9149 k = 0.3404 0.3404 0.3069 ( 6516 PWs) bands (ev): -21.8514 -21.8514 -21.8463 -21.8463 -8.5471 -8.5471 -8.5332 -8.5332 -7.1409 -7.1409 -7.0395 -7.0395 -6.5326 -6.5326 -6.4267 -6.4267 -6.2686 -6.2686 -6.1831 -6.1831 1.9301 1.9301 2.1282 2.1282 2.5731 2.5731 3.0289 3.0289 3.1126 3.1126 3.3254 3.3254 4.2585 4.2585 4.4550 4.4550 9.2508 9.2508 9.5097 9.5097 9.6076 9.6076 9.8295 9.8295 k = 0.3298 0.3298 0.3069 ( 6508 PWs) bands (ev): -21.8520 -21.8520 -21.8463 -21.8463 -8.5487 -8.5487 -8.5324 -8.5324 -7.1547 -7.1547 -7.0435 -7.0435 -6.5307 -6.5307 -6.4225 -6.4225 -6.2548 -6.2548 -6.1656 -6.1656 1.9304 1.9304 2.1125 2.1125 2.5662 2.5662 3.0205 3.0205 3.1224 3.1224 3.3309 3.3309 4.2657 4.2657 4.4848 4.4848 9.2662 9.2662 9.4928 9.4928 9.5604 9.5604 9.7389 9.7389 k = 0.3191 0.3191 0.3069 ( 6520 PWs) bands (ev): -21.8527 -21.8527 -21.8463 -21.8463 -8.5502 -8.5502 -8.5312 -8.5312 -7.1678 -7.1678 -7.0465 -7.0465 -6.5291 -6.5291 -6.4187 -6.4187 -6.2420 -6.2420 -6.1488 -6.1488 1.9330 1.9330 2.0945 2.0945 2.5628 2.5628 3.0123 3.0123 3.1324 3.1324 3.3367 3.3367 4.2727 4.2727 4.5152 4.5152 9.2857 9.2857 9.4777 9.4777 9.5155 9.5155 9.6499 9.6499 k = 0.3085 0.3085 0.3069 ( 6518 PWs) bands (ev): -21.8534 -21.8534 -21.8464 -21.8464 -8.5516 -8.5516 -8.5298 -8.5298 -7.1801 -7.1801 -7.0483 -7.0483 -6.5278 -6.5278 -6.4153 -6.4153 -6.2306 -6.2306 -6.1328 -6.1328 1.9378 1.9378 2.0750 2.0750 2.5626 2.5626 3.0040 3.0040 3.1428 3.1428 3.3431 3.3431 4.2794 4.2794 4.5458 4.5458 9.3037 9.3037 9.4640 9.4640 9.4775 9.4775 9.5632 9.5632 k = 0.2979 0.2979 0.3069 ( 6510 PWs) bands (ev): -21.8542 -21.8542 -21.8464 -21.8464 -8.5528 -8.5528 -8.5281 -8.5281 -7.1914 -7.1914 -7.0490 -7.0490 -6.5268 -6.5268 -6.4121 -6.4121 -6.2206 -6.2206 -6.1178 -6.1178 1.9440 1.9440 2.0552 2.0552 2.5657 2.5657 2.9953 2.9953 3.1538 3.1538 3.3499 3.3499 4.2856 4.2856 4.5766 4.5766 9.3087 9.3087 9.4420 9.4420 9.4615 9.4615 9.4825 9.4825 k = 0.2872 0.2872 0.3069 ( 6510 PWs) bands (ev): -21.8549 -21.8549 -21.8464 -21.8464 -8.5538 -8.5538 -8.5261 -8.5261 -7.2019 -7.2019 -7.0486 -7.0486 -6.5260 -6.5260 -6.4092 -6.4092 -6.2122 -6.2122 -6.1039 -6.1039 1.9502 1.9502 2.0372 2.0372 2.5717 2.5717 2.9863 2.9863 3.1656 3.1656 3.3572 3.3572 4.2912 4.2912 4.6074 4.6074 9.2895 9.2895 9.3897 9.3897 9.4278 9.4278 9.4692 9.4692 k = 0.2766 0.2766 0.3069 ( 6510 PWs) bands (ev): -21.8556 -21.8556 -21.8465 -21.8465 -8.5545 -8.5545 -8.5238 -8.5238 -7.2115 -7.2115 -7.0471 -7.0471 -6.5254 -6.5254 -6.4066 -6.4066 -6.2054 -6.2054 -6.0913 -6.0913 1.9531 1.9531 2.0248 2.0248 2.5805 2.5805 2.9768 2.9768 3.1786 3.1786 3.3650 3.3650 4.2960 4.2960 4.6380 4.6380 9.2510 9.2510 9.3116 9.3116 9.3739 9.3739 9.4573 9.4573 k = 0.2660 0.2660 0.3069 ( 6520 PWs) bands (ev): -21.8564 -21.8564 -21.8465 -21.8465 -8.5550 -8.5550 -8.5213 -8.5213 -7.2201 -7.2201 -7.0446 -7.0446 -6.5249 -6.5249 -6.4043 -6.4043 -6.2004 -6.2004 -6.0801 -6.0801 1.9483 1.9483 2.0229 2.0229 2.5917 2.5917 2.9669 2.9669 3.1926 3.1926 3.3732 3.3732 4.2998 4.2998 4.6684 4.6684 9.1998 9.1998 9.2325 9.2325 9.2918 9.2918 9.4467 9.4467 k = 0.2553 0.2553 0.3069 ( 6516 PWs) bands (ev): -21.8572 -21.8572 -21.8465 -21.8465 -8.5553 -8.5553 -8.5186 -8.5186 -7.2278 -7.2278 -7.0409 -7.0409 -6.5246 -6.5246 -6.4023 -6.4023 -6.1970 -6.1970 -6.0704 -6.0704 1.9362 1.9362 2.0311 2.0311 2.6052 2.6052 2.9569 2.9569 3.2079 3.2079 3.3817 3.3817 4.3026 4.3026 4.6984 4.6984 9.1252 9.1252 9.1612 9.1612 9.2165 9.2165 9.4445 9.4445 k = 0.2447 0.2447 0.3069 ( 6512 PWs) bands (ev): -21.8580 -21.8580 -21.8466 -21.8466 -8.5552 -8.5552 -8.5156 -8.5156 -7.2344 -7.2344 -7.0362 -7.0362 -6.5243 -6.5243 -6.4007 -6.4007 -6.1953 -6.1953 -6.0623 -6.0623 1.9212 1.9212 2.0452 2.0452 2.6209 2.6209 2.9470 2.9470 3.2245 3.2245 3.3905 3.3905 4.3042 4.3042 4.7280 4.7280 9.0268 9.0268 9.0999 9.0999 9.1556 9.1556 9.4467 9.4467 k = 0.2340 0.2340 0.3069 ( 6518 PWs) bands (ev): -21.8587 -21.8587 -21.8466 -21.8466 -8.5548 -8.5548 -8.5125 -8.5125 -7.2402 -7.2402 -7.0305 -7.0305 -6.5242 -6.5242 -6.3994 -6.3994 -6.1952 -6.1952 -6.0559 -6.0559 1.9063 1.9063 2.0620 2.0620 2.6387 2.6387 2.9376 2.9376 3.2422 3.2422 3.3994 3.3994 4.3045 4.3045 4.7570 4.7570 8.9211 8.9211 9.0413 9.0413 9.1035 9.1035 9.4524 9.4524 k = 0.2234 0.2234 0.3069 ( 6526 PWs) bands (ev): -21.8595 -21.8595 -21.8467 -21.8467 -8.5541 -8.5541 -8.5092 -8.5092 -7.2449 -7.2449 -7.0239 -7.0239 -6.5242 -6.5242 -6.3986 -6.3986 -6.1966 -6.1966 -6.0511 -6.0511 1.8929 1.8929 2.0799 2.0799 2.6584 2.6584 2.9289 2.9289 3.2610 3.2610 3.4085 3.4085 4.3033 4.3033 4.7855 4.7855 8.8135 8.8135 8.9863 8.9863 9.0559 9.0559 9.4610 9.4610 k = 0.2128 0.2128 0.3069 ( 6542 PWs) bands (ev): -21.8602 -21.8602 -21.8467 -21.8467 -8.5531 -8.5531 -8.5057 -8.5057 -7.2486 -7.2486 -7.0163 -7.0163 -6.5243 -6.5243 -6.3982 -6.3982 -6.1995 -6.1995 -6.0480 -6.0480 1.8817 1.8817 2.0978 2.0978 2.6802 2.6802 2.9212 2.9212 3.2807 3.2807 3.4178 3.4178 4.3005 4.3005 4.8133 4.8133 8.7061 8.7061 8.9360 8.9360 9.0109 9.0109 9.4329 9.4329 k = 0.2021 0.2021 0.3069 ( 6540 PWs) bands (ev): -21.8610 -21.8610 -21.8467 -21.8467 -8.5518 -8.5518 -8.5022 -8.5022 -7.2514 -7.2514 -7.0079 -7.0079 -6.5244 -6.5244 -6.3984 -6.3984 -6.2036 -6.2036 -6.0465 -6.0465 1.8730 1.8730 2.1149 2.1149 2.7041 2.7041 2.9149 2.9149 3.3009 3.3009 3.4276 3.4276 4.2962 4.2962 4.8405 4.8405 8.6001 8.6001 8.8908 8.8908 8.9681 8.9681 9.3872 9.3872 k = 0.1915 0.1915 0.3069 ( 6538 PWs) bands (ev): -21.8617 -21.8617 -21.8468 -21.8468 -8.5501 -8.5501 -8.4987 -8.4987 -7.2532 -7.2532 -6.9986 -6.9986 -6.5247 -6.5247 -6.3991 -6.3991 -6.2089 -6.2089 -6.0466 -6.0466 1.8672 1.8672 2.1305 2.1305 2.7299 2.7299 2.9100 2.9100 3.3209 3.3209 3.4384 3.4384 4.2901 4.2901 4.8670 4.8670 8.4962 8.4962 8.8511 8.8511 8.9274 8.9274 9.3400 9.3400 k = 0.1809 0.1809 0.3069 ( 6530 PWs) bands (ev): -21.8624 -21.8624 -21.8468 -21.8468 -8.5481 -8.5481 -8.4952 -8.4952 -7.2541 -7.2541 -6.9886 -6.9886 -6.5251 -6.5251 -6.4004 -6.4004 -6.2152 -6.2152 -6.0481 -6.0481 1.8643 1.8643 2.1440 2.1440 2.7578 2.7578 2.9066 2.9066 3.3397 3.3397 3.4511 3.4511 4.2823 4.2823 4.8927 4.8927 8.3950 8.3950 8.8169 8.8169 8.8887 8.8887 9.2930 9.2930 k = 0.1702 0.1702 0.3069 ( 6526 PWs) bands (ev): -21.8631 -21.8631 -21.8469 -21.8469 -8.5459 -8.5459 -8.4917 -8.4917 -7.2541 -7.2541 -6.9779 -6.9779 -6.5256 -6.5256 -6.4023 -6.4023 -6.2224 -6.2224 -6.0510 -6.0510 1.8643 1.8643 2.1551 2.1551 2.7875 2.7875 2.9048 2.9048 3.3560 3.3560 3.4671 3.4671 4.2728 4.2728 4.9178 4.9178 8.2971 8.2971 8.7882 8.7882 8.8523 8.8523 9.2471 9.2471 k = 0.1596 0.1596 0.3069 ( 6526 PWs) bands (ev): -21.8638 -21.8638 -21.8469 -21.8469 -8.5434 -8.5434 -8.4883 -8.4883 -7.2532 -7.2532 -6.9667 -6.9667 -6.5263 -6.5263 -6.4048 -6.4048 -6.2303 -6.2303 -6.0551 -6.0551 1.8672 1.8672 2.1637 2.1637 2.8187 2.8187 2.9044 2.9044 3.3686 3.3686 3.4873 3.4873 4.2617 4.2617 4.9421 4.9421 8.2028 8.2028 8.7649 8.7649 8.8184 8.8184 9.2030 9.2030 k = 0.1489 0.1489 0.3069 ( 6520 PWs) bands (ev): -21.8645 -21.8645 -21.8469 -21.8469 -8.5406 -8.5406 -8.4851 -8.4851 -7.2515 -7.2515 -6.9549 -6.9549 -6.5271 -6.5271 -6.4079 -6.4079 -6.2389 -6.2389 -6.0602 -6.0602 1.8727 1.8727 2.1697 2.1697 2.8509 2.8509 2.9055 2.9055 3.3770 3.3770 3.5122 3.5122 4.2489 4.2489 4.9655 4.9655 8.1125 8.1125 8.7462 8.7462 8.7879 8.7879 9.1612 9.1612 k = 0.1383 0.1383 0.3069 ( 6510 PWs) bands (ev): -21.8651 -21.8651 -21.8470 -21.8470 -8.5377 -8.5377 -8.4821 -8.4821 -7.2490 -7.2490 -6.9428 -6.9428 -6.5280 -6.5280 -6.4115 -6.4115 -6.2480 -6.2480 -6.0661 -6.0661 1.8809 1.8809 2.1733 2.1733 2.8823 2.8823 2.9090 2.9090 3.3816 3.3816 3.5412 3.5412 4.2346 4.2346 4.9881 4.9881 8.0267 8.0267 8.7301 8.7301 8.7628 8.7628 9.1219 9.1219 k = 0.1277 0.1277 0.3069 ( 6514 PWs) bands (ev): -21.8656 -21.8656 -21.8470 -21.8470 -8.5346 -8.5346 -8.4793 -8.4793 -7.2459 -7.2459 -6.9305 -6.9305 -6.5292 -6.5292 -6.4155 -6.4155 -6.2575 -6.2575 -6.0726 -6.0726 1.8913 1.8913 2.1747 2.1747 2.9015 2.9015 2.9256 2.9256 3.3832 3.3832 3.5734 3.5734 4.2189 4.2189 5.0098 5.0098 7.9455 7.9455 8.7122 8.7122 8.7473 8.7473 9.0853 9.0853 k = 0.1170 0.1170 0.3069 ( 6516 PWs) bands (ev): -21.8662 -21.8662 -21.8471 -21.8471 -8.5313 -8.5313 -8.4767 -8.4767 -7.2422 -7.2422 -6.9181 -6.9181 -6.5304 -6.5304 -6.4198 -6.4198 -6.2675 -6.2675 -6.0793 -6.0793 1.9037 1.9037 2.1742 2.1742 2.9060 2.9060 2.9570 2.9570 3.3825 3.3825 3.6081 3.6081 4.2021 4.2021 5.0304 5.0304 7.8695 7.8695 8.6915 8.6915 8.7424 8.7424 9.0517 9.0517 k = 0.1064 0.1064 0.3069 ( 6508 PWs) bands (ev): -21.8667 -21.8667 -21.8471 -21.8471 -8.5280 -8.5280 -8.4744 -8.4744 -7.2380 -7.2380 -6.9058 -6.9058 -6.5318 -6.5318 -6.4242 -6.4242 -6.2778 -6.2778 -6.0862 -6.0862 1.9177 1.9177 2.1723 2.1723 2.9080 2.9080 2.9901 2.9901 3.3801 3.3801 3.6443 3.6443 4.1841 4.1841 5.0499 5.0499 7.7989 7.7989 8.6708 8.6708 8.7447 8.7447 9.0211 9.0211 k = 0.0957 0.0957 0.3069 ( 6512 PWs) bands (ev): -21.8672 -21.8672 -21.8471 -21.8471 -8.5247 -8.5247 -8.4725 -8.4725 -7.2335 -7.2335 -6.8938 -6.8938 -6.5332 -6.5332 -6.4285 -6.4285 -6.2883 -6.2883 -6.0929 -6.0929 1.9329 1.9329 2.1693 2.1693 2.9090 2.9090 3.0227 3.0227 3.3764 3.3764 3.6814 3.6814 4.1654 4.1654 5.0681 5.0681 7.7340 7.7340 8.6519 8.6519 8.7522 8.7522 8.9938 8.9938 k = 0.0851 0.0851 0.3069 ( 6506 PWs) bands (ev): -21.8676 -21.8676 -21.8471 -21.8471 -8.5214 -8.5214 -8.4708 -8.4708 -7.2287 -7.2287 -6.8823 -6.8823 -6.5346 -6.5346 -6.4326 -6.4326 -6.2991 -6.2991 -6.0992 -6.0992 1.9490 1.9490 2.1655 2.1655 2.9092 2.9092 3.0541 3.0541 3.3718 3.3718 3.7187 3.7187 4.1460 4.1460 5.0850 5.0850 7.6750 7.6750 8.6354 8.6354 8.7636 8.7636 8.9698 8.9698 k = 0.0745 0.0745 0.3069 ( 6518 PWs) bands (ev): -21.8680 -21.8680 -21.8472 -21.8472 -8.5183 -8.5183 -8.4695 -8.4695 -7.2240 -7.2240 -6.8716 -6.8716 -6.5358 -6.5358 -6.4364 -6.4364 -6.3098 -6.3098 -6.1051 -6.1051 1.9652 1.9652 2.1613 2.1613 2.9085 2.9085 3.0839 3.0839 3.3666 3.3666 3.7554 3.7554 4.1262 4.1262 5.1003 5.1003 7.6223 7.6223 8.6213 8.6213 8.7778 8.7778 8.9492 8.9493 k = 0.0638 0.0638 0.3069 ( 6516 PWs) bands (ev): -21.8683 -21.8683 -21.8472 -21.8472 -8.5153 -8.5153 -8.4684 -8.4684 -7.2194 -7.2194 -6.8618 -6.8618 -6.5368 -6.5368 -6.4398 -6.4398 -6.3204 -6.3204 -6.1103 -6.1103 1.9813 1.9813 2.1568 2.1568 2.9071 2.9071 3.1115 3.1115 3.3610 3.3610 3.7911 3.7911 4.1063 4.1063 5.1140 5.1140 7.5760 7.5760 8.6098 8.6098 8.7935 8.7935 8.9325 8.9325 k = 0.0532 0.0532 0.3069 ( 6508 PWs) bands (ev): -21.8686 -21.8686 -21.8472 -21.8472 -8.5126 -8.5126 -8.4677 -8.4677 -7.2151 -7.2151 -6.8532 -6.8532 -6.5374 -6.5374 -6.4426 -6.4426 -6.3305 -6.3305 -6.1148 -6.1148 1.9964 1.9964 2.1523 2.1523 2.9050 2.9050 3.1366 3.1366 3.3552 3.3552 3.8250 3.8250 4.0862 4.0862 5.1259 5.1259 7.5365 7.5365 8.6008 8.6008 8.8091 8.8091 8.9198 8.9198 k = 0.0426 0.0426 0.3069 ( 6504 PWs) bands (ev): -21.8688 -21.8688 -21.8472 -21.8472 -8.5102 -8.5102 -8.4671 -8.4671 -7.2112 -7.2112 -6.8459 -6.8459 -6.5376 -6.5376 -6.4450 -6.4450 -6.3397 -6.3397 -6.1185 -6.1185 2.0102 2.0102 2.1481 2.1481 2.9026 2.9026 3.1587 3.1587 3.3495 3.3495 3.8568 3.8568 4.0664 4.0664 5.1358 5.1358 7.5039 7.5039 8.5939 8.5939 8.8229 8.8229 8.9117 8.9117 k = 0.0319 0.0319 0.3069 ( 6502 PWs) bands (ev): -21.8690 -21.8690 -21.8472 -21.8472 -8.5082 -8.5082 -8.4668 -8.4668 -7.2080 -7.2080 -6.8402 -6.8402 -6.5375 -6.5375 -6.4467 -6.4467 -6.3475 -6.3475 -6.1214 -6.1214 2.0218 2.0218 2.1444 2.1444 2.9003 2.9003 3.1772 3.1772 3.3441 3.3441 3.8858 3.8858 4.0468 4.0468 5.1437 5.1437 7.4783 7.4783 8.5891 8.5891 8.8329 8.8329 8.9085 8.9085 k = 0.0213 0.0213 0.3069 ( 6506 PWs) bands (ev): -21.8691 -21.8691 -21.8473 -21.8473 -8.5067 -8.5067 -8.4666 -8.4666 -7.2057 -7.2057 -6.8360 -6.8360 -6.5372 -6.5372 -6.4480 -6.4480 -6.3536 -6.3536 -6.1235 -6.1235 2.0308 2.0308 2.1413 2.1413 2.8983 2.8983 3.1914 3.1914 3.3395 3.3395 3.9114 3.9114 4.0282 4.0282 5.1495 5.1495 7.4600 7.4600 8.5859 8.5859 8.8387 8.8387 8.9091 8.9091 k = 0.0106 0.0106 0.3069 ( 6508 PWs) bands (ev): -21.8692 -21.8692 -21.8473 -21.8473 -8.5058 -8.5058 -8.4665 -8.4665 -7.2042 -7.2042 -6.8335 -6.8335 -6.5370 -6.5370 -6.4487 -6.4487 -6.3575 -6.3575 -6.1247 -6.1247 2.0365 2.0365 2.1394 2.1394 2.8970 2.8970 3.2005 3.2005 3.3363 3.3363 3.9315 3.9315 4.0124 4.0124 5.1529 5.1529 7.4489 7.4489 8.5841 8.5841 8.8411 8.8411 8.9112 8.9112 k = 0.0000 0.0000 0.3069 ( 6504 PWs) bands (ev): -21.8692 -21.8692 -21.8473 -21.8473 -8.5055 -8.5055 -8.4664 -8.4664 -7.2037 -7.2037 -6.8326 -6.8326 -6.5369 -6.5369 -6.4490 -6.4490 -6.3588 -6.3588 -6.1251 -6.1251 2.0384 2.0384 2.1387 2.1387 2.8965 2.8965 3.2036 3.2036 3.3352 3.3352 3.9401 3.9401 4.0051 4.0051 5.1541 5.1541 7.4452 7.4452 8.5835 8.5835 8.8418 8.8418 8.9122 8.9122 k = 0.0000 0.5000-0.0000 ( 6540 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5611 -8.5611 -8.5611 -8.5611 -7.2091 -7.2091 -7.2091 -7.2091 -6.4385 -6.4385 -6.4385 -6.4385 -6.0084 -6.0084 -6.0084 -6.0084 1.9099 1.9099 1.9099 1.9099 2.7865 2.7865 2.7865 2.7865 3.1758 3.1758 3.1758 3.1758 4.7007 4.7007 4.7007 4.7007 8.6147 8.6147 8.6147 8.6147 8.8840 8.8840 8.8840 8.8840 k = 0.0000 0.5000 0.0153 ( 6534 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5611 -8.5611 -8.5611 -8.5611 -7.2092 -7.2092 -7.2092 -7.2092 -6.4382 -6.4382 -6.4382 -6.4382 -6.0084 -6.0084 -6.0084 -6.0084 1.9085 1.9085 1.9085 1.9085 2.7868 2.7868 2.7868 2.7868 3.1768 3.1768 3.1768 3.1768 4.6991 4.6991 4.6991 4.6991 8.6198 8.6198 8.6198 8.6198 8.8862 8.8862 8.8862 8.8862 k = 0.0000 0.5000 0.0307 ( 6520 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5613 -8.5613 -8.5613 -8.5613 -7.2095 -7.2095 -7.2095 -7.2095 -6.4374 -6.4374 -6.4374 -6.4374 -6.0084 -6.0084 -6.0084 -6.0084 1.9042 1.9042 1.9042 1.9042 2.7875 2.7875 2.7875 2.7875 3.1798 3.1798 3.1798 3.1798 4.6945 4.6945 4.6945 4.6945 8.6347 8.6347 8.6347 8.6347 8.8930 8.8930 8.8930 8.8930 k = 0.0000 0.5000 0.0460 ( 6522 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5617 -8.5617 -8.5617 -8.5617 -7.2100 -7.2100 -7.2100 -7.2100 -6.4361 -6.4361 -6.4361 -6.4361 -6.0082 -6.0082 -6.0082 -6.0082 1.8973 1.8973 1.8973 1.8973 2.7887 2.7887 2.7887 2.7887 3.1849 3.1849 3.1849 3.1849 4.6870 4.6870 4.6870 4.6870 8.6590 8.6590 8.6590 8.6590 8.9042 8.9042 8.9042 8.9042 k = 0.0000 0.5000 0.0614 ( 6526 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5621 -8.5621 -8.5621 -8.5621 -7.2106 -7.2106 -7.2106 -7.2106 -6.4343 -6.4343 -6.4343 -6.4343 -6.0081 -6.0081 -6.0081 -6.0081 1.8880 1.8880 1.8880 1.8880 2.7902 2.7902 2.7902 2.7902 3.1917 3.1917 3.1917 3.1917 4.6769 4.6769 4.6769 4.6769 8.6913 8.6913 8.6913 8.6913 8.9197 8.9197 8.9197 8.9197 k = 0.0000 0.5000 0.0767 ( 6532 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5626 -8.5626 -8.5626 -8.5626 -7.2114 -7.2114 -7.2114 -7.2114 -6.4320 -6.4320 -6.4320 -6.4320 -6.0079 -6.0079 -6.0079 -6.0079 1.8766 1.8766 1.8766 1.8766 2.7920 2.7920 2.7920 2.7920 3.2002 3.2002 3.2002 3.2002 4.6645 4.6645 4.6645 4.6645 8.7299 8.7299 8.7299 8.7299 8.9393 8.9393 8.9393 8.9393 k = 0.0000 0.5000 0.0921 ( 6534 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5633 -8.5633 -8.5633 -8.5633 -7.2124 -7.2124 -7.2124 -7.2124 -6.4294 -6.4294 -6.4294 -6.4294 -6.0077 -6.0077 -6.0077 -6.0077 1.8635 1.8635 1.8635 1.8635 2.7938 2.7938 2.7938 2.7938 3.2101 3.2101 3.2101 3.2101 4.6502 4.6502 4.6502 4.6502 8.7722 8.7722 8.7722 8.7722 8.9628 8.9628 8.9628 8.9628 k = 0.0000 0.5000 0.1074 ( 6530 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5640 -8.5640 -8.5640 -8.5640 -7.2135 -7.2135 -7.2135 -7.2135 -6.4264 -6.4264 -6.4264 -6.4264 -6.0074 -6.0074 -6.0074 -6.0074 1.8491 1.8491 1.8491 1.8491 2.7956 2.7956 2.7956 2.7956 3.2212 3.2212 3.2212 3.2212 4.6344 4.6344 4.6344 4.6344 8.8151 8.8151 8.8151 8.8151 8.9899 8.9899 8.9899 8.9899 k = 0.0000 0.5000 0.1227 ( 6526 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5648 -8.5648 -8.5648 -8.5648 -7.2146 -7.2146 -7.2146 -7.2146 -6.4233 -6.4233 -6.4233 -6.4233 -6.0071 -6.0071 -6.0071 -6.0071 1.8337 1.8337 1.8337 1.8337 2.7972 2.7972 2.7972 2.7972 3.2332 3.2332 3.2332 3.2332 4.6176 4.6176 4.6176 4.6176 8.8550 8.8550 8.8550 8.8550 9.0205 9.0205 9.0205 9.0205 k = 0.0000 0.5000 0.1381 ( 6522 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5656 -8.5656 -8.5656 -8.5656 -7.2158 -7.2158 -7.2158 -7.2158 -6.4199 -6.4199 -6.4199 -6.4199 -6.0068 -6.0068 -6.0068 -6.0068 1.8180 1.8180 1.8180 1.8180 2.7988 2.7988 2.7988 2.7988 3.2458 3.2458 3.2458 3.2458 4.6003 4.6003 4.6003 4.6003 8.8893 8.8893 8.8893 8.8893 9.0547 9.0547 9.0547 9.0547 k = 0.0000 0.5000 0.1534 ( 6520 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5664 -8.5664 -8.5664 -8.5664 -7.2170 -7.2170 -7.2170 -7.2170 -6.4165 -6.4165 -6.4165 -6.4165 -6.0065 -6.0065 -6.0065 -6.0065 1.8021 1.8021 1.8021 1.8021 2.8001 2.8001 2.8001 2.8001 3.2587 3.2587 3.2587 3.2587 4.5829 4.5829 4.5829 4.5829 8.9167 8.9167 8.9167 8.9167 9.0923 9.0923 9.0923 9.0923 k = 0.0000 0.5000 0.1688 ( 6514 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5672 -8.5672 -8.5672 -8.5672 -7.2182 -7.2182 -7.2182 -7.2182 -6.4132 -6.4132 -6.4132 -6.4132 -6.0062 -6.0062 -6.0062 -6.0062 1.7865 1.7865 1.7865 1.7865 2.8012 2.8012 2.8012 2.8012 3.2714 3.2714 3.2714 3.2714 4.5657 4.5657 4.5657 4.5657 8.9377 8.9377 8.9377 8.9377 9.1329 9.1329 9.1329 9.1329 k = 0.0000 0.5000 0.1841 ( 6518 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5681 -8.5681 -8.5681 -8.5681 -7.2194 -7.2194 -7.2194 -7.2194 -6.4099 -6.4099 -6.4099 -6.4099 -6.0059 -6.0059 -6.0059 -6.0059 1.7717 1.7717 1.7717 1.7717 2.8021 2.8021 2.8021 2.8021 3.2838 3.2838 3.2838 3.2838 4.5493 4.5493 4.5493 4.5493 8.9537 8.9537 8.9537 8.9537 9.1759 9.1759 9.1759 9.1759 k = 0.0000 0.5000 0.1995 ( 6532 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5688 -8.5688 -8.5688 -8.5688 -7.2205 -7.2205 -7.2205 -7.2205 -6.4068 -6.4068 -6.4068 -6.4068 -6.0056 -6.0056 -6.0056 -6.0056 1.7578 1.7578 1.7578 1.7578 2.8028 2.8028 2.8028 2.8028 3.2955 3.2955 3.2955 3.2955 4.5340 4.5340 4.5340 4.5340 8.9658 8.9658 8.9658 8.9658 9.2204 9.2204 9.2204 9.2204 k = 0.0000 0.5000 0.2148 ( 6532 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5695 -8.5695 -8.5695 -8.5695 -7.2215 -7.2215 -7.2215 -7.2215 -6.4039 -6.4039 -6.4039 -6.4039 -6.0053 -6.0053 -6.0053 -6.0053 1.7451 1.7451 1.7451 1.7451 2.8033 2.8033 2.8033 2.8033 3.3063 3.3063 3.3063 3.3063 4.5200 4.5200 4.5200 4.5200 8.9750 8.9750 8.9750 8.9750 9.2652 9.2652 9.2652 9.2652 k = 0.0000 0.5000 0.2301 ( 6540 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5702 -8.5702 -8.5702 -8.5702 -7.2223 -7.2223 -7.2223 -7.2223 -6.4014 -6.4014 -6.4014 -6.4014 -6.0051 -6.0051 -6.0051 -6.0051 1.7340 1.7340 1.7340 1.7340 2.8037 2.8037 2.8037 2.8037 3.3158 3.3158 3.3158 3.3158 4.5077 4.5077 4.5077 4.5077 8.9821 8.9821 8.9821 8.9821 9.3090 9.3090 9.3090 9.3090 k = 0.0000 0.5000 0.2455 ( 6544 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5707 -8.5707 -8.5707 -8.5707 -7.2231 -7.2231 -7.2231 -7.2231 -6.3992 -6.3992 -6.3992 -6.3992 -6.0048 -6.0048 -6.0048 -6.0048 1.7246 1.7246 1.7246 1.7246 2.8040 2.8040 2.8040 2.8040 3.3239 3.3239 3.3239 3.3239 4.4973 4.4973 4.4973 4.4973 8.9875 8.9875 8.9875 8.9875 9.3501 9.3501 9.3501 9.3501 k = 0.0000 0.5000 0.2608 ( 6534 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5711 -8.5711 -8.5711 -8.5711 -7.2237 -7.2237 -7.2237 -7.2237 -6.3975 -6.3975 -6.3975 -6.3975 -6.0047 -6.0047 -6.0047 -6.0047 1.7171 1.7171 1.7171 1.7171 2.8042 2.8042 2.8042 2.8042 3.3304 3.3304 3.3304 3.3304 4.4891 4.4891 4.4891 4.4891 8.9915 8.9915 8.9915 8.9915 9.3863 9.3863 9.3863 9.3863 k = 0.0000 0.5000 0.2762 ( 6526 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5715 -8.5715 -8.5715 -8.5715 -7.2241 -7.2241 -7.2241 -7.2241 -6.3962 -6.3962 -6.3962 -6.3962 -6.0045 -6.0045 -6.0045 -6.0045 1.7117 1.7117 1.7117 1.7117 2.8043 2.8043 2.8043 2.8043 3.3352 3.3352 3.3352 3.3352 4.4831 4.4831 4.4831 4.4831 8.9942 8.9942 8.9942 8.9942 9.4151 9.4151 9.4151 9.4151 k = 0.0000 0.5000 0.2915 ( 6522 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5717 -8.5717 -8.5717 -8.5717 -7.2244 -7.2244 -7.2244 -7.2244 -6.3954 -6.3954 -6.3954 -6.3954 -6.0045 -6.0045 -6.0045 -6.0045 1.7084 1.7084 1.7084 1.7084 2.8044 2.8044 2.8044 2.8044 3.3381 3.3381 3.3381 3.3381 4.4794 4.4794 4.4794 4.4794 8.9958 8.9958 8.9958 8.9958 9.4338 9.4338 9.4338 9.4338 k = 0.0000 0.5000 0.3069 ( 6528 PWs) bands (ev): -21.8519 -21.8519 -21.8519 -21.8519 -8.5717 -8.5717 -8.5717 -8.5717 -7.2245 -7.2245 -7.2245 -7.2245 -6.3952 -6.3952 -6.3952 -6.3952 -6.0044 -6.0044 -6.0044 -6.0044 1.7073 1.7073 1.7073 1.7073 2.8044 2.8044 2.8044 2.8044 3.3390 3.3390 3.3390 3.3390 4.4782 4.4782 4.4782 4.4782 8.9963 8.9963 8.9963 8.9963 9.4403 9.4403 9.4403 9.4403 k = 0.5000 0.5000-0.0000 ( 6580 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5255 -8.5255 -8.5255 -8.5255 -6.8606 -6.8606 -6.8606 -6.8606 -6.6017 -6.6017 -6.6017 -6.6017 -6.4607 -6.4607 -6.4607 -6.4607 2.1673 2.1673 2.1673 2.1673 2.9390 2.9390 2.9390 2.9390 3.4109 3.4109 3.4109 3.4109 4.0319 4.0319 4.0319 4.0319 8.4267 8.4267 8.4267 8.4267 10.3272 10.3272 10.3272 10.3272 k = 0.5000 0.5000 0.0153 ( 6580 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5256 -8.5256 -8.5256 -8.5256 -6.8612 -6.8612 -6.8612 -6.8612 -6.6014 -6.6014 -6.6014 -6.6014 -6.4602 -6.4602 -6.4602 -6.4602 2.1669 2.1669 2.1669 2.1669 2.9384 2.9384 2.9384 2.9384 3.4096 3.4096 3.4096 3.4096 4.0330 4.0330 4.0330 4.0330 8.4326 8.4326 8.4326 8.4326 10.3280 10.3280 10.3280 10.3280 k = 0.5000 0.5000 0.0307 ( 6564 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5256 -8.5256 -8.5256 -8.5256 -6.8630 -6.8630 -6.8630 -6.8630 -6.6006 -6.6006 -6.6006 -6.6006 -6.4586 -6.4586 -6.4586 -6.4586 2.1658 2.1658 2.1658 2.1658 2.9366 2.9366 2.9366 2.9366 3.4059 3.4059 3.4059 3.4059 4.0361 4.0361 4.0361 4.0361 8.4506 8.4506 8.4506 8.4506 10.3304 10.3304 10.3304 10.3304 k = 0.5000 0.5000 0.0460 ( 6540 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5258 -8.5258 -8.5258 -8.5258 -6.8660 -6.8660 -6.8660 -6.8660 -6.5994 -6.5994 -6.5994 -6.5994 -6.4561 -6.4561 -6.4561 -6.4561 2.1639 2.1639 2.1639 2.1639 2.9336 2.9336 2.9336 2.9336 3.3999 3.3999 3.3999 3.3999 4.0411 4.0411 4.0411 4.0411 8.4801 8.4801 8.4801 8.4801 10.3344 10.3344 10.3344 10.3344 k = 0.5000 0.5000 0.0614 ( 6524 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5260 -8.5260 -8.5260 -8.5260 -6.8699 -6.8699 -6.8699 -6.8699 -6.5978 -6.5978 -6.5978 -6.5978 -6.4526 -6.4526 -6.4526 -6.4526 2.1614 2.1614 2.1614 2.1614 2.9295 2.9295 2.9295 2.9295 3.3919 3.3919 3.3919 3.3919 4.0480 4.0480 4.0480 4.0480 8.5210 8.5210 8.5210 8.5210 10.3399 10.3399 10.3399 10.3399 k = 0.5000 0.5000 0.0767 ( 6508 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5263 -8.5263 -8.5263 -8.5263 -6.8746 -6.8746 -6.8746 -6.8746 -6.5960 -6.5960 -6.5960 -6.5960 -6.4483 -6.4483 -6.4483 -6.4483 2.1582 2.1582 2.1582 2.1582 2.9243 2.9243 2.9243 2.9243 3.3823 3.3823 3.3823 3.3823 4.0564 4.0564 4.0564 4.0564 8.5727 8.5727 8.5727 8.5727 10.3469 10.3469 10.3469 10.3469 k = 0.5000 0.5000 0.0921 ( 6504 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5266 -8.5266 -8.5266 -8.5266 -6.8800 -6.8800 -6.8800 -6.8800 -6.5942 -6.5942 -6.5942 -6.5942 -6.4432 -6.4432 -6.4432 -6.4432 2.1545 2.1545 2.1545 2.1545 2.9182 2.9182 2.9182 2.9182 3.3713 3.3713 3.3713 3.3713 4.0662 4.0662 4.0662 4.0662 8.6344 8.6344 8.6344 8.6344 10.3550 10.3550 10.3550 10.3550 k = 0.5000 0.5000 0.1074 ( 6508 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5269 -8.5269 -8.5269 -8.5269 -6.8857 -6.8857 -6.8857 -6.8857 -6.5923 -6.5923 -6.5923 -6.5923 -6.4375 -6.4375 -6.4375 -6.4375 2.1504 2.1504 2.1504 2.1504 2.9113 2.9113 2.9113 2.9113 3.3594 3.3594 3.3594 3.3594 4.0770 4.0770 4.0770 4.0770 8.7055 8.7055 8.7055 8.7055 10.3641 10.3641 10.3641 10.3641 k = 0.5000 0.5000 0.1227 ( 6516 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5273 -8.5273 -8.5273 -8.5273 -6.8917 -6.8917 -6.8917 -6.8917 -6.5905 -6.5905 -6.5905 -6.5905 -6.4314 -6.4314 -6.4314 -6.4314 2.1458 2.1458 2.1458 2.1458 2.9037 2.9037 2.9037 2.9037 3.3471 3.3471 3.3471 3.3471 4.0886 4.0886 4.0886 4.0886 8.7849 8.7849 8.7849 8.7849 10.3733 10.3733 10.3733 10.3733 k = 0.5000 0.5000 0.1381 ( 6524 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5277 -8.5277 -8.5277 -8.5277 -6.8978 -6.8978 -6.8978 -6.8978 -6.5888 -6.5888 -6.5888 -6.5888 -6.4249 -6.4249 -6.4249 -6.4249 2.1409 2.1409 2.1409 2.1409 2.8956 2.8956 2.8956 2.8956 3.3346 3.3346 3.3346 3.3346 4.1007 4.1007 4.1007 4.1007 8.8716 8.8716 8.8716 8.8716 10.3792 10.3792 10.3792 10.3792 k = 0.5000 0.5000 0.1534 ( 6532 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5281 -8.5281 -8.5281 -8.5281 -6.9038 -6.9038 -6.9038 -6.9038 -6.5873 -6.5873 -6.5873 -6.5873 -6.4183 -6.4183 -6.4183 -6.4183 2.1359 2.1359 2.1359 2.1359 2.8872 2.8872 2.8872 2.8872 3.3224 3.3224 3.3224 3.3224 4.1130 4.1130 4.1130 4.1130 8.9644 8.9644 8.9644 8.9644 10.3646 10.3646 10.3646 10.3646 k = 0.5000 0.5000 0.1688 ( 6532 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5285 -8.5285 -8.5285 -8.5285 -6.9096 -6.9096 -6.9096 -6.9096 -6.5860 -6.5860 -6.5860 -6.5860 -6.4117 -6.4117 -6.4117 -6.4117 2.1309 2.1309 2.1309 2.1309 2.8787 2.8787 2.8787 2.8787 3.3107 3.3107 3.3107 3.3107 4.1251 4.1251 4.1251 4.1251 9.0618 9.0618 9.0618 9.0618 10.3228 10.3228 10.3228 10.3228 k = 0.5000 0.5000 0.1841 ( 6516 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5289 -8.5289 -8.5289 -8.5289 -6.9150 -6.9150 -6.9150 -6.9150 -6.5849 -6.5849 -6.5849 -6.5849 -6.4053 -6.4053 -6.4053 -6.4053 2.1259 2.1259 2.1259 2.1259 2.8703 2.8703 2.8703 2.8703 3.2998 3.2998 3.2998 3.2998 4.1369 4.1369 4.1369 4.1369 9.1623 9.1623 9.1623 9.1623 10.2771 10.2771 10.2771 10.2771 k = 0.5000 0.5000 0.1995 ( 6532 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5293 -8.5293 -8.5293 -8.5293 -6.9201 -6.9201 -6.9201 -6.9201 -6.5839 -6.5839 -6.5839 -6.5839 -6.3993 -6.3993 -6.3993 -6.3993 2.1212 2.1212 2.1212 2.1212 2.8623 2.8623 2.8623 2.8623 3.2898 3.2898 3.2898 3.2898 4.1480 4.1480 4.1480 4.1480 9.2639 9.2639 9.2639 9.2639 10.2340 10.2340 10.2340 10.2340 k = 0.5000 0.5000 0.2148 ( 6528 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5296 -8.5296 -8.5296 -8.5296 -6.9246 -6.9246 -6.9246 -6.9246 -6.5831 -6.5831 -6.5831 -6.5831 -6.3938 -6.3938 -6.3938 -6.3938 2.1167 2.1167 2.1167 2.1167 2.8548 2.8548 2.8548 2.8548 3.2810 3.2810 3.2810 3.2810 4.1582 4.1582 4.1582 4.1582 9.3643 9.3643 9.3643 9.3643 10.1950 10.1950 10.1950 10.1950 k = 0.5000 0.5000 0.2301 ( 6520 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5299 -8.5299 -8.5299 -8.5299 -6.9285 -6.9285 -6.9285 -6.9285 -6.5824 -6.5824 -6.5824 -6.5824 -6.3889 -6.3889 -6.3889 -6.3889 2.1128 2.1128 2.1128 2.1128 2.8480 2.8480 2.8480 2.8480 3.2734 3.2734 3.2734 3.2734 4.1672 4.1672 4.1672 4.1672 9.4609 9.4609 9.4609 9.4609 10.1610 10.1610 10.1610 10.1610 k = 0.5000 0.5000 0.2455 ( 6520 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5302 -8.5302 -8.5302 -8.5302 -6.9318 -6.9318 -6.9318 -6.9318 -6.5819 -6.5819 -6.5819 -6.5819 -6.3847 -6.3847 -6.3847 -6.3847 2.1093 2.1093 2.1093 2.1093 2.8422 2.8422 2.8422 2.8422 3.2672 3.2672 3.2672 3.2672 4.1749 4.1749 4.1749 4.1749 9.5503 9.5503 9.5503 9.5503 10.1323 10.1323 10.1323 10.1323 k = 0.5000 0.5000 0.2608 ( 6520 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5304 -8.5304 -8.5304 -8.5304 -6.9344 -6.9344 -6.9344 -6.9344 -6.5815 -6.5815 -6.5815 -6.5815 -6.3814 -6.3814 -6.3814 -6.3814 2.1066 2.1066 2.1066 2.1066 2.8375 2.8375 2.8375 2.8375 3.2622 3.2622 3.2622 3.2622 4.1811 4.1811 4.1811 4.1811 9.6284 9.6284 9.6284 9.6284 10.1096 10.1096 10.1096 10.1096 k = 0.5000 0.5000 0.2762 ( 6528 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5306 -8.5306 -8.5306 -8.5306 -6.9362 -6.9362 -6.9362 -6.9362 -6.5813 -6.5813 -6.5813 -6.5813 -6.3790 -6.3790 -6.3790 -6.3790 2.1046 2.1046 2.1046 2.1046 2.8341 2.8341 2.8341 2.8341 3.2587 3.2587 3.2587 3.2587 4.1856 4.1856 4.1856 4.1856 9.6903 9.6903 9.6903 9.6903 10.0929 10.0929 10.0929 10.0929 k = 0.5000 0.5000 0.2915 ( 6512 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5307 -8.5307 -8.5307 -8.5307 -6.9374 -6.9374 -6.9374 -6.9374 -6.5811 -6.5811 -6.5811 -6.5811 -6.3775 -6.3775 -6.3775 -6.3775 2.1033 2.1033 2.1033 2.1033 2.8320 2.8320 2.8320 2.8320 3.2566 3.2566 3.2566 3.2566 4.1883 4.1883 4.1883 4.1883 9.7307 9.7307 9.7307 9.7307 10.0828 10.0828 10.0828 10.0828 k = 0.5000 0.5000 0.3069 ( 6520 PWs) bands (ev): -21.8461 -21.8461 -21.8461 -21.8461 -8.5307 -8.5307 -8.5307 -8.5307 -6.9378 -6.9378 -6.9378 -6.9378 -6.5810 -6.5810 -6.5810 -6.5810 -6.3770 -6.3770 -6.3770 -6.3770 2.1029 2.1029 2.1029 2.1029 2.8313 2.8313 2.8313 2.8313 3.2559 3.2559 3.2559 3.2559 4.1893 4.1893 4.1893 4.1893 9.7448 9.7448 9.7448 9.7448 10.0793 10.0793 10.0793 10.0793 Writing output data file BaHI.save init_run : 1.23s CPU 0.72s WALL ( 1 calls) electrons : 367.29s CPU 286.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.17s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 367.28s CPU 286.03s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.36s CPU 0.19s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.27s WALL ( 295 calls) cegterg : 325.62s CPU 260.76s WALL ( 454 calls) Called by sum_band: Called by *egterg: h_psi : 198.72s CPU 140.89s WALL ( 7298 calls) s_psi : 6.92s CPU 4.91s WALL ( 7298 calls) g_psi : 0.16s CPU 0.16s WALL ( 6549 calls) cdiaghg : 125.41s CPU 110.20s WALL ( 6844 calls) cegterg:over : 11.74s CPU 9.78s WALL ( 6549 calls) cegterg:upda : 6.80s CPU 5.54s WALL ( 6549 calls) cegterg:last : 3.66s CPU 3.38s WALL ( 1245 calls) cdiaghg:chol : 4.49s CPU 4.05s WALL ( 6844 calls) cdiaghg:inve : 2.17s CPU 1.88s WALL ( 6844 calls) cdiaghg:para : 7.99s CPU 7.46s WALL ( 13688 calls) Called by h_psi: h_psi:vloc : 181.54s CPU 128.55s WALL ( 7298 calls) h_psi:vnl : 16.98s CPU 12.19s WALL ( 7298 calls) add_vuspsi : 9.51s CPU 6.57s WALL ( 7298 calls) General routines calbec : 7.42s CPU 5.59s WALL ( 7298 calls) fft : 0.10s CPU 0.06s WALL ( 19 calls) ffts : 0.03s CPU 0.02s WALL ( 4 calls) fftw : 178.28s CPU 126.21s WALL ( 621836 calls) interpolate : 0.04s CPU 0.02s WALL ( 4 calls) davcio : 0.34s CPU 0.64s WALL ( 590 calls) Parallel routines fft_scatter : 128.59s CPU 95.45s WALL ( 621859 calls) PWSCF : 6m44.94s CPU 5m51.32s WALL This run was terminated on: 20:29:19 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=