Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./NaAl2Sb.save/ file Sb.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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 53 14 4100 3081 448 Max 65 54 15 4107 3106 459 Sum 2335 1921 535 147797 111399 16287 bravais-lattice index = 14 lattice parameter (alat) = 10.2045 a.u. unit-cell volume = 1501.3798 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.204520 celldm(2)= 1.000000 celldm(3)= 1.631481 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.631481 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.612940 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 1.00) Al 3.00 26.98150 Al( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8157407 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8157407 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8157407 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8157407 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8157407 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8157407 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8157407 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8157407 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8157407 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8157407 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8157407 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8157407 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 249 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040161 k( 2) = ( 0.0147059 0.0084904 -0.0000000), wk = 0.0040161 k( 3) = ( 0.0294118 0.0169809 -0.0000000), wk = 0.0040161 k( 4) = ( 0.0441177 0.0254713 -0.0000000), wk = 0.0040161 k( 5) = ( 0.0588235 0.0339618 -0.0000000), wk = 0.0040161 k( 6) = ( 0.0735294 0.0424522 -0.0000000), wk = 0.0040161 k( 7) = ( 0.0882353 0.0509427 -0.0000000), wk = 0.0040161 k( 8) = ( 0.1029412 0.0594331 -0.0000000), wk = 0.0040161 k( 9) = ( 0.1176471 0.0679236 -0.0000000), wk = 0.0040161 k( 10) = ( 0.1323529 0.0764140 -0.0000000), wk = 0.0040161 k( 11) = ( 0.1470588 0.0849044 -0.0000000), wk = 0.0040161 k( 12) = ( 0.1617647 0.0933949 -0.0000000), wk = 0.0040161 k( 13) = ( 0.1764706 0.1018853 -0.0000000), wk = 0.0040161 k( 14) = ( 0.1911765 0.1103758 -0.0000000), wk = 0.0040161 k( 15) = ( 0.2058823 0.1188662 -0.0000000), wk = 0.0040161 k( 16) = ( 0.2205882 0.1273567 -0.0000000), wk = 0.0040161 k( 17) = ( 0.2352941 0.1358471 -0.0000000), wk = 0.0040161 k( 18) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0040161 k( 19) = ( 0.2647059 0.1528280 -0.0000000), wk = 0.0040161 k( 20) = ( 0.2794118 0.1613185 -0.0000000), wk = 0.0040161 k( 21) = ( 0.2941177 0.1698089 -0.0000000), wk = 0.0040161 k( 22) = ( 0.3088235 0.1782993 -0.0000000), wk = 0.0040161 k( 23) = ( 0.3235294 0.1867898 -0.0000000), wk = 0.0040161 k( 24) = ( 0.3382353 0.1952802 -0.0000000), wk = 0.0040161 k( 25) = ( 0.3529412 0.2037707 -0.0000000), wk = 0.0040161 k( 26) = ( 0.3676471 0.2122611 -0.0000000), wk = 0.0040161 k( 27) = ( 0.3823529 0.2207516 -0.0000000), wk = 0.0040161 k( 28) = ( 0.3970588 0.2292420 -0.0000000), wk = 0.0040161 k( 29) = ( 0.4117647 0.2377325 -0.0000000), wk = 0.0040161 k( 30) = ( 0.4264706 0.2462229 -0.0000000), wk = 0.0040161 k( 31) = ( 0.4411765 0.2547134 -0.0000000), wk = 0.0040161 k( 32) = ( 0.4558823 0.2632038 -0.0000000), wk = 0.0040161 k( 33) = ( 0.4705882 0.2716942 -0.0000000), wk = 0.0040161 k( 34) = ( 0.4852941 0.2801847 -0.0000000), wk = 0.0040161 k( 35) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0040161 k( 36) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0040161 k( 37) = ( 0.4916667 0.3031089 -0.0000000), wk = 0.0040161 k( 38) = ( 0.4833333 0.3175426 -0.0000000), wk = 0.0040161 k( 39) = ( 0.4750000 0.3319764 -0.0000000), wk = 0.0040161 k( 40) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0040161 k( 41) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0040161 k( 42) = ( 0.4500000 0.3752777 -0.0000000), wk = 0.0040161 k( 43) = ( 0.4416667 0.3897114 -0.0000000), wk = 0.0040161 k( 44) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0040161 k( 45) = ( 0.4250000 0.4185789 -0.0000000), wk = 0.0040161 k( 46) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0040161 k( 47) = ( 0.4083333 0.4474465 -0.0000000), wk = 0.0040161 k( 48) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0040161 k( 49) = ( 0.3916667 0.4763140 -0.0000000), wk = 0.0040161 k( 50) = ( 0.3833333 0.4907477 -0.0000000), wk = 0.0040161 k( 51) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0040161 k( 52) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0040161 k( 53) = ( 0.3583333 0.5340490 -0.0000000), wk = 0.0040161 k( 54) = ( 0.3500000 0.5484828 -0.0000000), wk = 0.0040161 k( 55) = ( 0.3416667 0.5629165 -0.0000000), wk = 0.0040161 k( 56) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0040161 k( 57) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0040161 k( 58) = ( 0.3247863 0.5625464 -0.0000000), wk = 0.0040161 k( 59) = ( 0.3162393 0.5477426 -0.0000000), wk = 0.0040161 k( 60) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0040161 k( 61) = ( 0.2991453 0.5181349 -0.0000000), wk = 0.0040161 k( 62) = ( 0.2905983 0.5033310 -0.0000000), wk = 0.0040161 k( 63) = ( 0.2820513 0.4885271 -0.0000000), wk = 0.0040161 k( 64) = ( 0.2735043 0.4737233 -0.0000000), wk = 0.0040161 k( 65) = ( 0.2649573 0.4589194 -0.0000000), wk = 0.0040161 k( 66) = ( 0.2564103 0.4441156 -0.0000000), wk = 0.0040161 k( 67) = ( 0.2478633 0.4293117 -0.0000000), wk = 0.0040161 k( 68) = ( 0.2393162 0.4145079 -0.0000000), wk = 0.0040161 k( 69) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0040161 k( 70) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0040161 k( 71) = ( 0.2136752 0.3700963 -0.0000000), wk = 0.0040161 k( 72) = ( 0.2051282 0.3552925 -0.0000000), wk = 0.0040161 k( 73) = ( 0.1965812 0.3404886 -0.0000000), wk = 0.0040161 k( 74) = ( 0.1880342 0.3256848 -0.0000000), wk = 0.0040161 k( 75) = ( 0.1794872 0.3108809 -0.0000000), wk = 0.0040161 k( 76) = ( 0.1709402 0.2960771 -0.0000000), wk = 0.0040161 k( 77) = ( 0.1623932 0.2812732 -0.0000000), wk = 0.0040161 k( 78) = ( 0.1538461 0.2664693 -0.0000000), wk = 0.0040161 k( 79) = ( 0.1452991 0.2516655 -0.0000000), wk = 0.0040161 k( 80) = ( 0.1367521 0.2368617 -0.0000000), wk = 0.0040161 k( 81) = ( 0.1282051 0.2220578 -0.0000000), wk = 0.0040161 k( 82) = ( 0.1196581 0.2072539 -0.0000000), wk = 0.0040161 k( 83) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0040161 k( 84) = ( 0.1025641 0.1776462 -0.0000000), wk = 0.0040161 k( 85) = ( 0.0940171 0.1628424 -0.0000000), wk = 0.0040161 k( 86) = ( 0.0854701 0.1480385 -0.0000000), wk = 0.0040161 k( 87) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0040161 k( 88) = ( 0.0683761 0.1184308 -0.0000000), wk = 0.0040161 k( 89) = ( 0.0598291 0.1036270 -0.0000000), wk = 0.0040161 k( 90) = ( 0.0512821 0.0888231 -0.0000000), wk = 0.0040161 k( 91) = ( 0.0427350 0.0740193 -0.0000000), wk = 0.0040161 k( 92) = ( 0.0341880 0.0592154 -0.0000000), wk = 0.0040161 k( 93) = ( 0.0256410 0.0444116 -0.0000000), wk = 0.0040161 k( 94) = ( 0.0170940 0.0296077 -0.0000000), wk = 0.0040161 k( 95) = ( 0.0085470 0.0148039 -0.0000000), wk = 0.0040161 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040161 k( 97) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040161 k( 98) = ( 0.0000000 0.0000000 0.0170261), wk = 0.0040161 k( 99) = ( 0.0000000 0.0000000 0.0340522), wk = 0.0040161 k( 100) = ( 0.0000000 0.0000000 0.0510783), wk = 0.0040161 k( 101) = ( 0.0000000 0.0000000 0.0681044), wk = 0.0040161 k( 102) = ( 0.0000000 0.0000000 0.0851305), wk = 0.0040161 k( 103) = ( 0.0000000 0.0000000 0.1021566), wk = 0.0040161 k( 104) = ( 0.0000000 0.0000000 0.1191827), wk = 0.0040161 k( 105) = ( 0.0000000 0.0000000 0.1362089), wk = 0.0040161 k( 106) = ( 0.0000000 0.0000000 0.1532350), wk = 0.0040161 k( 107) = ( 0.0000000 0.0000000 0.1702611), wk = 0.0040161 k( 108) = ( 0.0000000 0.0000000 0.1872872), wk = 0.0040161 k( 109) = ( 0.0000000 0.0000000 0.2043133), wk = 0.0040161 k( 110) = ( 0.0000000 0.0000000 0.2213394), wk = 0.0040161 k( 111) = ( 0.0000000 0.0000000 0.2383655), wk = 0.0040161 k( 112) = ( 0.0000000 0.0000000 0.2553916), wk = 0.0040161 k( 113) = ( 0.0000000 0.0000000 0.2724177), wk = 0.0040161 k( 114) = ( 0.0000000 0.0000000 0.2894438), wk = 0.0040161 k( 115) = ( 0.0000000 0.0000000 0.3064699), wk = 0.0040161 k( 116) = ( 0.0000000 0.0000000 0.3064699), wk = 0.0040161 k( 117) = ( 0.0147059 0.0084904 0.3064699), wk = 0.0040161 k( 118) = ( 0.0294118 0.0169809 0.3064699), wk = 0.0040161 k( 119) = ( 0.0441177 0.0254713 0.3064699), wk = 0.0040161 k( 120) = ( 0.0588235 0.0339618 0.3064699), wk = 0.0040161 k( 121) = ( 0.0735294 0.0424522 0.3064699), wk = 0.0040161 k( 122) = ( 0.0882353 0.0509427 0.3064699), wk = 0.0040161 k( 123) = ( 0.1029412 0.0594331 0.3064699), wk = 0.0040161 k( 124) = ( 0.1176471 0.0679236 0.3064699), wk = 0.0040161 k( 125) = ( 0.1323529 0.0764140 0.3064699), wk = 0.0040161 k( 126) = ( 0.1470588 0.0849044 0.3064699), wk = 0.0040161 k( 127) = ( 0.1617647 0.0933949 0.3064699), wk = 0.0040161 k( 128) = ( 0.1764706 0.1018853 0.3064699), wk = 0.0040161 k( 129) = ( 0.1911765 0.1103758 0.3064699), wk = 0.0040161 k( 130) = ( 0.2058823 0.1188662 0.3064699), wk = 0.0040161 k( 131) = ( 0.2205882 0.1273567 0.3064699), wk = 0.0040161 k( 132) = ( 0.2352941 0.1358471 0.3064699), wk = 0.0040161 k( 133) = ( 0.2500000 0.1443376 0.3064699), wk = 0.0040161 k( 134) = ( 0.2647059 0.1528280 0.3064699), wk = 0.0040161 k( 135) = ( 0.2794118 0.1613185 0.3064699), wk = 0.0040161 k( 136) = ( 0.2941177 0.1698089 0.3064699), wk = 0.0040161 k( 137) = ( 0.3088235 0.1782993 0.3064699), wk = 0.0040161 k( 138) = ( 0.3235294 0.1867898 0.3064699), wk = 0.0040161 k( 139) = ( 0.3382353 0.1952802 0.3064699), wk = 0.0040161 k( 140) = ( 0.3529412 0.2037707 0.3064699), wk = 0.0040161 k( 141) = ( 0.3676471 0.2122611 0.3064699), wk = 0.0040161 k( 142) = ( 0.3823529 0.2207516 0.3064699), wk = 0.0040161 k( 143) = ( 0.3970588 0.2292420 0.3064699), wk = 0.0040161 k( 144) = ( 0.4117647 0.2377325 0.3064699), wk = 0.0040161 k( 145) = ( 0.4264706 0.2462229 0.3064699), wk = 0.0040161 k( 146) = ( 0.4411765 0.2547134 0.3064699), wk = 0.0040161 k( 147) = ( 0.4558823 0.2632038 0.3064699), wk = 0.0040161 k( 148) = ( 0.4705882 0.2716942 0.3064699), wk = 0.0040161 k( 149) = ( 0.4852941 0.2801847 0.3064699), wk = 0.0040161 k( 150) = ( 0.5000000 0.2886751 0.3064699), wk = 0.0040161 k( 151) = ( 0.5000000 0.2886751 0.3064699), wk = 0.0040161 k( 152) = ( 0.4916667 0.3031089 0.3064699), wk = 0.0040161 k( 153) = ( 0.4833333 0.3175426 0.3064699), wk = 0.0040161 k( 154) = ( 0.4750000 0.3319764 0.3064699), wk = 0.0040161 k( 155) = ( 0.4666667 0.3464102 0.3064699), wk = 0.0040161 k( 156) = ( 0.4583333 0.3608439 0.3064699), wk = 0.0040161 k( 157) = ( 0.4500000 0.3752777 0.3064699), wk = 0.0040161 k( 158) = ( 0.4416667 0.3897114 0.3064699), wk = 0.0040161 k( 159) = ( 0.4333333 0.4041452 0.3064699), wk = 0.0040161 k( 160) = ( 0.4250000 0.4185789 0.3064699), wk = 0.0040161 k( 161) = ( 0.4166667 0.4330127 0.3064699), wk = 0.0040161 k( 162) = ( 0.4083333 0.4474465 0.3064699), wk = 0.0040161 k( 163) = ( 0.4000000 0.4618802 0.3064699), wk = 0.0040161 k( 164) = ( 0.3916667 0.4763140 0.3064699), wk = 0.0040161 k( 165) = ( 0.3833333 0.4907477 0.3064699), wk = 0.0040161 k( 166) = ( 0.3750000 0.5051815 0.3064699), wk = 0.0040161 k( 167) = ( 0.3666667 0.5196152 0.3064699), wk = 0.0040161 k( 168) = ( 0.3583333 0.5340490 0.3064699), wk = 0.0040161 k( 169) = ( 0.3500000 0.5484828 0.3064699), wk = 0.0040161 k( 170) = ( 0.3416667 0.5629165 0.3064699), wk = 0.0040161 k( 171) = ( 0.3333333 0.5773503 0.3064699), wk = 0.0040161 k( 172) = ( 0.3333333 0.5773503 0.3064699), wk = 0.0040161 k( 173) = ( 0.3247863 0.5625464 0.3064699), wk = 0.0040161 k( 174) = ( 0.3162393 0.5477426 0.3064699), wk = 0.0040161 k( 175) = ( 0.3076923 0.5329387 0.3064699), wk = 0.0040161 k( 176) = ( 0.2991453 0.5181349 0.3064699), wk = 0.0040161 k( 177) = ( 0.2905983 0.5033310 0.3064699), wk = 0.0040161 k( 178) = ( 0.2820513 0.4885271 0.3064699), wk = 0.0040161 k( 179) = ( 0.2735043 0.4737233 0.3064699), wk = 0.0040161 k( 180) = ( 0.2649573 0.4589194 0.3064699), wk = 0.0040161 k( 181) = ( 0.2564103 0.4441156 0.3064699), wk = 0.0040161 k( 182) = ( 0.2478633 0.4293117 0.3064699), wk = 0.0040161 k( 183) = ( 0.2393162 0.4145079 0.3064699), wk = 0.0040161 k( 184) = ( 0.2307692 0.3997040 0.3064699), wk = 0.0040161 k( 185) = ( 0.2222222 0.3849002 0.3064699), wk = 0.0040161 k( 186) = ( 0.2136752 0.3700963 0.3064699), wk = 0.0040161 k( 187) = ( 0.2051282 0.3552925 0.3064699), wk = 0.0040161 k( 188) = ( 0.1965812 0.3404886 0.3064699), wk = 0.0040161 k( 189) = ( 0.1880342 0.3256848 0.3064699), wk = 0.0040161 k( 190) = ( 0.1794872 0.3108809 0.3064699), wk = 0.0040161 k( 191) = ( 0.1709402 0.2960771 0.3064699), wk = 0.0040161 k( 192) = ( 0.1623932 0.2812732 0.3064699), wk = 0.0040161 k( 193) = ( 0.1538461 0.2664693 0.3064699), wk = 0.0040161 k( 194) = ( 0.1452991 0.2516655 0.3064699), wk = 0.0040161 k( 195) = ( 0.1367521 0.2368617 0.3064699), wk = 0.0040161 k( 196) = ( 0.1282051 0.2220578 0.3064699), wk = 0.0040161 k( 197) = ( 0.1196581 0.2072539 0.3064699), wk = 0.0040161 k( 198) = ( 0.1111111 0.1924501 0.3064699), wk = 0.0040161 k( 199) = ( 0.1025641 0.1776462 0.3064699), wk = 0.0040161 k( 200) = ( 0.0940171 0.1628424 0.3064699), wk = 0.0040161 k( 201) = ( 0.0854701 0.1480385 0.3064699), wk = 0.0040161 k( 202) = ( 0.0769231 0.1332347 0.3064699), wk = 0.0040161 k( 203) = ( 0.0683761 0.1184308 0.3064699), wk = 0.0040161 k( 204) = ( 0.0598291 0.1036270 0.3064699), wk = 0.0040161 k( 205) = ( 0.0512821 0.0888231 0.3064699), wk = 0.0040161 k( 206) = ( 0.0427350 0.0740193 0.3064699), wk = 0.0040161 k( 207) = ( 0.0341880 0.0592154 0.3064699), wk = 0.0040161 k( 208) = ( 0.0256410 0.0444116 0.3064699), wk = 0.0040161 k( 209) = ( 0.0170940 0.0296077 0.3064699), wk = 0.0040161 k( 210) = ( 0.0085470 0.0148039 0.3064699), wk = 0.0040161 k( 211) = ( 0.0000000 0.0000000 0.3064699), wk = 0.0040161 k( 212) = ( 0.5000000 0.2886751 0.3064699), wk = 0.0040161 k( 213) = ( 0.5000000 0.2886751 0.2894438), wk = 0.0040161 k( 214) = ( 0.5000000 0.2886751 0.2724177), wk = 0.0040161 k( 215) = ( 0.5000000 0.2886751 0.2553916), wk = 0.0040161 k( 216) = ( 0.5000000 0.2886751 0.2383655), wk = 0.0040161 k( 217) = ( 0.5000000 0.2886751 0.2213394), wk = 0.0040161 k( 218) = ( 0.5000000 0.2886751 0.2043133), wk = 0.0040161 k( 219) = ( 0.5000000 0.2886751 0.1872872), wk = 0.0040161 k( 220) = ( 0.5000000 0.2886751 0.1702611), wk = 0.0040161 k( 221) = ( 0.5000000 0.2886751 0.1532350), wk = 0.0040161 k( 222) = ( 0.5000000 0.2886751 0.1362089), wk = 0.0040161 k( 223) = ( 0.5000000 0.2886751 0.1191827), wk = 0.0040161 k( 224) = ( 0.5000000 0.2886751 0.1021566), wk = 0.0040161 k( 225) = ( 0.5000000 0.2886751 0.0851305), wk = 0.0040161 k( 226) = ( 0.5000000 0.2886751 0.0681044), wk = 0.0040161 k( 227) = ( 0.5000000 0.2886751 0.0510783), wk = 0.0040161 k( 228) = ( 0.5000000 0.2886751 0.0340522), wk = 0.0040161 k( 229) = ( 0.5000000 0.2886751 0.0170261), wk = 0.0040161 k( 230) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0040161 k( 231) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0040161 k( 232) = ( 0.3333333 0.5773503 0.0170261), wk = 0.0040161 k( 233) = ( 0.3333333 0.5773503 0.0340522), wk = 0.0040161 k( 234) = ( 0.3333333 0.5773503 0.0510783), wk = 0.0040161 k( 235) = ( 0.3333333 0.5773503 0.0681044), wk = 0.0040161 k( 236) = ( 0.3333333 0.5773503 0.0851305), wk = 0.0040161 k( 237) = ( 0.3333333 0.5773503 0.1021566), wk = 0.0040161 k( 238) = ( 0.3333333 0.5773503 0.1191827), wk = 0.0040161 k( 239) = ( 0.3333333 0.5773503 0.1362089), wk = 0.0040161 k( 240) = ( 0.3333333 0.5773503 0.1532350), wk = 0.0040161 k( 241) = ( 0.3333333 0.5773503 0.1702611), wk = 0.0040161 k( 242) = ( 0.3333333 0.5773503 0.1872872), wk = 0.0040161 k( 243) = ( 0.3333333 0.5773503 0.2043133), wk = 0.0040161 k( 244) = ( 0.3333333 0.5773503 0.2213394), wk = 0.0040161 k( 245) = ( 0.3333333 0.5773503 0.2383655), wk = 0.0040161 k( 246) = ( 0.3333333 0.5773503 0.2553916), wk = 0.0040161 k( 247) = ( 0.3333333 0.5773503 0.2724177), wk = 0.0040161 k( 248) = ( 0.3333333 0.5773503 0.2894438), wk = 0.0040161 k( 249) = ( 0.3333333 0.5773503 0.3064699), wk = 0.0040161 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040161 k( 2) = ( 0.0147059 0.0000000 0.0000000), wk = 0.0040161 k( 3) = ( 0.0294118 0.0000000 0.0000000), wk = 0.0040161 k( 4) = ( 0.0441177 0.0000000 0.0000000), wk = 0.0040161 k( 5) = ( 0.0588235 0.0000000 -0.0000000), wk = 0.0040161 k( 6) = ( 0.0735294 0.0000000 -0.0000000), wk = 0.0040161 k( 7) = ( 0.0882353 0.0000000 -0.0000000), wk = 0.0040161 k( 8) = ( 0.1029412 0.0000000 0.0000000), wk = 0.0040161 k( 9) = ( 0.1176471 0.0000000 -0.0000000), wk = 0.0040161 k( 10) = ( 0.1323529 0.0000000 0.0000000), wk = 0.0040161 k( 11) = ( 0.1470588 0.0000000 -0.0000000), wk = 0.0040161 k( 12) = ( 0.1617647 0.0000000 0.0000000), wk = 0.0040161 k( 13) = ( 0.1764706 0.0000000 -0.0000000), wk = 0.0040161 k( 14) = ( 0.1911765 -0.0000000 0.0000000), wk = 0.0040161 k( 15) = ( 0.2058823 0.0000000 -0.0000000), wk = 0.0040161 k( 16) = ( 0.2205882 0.0000000 0.0000000), wk = 0.0040161 k( 17) = ( 0.2352941 0.0000000 -0.0000000), wk = 0.0040161 k( 18) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0040161 k( 19) = ( 0.2647059 0.0000000 0.0000000), wk = 0.0040161 k( 20) = ( 0.2794118 -0.0000000 0.0000000), wk = 0.0040161 k( 21) = ( 0.2941177 0.0000000 -0.0000000), wk = 0.0040161 k( 22) = ( 0.3088235 0.0000000 0.0000000), wk = 0.0040161 k( 23) = ( 0.3235294 0.0000000 0.0000000), wk = 0.0040161 k( 24) = ( 0.3382353 0.0000000 0.0000000), wk = 0.0040161 k( 25) = ( 0.3529412 0.0000000 -0.0000000), wk = 0.0040161 k( 26) = ( 0.3676471 0.0000000 0.0000000), wk = 0.0040161 k( 27) = ( 0.3823529 -0.0000000 0.0000000), wk = 0.0040161 k( 28) = ( 0.3970588 0.0000000 0.0000000), wk = 0.0040161 k( 29) = ( 0.4117647 0.0000000 -0.0000000), wk = 0.0040161 k( 30) = ( 0.4264706 0.0000000 -0.0000000), wk = 0.0040161 k( 31) = ( 0.4411765 0.0000000 0.0000000), wk = 0.0040161 k( 32) = ( 0.4558823 0.0000000 -0.0000000), wk = 0.0040161 k( 33) = ( 0.4705882 0.0000000 -0.0000000), wk = 0.0040161 k( 34) = ( 0.4852941 0.0000000 -0.0000000), wk = 0.0040161 k( 35) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0040161 k( 36) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0040161 k( 37) = ( 0.4916667 0.0166667 0.0000000), wk = 0.0040161 k( 38) = ( 0.4833333 0.0333333 -0.0000000), wk = 0.0040161 k( 39) = ( 0.4750000 0.0500000 0.0000000), wk = 0.0040161 k( 40) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0040161 k( 41) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0040161 k( 42) = ( 0.4500000 0.1000000 -0.0000000), wk = 0.0040161 k( 43) = ( 0.4416667 0.1166667 -0.0000000), wk = 0.0040161 k( 44) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0040161 k( 45) = ( 0.4250000 0.1500000 0.0000000), wk = 0.0040161 k( 46) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0040161 k( 47) = ( 0.4083333 0.1833333 -0.0000000), wk = 0.0040161 k( 48) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0040161 k( 49) = ( 0.3916667 0.2166667 -0.0000000), wk = 0.0040161 k( 50) = ( 0.3833333 0.2333333 0.0000000), wk = 0.0040161 k( 51) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0040161 k( 52) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0040161 k( 53) = ( 0.3583333 0.2833333 -0.0000000), wk = 0.0040161 k( 54) = ( 0.3500000 0.3000000 0.0000000), wk = 0.0040161 k( 55) = ( 0.3416667 0.3166667 0.0000000), wk = 0.0040161 k( 56) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0040161 k( 57) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0040161 k( 58) = ( 0.3247863 0.3247863 0.0000000), wk = 0.0040161 k( 59) = ( 0.3162393 0.3162393 0.0000000), wk = 0.0040161 k( 60) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0040161 k( 61) = ( 0.2991453 0.2991453 0.0000000), wk = 0.0040161 k( 62) = ( 0.2905983 0.2905983 0.0000000), wk = 0.0040161 k( 63) = ( 0.2820513 0.2820513 0.0000000), wk = 0.0040161 k( 64) = ( 0.2735043 0.2735043 0.0000000), wk = 0.0040161 k( 65) = ( 0.2649573 0.2649573 0.0000000), wk = 0.0040161 k( 66) = ( 0.2564103 0.2564103 0.0000000), wk = 0.0040161 k( 67) = ( 0.2478633 0.2478633 0.0000000), wk = 0.0040161 k( 68) = ( 0.2393162 0.2393162 0.0000000), wk = 0.0040161 k( 69) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0040161 k( 70) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0040161 k( 71) = ( 0.2136752 0.2136752 0.0000000), wk = 0.0040161 k( 72) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0040161 k( 73) = ( 0.1965812 0.1965812 -0.0000000), wk = 0.0040161 k( 74) = ( 0.1880342 0.1880342 -0.0000000), wk = 0.0040161 k( 75) = ( 0.1794872 0.1794872 0.0000000), wk = 0.0040161 k( 76) = ( 0.1709402 0.1709402 0.0000000), wk = 0.0040161 k( 77) = ( 0.1623932 0.1623932 0.0000000), wk = 0.0040161 k( 78) = ( 0.1538461 0.1538462 0.0000000), wk = 0.0040161 k( 79) = ( 0.1452991 0.1452992 0.0000000), wk = 0.0040161 k( 80) = ( 0.1367521 0.1367521 0.0000000), wk = 0.0040161 k( 81) = ( 0.1282051 0.1282051 0.0000000), wk = 0.0040161 k( 82) = ( 0.1196581 0.1196581 0.0000000), wk = 0.0040161 k( 83) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0040161 k( 84) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0040161 k( 85) = ( 0.0940171 0.0940171 0.0000000), wk = 0.0040161 k( 86) = ( 0.0854701 0.0854701 -0.0000000), wk = 0.0040161 k( 87) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0040161 k( 88) = ( 0.0683761 0.0683761 0.0000000), wk = 0.0040161 k( 89) = ( 0.0598291 0.0598291 0.0000000), wk = 0.0040161 k( 90) = ( 0.0512821 0.0512821 0.0000000), wk = 0.0040161 k( 91) = ( 0.0427350 0.0427350 0.0000000), wk = 0.0040161 k( 92) = ( 0.0341880 0.0341880 0.0000000), wk = 0.0040161 k( 93) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0040161 k( 94) = ( 0.0170940 0.0170940 0.0000000), wk = 0.0040161 k( 95) = ( 0.0085470 0.0085470 0.0000000), wk = 0.0040161 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040161 k( 97) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040161 k( 98) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0040161 k( 99) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0040161 k( 100) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0040161 k( 101) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0040161 k( 102) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0040161 k( 103) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0040161 k( 104) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0040161 k( 105) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0040161 k( 106) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0040161 k( 107) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0040161 k( 108) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0040161 k( 109) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0040161 k( 110) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0040161 k( 111) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0040161 k( 112) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0040161 k( 113) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0040161 k( 114) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0040161 k( 115) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040161 k( 116) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040161 k( 117) = ( 0.0147059 0.0000000 0.5000000), wk = 0.0040161 k( 118) = ( 0.0294118 0.0000000 0.5000000), wk = 0.0040161 k( 119) = ( 0.0441177 0.0000000 0.5000000), wk = 0.0040161 k( 120) = ( 0.0588235 0.0000000 0.5000000), wk = 0.0040161 k( 121) = ( 0.0735294 0.0000000 0.5000000), wk = 0.0040161 k( 122) = ( 0.0882353 0.0000000 0.5000000), wk = 0.0040161 k( 123) = ( 0.1029412 0.0000000 0.5000000), wk = 0.0040161 k( 124) = ( 0.1176471 0.0000000 0.5000000), wk = 0.0040161 k( 125) = ( 0.1323529 0.0000000 0.5000000), wk = 0.0040161 k( 126) = ( 0.1470588 0.0000000 0.5000000), wk = 0.0040161 k( 127) = ( 0.1617647 0.0000000 0.5000000), wk = 0.0040161 k( 128) = ( 0.1764706 0.0000000 0.5000000), wk = 0.0040161 k( 129) = ( 0.1911765 -0.0000000 0.5000000), wk = 0.0040161 k( 130) = ( 0.2058823 0.0000000 0.5000000), wk = 0.0040161 k( 131) = ( 0.2205882 0.0000000 0.5000000), wk = 0.0040161 k( 132) = ( 0.2352941 0.0000000 0.5000000), wk = 0.0040161 k( 133) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0040161 k( 134) = ( 0.2647059 0.0000000 0.5000000), wk = 0.0040161 k( 135) = ( 0.2794118 -0.0000000 0.5000000), wk = 0.0040161 k( 136) = ( 0.2941177 0.0000000 0.5000000), wk = 0.0040161 k( 137) = ( 0.3088235 0.0000000 0.5000000), wk = 0.0040161 k( 138) = ( 0.3235294 0.0000000 0.5000000), wk = 0.0040161 k( 139) = ( 0.3382353 0.0000000 0.5000000), wk = 0.0040161 k( 140) = ( 0.3529412 0.0000000 0.5000000), wk = 0.0040161 k( 141) = ( 0.3676471 0.0000000 0.5000000), wk = 0.0040161 k( 142) = ( 0.3823529 -0.0000000 0.5000000), wk = 0.0040161 k( 143) = ( 0.3970588 0.0000000 0.5000000), wk = 0.0040161 k( 144) = ( 0.4117647 0.0000000 0.5000000), wk = 0.0040161 k( 145) = ( 0.4264706 0.0000000 0.5000000), wk = 0.0040161 k( 146) = ( 0.4411765 0.0000000 0.5000000), wk = 0.0040161 k( 147) = ( 0.4558823 0.0000000 0.5000000), wk = 0.0040161 k( 148) = ( 0.4705882 0.0000000 0.5000000), wk = 0.0040161 k( 149) = ( 0.4852941 0.0000000 0.5000000), wk = 0.0040161 k( 150) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040161 k( 151) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040161 k( 152) = ( 0.4916667 0.0166667 0.5000000), wk = 0.0040161 k( 153) = ( 0.4833333 0.0333333 0.5000000), wk = 0.0040161 k( 154) = ( 0.4750000 0.0500000 0.5000000), wk = 0.0040161 k( 155) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0040161 k( 156) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0040161 k( 157) = ( 0.4500000 0.1000000 0.5000000), wk = 0.0040161 k( 158) = ( 0.4416667 0.1166667 0.5000000), wk = 0.0040161 k( 159) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0040161 k( 160) = ( 0.4250000 0.1500000 0.5000000), wk = 0.0040161 k( 161) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0040161 k( 162) = ( 0.4083333 0.1833333 0.5000000), wk = 0.0040161 k( 163) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0040161 k( 164) = ( 0.3916667 0.2166667 0.5000000), wk = 0.0040161 k( 165) = ( 0.3833333 0.2333333 0.5000000), wk = 0.0040161 k( 166) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0040161 k( 167) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0040161 k( 168) = ( 0.3583333 0.2833333 0.5000000), wk = 0.0040161 k( 169) = ( 0.3500000 0.3000000 0.5000000), wk = 0.0040161 k( 170) = ( 0.3416667 0.3166667 0.5000000), wk = 0.0040161 k( 171) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0040161 k( 172) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0040161 k( 173) = ( 0.3247863 0.3247863 0.5000000), wk = 0.0040161 k( 174) = ( 0.3162393 0.3162393 0.5000000), wk = 0.0040161 k( 175) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0040161 k( 176) = ( 0.2991453 0.2991453 0.5000000), wk = 0.0040161 k( 177) = ( 0.2905983 0.2905983 0.5000000), wk = 0.0040161 k( 178) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0040161 k( 179) = ( 0.2735043 0.2735043 0.5000000), wk = 0.0040161 k( 180) = ( 0.2649573 0.2649573 0.5000000), wk = 0.0040161 k( 181) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0040161 k( 182) = ( 0.2478633 0.2478633 0.5000000), wk = 0.0040161 k( 183) = ( 0.2393162 0.2393162 0.5000000), wk = 0.0040161 k( 184) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0040161 k( 185) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0040161 k( 186) = ( 0.2136752 0.2136752 0.5000000), wk = 0.0040161 k( 187) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0040161 k( 188) = ( 0.1965812 0.1965812 0.5000000), wk = 0.0040161 k( 189) = ( 0.1880342 0.1880342 0.5000000), wk = 0.0040161 k( 190) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0040161 k( 191) = ( 0.1709402 0.1709402 0.5000000), wk = 0.0040161 k( 192) = ( 0.1623932 0.1623932 0.5000000), wk = 0.0040161 k( 193) = ( 0.1538461 0.1538462 0.5000000), wk = 0.0040161 k( 194) = ( 0.1452991 0.1452992 0.5000000), wk = 0.0040161 k( 195) = ( 0.1367521 0.1367521 0.5000000), wk = 0.0040161 k( 196) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0040161 k( 197) = ( 0.1196581 0.1196581 0.5000000), wk = 0.0040161 k( 198) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0040161 k( 199) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0040161 k( 200) = ( 0.0940171 0.0940171 0.5000000), wk = 0.0040161 k( 201) = ( 0.0854701 0.0854701 0.5000000), wk = 0.0040161 k( 202) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0040161 k( 203) = ( 0.0683761 0.0683761 0.5000000), wk = 0.0040161 k( 204) = ( 0.0598291 0.0598291 0.5000000), wk = 0.0040161 k( 205) = ( 0.0512821 0.0512821 0.5000000), wk = 0.0040161 k( 206) = ( 0.0427350 0.0427350 0.5000000), wk = 0.0040161 k( 207) = ( 0.0341880 0.0341880 0.5000000), wk = 0.0040161 k( 208) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0040161 k( 209) = ( 0.0170940 0.0170940 0.5000000), wk = 0.0040161 k( 210) = ( 0.0085470 0.0085470 0.5000000), wk = 0.0040161 k( 211) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040161 k( 212) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040161 k( 213) = ( 0.5000000 0.0000000 0.4722222), wk = 0.0040161 k( 214) = ( 0.5000000 0.0000000 0.4444444), wk = 0.0040161 k( 215) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0040161 k( 216) = ( 0.5000000 0.0000000 0.3888889), wk = 0.0040161 k( 217) = ( 0.5000000 0.0000000 0.3611111), wk = 0.0040161 k( 218) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0040161 k( 219) = ( 0.5000000 0.0000000 0.3055556), wk = 0.0040161 k( 220) = ( 0.5000000 0.0000000 0.2777778), wk = 0.0040161 k( 221) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0040161 k( 222) = ( 0.5000000 0.0000000 0.2222222), wk = 0.0040161 k( 223) = ( 0.5000000 0.0000000 0.1944444), wk = 0.0040161 k( 224) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0040161 k( 225) = ( 0.5000000 0.0000000 0.1388889), wk = 0.0040161 k( 226) = ( 0.5000000 0.0000000 0.1111111), wk = 0.0040161 k( 227) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0040161 k( 228) = ( 0.5000000 0.0000000 0.0555556), wk = 0.0040161 k( 229) = ( 0.5000000 0.0000000 0.0277778), wk = 0.0040161 k( 230) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0040161 k( 231) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0040161 k( 232) = ( 0.3333333 0.3333333 0.0277778), wk = 0.0040161 k( 233) = ( 0.3333333 0.3333333 0.0555556), wk = 0.0040161 k( 234) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0040161 k( 235) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0040161 k( 236) = ( 0.3333333 0.3333333 0.1388889), wk = 0.0040161 k( 237) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0040161 k( 238) = ( 0.3333333 0.3333333 0.1944444), wk = 0.0040161 k( 239) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0040161 k( 240) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0040161 k( 241) = ( 0.3333333 0.3333333 0.2777778), wk = 0.0040161 k( 242) = ( 0.3333333 0.3333333 0.3055556), wk = 0.0040161 k( 243) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0040161 k( 244) = ( 0.3333333 0.3333333 0.3611111), wk = 0.0040161 k( 245) = ( 0.3333333 0.3333333 0.3888889), wk = 0.0040161 k( 246) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0040161 k( 247) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0040161 k( 248) = ( 0.3333333 0.3333333 0.4722222), wk = 0.0040161 k( 249) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0040161 Dense grid: 147797 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 111399 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 808, 48) NL pseudopotentials 1.43 Mb ( 404, 232) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4107) G-vector shells 0.01 Mb ( 1795) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.37 Mb ( 808, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.34 Mb ( 232, 2, 48) The potential is recalculated from file : ./NaAl2Sb.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.5 secs Computing kpt #: 2 total cpu time spent up to now is 4.4 secs Computing kpt #: 3 total cpu time spent up to now is 5.2 secs Computing kpt #: 4 total cpu time spent up to now is 6.1 secs Computing kpt #: 5 total cpu time spent up to now is 6.9 secs Computing kpt #: 6 total cpu time spent up to now is 7.8 secs Computing kpt #: 7 total cpu time spent up to now is 8.7 secs Computing kpt #: 8 total cpu time spent up to now is 9.5 secs Computing kpt #: 9 total cpu time spent up to now is 10.4 secs Computing kpt #: 10 total cpu time spent up to now is 11.3 secs Computing kpt #: 11 total cpu time spent up to now is 12.3 secs Computing kpt #: 12 total cpu time spent up to now is 13.2 secs Computing kpt #: 13 total cpu time spent up to now is 14.2 secs Computing kpt #: 14 total cpu time spent up to now is 15.3 secs Computing kpt #: 15 total cpu time spent up to now is 16.5 secs Computing kpt #: 16 total cpu time spent up to now is 17.6 secs Computing kpt #: 17 total cpu time spent up to now is 18.7 secs Computing kpt #: 18 total cpu time spent up to now is 19.7 secs Computing kpt #: 19 total cpu time spent up to now is 20.7 secs Computing kpt #: 20 total cpu time spent up to now is 21.7 secs Computing kpt #: 21 total cpu time spent up to now is 22.6 secs Computing kpt #: 22 total cpu time spent up to now is 23.6 secs Computing kpt #: 23 total cpu time spent up to now is 24.6 secs Computing kpt #: 24 total cpu time spent up to now is 25.5 secs Computing kpt #: 25 total cpu time spent up to now is 26.5 secs Computing kpt #: 26 total cpu time spent up to now is 27.4 secs Computing kpt #: 27 total cpu time spent up to now is 28.3 secs Computing kpt #: 28 total cpu time spent up to now is 29.2 secs Computing kpt #: 29 total cpu time spent up to now is 30.0 secs Computing kpt #: 30 total cpu time spent up to now is 30.9 secs Computing kpt #: 31 total cpu time spent up to now is 31.8 secs Computing kpt #: 32 total cpu time spent up to now is 32.6 secs Computing kpt #: 33 total cpu time spent up to now is 33.5 secs Computing kpt #: 34 total cpu time spent up to now is 34.3 secs Computing kpt #: 35 total cpu time spent up to now is 35.3 secs Computing kpt #: 36 total cpu time spent up to now is 36.1 secs Computing kpt #: 37 total cpu time spent up to now is 37.0 secs Computing kpt #: 38 total cpu time spent up to now is 37.8 secs Computing kpt #: 39 total cpu time spent up to now is 38.7 secs Computing kpt #: 40 total cpu time spent up to now is 39.5 secs Computing kpt #: 41 total cpu time spent up to now is 40.4 secs Computing kpt #: 42 total cpu time spent up to now is 41.3 secs Computing kpt #: 43 total cpu time spent up to now is 42.1 secs Computing kpt #: 44 total cpu time spent up to now is 43.0 secs Computing kpt #: 45 total cpu time spent up to now is 43.9 secs Computing kpt #: 46 total cpu time spent up to now is 44.8 secs Computing kpt #: 47 total cpu time spent up to now is 45.6 secs Computing kpt #: 48 total cpu time spent up to now is 46.6 secs Computing kpt #: 49 total cpu time spent up to now is 47.7 secs Computing kpt #: 50 total cpu time spent up to now is 48.6 secs Computing kpt #: 51 total cpu time spent up to now is 49.6 secs Computing kpt #: 52 total cpu time spent up to now is 50.4 secs Computing kpt #: 53 total cpu time spent up to now is 51.3 secs Computing kpt #: 54 total cpu time spent up to now is 52.2 secs Computing kpt #: 55 total cpu time spent up to now is 53.1 secs Computing kpt #: 56 total cpu time spent up to now is 54.2 secs Computing kpt #: 57 total cpu time spent up to now is 55.3 secs Computing kpt #: 58 total cpu time spent up to now is 56.2 secs Computing kpt #: 59 total cpu time spent up to now is 57.1 secs Computing kpt #: 60 total cpu time spent up to now is 58.0 secs Computing kpt #: 61 total cpu time spent up to now is 58.9 secs Computing kpt #: 62 total cpu time spent up to now is 59.8 secs Computing kpt #: 63 total cpu time spent up to now is 60.7 secs Computing kpt #: 64 total cpu time spent up to now is 61.6 secs Computing kpt #: 65 total cpu time spent up to now is 62.5 secs Computing kpt #: 66 total cpu time spent up to now is 63.4 secs Computing kpt #: 67 total cpu time spent up to now is 64.2 secs Computing kpt #: 68 total cpu time spent up to now is 65.1 secs Computing kpt #: 69 total cpu time spent up to now is 66.0 secs Computing kpt #: 70 total cpu time spent up to now is 66.9 secs Computing kpt #: 71 total cpu time spent up to now is 67.8 secs Computing kpt #: 72 total cpu time spent up to now is 68.7 secs Computing kpt #: 73 total cpu time spent up to now is 69.6 secs Computing kpt #: 74 total cpu time spent up to now is 70.6 secs Computing kpt #: 75 total cpu time spent up to now is 71.5 secs Computing kpt #: 76 total cpu time spent up to now is 72.5 secs Computing kpt #: 77 total cpu time spent up to now is 73.4 secs Computing kpt #: 78 total cpu time spent up to now is 74.4 secs Computing kpt #: 79 total cpu time spent up to now is 75.3 secs Computing kpt #: 80 total cpu time spent up to now is 76.3 secs Computing kpt #: 81 total cpu time spent up to now is 77.3 secs Computing kpt #: 82 total cpu time spent up to now is 78.4 secs Computing kpt #: 83 total cpu time spent up to now is 79.5 secs Computing kpt #: 84 total cpu time spent up to now is 80.6 secs Computing kpt #: 85 total cpu time spent up to now is 81.7 secs Computing kpt #: 86 total cpu time spent up to now is 82.6 secs Computing kpt #: 87 total cpu time spent up to now is 83.6 secs Computing kpt #: 88 total cpu time spent up to now is 84.5 secs Computing kpt #: 89 total cpu time spent up to now is 85.3 secs Computing kpt #: 90 total cpu time spent up to now is 86.2 secs Computing kpt #: 91 total cpu time spent up to now is 87.1 secs Computing kpt #: 92 total cpu time spent up to now is 88.0 secs Computing kpt #: 93 total cpu time spent up to now is 88.8 secs Computing kpt #: 94 total cpu time spent up to now is 89.7 secs Computing kpt #: 95 total cpu time spent up to now is 90.5 secs Computing kpt #: 96 total cpu time spent up to now is 91.3 secs Computing kpt #: 97 total cpu time spent up to now is 92.2 secs Computing kpt #: 98 total cpu time spent up to now is 93.0 secs Computing kpt #: 99 total cpu time spent up to now is 93.9 secs Computing kpt #: 100 total cpu time spent up to now is 94.7 secs Computing kpt #: 101 total cpu time spent up to now is 95.6 secs Computing kpt #: 102 total cpu time spent up to now is 96.5 secs Computing kpt #: 103 total cpu time spent up to now is 97.4 secs Computing kpt #: 104 total cpu time spent up to now is 98.5 secs Computing kpt #: 105 total cpu time spent up to now is 100.1 secs Computing kpt #: 106 total cpu time spent up to now is 101.6 secs Computing kpt #: 107 total cpu time spent up to now is 103.2 secs Computing kpt #: 108 total cpu time spent up to now is 104.6 secs Computing kpt #: 109 total cpu time spent up to now is 105.7 secs Computing kpt #: 110 total cpu time spent up to now is 106.6 secs Computing kpt #: 111 total cpu time spent up to now is 107.6 secs Computing kpt #: 112 total cpu time spent up to now is 108.5 secs Computing kpt #: 113 total cpu time spent up to now is 109.4 secs Computing kpt #: 114 total cpu time spent up to now is 110.3 secs Computing kpt #: 115 total cpu time spent up to now is 111.3 secs Computing kpt #: 116 total cpu time spent up to now is 112.2 secs Computing kpt #: 117 total cpu time spent up to now is 113.1 secs Computing kpt #: 118 total cpu time spent up to now is 114.0 secs Computing kpt #: 119 total cpu time spent up to now is 115.0 secs Computing kpt #: 120 total cpu time spent up to now is 115.9 secs Computing kpt #: 121 total cpu time spent up to now is 116.8 secs Computing kpt #: 122 total cpu time spent up to now is 117.7 secs Computing kpt #: 123 total cpu time spent up to now is 118.7 secs Computing kpt #: 124 total cpu time spent up to now is 119.6 secs Computing kpt #: 125 total cpu time spent up to now is 120.5 secs Computing kpt #: 126 total cpu time spent up to now is 121.5 secs Computing kpt #: 127 total cpu time spent up to now is 122.4 secs Computing kpt #: 128 total cpu time spent up to now is 123.4 secs Computing kpt #: 129 total cpu time spent up to now is 124.3 secs Computing kpt #: 130 total cpu time spent up to now is 125.2 secs Computing kpt #: 131 total cpu time spent up to now is 126.2 secs Computing kpt #: 132 total cpu time spent up to now is 127.1 secs Computing kpt #: 133 total cpu time spent up to now is 128.0 secs Computing kpt #: 134 total cpu time spent up to now is 129.0 secs Computing kpt #: 135 total cpu time spent up to now is 129.9 secs Computing kpt #: 136 total cpu time spent up to now is 130.8 secs Computing kpt #: 137 total cpu time spent up to now is 131.8 secs Computing kpt #: 138 total cpu time spent up to now is 132.7 secs Computing kpt #: 139 total cpu time spent up to now is 133.7 secs Computing kpt #: 140 total cpu time spent up to now is 134.6 secs Computing kpt #: 141 total cpu time spent up to now is 135.6 secs Computing kpt #: 142 total cpu time spent up to now is 136.5 secs Computing kpt #: 143 total cpu time spent up to now is 137.5 secs Computing kpt #: 144 total cpu time spent up to now is 138.5 secs Computing kpt #: 145 total cpu time spent up to now is 139.5 secs Computing kpt #: 146 total cpu time spent up to now is 140.4 secs Computing kpt #: 147 total cpu time spent up to now is 141.4 secs Computing kpt #: 148 total cpu time spent up to now is 142.3 secs Computing kpt #: 149 total cpu time spent up to now is 143.3 secs Computing kpt #: 150 total cpu time spent up to now is 144.2 secs Computing kpt #: 151 total cpu time spent up to now is 145.1 secs Computing kpt #: 152 total cpu time spent up to now is 146.1 secs Computing kpt #: 153 total cpu time spent up to now is 147.1 secs Computing kpt #: 154 total cpu time spent up to now is 148.0 secs Computing kpt #: 155 total cpu time spent up to now is 149.0 secs Computing kpt #: 156 total cpu time spent up to now is 150.0 secs Computing kpt #: 157 total cpu time spent up to now is 151.0 secs Computing kpt #: 158 total cpu time spent up to now is 151.9 secs Computing kpt #: 159 total cpu time spent up to now is 152.9 secs Computing kpt #: 160 total cpu time spent up to now is 153.8 secs Computing kpt #: 161 total cpu time spent up to now is 154.7 secs Computing kpt #: 162 total cpu time spent up to now is 155.6 secs Computing kpt #: 163 total cpu time spent up to now is 156.5 secs Computing kpt #: 164 total cpu time spent up to now is 157.4 secs Computing kpt #: 165 total cpu time spent up to now is 158.3 secs Computing kpt #: 166 total cpu time spent up to now is 159.1 secs Computing kpt #: 167 total cpu time spent up to now is 160.0 secs Computing kpt #: 168 total cpu time spent up to now is 160.8 secs Computing kpt #: 169 total cpu time spent up to now is 161.7 secs Computing kpt #: 170 total cpu time spent up to now is 162.5 secs Computing kpt #: 171 total cpu time spent up to now is 163.3 secs Computing kpt #: 172 total cpu time spent up to now is 164.2 secs Computing kpt #: 173 total cpu time spent up to now is 165.0 secs Computing kpt #: 174 total cpu time spent up to now is 165.8 secs Computing kpt #: 175 total cpu time spent up to now is 166.7 secs Computing kpt #: 176 total cpu time spent up to now is 167.6 secs Computing kpt #: 177 total cpu time spent up to now is 168.4 secs Computing kpt #: 178 total cpu time spent up to now is 169.3 secs Computing kpt #: 179 total cpu time spent up to now is 170.2 secs Computing kpt #: 180 total cpu time spent up to now is 171.1 secs Computing kpt #: 181 total cpu time spent up to now is 171.9 secs Computing kpt #: 182 total cpu time spent up to now is 172.8 secs Computing kpt #: 183 total cpu time spent up to now is 173.7 secs Computing kpt #: 184 total cpu time spent up to now is 174.6 secs Computing kpt #: 185 total cpu time spent up to now is 175.5 secs Computing kpt #: 186 total cpu time spent up to now is 176.3 secs Computing kpt #: 187 total cpu time spent up to now is 177.2 secs Computing kpt #: 188 total cpu time spent up to now is 178.1 secs Computing kpt #: 189 total cpu time spent up to now is 179.0 secs Computing kpt #: 190 total cpu time spent up to now is 179.9 secs Computing kpt #: 191 total cpu time spent up to now is 180.8 secs Computing kpt #: 192 total cpu time spent up to now is 181.7 secs Computing kpt #: 193 total cpu time spent up to now is 182.6 secs Computing kpt #: 194 total cpu time spent up to now is 183.5 secs Computing kpt #: 195 total cpu time spent up to now is 184.4 secs Computing kpt #: 196 total cpu time spent up to now is 185.3 secs Computing kpt #: 197 total cpu time spent up to now is 186.2 secs Computing kpt #: 198 total cpu time spent up to now is 187.2 secs Computing kpt #: 199 total cpu time spent up to now is 188.1 secs Computing kpt #: 200 total cpu time spent up to now is 189.1 secs Computing kpt #: 201 total cpu time spent up to now is 190.0 secs Computing kpt #: 202 total cpu time spent up to now is 190.9 secs Computing kpt #: 203 total cpu time spent up to now is 191.9 secs Computing kpt #: 204 total cpu time spent up to now is 192.8 secs Computing kpt #: 205 total cpu time spent up to now is 193.8 secs Computing kpt #: 206 total cpu time spent up to now is 194.7 secs Computing kpt #: 207 total cpu time spent up to now is 195.6 secs Computing kpt #: 208 total cpu time spent up to now is 196.5 secs Computing kpt #: 209 total cpu time spent up to now is 197.5 secs Computing kpt #: 210 total cpu time spent up to now is 198.4 secs Computing kpt #: 211 total cpu time spent up to now is 199.3 secs Computing kpt #: 212 total cpu time spent up to now is 200.2 secs Computing kpt #: 213 total cpu time spent up to now is 201.2 secs Computing kpt #: 214 total cpu time spent up to now is 202.1 secs Computing kpt #: 215 total cpu time spent up to now is 203.1 secs Computing kpt #: 216 total cpu time spent up to now is 204.0 secs Computing kpt #: 217 total cpu time spent up to now is 205.1 secs Computing kpt #: 218 total cpu time spent up to now is 206.3 secs Computing kpt #: 219 total cpu time spent up to now is 207.4 secs Computing kpt #: 220 total cpu time spent up to now is 208.6 secs Computing kpt #: 221 total cpu time spent up to now is 209.7 secs Computing kpt #: 222 total cpu time spent up to now is 210.6 secs Computing kpt #: 223 total cpu time spent up to now is 211.6 secs Computing kpt #: 224 total cpu time spent up to now is 212.5 secs Computing kpt #: 225 total cpu time spent up to now is 213.4 secs Computing kpt #: 226 total cpu time spent up to now is 214.2 secs Computing kpt #: 227 total cpu time spent up to now is 215.1 secs Computing kpt #: 228 total cpu time spent up to now is 216.0 secs Computing kpt #: 229 total cpu time spent up to now is 216.9 secs Computing kpt #: 230 total cpu time spent up to now is 217.7 secs Computing kpt #: 231 total cpu time spent up to now is 218.6 secs Computing kpt #: 232 total cpu time spent up to now is 219.5 secs Computing kpt #: 233 total cpu time spent up to now is 220.5 secs Computing kpt #: 234 total cpu time spent up to now is 221.5 secs Computing kpt #: 235 total cpu time spent up to now is 222.6 secs Computing kpt #: 236 total cpu time spent up to now is 223.7 secs Computing kpt #: 237 total cpu time spent up to now is 224.8 secs Computing kpt #: 238 total cpu time spent up to now is 225.8 secs Computing kpt #: 239 total cpu time spent up to now is 226.7 secs Computing kpt #: 240 total cpu time spent up to now is 227.6 secs Computing kpt #: 241 total cpu time spent up to now is 228.5 secs Computing kpt #: 242 total cpu time spent up to now is 229.3 secs Computing kpt #: 243 total cpu time spent up to now is 230.2 secs Computing kpt #: 244 total cpu time spent up to now is 231.1 secs Computing kpt #: 245 total cpu time spent up to now is 231.9 secs Computing kpt #: 246 total cpu time spent up to now is 232.8 secs Computing kpt #: 247 total cpu time spent up to now is 233.6 secs Computing kpt #: 248 total cpu time spent up to now is 234.5 secs Computing kpt #: 249 total cpu time spent up to now is 235.3 secs ethr = 2.50E-08, avg # of iterations = 16.8 total cpu time spent up to now is 235.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 13909 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2538 -20.2538 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.7009 -5.7009 -4.9142 -4.9142 -2.1573 -2.1573 0.2563 0.2563 0.2631 0.2631 1.7914 1.7914 1.8095 1.8095 2.0310 2.0310 2.8868 2.8868 3.2080 3.2080 3.4764 3.4764 3.6600 3.6600 4.5357 4.5357 4.5512 4.5512 4.8047 4.8047 4.8088 4.8088 k = 0.0147 0.0085-0.0000 ( 13909 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2538 -20.2538 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.7001 -5.7001 -4.9138 -4.9138 -2.1561 -2.1561 0.2488 0.2488 0.2596 0.2596 1.7880 1.7880 1.8123 1.8123 2.0332 2.0332 2.8866 2.8866 3.2061 3.2061 3.4727 3.4727 3.6641 3.6641 4.5363 4.5363 4.5545 4.5545 4.8036 4.8036 4.8109 4.8109 k = 0.0294 0.0170-0.0000 ( 13923 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2538 -20.2538 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6975 -5.6975 -4.9127 -4.9127 -2.1524 -2.1524 0.2266 0.2266 0.2490 0.2490 1.7778 1.7778 1.8193 1.8193 2.0406 2.0406 2.8859 2.8859 3.2009 3.2009 3.4623 3.4623 3.6763 3.6763 4.5305 4.5305 4.5714 4.5714 4.7970 4.7970 4.8213 4.8213 k = 0.0441 0.0255-0.0000 ( 13933 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2539 -20.2539 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6933 -5.6933 -4.9108 -4.9108 -2.1462 -2.1462 0.1911 0.1911 0.2316 0.2316 1.7609 1.7609 1.8268 1.8268 2.0557 2.0557 2.8847 2.8847 3.1928 3.1928 3.4467 3.4467 3.6954 3.6954 4.5172 4.5172 4.6014 4.6014 4.7864 4.7864 4.8393 4.8393 k = 0.0588 0.0340-0.0000 ( 13931 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2539 -20.2539 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6874 -5.6874 -4.9082 -4.9082 -2.1376 -2.1376 0.1440 0.1440 0.2077 0.2077 1.7373 1.7373 1.8302 1.8302 2.0807 2.0807 2.8831 2.8831 3.1825 3.1825 3.4277 3.4277 3.7204 3.7204 4.4986 4.4986 4.6403 4.6403 4.7736 4.7736 4.8647 4.8647 k = 0.0735 0.0425-0.0000 ( 13941 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2539 -20.2539 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6799 -5.6799 -4.9048 -4.9048 -2.1265 -2.1265 0.0875 0.0875 0.1776 0.1776 1.7071 1.7071 1.8267 1.8267 2.1163 2.1163 2.8812 2.8812 3.1709 3.1709 3.4076 3.4076 3.7497 3.7497 4.4754 4.4754 4.6849 4.6849 4.7605 4.7605 4.8974 4.8974 k = 0.0882 0.0509-0.0000 ( 13935 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2539 -20.2539 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6707 -5.6707 -4.9009 -4.9009 -2.1131 -2.1131 0.0236 0.0236 0.1418 0.1418 1.6704 1.6704 1.8160 1.8160 2.1607 2.1607 2.8790 2.8790 3.1587 3.1587 3.3881 3.3881 3.7821 3.7821 4.4486 4.4486 4.7318 4.7318 4.7488 4.7488 4.9373 4.9373 k = 0.1029 0.0594-0.0000 ( 13937 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2539 -20.2539 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6599 -5.6599 -4.8963 -4.8963 -2.0972 -2.0972 -0.0460 -0.0460 0.1010 0.1010 1.6273 1.6273 1.7990 1.7990 2.2105 2.2105 2.8765 2.8765 3.1465 3.1465 3.3706 3.3706 3.8165 3.8165 4.4186 4.4186 4.7402 4.7402 4.7783 4.7783 4.9844 4.9844 k = 0.1176 0.0679-0.0000 ( 13927 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4311 -20.4311 -20.2539 -20.2539 -20.2538 -20.2538 -20.2536 -20.2536 -20.2517 -20.2517 -5.6476 -5.6476 -4.8912 -4.8912 -2.0789 -2.0789 -0.1196 -0.1196 0.0556 0.0556 1.5780 1.5780 1.7771 1.7771 2.2624 2.2624 2.8736 2.8736 3.1351 3.1351 3.3560 3.3560 3.8522 3.8522 4.3863 4.3863 4.7365 4.7365 4.8213 4.8213 5.0386 5.0386 k = 0.1324 0.0764-0.0000 ( 13937 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4311 -20.4311 -20.2539 -20.2539 -20.2538 -20.2538 -20.2537 -20.2537 -20.2517 -20.2517 -5.6337 -5.6337 -4.8856 -4.8856 -2.0582 -2.0582 -0.1961 -0.1961 0.0062 0.0062 1.5229 1.5229 1.7517 1.7517 2.3135 2.3135 2.8699 2.8699 3.1252 3.1252 3.3450 3.3450 3.8886 3.8886 4.3523 4.3523 4.7385 4.7385 4.8587 4.8587 5.0996 5.0996 k = 0.1471 0.0849-0.0000 ( 13945 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4311 -20.4311 -20.2539 -20.2539 -20.2538 -20.2538 -20.2537 -20.2537 -20.2517 -20.2517 -5.6184 -5.6184 -4.8796 -4.8796 -2.0352 -2.0352 -0.2742 -0.2742 -0.0466 -0.0466 1.4624 1.4624 1.7237 1.7237 2.3614 2.3614 2.8652 2.8652 3.1174 3.1174 3.3379 3.3379 3.9258 3.9258 4.3170 4.3170 4.7470 4.7470 4.8885 4.8885 5.1671 5.1671 k = 0.1618 0.0934-0.0000 ( 13927 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4311 -20.4311 -20.2540 -20.2540 -20.2537 -20.2537 -20.2537 -20.2537 -20.2517 -20.2517 -5.6016 -5.6016 -4.8732 -4.8732 -2.0099 -2.0099 -0.3531 -0.3531 -0.1022 -0.1022 1.3968 1.3968 1.6940 1.6940 2.4042 2.4042 2.8590 2.8590 3.1121 3.1121 3.3348 3.3348 3.9637 3.9637 4.2810 4.2810 4.7623 4.7623 4.9097 4.9097 5.2407 5.2407 k = 0.1765 0.1019-0.0000 ( 13933 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2540 -20.2540 -20.2538 -20.2538 -20.2537 -20.2537 -20.2517 -20.2517 -5.5835 -5.5835 -4.8666 -4.8666 -1.9823 -1.9823 -0.4320 -0.4320 -0.1600 -0.1600 1.3268 1.3268 1.6631 1.6631 2.4405 2.4405 2.8509 2.8509 3.1097 3.1097 3.3356 3.3356 4.0026 4.0026 4.2447 4.2447 4.7846 4.7846 4.9219 4.9219 5.3200 5.3200 k = 0.1912 0.1104-0.0000 ( 13913 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4311 -20.4311 -20.2540 -20.2540 -20.2538 -20.2538 -20.2537 -20.2537 -20.2517 -20.2517 -5.5641 -5.5641 -4.8599 -4.8599 -1.9524 -1.9524 -0.5103 -0.5103 -0.2195 -0.2195 1.2529 1.2529 1.6316 1.6316 2.4697 2.4697 2.8408 2.8408 3.1103 3.1103 3.3402 3.3402 4.0424 4.0424 4.2085 4.2085 4.8141 4.8141 4.9256 4.9256 5.4043 5.4043 k = 0.2059 0.1189-0.0000 ( 13921 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2540 -20.2540 -20.2538 -20.2538 -20.2537 -20.2537 -20.2517 -20.2517 -5.5435 -5.5435 -4.8532 -4.8532 -1.9204 -1.9204 -0.5874 -0.5874 -0.2802 -0.2802 1.1758 1.1758 1.5999 1.5999 2.4914 2.4914 2.8284 2.8284 3.1136 3.1136 3.3484 3.3484 4.0825 4.0825 4.1727 4.1727 4.8512 4.8512 4.9217 4.9217 5.4926 5.4926 k = 0.2206 0.1274-0.0000 ( 13927 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2540 -20.2540 -20.2538 -20.2538 -20.2537 -20.2537 -20.2518 -20.2518 -5.5217 -5.5217 -4.8466 -4.8466 -1.8863 -1.8863 -0.6628 -0.6628 -0.3416 -0.3416 1.0961 1.0961 1.5684 1.5684 2.5060 2.5060 2.8141 2.8141 3.1193 3.1193 3.3601 3.3601 4.1218 4.1218 4.1378 4.1378 4.8954 4.8954 4.9127 4.9127 5.5819 5.5819 k = 0.2353 0.1358-0.0000 ( 13945 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2541 -20.2541 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.4989 -5.4989 -4.8402 -4.8402 -1.8501 -1.8501 -0.7362 -0.7362 -0.4033 -0.4033 1.0142 1.0142 1.5374 1.5374 2.5140 2.5140 2.7980 2.7980 3.1270 3.1270 3.3750 3.3750 4.1032 4.1032 4.1600 4.1600 4.8949 4.8949 4.9525 4.9525 5.6586 5.6586 k = 0.2500 0.1443-0.0000 ( 13953 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4312 -20.4312 -20.2541 -20.2541 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.4752 -5.4752 -4.8341 -4.8341 -1.8120 -1.8120 -0.8071 -0.8071 -0.4647 -0.4647 0.9309 0.9309 1.5071 1.5071 2.5164 2.5164 2.7805 2.7805 3.1363 3.1363 3.3928 3.3928 4.0701 4.0701 4.1950 4.1950 4.8761 4.8761 5.0170 5.0170 5.6852 5.6852 k = 0.2647 0.1528-0.0000 ( 13941 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4312 -20.4312 -20.2541 -20.2541 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.4508 -5.4508 -4.8284 -4.8284 -1.7720 -1.7720 -0.8751 -0.8751 -0.5255 -0.5255 0.8465 0.8465 1.4778 1.4778 2.5139 2.5139 2.7620 2.7620 3.1469 3.1469 3.4132 3.4132 4.0382 4.0382 4.2265 4.2265 4.8545 4.8545 5.0915 5.0915 5.6726 5.6726 k = 0.2794 0.1613-0.0000 ( 13927 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4313 -20.4313 -20.2541 -20.2541 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.4256 -5.4256 -4.8234 -4.8234 -1.7303 -1.7303 -0.9401 -0.9401 -0.5853 -0.5853 0.7616 0.7616 1.4495 1.4495 2.5075 2.5075 2.7428 2.7428 3.1585 3.1585 3.4360 3.4360 4.0077 4.0077 4.2544 4.2544 4.8314 4.8314 5.1746 5.1746 5.6398 5.6398 k = 0.2941 0.1698-0.0000 ( 13911 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4313 -20.4313 -20.2541 -20.2541 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.3999 -5.3999 -4.8190 -4.8190 -1.6869 -1.6869 -1.0016 -1.0016 -0.6437 -0.6437 0.6766 0.6766 1.4225 1.4225 2.4981 2.4981 2.7233 2.7233 3.1707 3.1707 3.4607 3.4607 3.9788 3.9788 4.2792 4.2792 4.8079 4.8079 5.2629 5.2629 5.5929 5.5929 k = 0.3088 0.1783-0.0000 ( 13913 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4313 -20.4313 -20.2542 -20.2542 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.3738 -5.3738 -4.8155 -4.8155 -1.6421 -1.6421 -1.0595 -1.0595 -0.7002 -0.7002 0.5920 0.5920 1.3969 1.3969 2.4866 2.4866 2.7039 2.7039 3.1834 3.1834 3.4872 3.4872 3.9515 3.9515 4.3017 4.3017 4.7847 4.7847 5.3479 5.3479 5.5372 5.5372 k = 0.3235 0.1868-0.0000 ( 13909 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4313 -20.4313 -20.2542 -20.2542 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.3476 -5.3476 -4.8129 -4.8129 -1.5961 -1.5961 -1.1135 -1.1135 -0.7547 -0.7547 0.5083 0.5083 1.3729 1.3729 2.4735 2.4735 2.6847 2.6847 3.1961 3.1961 3.5150 3.5150 3.9259 3.9259 4.3230 4.3230 4.7626 4.7626 5.4079 5.4079 5.4771 5.4771 k = 0.3382 0.1953-0.0000 ( 13909 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4313 -20.4313 -20.2542 -20.2542 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.3214 -5.3214 -4.8113 -4.8113 -1.5492 -1.5492 -1.1634 -1.1634 -0.8065 -0.8065 0.4258 0.4258 1.3504 1.3504 2.4596 2.4596 2.6663 2.6663 3.2086 3.2086 3.5437 3.5437 3.9022 3.9022 4.3440 4.3440 4.7420 4.7420 5.4050 5.4050 5.4261 5.4261 k = 0.3529 0.2038-0.0000 ( 13909 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4313 -20.4313 -20.2542 -20.2542 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.2954 -5.2954 -4.8107 -4.8107 -1.5018 -1.5018 -1.2090 -1.2090 -0.8555 -0.8555 0.3452 0.3452 1.3297 1.3297 2.4454 2.4454 2.6488 2.6488 3.2206 3.2206 3.5730 3.5730 3.8803 3.8803 4.3657 4.3657 4.7237 4.7237 5.3457 5.3457 5.3892 5.3892 k = 0.3676 0.2123-0.0000 ( 13905 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4313 -20.4313 -20.2542 -20.2542 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.2700 -5.2700 -4.8111 -4.8111 -1.4544 -1.4544 -1.2499 -1.2499 -0.9012 -0.9012 0.2669 0.2669 1.3107 1.3107 2.4313 2.4313 2.6324 2.6324 3.2318 3.2318 3.6023 3.6023 3.8604 3.8604 4.3889 4.3889 4.7080 4.7080 5.2825 5.2825 5.3382 5.3382 k = 0.3824 0.2208-0.0000 ( 13903 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4313 -20.4313 -20.2543 -20.2543 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.2453 -5.2453 -4.8126 -4.8126 -1.4082 -1.4082 -1.2856 -1.2856 -0.9432 -0.9432 0.1916 0.1916 1.2936 1.2936 2.4177 2.4177 2.6173 2.6173 3.2422 3.2422 3.6311 3.6311 3.8424 3.8424 4.4140 4.4140 4.6954 4.6954 5.2202 5.2202 5.2804 5.2804 k = 0.3971 0.2292-0.0000 ( 13915 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.2218 -5.2218 -4.8150 -4.8150 -1.3674 -1.3674 -1.3123 -1.3123 -0.9811 -0.9811 0.1201 0.1201 1.2783 1.2783 2.4051 2.4051 2.6038 2.6038 3.2515 3.2515 3.6588 3.6588 3.8265 3.8265 4.4414 4.4414 4.6863 4.6863 5.1598 5.1598 5.2199 5.2199 k = 0.4118 0.2377-0.0000 ( 13907 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.1998 -5.1998 -4.8182 -4.8182 -1.3597 -1.3597 -1.3035 -1.3035 -1.0145 -1.0145 0.0533 0.0533 1.2651 1.2651 2.3936 2.3936 2.5918 2.5918 3.2596 3.2596 3.6848 3.6848 3.8126 3.8126 4.4712 4.4712 4.6810 4.6810 5.1021 5.1021 5.1591 5.1591 k = 0.4265 0.2462-0.0000 ( 13899 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.1798 -5.1798 -4.8220 -4.8220 -1.3781 -1.3781 -1.2672 -1.2672 -1.0429 -1.0429 -0.0076 -0.0076 1.2538 1.2538 2.3835 2.3835 2.5815 2.5815 3.2664 3.2664 3.7085 3.7085 3.8009 3.8009 4.5032 4.5032 4.6795 4.6795 5.0481 5.0481 5.0995 5.0995 k = 0.4412 0.2547-0.0000 ( 13903 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.1623 -5.1623 -4.8259 -4.8259 -1.3960 -1.3960 -1.2319 -1.2319 -1.0656 -1.0656 -0.0613 -0.0613 1.2445 1.2445 2.3749 2.3749 2.5730 2.5730 3.2720 3.2720 3.7291 3.7291 3.7912 3.7912 4.5367 4.5367 4.6818 4.6818 4.9988 4.9988 5.0426 5.0426 k = 0.4559 0.2632-0.0000 ( 13911 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2544 -20.2544 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.1478 -5.1478 -4.8297 -4.8297 -1.4103 -1.4103 -1.2029 -1.2029 -1.0818 -1.0818 -0.1059 -0.1059 1.2372 1.2372 2.3682 2.3682 2.5664 2.5664 3.2763 3.2763 3.7459 3.7459 3.7837 3.7837 4.5705 4.5705 4.6873 4.6873 4.9556 4.9556 4.9903 4.9903 k = 0.4706 0.2717-0.0000 ( 13921 PWs) bands (ev): -48.3826 -48.3826 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2544 -20.2544 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.1369 -5.1369 -4.8328 -4.8328 -1.4206 -1.4206 -1.1828 -1.1828 -1.0909 -1.0909 -0.1398 -0.1398 1.2320 1.2320 2.3632 2.3632 2.5616 2.5616 3.2794 3.2794 3.7584 3.7584 3.7783 3.7783 4.6019 4.6019 4.6945 4.6945 4.9207 4.9207 4.9456 4.9456 k = 0.4853 0.2802-0.0000 ( 13923 PWs) bands (ev): -48.3826 -48.3826 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2544 -20.2544 -20.2540 -20.2540 -20.2536 -20.2536 -20.2519 -20.2519 -5.1301 -5.1301 -4.8350 -4.8350 -1.4268 -1.4268 -1.1723 -1.1723 -1.0939 -1.0939 -0.1610 -0.1610 1.2289 1.2289 2.3602 2.3602 2.5587 2.5587 3.2812 3.2812 3.7661 3.7661 3.7750 3.7750 4.6261 4.6261 4.7009 4.7009 4.8974 4.8974 4.9134 4.9134 k = 0.5000 0.2887-0.0000 ( 13930 PWs) bands (ev): -48.3826 -48.3826 -48.3825 -48.3825 -20.4321 -20.4321 -20.4315 -20.4315 -20.2544 -20.2544 -20.2540 -20.2540 -20.2536 -20.2536 -20.2519 -20.2519 -5.1278 -5.1278 -4.8357 -4.8357 -1.4289 -1.4289 -1.1693 -1.1693 -1.0942 -1.0942 -0.1682 -0.1682 1.2279 1.2279 2.3592 2.3592 2.5577 2.5577 3.2819 3.2819 3.7687 3.7687 3.7739 3.7739 4.6356 4.6356 4.7035 4.7035 4.8893 4.8893 4.9010 4.9010 k = 0.5000 0.2887-0.0000 ( 13930 PWs) bands (ev): -48.3826 -48.3826 -48.3825 -48.3825 -20.4321 -20.4321 -20.4315 -20.4315 -20.2544 -20.2544 -20.2540 -20.2540 -20.2536 -20.2536 -20.2519 -20.2519 -5.1278 -5.1278 -4.8357 -4.8357 -1.4289 -1.4289 -1.1693 -1.1693 -1.0942 -1.0942 -0.1682 -0.1682 1.2279 1.2279 2.3592 2.3592 2.5577 2.5577 3.2819 3.2819 3.7687 3.7687 3.7739 3.7739 4.6356 4.6356 4.7035 4.7035 4.8893 4.8893 4.9010 4.9010 k = 0.4917 0.3031-0.0000 ( 13914 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2544 -20.2544 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.1272 -5.1272 -4.8358 -4.8358 -1.4285 -1.4285 -1.1686 -1.1686 -1.0943 -1.0943 -0.1692 -0.1692 1.2162 1.2162 2.3723 2.3723 2.5508 2.5508 3.2921 3.2921 3.7223 3.7223 3.8093 3.8093 4.6395 4.6395 4.7202 4.7202 4.8879 4.8879 4.9002 4.9002 k = 0.4833 0.3175-0.0000 ( 13916 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2544 -20.2544 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.1254 -5.1254 -4.8362 -4.8362 -1.4274 -1.4274 -1.1665 -1.1665 -1.0945 -1.0945 -0.1723 -0.1723 1.1833 1.1833 2.4047 2.4047 2.5367 2.5367 3.3209 3.3209 3.6625 3.6625 3.8381 3.8381 4.6512 4.6512 4.7680 4.7680 4.8840 4.8840 4.8975 4.8975 k = 0.4750 0.3320-0.0000 ( 13912 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.1225 -5.1225 -4.8367 -4.8367 -1.4255 -1.4255 -1.1634 -1.1634 -1.0943 -1.0943 -0.1774 -0.1774 1.1337 1.1337 2.4223 2.4223 2.5490 2.5490 3.3639 3.3639 3.5942 3.5942 3.8610 3.8610 4.6700 4.6700 4.8415 4.8415 4.8784 4.8784 4.8927 4.8927 k = 0.4667 0.3464-0.0000 ( 13912 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.1183 -5.1183 -4.8376 -4.8376 -1.4230 -1.4230 -1.1601 -1.1601 -1.0930 -1.0930 -0.1847 -0.1847 1.0728 1.0728 2.3947 2.3947 2.6174 2.6174 3.4151 3.4151 3.5219 3.5219 3.8808 3.8808 4.6949 4.6949 4.8720 4.8720 4.8852 4.8852 4.9354 4.9354 k = 0.4583 0.3608-0.0000 ( 13910 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.1131 -5.1131 -4.8388 -4.8388 -1.4198 -1.4198 -1.1577 -1.1577 -1.0895 -1.0895 -0.1942 -0.1942 1.0052 1.0052 2.3469 2.3469 2.7159 2.7159 3.4324 3.4324 3.4865 3.4865 3.8995 3.8995 4.7227 4.7227 4.8679 4.8679 4.8758 4.8758 5.0435 5.0435 k = 0.4500 0.3753-0.0000 ( 13906 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.1067 -5.1067 -4.8403 -4.8403 -1.4160 -1.4160 -1.1575 -1.1575 -1.0825 -1.0825 -0.2060 -0.2060 0.9345 0.9345 2.2931 2.2931 2.8296 2.8296 3.3614 3.3614 3.5418 3.5418 3.9187 3.9187 4.7460 4.7460 4.8626 4.8626 4.8742 4.8742 5.1627 5.1627 k = 0.4417 0.3897-0.0000 ( 13898 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.0992 -5.0992 -4.8422 -4.8422 -1.4116 -1.4116 -1.1600 -1.1600 -1.0715 -1.0715 -0.2202 -0.2202 0.8633 0.8633 2.2378 2.2378 2.9531 2.9531 3.2865 3.2865 3.6032 3.6032 3.9390 3.9390 4.7544 4.7544 4.8478 4.8478 4.8979 4.8979 5.2901 5.2901 k = 0.4333 0.4041-0.0000 ( 13894 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.0907 -5.0907 -4.8446 -4.8446 -1.4068 -1.4068 -1.1651 -1.1651 -1.0563 -1.0563 -0.2368 -0.2368 0.7935 0.7935 2.1833 2.1833 3.0829 3.0829 3.2146 3.2146 3.6646 3.6646 3.9609 3.9609 4.7465 4.7465 4.8300 4.8300 4.9402 4.9402 5.4239 5.4239 k = 0.4250 0.4186-0.0000 ( 13888 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.0813 -5.0813 -4.8475 -4.8475 -1.4016 -1.4016 -1.1725 -1.1725 -1.0376 -1.0376 -0.2561 -0.2561 0.7266 0.7266 2.1310 2.1310 3.1416 3.1416 3.2224 3.2224 3.7251 3.7251 3.9849 3.9849 4.7285 4.7285 4.8093 4.8093 4.9921 4.9921 5.5624 5.5624 k = 0.4167 0.4330-0.0000 ( 13896 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.0709 -5.0709 -4.8511 -4.8511 -1.3960 -1.3960 -1.1816 -1.1816 -1.0155 -1.0155 -0.2781 -0.2781 0.6635 0.6635 2.0817 2.0817 3.0788 3.0788 3.3590 3.3590 3.7845 3.7845 4.0111 4.0111 4.7044 4.7044 4.7858 4.7858 5.0456 5.0456 5.7045 5.7045 k = 0.4083 0.4474-0.0000 ( 13888 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.0598 -5.0598 -4.8553 -4.8553 -1.3902 -1.3902 -1.1921 -1.1921 -0.9904 -0.9904 -0.3028 -0.3028 0.6050 0.6050 2.0362 2.0362 3.0198 3.0198 3.4979 3.4979 3.8437 3.8437 4.0396 4.0396 4.6761 4.6761 4.7595 4.7595 5.0933 5.0933 5.8490 5.8490 k = 0.4000 0.4619-0.0000 ( 13884 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2544 -20.2544 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.0478 -5.0478 -4.8602 -4.8602 -1.3842 -1.3842 -1.2037 -1.2037 -0.9626 -0.9626 -0.3303 -0.3303 0.5518 0.5518 1.9948 1.9948 2.9663 2.9663 3.6344 3.6344 3.9046 3.9046 4.0705 4.0705 4.6445 4.6445 4.7305 4.7305 5.1277 5.1277 5.9948 5.9948 k = 0.3917 0.4763-0.0000 ( 13888 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2544 -20.2544 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.0352 -5.0352 -4.8661 -4.8661 -1.3779 -1.3779 -1.2161 -1.2161 -0.9320 -0.9320 -0.3607 -0.3607 0.5043 0.5043 1.9580 1.9580 2.9187 2.9187 3.7625 3.7625 3.9717 3.9717 4.1039 4.1039 4.6102 4.6102 4.6990 4.6990 5.1416 5.1416 6.0417 6.0417 k = 0.3833 0.4907-0.0000 ( 13890 PWs) bands (ev): -48.3826 -48.3826 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2536 -20.2536 -20.2519 -20.2519 -5.0220 -5.0220 -4.8728 -4.8728 -1.3715 -1.3715 -1.2290 -1.2290 -0.8988 -0.8988 -0.3939 -0.3939 0.4628 0.4628 1.9260 1.9260 2.8774 2.8774 3.8720 3.8720 4.0535 4.0535 4.1403 4.1403 4.5738 4.5738 4.6652 4.6652 5.1314 5.1314 6.0614 6.0614 k = 0.3750 0.5052-0.0000 ( 13868 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2536 -20.2536 -20.2518 -20.2518 -5.0083 -5.0083 -4.8805 -4.8805 -1.3650 -1.3650 -1.2421 -1.2421 -0.8631 -0.8631 -0.4298 -0.4298 0.4275 0.4275 1.8989 1.8989 2.8424 2.8424 3.9551 3.9551 4.1504 4.1504 4.1843 4.1843 4.5361 4.5361 4.6297 4.6297 5.0983 5.0983 6.1072 6.1072 k = 0.3667 0.5196-0.0000 ( 13876 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -4.9942 -4.9942 -4.8893 -4.8893 -1.3585 -1.3585 -1.2550 -1.2550 -0.8249 -0.8249 -0.4685 -0.4685 0.3987 0.3987 1.8767 1.8767 2.8139 2.8139 4.0178 4.0178 4.2111 4.2111 4.2767 4.2767 4.4986 4.4986 4.5940 4.5940 5.0476 5.0476 6.1720 6.1720 k = 0.3583 0.5340-0.0000 ( 13878 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -4.9799 -4.9799 -4.8993 -4.8993 -1.3520 -1.3520 -1.2673 -1.2673 -0.7842 -0.7842 -0.5098 -0.5098 0.3765 0.3765 1.8596 1.8596 2.7919 2.7919 4.0688 4.0688 4.2542 4.2542 4.3758 4.3758 4.4677 4.4677 4.5639 4.5639 4.9850 4.9850 6.2480 6.2480 k = 0.3500 0.5485-0.0000 ( 13873 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -4.9654 -4.9654 -4.9104 -4.9104 -1.3460 -1.3460 -1.2781 -1.2781 -0.7411 -0.7411 -0.5535 -0.5535 0.3607 0.3607 1.8475 1.8475 2.7763 2.7763 4.1109 4.1109 4.2972 4.2972 4.4015 4.4015 4.4648 4.4648 4.5746 4.5746 4.9165 4.9165 6.3278 6.3278 k = 0.3417 0.5629-0.0000 ( 13877 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -4.9509 -4.9509 -4.9228 -4.9228 -1.3412 -1.3412 -1.2860 -1.2860 -0.6957 -0.6957 -0.5995 -0.5995 0.3513 0.3513 1.8403 1.8403 2.7671 2.7671 4.1417 4.1417 4.3392 4.3392 4.3810 4.3810 4.4414 4.4414 4.6428 4.6428 4.8499 4.8499 6.4027 6.4027 k = 0.3333 0.5774-0.0000 ( 13881 PWs) bands (ev): -48.3826 -48.3826 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2536 -20.2536 -20.2519 -20.2519 -4.9367 -4.9367 -4.9362 -4.9362 -1.3394 -1.3394 -1.2891 -1.2891 -0.6511 -0.6511 -0.6443 -0.6443 0.3482 0.3482 1.8379 1.8379 2.7641 2.7641 4.1537 4.1537 4.3619 4.3619 4.3753 4.3753 4.4173 4.4173 4.6847 4.6847 4.8134 4.8134 6.4460 6.4460 k = 0.3333 0.5774-0.0000 ( 13881 PWs) bands (ev): -48.3826 -48.3826 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2536 -20.2536 -20.2519 -20.2519 -4.9367 -4.9367 -4.9362 -4.9362 -1.3394 -1.3394 -1.2891 -1.2891 -0.6511 -0.6511 -0.6443 -0.6443 0.3482 0.3482 1.8379 1.8379 2.7641 2.7641 4.1537 4.1537 4.3619 4.3619 4.3753 4.3753 4.4173 4.4173 4.6847 4.6847 4.8134 4.8134 6.4460 6.4460 k = 0.3248 0.5625-0.0000 ( 13863 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2536 -20.2536 -20.2518 -20.2518 -4.9519 -4.9519 -4.9219 -4.9219 -1.3413 -1.3413 -1.2857 -1.2857 -0.6990 -0.6990 -0.5961 -0.5961 0.3514 0.3514 1.8404 1.8404 2.7672 2.7672 4.1408 4.1408 4.3389 4.3389 4.3788 4.3788 4.4451 4.4451 4.6471 4.6471 4.8443 4.8443 6.4005 6.4005 k = 0.3162 0.5477-0.0000 ( 13873 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -4.9686 -4.9686 -4.9078 -4.9078 -1.3455 -1.3455 -1.2767 -1.2767 -0.7518 -0.7518 -0.5422 -0.5422 0.3607 0.3607 1.8476 1.8476 2.7764 2.7764 4.1075 4.1075 4.2927 4.2927 4.4010 4.4010 4.4805 4.4805 4.5932 4.5932 4.8867 4.8867 6.3238 6.3238 k = 0.3077 0.5329-0.0000 ( 13873 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -4.9867 -4.9867 -4.8941 -4.8941 -1.3500 -1.3500 -1.2636 -1.2636 -0.8061 -0.8061 -0.4860 -0.4860 0.3759 0.3759 1.8594 1.8594 2.7915 2.7915 4.0630 4.0630 4.2428 4.2428 4.4056 4.4056 4.4924 4.4924 4.5886 4.5886 4.9145 4.9145 6.2421 6.2421 k = 0.2991 0.5181-0.0000 ( 13865 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2543 -20.2543 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.0062 -5.0062 -4.8811 -4.8811 -1.3533 -1.3533 -1.2473 -1.2473 -0.8614 -0.8614 -0.4274 -0.4274 0.3966 0.3966 1.8755 1.8755 2.8121 2.8121 4.0127 4.0127 4.1913 4.1913 4.3543 4.3543 4.5198 4.5198 4.6301 4.6301 4.9256 4.9256 6.1592 6.1592 k = 0.2906 0.5033-0.0000 ( 13879 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.0269 -5.0269 -4.8688 -4.8688 -1.3546 -1.3546 -1.2281 -1.2281 -0.9176 -0.9176 -0.3665 -0.3665 0.4225 0.4225 1.8959 1.8959 2.8380 2.8380 3.9592 3.9592 4.1391 4.1391 4.2802 4.2802 4.5623 4.5623 4.6830 4.6830 4.9226 4.9226 6.0764 6.0764 k = 0.2821 0.4885-0.0000 ( 13871 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2543 -20.2543 -20.2539 -20.2539 -20.2536 -20.2536 -20.2518 -20.2518 -5.0489 -5.0489 -4.8575 -4.8575 -1.3533 -1.3533 -1.2060 -1.2060 -0.9743 -0.9743 -0.3034 -0.3034 0.4532 0.4532 1.9201 1.9201 2.8690 2.8690 3.9039 3.9039 4.0864 4.0864 4.2014 4.2014 4.6071 4.6071 4.7395 4.7395 4.9103 4.9103 5.9942 5.9942 k = 0.2735 0.4737-0.0000 ( 13869 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2543 -20.2543 -20.2539 -20.2539 -20.2536 -20.2536 -20.2518 -20.2518 -5.0720 -5.0720 -4.8472 -4.8472 -1.3491 -1.3491 -1.1812 -1.1812 -1.0310 -1.0310 -0.2382 -0.2382 0.4885 0.4885 1.9480 1.9480 2.9046 2.9046 3.8476 3.8476 4.0334 4.0334 4.1221 4.1221 4.6479 4.6479 4.7972 4.7972 4.8963 4.8963 5.9130 5.9130 k = 0.2650 0.4589-0.0000 ( 13871 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4313 -20.4313 -20.2543 -20.2543 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.0962 -5.0962 -4.8379 -4.8379 -1.3417 -1.3417 -1.1541 -1.1541 -1.0868 -1.0868 -0.1708 -0.1708 0.5278 0.5278 1.9793 1.9793 2.9447 2.9447 3.7907 3.7907 3.9800 3.9800 4.0441 4.0441 4.6757 4.6757 4.8507 4.8507 4.8958 4.8958 5.8332 5.8332 k = 0.2564 0.4441-0.0000 ( 13879 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4313 -20.4313 -20.2543 -20.2543 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.1212 -5.1212 -4.8299 -4.8299 -1.3314 -1.3314 -1.1492 -1.1492 -1.1167 -1.1167 -0.1014 -0.1014 0.5710 0.5710 2.0137 2.0137 2.9889 2.9889 3.7336 3.7336 3.9250 3.9250 3.9694 3.9694 4.6798 4.6798 4.8855 4.8855 4.9354 4.9354 5.7548 5.7548 k = 0.2479 0.4293-0.0000 ( 13881 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4313 -20.4313 -20.2543 -20.2543 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.1471 -5.1471 -4.8230 -4.8230 -1.3188 -1.3188 -1.1999 -1.1999 -1.0859 -1.0859 -0.0300 -0.0300 0.6176 0.6176 2.0509 2.0509 3.0370 3.0370 3.6763 3.6763 3.8655 3.8655 3.9017 3.9017 4.6597 4.6597 4.9227 4.9227 4.9955 4.9955 5.6781 5.6781 k = 0.2393 0.4145-0.0000 ( 13897 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4313 -20.4313 -20.2543 -20.2543 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.1737 -5.1737 -4.8175 -4.8175 -1.3104 -1.3104 -1.2448 -1.2448 -1.0492 -1.0492 0.0432 0.0432 0.6673 0.6673 2.0908 2.0908 3.0886 3.0886 3.6191 3.6191 3.7992 3.7992 3.8438 3.8438 4.6249 4.6249 4.9699 4.9699 5.0597 5.0597 5.6033 5.6033 k = 0.2308 0.3997-0.0000 ( 13891 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4313 -20.4313 -20.2543 -20.2543 -20.2539 -20.2539 -20.2536 -20.2536 -20.2518 -20.2518 -5.2009 -5.2009 -4.8132 -4.8132 -1.3334 -1.3334 -1.2537 -1.2537 -1.0093 -1.0093 0.1181 0.1181 0.7198 0.7198 2.1328 2.1328 3.1435 3.1435 3.5617 3.5617 3.7303 3.7303 3.7922 3.7922 4.5831 4.5831 5.0223 5.0223 5.1255 5.1255 5.5304 5.5304 k = 0.2222 0.3849-0.0000 ( 13889 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4313 -20.4313 -20.2542 -20.2542 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.2284 -5.2284 -4.8103 -4.8103 -1.3810 -1.3810 -1.2328 -1.2328 -0.9663 -0.9663 0.1948 0.1948 0.7747 0.7747 2.1768 2.1768 3.2013 3.2013 3.5042 3.5042 3.6623 3.6623 3.7439 3.7439 4.5381 4.5381 5.0766 5.0766 5.1923 5.1923 5.4599 5.4599 k = 0.2137 0.3701-0.0000 ( 13891 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4313 -20.4313 -20.2542 -20.2542 -20.2540 -20.2540 -20.2537 -20.2537 -20.2518 -20.2518 -5.2562 -5.2562 -4.8086 -4.8086 -1.4325 -1.4325 -1.2026 -1.2026 -0.9205 -0.9205 0.2729 0.2729 0.8317 0.8317 2.2223 2.2223 3.2616 3.2616 3.4464 3.4464 3.5969 3.5969 3.6978 3.6978 4.4920 4.4920 5.1305 5.1305 5.2597 5.2597 5.3922 5.3922 k = 0.2051 0.3553-0.0000 ( 13893 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4313 -20.4313 -20.2542 -20.2542 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.2842 -5.2842 -4.8081 -4.8081 -1.4840 -1.4840 -1.1669 -1.1669 -0.8719 -0.8719 0.3524 0.3524 0.8904 0.8904 2.2689 2.2689 3.3234 3.3234 3.3889 3.3889 3.5349 3.5349 3.6538 3.6538 4.4459 4.4459 5.1807 5.1807 5.3252 5.3252 5.3318 5.3318 k = 0.1966 0.3405-0.0000 ( 13891 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4313 -20.4313 -20.2542 -20.2542 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.3121 -5.3121 -4.8089 -4.8089 -1.5347 -1.5347 -1.1264 -1.1264 -0.8209 -0.8209 0.4332 0.4332 0.9506 0.9506 2.3163 2.3163 3.3251 3.3251 3.3925 3.3925 3.4768 3.4768 3.6120 3.6120 4.4005 4.4005 5.2116 5.2116 5.2862 5.2862 5.3958 5.3958 k = 0.1880 0.3257-0.0000 ( 13903 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4313 -20.4313 -20.2542 -20.2542 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.3399 -5.3399 -4.8107 -4.8107 -1.5841 -1.5841 -1.0814 -1.0814 -0.7675 -0.7675 0.5149 0.5149 1.0118 1.0118 2.3640 2.3640 3.2656 3.2656 3.4228 3.4228 3.4582 3.4582 3.5725 3.5725 4.3563 4.3563 5.1797 5.1797 5.3058 5.3058 5.4635 5.4635 k = 0.1795 0.3109-0.0000 ( 13901 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2541 -20.2541 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -5.3674 -5.3674 -4.8135 -4.8135 -1.6321 -1.6321 -1.0320 -1.0320 -0.7119 -0.7119 0.5975 0.5975 1.0737 1.0737 2.4114 2.4114 3.2042 3.2042 3.3733 3.3733 3.5261 3.5261 3.5355 3.5355 4.3137 4.3137 5.1252 5.1252 5.3472 5.3472 5.5306 5.5306 k = 0.1709 0.2961-0.0000 ( 13891 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2541 -20.2541 -20.2538 -20.2538 -20.2537 -20.2537 -20.2518 -20.2518 -5.3944 -5.3944 -4.8173 -4.8173 -1.6785 -1.6785 -0.9786 -0.9786 -0.6545 -0.6545 0.6806 0.6806 1.1360 1.1360 2.4578 2.4578 3.1422 3.1422 3.3280 3.3280 3.5007 3.5007 3.5956 3.5956 4.2728 4.2728 5.0697 5.0697 5.3883 5.3883 5.5844 5.5844 k = 0.1624 0.2813-0.0000 ( 13897 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2541 -20.2541 -20.2539 -20.2539 -20.2537 -20.2537 -20.2517 -20.2517 -5.4209 -5.4209 -4.8219 -4.8219 -1.7231 -1.7231 -0.9212 -0.9212 -0.5955 -0.5955 0.7640 0.7640 1.1982 1.1982 2.5024 2.5024 3.0802 3.0802 3.2869 3.2869 3.4689 3.4689 3.6658 3.6658 4.2336 4.2336 5.0162 5.0162 5.4259 5.4259 5.5267 5.5267 k = 0.1538 0.2665-0.0000 ( 13901 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2541 -20.2541 -20.2538 -20.2538 -20.2537 -20.2537 -20.2518 -20.2518 -5.4468 -5.4468 -4.8271 -4.8271 -1.7659 -1.7659 -0.8601 -0.8601 -0.5351 -0.5351 0.8474 0.8474 1.2600 1.2600 2.5441 2.5441 3.0190 3.0190 3.2499 3.2499 3.4400 3.4400 3.7363 3.7363 4.1961 4.1961 4.9655 4.9655 5.4502 5.4502 5.4763 5.4763 k = 0.1453 0.2517-0.0000 ( 13905 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2541 -20.2541 -20.2538 -20.2538 -20.2537 -20.2537 -20.2518 -20.2518 -5.4718 -5.4718 -4.8329 -4.8329 -1.8068 -1.8068 -0.7956 -0.7956 -0.4738 -0.4738 0.9303 0.9303 1.3209 1.3209 2.5809 2.5809 2.9601 2.9601 3.2171 3.2171 3.4143 3.4143 3.8067 3.8067 4.1603 4.1603 4.9182 4.9182 5.4018 5.4018 5.4954 5.4954 k = 0.1368 0.2369-0.0000 ( 13917 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2541 -20.2541 -20.2538 -20.2538 -20.2537 -20.2537 -20.2518 -20.2518 -5.4960 -5.4960 -4.8391 -4.8391 -1.8456 -1.8456 -0.7279 -0.7279 -0.4118 -0.4118 1.0124 1.0124 1.3806 1.3806 2.6097 2.6097 2.9061 2.9061 3.1885 3.1885 3.3920 3.3920 3.8765 3.8765 4.1258 4.1258 4.8749 4.8749 5.3427 5.3427 5.5220 5.5220 k = 0.1282 0.2221-0.0000 ( 13929 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2540 -20.2540 -20.2538 -20.2538 -20.2537 -20.2537 -20.2518 -20.2518 -5.5192 -5.5192 -4.8457 -4.8457 -1.8824 -1.8824 -0.6573 -0.6573 -0.3496 -0.3496 1.0933 1.0933 1.4386 1.4386 2.6242 2.6242 2.8625 2.8625 3.1644 3.1644 3.3732 3.3732 3.9453 3.9453 4.0923 4.0923 4.8360 4.8360 5.2832 5.2832 5.5445 5.5445 k = 0.1197 0.2073-0.0000 ( 13931 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2540 -20.2540 -20.2538 -20.2538 -20.2537 -20.2537 -20.2518 -20.2518 -5.5413 -5.5413 -4.8524 -4.8524 -1.9171 -1.9171 -0.5842 -0.5842 -0.2876 -0.2876 1.1723 1.1723 1.4946 1.4946 2.6162 2.6162 2.8372 2.8372 3.1451 3.1451 3.3582 3.3582 4.0120 4.0120 4.0601 4.0601 4.8021 4.8021 5.2237 5.2237 5.5501 5.5501 k = 0.1111 0.1925-0.0000 ( 13931 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2540 -20.2540 -20.2538 -20.2538 -20.2537 -20.2537 -20.2518 -20.2518 -5.5622 -5.5622 -4.8592 -4.8592 -1.9496 -1.9496 -0.5091 -0.5091 -0.2262 -0.2262 1.2490 1.2490 1.5480 1.5480 2.5832 2.5832 2.8318 2.8318 3.1309 3.1309 3.3472 3.3472 4.0252 4.0252 4.0794 4.0794 4.7739 4.7739 5.1640 5.1640 5.4822 5.4822 k = 0.1026 0.1776-0.0000 ( 13951 PWs) bands (ev): -48.3826 -48.3826 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2540 -20.2540 -20.2538 -20.2538 -20.2537 -20.2537 -20.2518 -20.2518 -5.5819 -5.5819 -4.8660 -4.8660 -1.9799 -1.9799 -0.4323 -0.4323 -0.1660 -0.1660 1.3227 1.3227 1.5985 1.5985 2.5331 2.5331 2.8383 2.8383 3.1221 3.1221 3.3403 3.3403 3.9927 3.9927 4.1417 4.1417 4.7516 4.7516 5.1040 5.1040 5.3841 5.3841 k = 0.0940 0.1628-0.0000 ( 13949 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2540 -20.2540 -20.2538 -20.2538 -20.2537 -20.2537 -20.2518 -20.2518 -5.6003 -5.6003 -4.8727 -4.8727 -2.0079 -2.0079 -0.3546 -0.3546 -0.1074 -0.1074 1.3928 1.3928 1.6456 1.6456 2.4743 2.4743 2.8483 2.8483 3.1187 3.1187 3.3378 3.3378 3.9591 3.9591 4.2014 4.2014 4.7357 4.7357 5.0437 5.0437 5.2895 5.2895 k = 0.0855 0.1480-0.0000 ( 13943 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4312 -20.4312 -20.2540 -20.2540 -20.2538 -20.2538 -20.2537 -20.2537 -20.2518 -20.2518 -5.6173 -5.6173 -4.8791 -4.8791 -2.0335 -2.0335 -0.2764 -0.2764 -0.0511 -0.0511 1.4586 1.4586 1.6888 1.6888 2.4115 2.4115 2.8577 2.8577 3.1202 3.1202 3.3396 3.3396 3.9246 3.9246 4.2576 4.2576 4.7263 4.7263 4.9831 4.9831 5.2026 5.2026 k = 0.0769 0.1332-0.0000 ( 13923 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2539 -20.2539 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6328 -5.6328 -4.8852 -4.8852 -2.0569 -2.0569 -0.1987 -0.1987 0.0024 0.0024 1.5196 1.5196 1.7277 1.7277 2.3475 2.3475 2.8653 2.8653 3.1259 3.1259 3.3458 3.3458 3.8894 3.8894 4.3098 4.3098 4.7231 4.7231 4.9225 4.9225 5.1243 5.1243 k = 0.0684 0.1184-0.0000 ( 13925 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2539 -20.2539 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6469 -5.6469 -4.8909 -4.8909 -2.0778 -2.0778 -0.1224 -0.1224 0.0525 0.0525 1.5753 1.5753 1.7615 1.7615 2.2842 2.2842 2.8711 2.8711 3.1349 3.1349 3.3561 3.3561 3.8538 3.8538 4.3574 4.3574 4.7257 4.7257 4.8622 4.8622 5.0550 5.0550 k = 0.0598 0.1036-0.0000 ( 13929 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2539 -20.2539 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6594 -5.6594 -4.8961 -4.8961 -2.0964 -2.0964 -0.0486 -0.0486 0.0986 0.0986 1.6251 1.6251 1.7896 1.7896 2.2235 2.2235 2.8753 2.8753 3.1460 3.1460 3.3703 3.3703 3.8182 3.8182 4.4001 4.4001 4.7332 4.7332 4.8030 4.8030 4.9948 4.9948 k = 0.0513 0.0888-0.0000 ( 13925 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2539 -20.2539 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6703 -5.6703 -4.9007 -4.9007 -2.1125 -2.1125 0.0213 0.0213 0.1401 0.1401 1.6688 1.6688 1.8110 1.8110 2.1679 2.1679 2.8785 2.8785 3.1581 3.1581 3.3876 3.3876 3.7836 3.7836 4.4376 4.4376 4.7444 4.7444 4.7460 4.7460 4.9434 4.9434 k = 0.0427 0.0740-0.0000 ( 13927 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2539 -20.2539 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6796 -5.6796 -4.9047 -4.9047 -2.1261 -2.1261 0.0857 0.0857 0.1764 0.1764 1.7060 1.7060 1.8246 1.8246 2.1199 2.1199 2.8810 2.8810 3.1705 3.1705 3.4070 3.4070 3.7508 3.7508 4.4696 4.4696 4.6922 4.6922 4.7581 4.7581 4.9007 4.9007 k = 0.0342 0.0592-0.0000 ( 13925 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2539 -20.2539 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6872 -5.6872 -4.9081 -4.9081 -2.1373 -2.1373 0.1427 0.1427 0.2069 0.2069 1.7366 1.7366 1.8296 1.8296 2.0822 2.0822 2.8830 2.8830 3.1822 3.1822 3.4272 3.4272 3.7211 3.7211 4.4959 4.4959 4.6438 4.6438 4.7725 4.7725 4.8663 4.8663 k = 0.0256 0.0444-0.0000 ( 13941 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2539 -20.2539 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6932 -5.6932 -4.9107 -4.9107 -2.1461 -2.1461 0.1902 0.1902 0.2312 0.2312 1.7605 1.7605 1.8268 1.8268 2.0562 2.0562 2.8846 2.8846 3.1926 3.1926 3.4463 3.4463 3.6959 3.6959 4.5162 4.5162 4.6028 4.6028 4.7859 4.7859 4.8400 4.8400 k = 0.0171 0.0296-0.0000 ( 13925 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2538 -20.2538 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6975 -5.6975 -4.9126 -4.9126 -2.1523 -2.1523 0.2262 0.2262 0.2488 0.2488 1.7776 1.7776 1.8194 1.8194 2.0408 2.0408 2.8858 2.8858 3.2008 3.2008 3.4621 3.4621 3.6765 3.6765 4.5302 4.5302 4.5718 4.5718 4.7969 4.7969 4.8216 4.8216 k = 0.0085 0.0148-0.0000 ( 13909 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2538 -20.2538 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.7001 -5.7001 -4.9138 -4.9138 -2.1561 -2.1561 0.2487 0.2487 0.2596 0.2596 1.7879 1.7879 1.8124 1.8124 2.0332 2.0332 2.8866 2.8866 3.2061 3.2061 3.4727 3.4727 3.6642 3.6642 4.5363 4.5363 4.5545 4.5545 4.8036 4.8036 4.8110 4.8110 k = 0.0000 0.0000 0.0000 ( 13909 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2538 -20.2538 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.7009 -5.7009 -4.9142 -4.9142 -2.1573 -2.1573 0.2563 0.2563 0.2631 0.2631 1.7914 1.7914 1.8095 1.8095 2.0310 2.0310 2.8868 2.8868 3.2080 3.2080 3.4764 3.4764 3.6600 3.6600 4.5357 4.5357 4.5512 4.5512 4.8047 4.8047 4.8088 4.8088 k = 0.0000 0.0000 0.0000 ( 13909 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2538 -20.2538 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.7009 -5.7009 -4.9142 -4.9142 -2.1573 -2.1573 0.2563 0.2563 0.2631 0.2631 1.7914 1.7914 1.8095 1.8095 2.0310 2.0310 2.8868 2.8868 3.2080 3.2080 3.4764 3.4764 3.6600 3.6600 4.5357 4.5357 4.5512 4.5512 4.8047 4.8047 4.8088 4.8088 k = 0.0000 0.0000 0.0170 ( 13921 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2538 -20.2538 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6999 -5.6999 -4.9165 -4.9165 -2.1530 -2.1530 0.2543 0.2543 0.2586 0.2586 1.8002 1.8002 1.8107 1.8107 2.0324 2.0324 2.8836 2.8836 3.2029 3.2029 3.3713 3.3713 3.7703 3.7703 4.5349 4.5349 4.5516 4.5516 4.8130 4.8130 4.8172 4.8172 k = 0.0000 0.0000 0.0341 ( 13921 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2538 -20.2538 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6966 -5.6966 -4.9232 -4.9232 -2.1403 -2.1403 0.2284 0.2284 0.2654 0.2654 1.8145 1.8145 1.8258 1.8258 2.0363 2.0363 2.8739 2.8739 3.1881 3.1881 3.2135 3.2135 3.9440 3.9440 4.5332 4.5332 4.5532 4.5532 4.8372 4.8372 4.8420 4.8420 k = 0.0000 0.0000 0.0511 ( 13927 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2538 -20.2538 -20.2537 -20.2537 -20.2536 -20.2536 -20.2517 -20.2517 -5.6913 -5.6913 -4.9344 -4.9344 -2.1193 -2.1193 0.1871 0.1871 0.2767 0.2767 1.8207 1.8207 1.8655 1.8655 2.0430 2.0430 2.8584 2.8584 3.0559 3.0559 3.1643 3.1643 4.1290 4.1290 4.5321 4.5321 4.5566 4.5566 4.8754 4.8754 4.8816 4.8816 k = 0.0000 0.0000 0.0681 ( 13939 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2538 -20.2538 -20.2537 -20.2537 -20.2536 -20.2536 -20.2518 -20.2518 -5.6837 -5.6837 -4.9496 -4.9496 -2.0903 -2.0903 0.1329 0.1329 0.2925 0.2925 1.8294 1.8294 1.9149 1.9149 2.0522 2.0522 2.8382 2.8382 2.9055 2.9055 3.1326 3.1326 4.3195 4.3195 4.5333 4.5333 4.5626 4.5626 4.9255 4.9255 4.9341 4.9341 k = 0.0000 0.0000 0.0851 ( 13927 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4311 -20.4311 -20.2538 -20.2538 -20.2536 -20.2536 -20.2536 -20.2536 -20.2518 -20.2518 -5.6741 -5.6741 -4.9686 -4.9686 -2.0537 -2.0537 0.0682 0.0682 0.3130 0.3130 1.8405 1.8405 1.9673 1.9673 2.0641 2.0641 2.7658 2.7658 2.8158 2.8158 3.0945 3.0945 4.5073 4.5073 4.5447 4.5447 4.5715 4.5715 4.9858 4.9858 4.9978 4.9978 k = 0.0000 0.0000 0.1022 ( 13891 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4311 -20.4311 -20.2538 -20.2538 -20.2536 -20.2536 -20.2536 -20.2536 -20.2518 -20.2518 -5.6624 -5.6624 -4.9910 -4.9910 -2.0098 -2.0098 -0.0048 -0.0048 0.3380 0.3380 1.8540 1.8540 2.0121 2.0121 2.0787 2.0787 2.6464 2.6464 2.7917 2.7917 3.0512 3.0512 4.5409 4.5409 4.5835 4.5835 4.7174 4.7174 5.0548 5.0548 5.0710 5.0710 k = 0.0000 0.0000 0.1192 ( 13903 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4311 -20.4311 -20.2538 -20.2538 -20.2536 -20.2536 -20.2535 -20.2535 -20.2519 -20.2519 -5.6487 -5.6487 -5.0164 -5.0164 -1.9592 -1.9592 -0.0841 -0.0841 0.3677 0.3677 1.8700 1.8700 2.0316 2.0316 2.0958 2.0958 2.5584 2.5584 2.7716 2.7716 3.0040 3.0040 4.5521 4.5521 4.5986 4.5986 4.9195 4.9195 5.1317 5.1317 5.1524 5.1524 k = 0.0000 0.0000 0.1362 ( 13885 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4311 -20.4311 -20.2538 -20.2538 -20.2536 -20.2536 -20.2534 -20.2534 -20.2519 -20.2519 -5.6329 -5.6329 -5.0443 -5.0443 -1.9024 -1.9024 -0.1683 -0.1683 0.4021 0.4021 1.8884 1.8884 2.0067 2.0067 2.1155 2.1155 2.5131 2.5131 2.7631 2.7631 2.9541 2.9541 4.5662 4.5662 4.6168 4.6168 5.1241 5.1241 5.2166 5.2166 5.2408 5.2408 k = 0.0000 0.0000 0.1532 ( 13861 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4311 -20.4311 -20.2537 -20.2537 -20.2535 -20.2535 -20.2533 -20.2533 -20.2520 -20.2520 -5.6151 -5.6151 -5.0744 -5.0744 -1.8399 -1.8399 -0.2561 -0.2561 0.4413 0.4413 1.9091 1.9091 1.9369 1.9369 2.1378 2.1378 2.4980 2.4980 2.7787 2.7787 2.9023 2.9023 4.5837 4.5837 4.6380 4.6380 5.1985 5.1985 5.2949 5.2949 5.3352 5.3352 k = 0.0000 0.0000 0.1703 ( 13855 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4312 -20.4312 -20.2537 -20.2537 -20.2536 -20.2536 -20.2532 -20.2532 -20.2520 -20.2520 -5.5955 -5.5955 -5.1062 -5.1062 -1.7722 -1.7722 -0.3466 -0.3466 0.4852 0.4852 1.8404 1.8404 1.9321 1.9321 2.1626 2.1626 2.4850 2.4850 2.8283 2.8283 2.8495 2.8495 4.6046 4.6046 4.6622 4.6622 5.0538 5.0538 5.3514 5.3514 5.3937 5.3937 k = 0.0000 0.0000 0.1873 ( 13861 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4312 -20.4312 -20.2537 -20.2537 -20.2536 -20.2536 -20.2532 -20.2532 -20.2521 -20.2521 -5.5739 -5.5739 -5.1392 -5.1392 -1.6998 -1.6998 -0.4391 -0.4391 0.5341 0.5341 1.7327 1.7327 1.9573 1.9573 2.1899 2.1899 2.4615 2.4615 2.7963 2.7963 2.9089 2.9089 4.6288 4.6288 4.6893 4.6893 4.8994 4.8994 5.2773 5.2773 5.3459 5.3459 k = 0.0000 0.0000 0.2043 ( 13856 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4312 -20.4312 -20.2537 -20.2537 -20.2536 -20.2536 -20.2531 -20.2531 -20.2522 -20.2522 -5.5506 -5.5506 -5.1731 -5.1731 -1.6233 -1.6233 -0.5330 -0.5330 0.5879 0.5879 1.6219 1.6219 1.9848 1.9848 2.2197 2.2197 2.4293 2.4293 2.7433 2.7433 3.0109 3.0109 4.6561 4.6561 4.7193 4.7193 4.7411 4.7411 5.2102 5.2102 5.2835 5.2835 k = 0.0000 0.0000 0.2213 ( 13838 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4313 -20.4313 -20.2537 -20.2537 -20.2536 -20.2536 -20.2530 -20.2530 -20.2522 -20.2522 -5.5255 -5.5255 -5.2076 -5.2076 -1.5430 -1.5430 -0.6278 -0.6278 0.6467 0.6467 1.5117 1.5117 2.0144 2.0144 2.2520 2.2520 2.3921 2.3921 2.6908 2.6908 3.1266 3.1266 4.5821 4.5821 4.6865 4.6865 4.7520 4.7520 5.1477 5.1477 5.2231 5.2231 k = 0.0000 0.0000 0.2384 ( 13826 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4313 -20.4313 -20.2537 -20.2537 -20.2536 -20.2536 -20.2529 -20.2529 -20.2523 -20.2523 -5.4988 -5.4988 -5.2423 -5.2423 -1.4595 -1.4595 -0.7231 -0.7231 0.7106 0.7106 1.4043 1.4043 2.0460 2.0460 2.2866 2.2866 2.3523 2.3523 2.6392 2.6392 3.2519 3.2519 4.4237 4.4237 4.7199 4.7199 4.7875 4.7875 5.0887 5.0887 5.1649 5.1649 k = 0.0000 0.0000 0.2554 ( 13832 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4313 -20.4313 -20.2536 -20.2536 -20.2536 -20.2536 -20.2529 -20.2529 -20.2523 -20.2523 -5.4706 -5.4706 -5.2770 -5.2770 -1.3732 -1.3732 -0.8184 -0.8184 0.7796 0.7796 1.3007 1.3007 2.0795 2.0795 2.3114 2.3114 2.3235 2.3235 2.5889 2.5889 3.3841 3.3841 4.2668 4.2668 4.7562 4.7562 4.8256 4.8256 5.0328 5.0328 5.1091 5.1091 k = 0.0000 0.0000 0.2724 ( 13802 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4313 -20.4313 -20.2536 -20.2536 -20.2536 -20.2536 -20.2527 -20.2527 -20.2524 -20.2524 -5.4410 -5.4410 -5.3113 -5.3113 -1.2846 -1.2846 -0.9135 -0.9135 0.8537 0.8537 1.2015 1.2015 2.1148 2.1148 2.2704 2.2704 2.3627 2.3627 2.5401 2.5401 3.5218 3.5218 4.1119 4.1119 4.7953 4.7953 4.8665 4.8665 4.9798 4.9798 5.0556 5.0556 k = 0.0000 0.0000 0.2894 ( 13844 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2536 -20.2536 -20.2536 -20.2536 -20.2527 -20.2527 -20.2525 -20.2525 -5.4101 -5.4101 -5.3451 -5.3451 -1.1939 -1.1939 -1.0080 -1.0080 0.9330 0.9330 1.1070 1.1070 2.1518 2.1518 2.2299 2.2299 2.4041 2.4041 2.4929 2.4929 3.6641 3.6641 3.9596 3.9596 4.8373 4.8373 4.9099 4.9099 4.9296 4.9296 5.0045 5.0045 k = 0.0000 0.0000 0.3065 ( 13868 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2537 -20.2537 -20.2537 -20.2537 -20.2526 -20.2526 -20.2526 -20.2526 -5.3781 -5.3781 -5.3781 -5.3781 -1.1016 -1.1016 -1.1016 -1.1016 1.0175 1.0175 1.0175 1.0175 2.1902 2.1902 2.1902 2.1902 2.4475 2.4475 2.4475 2.4475 3.8102 3.8102 3.8102 3.8102 4.8821 4.8821 4.8821 4.8821 4.9559 4.9559 4.9559 4.9559 k = 0.0000 0.0000 0.3065 ( 13868 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2537 -20.2537 -20.2537 -20.2537 -20.2526 -20.2526 -20.2526 -20.2526 -5.3781 -5.3781 -5.3781 -5.3781 -1.1016 -1.1016 -1.1016 -1.1016 1.0175 1.0175 1.0175 1.0175 2.1902 2.1902 2.1902 2.1902 2.4475 2.4475 2.4475 2.4475 3.8102 3.8102 3.8102 3.8102 4.8821 4.8821 4.8821 4.8821 4.9559 4.9559 4.9559 4.9559 k = 0.0147 0.0085 0.3065 ( 13848 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2536 -20.2536 -20.2536 -20.2536 -20.2526 -20.2526 -20.2526 -20.2526 -5.3774 -5.3774 -5.3774 -5.3774 -1.1021 -1.1021 -1.1021 -1.1021 1.0109 1.0109 1.0109 1.0109 2.1933 2.1933 2.1933 2.1933 2.4499 2.4499 2.4499 2.4499 3.8039 3.8039 3.8039 3.8039 4.8843 4.8843 4.8843 4.8843 4.9582 4.9582 4.9582 4.9582 k = 0.0294 0.0170 0.3065 ( 13850 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2536 -20.2536 -20.2536 -20.2536 -20.2526 -20.2526 -20.2526 -20.2526 -5.3753 -5.3753 -5.3753 -5.3753 -1.1037 -1.1037 -1.1037 -1.1037 0.9917 0.9917 0.9917 0.9917 2.2010 2.2010 2.2010 2.2010 2.4581 2.4581 2.4581 2.4581 3.7853 3.7853 3.7853 3.7853 4.8901 4.8901 4.8901 4.8901 4.9655 4.9655 4.9655 4.9655 k = 0.0441 0.0255 0.3065 ( 13848 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2537 -20.2537 -20.2537 -20.2537 -20.2526 -20.2526 -20.2526 -20.2526 -5.3717 -5.3717 -5.3717 -5.3717 -1.1063 -1.1063 -1.1063 -1.1063 0.9617 0.9617 0.9617 0.9617 2.2098 2.2098 2.2098 2.2098 2.4740 2.4740 2.4740 2.4740 3.7554 3.7554 3.7554 3.7554 4.8979 4.8979 4.8979 4.8979 4.9789 4.9789 4.9789 4.9789 k = 0.0588 0.0340 0.3065 ( 13858 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2537 -20.2537 -20.2537 -20.2537 -20.2526 -20.2526 -20.2526 -20.2526 -5.3668 -5.3668 -5.3668 -5.3668 -1.1102 -1.1102 -1.1102 -1.1102 0.9231 0.9231 0.9231 0.9231 2.2152 2.2152 2.2152 2.2152 2.4997 2.4997 2.4997 2.4997 3.7153 3.7153 3.7153 3.7153 4.9055 4.9055 4.9055 4.9055 5.0000 5.0000 5.0000 5.0000 k = 0.0735 0.0425 0.3065 ( 13862 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2537 -20.2537 -20.2537 -20.2537 -20.2526 -20.2526 -20.2526 -20.2526 -5.3605 -5.3605 -5.3605 -5.3605 -1.1155 -1.1155 -1.1155 -1.1155 0.8783 0.8783 0.8783 0.8783 2.2144 2.2144 2.2144 2.2144 2.5357 2.5357 2.5357 2.5357 3.6666 3.6666 3.6666 3.6666 4.9116 4.9116 4.9116 4.9116 5.0293 5.0293 5.0293 5.0293 k = 0.0882 0.0509 0.3065 ( 13868 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2537 -20.2537 -20.2537 -20.2537 -20.2526 -20.2526 -20.2526 -20.2526 -5.3529 -5.3529 -5.3529 -5.3529 -1.1223 -1.1223 -1.1223 -1.1223 0.8297 0.8297 0.8297 0.8297 2.2066 2.2066 2.2066 2.2066 2.5801 2.5801 2.5801 2.5801 3.6108 3.6108 3.6108 3.6108 4.9163 4.9163 4.9163 4.9163 5.0664 5.0664 5.0664 5.0664 k = 0.1029 0.0594 0.3065 ( 13880 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2537 -20.2537 -20.2537 -20.2537 -20.2526 -20.2526 -20.2526 -20.2526 -5.3440 -5.3440 -5.3440 -5.3440 -1.1309 -1.1309 -1.1309 -1.1309 0.7793 0.7793 0.7793 0.7793 2.1927 2.1927 2.1927 2.1927 2.6299 2.6299 2.6299 2.6299 3.5494 3.5494 3.5494 3.5494 4.9207 4.9207 4.9207 4.9207 5.1099 5.1099 5.1099 5.1099 k = 0.1176 0.0679 0.3065 ( 13888 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2538 -20.2538 -20.2538 -20.2538 -20.2527 -20.2527 -20.2527 -20.2527 -5.3338 -5.3338 -5.3338 -5.3338 -1.1414 -1.1414 -1.1414 -1.1414 0.7288 0.7288 0.7288 0.7288 2.1740 2.1740 2.1740 2.1740 2.6815 2.6815 2.6815 2.6815 3.4841 3.4841 3.4841 3.4841 4.9265 4.9265 4.9265 4.9265 5.1587 5.1587 5.1587 5.1587 k = 0.1324 0.0764 0.3065 ( 13892 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2538 -20.2538 -20.2538 -20.2538 -20.2527 -20.2527 -20.2527 -20.2527 -5.3224 -5.3224 -5.3224 -5.3224 -1.1541 -1.1541 -1.1541 -1.1541 0.6798 0.6798 0.6798 0.6798 2.1515 2.1515 2.1515 2.1515 2.7315 2.7315 2.7315 2.7315 3.4165 3.4165 3.4165 3.4165 4.9351 4.9351 4.9351 4.9351 5.2113 5.2113 5.2113 5.2113 k = 0.1471 0.0849 0.3065 ( 13886 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2538 -20.2538 -20.2538 -20.2538 -20.2527 -20.2527 -20.2527 -20.2527 -5.3099 -5.3099 -5.3099 -5.3099 -1.1693 -1.1693 -1.1693 -1.1693 0.6333 0.6333 0.6333 0.6333 2.1264 2.1264 2.1264 2.1264 2.7766 2.7766 2.7766 2.7766 3.3485 3.3485 3.3485 3.3485 4.9486 4.9486 4.9486 4.9486 5.2661 5.2661 5.2661 5.2661 k = 0.1618 0.0934 0.3065 ( 13898 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2538 -20.2538 -20.2538 -20.2538 -20.2527 -20.2527 -20.2527 -20.2527 -5.2963 -5.2963 -5.2963 -5.2963 -1.1871 -1.1871 -1.1871 -1.1871 0.5905 0.5905 0.5905 0.5905 2.0993 2.0993 2.0993 2.0993 2.8131 2.8131 2.8131 2.8131 3.2824 3.2824 3.2824 3.2824 4.9685 4.9685 4.9685 4.9685 5.3214 5.3214 5.3214 5.3214 k = 0.1765 0.1019 0.3065 ( 13894 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2538 -20.2538 -20.2538 -20.2538 -20.2527 -20.2527 -20.2527 -20.2527 -5.2817 -5.2817 -5.2817 -5.2817 -1.2077 -1.2077 -1.2077 -1.2077 0.5521 0.5521 0.5521 0.5521 2.0709 2.0709 2.0709 2.0709 2.8364 2.8364 2.8364 2.8364 3.2220 3.2220 3.2220 3.2220 4.9964 4.9964 4.9964 4.9964 5.3752 5.3752 5.3752 5.3752 k = 0.1912 0.1104 0.3065 ( 13894 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2539 -20.2539 -20.2539 -20.2539 -20.2527 -20.2527 -20.2527 -20.2527 -5.2663 -5.2663 -5.2663 -5.2663 -1.2310 -1.2310 -1.2310 -1.2310 0.5187 0.5187 0.5187 0.5187 2.0417 2.0417 2.0417 2.0417 2.8410 2.8410 2.8410 2.8410 3.1722 3.1722 3.1722 3.1722 5.0335 5.0335 5.0335 5.0335 5.4253 5.4253 5.4253 5.4253 k = 0.2059 0.1189 0.3065 ( 13902 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2539 -20.2539 -20.2539 -20.2539 -20.2527 -20.2527 -20.2527 -20.2527 -5.2500 -5.2500 -5.2500 -5.2500 -1.2572 -1.2572 -1.2572 -1.2572 0.4907 0.4907 0.4907 0.4907 2.0120 2.0120 2.0120 2.0120 2.8224 2.8224 2.8224 2.8224 3.1373 3.1373 3.1373 3.1373 5.0803 5.0803 5.0803 5.0803 5.4696 5.4696 5.4696 5.4696 k = 0.2206 0.1274 0.3065 ( 13902 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2539 -20.2539 -20.2539 -20.2539 -20.2527 -20.2527 -20.2527 -20.2527 -5.2330 -5.2330 -5.2330 -5.2330 -1.2860 -1.2860 -1.2860 -1.2860 0.4684 0.4684 0.4684 0.4684 1.9822 1.9822 1.9822 1.9822 2.7814 2.7814 2.7814 2.7814 3.1168 3.1168 3.1168 3.1168 5.1371 5.1371 5.1371 5.1371 5.5067 5.5067 5.5067 5.5067 k = 0.2353 0.1358 0.3065 ( 13906 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2539 -20.2539 -20.2539 -20.2539 -20.2527 -20.2527 -20.2527 -20.2527 -5.2154 -5.2154 -5.2154 -5.2154 -1.3174 -1.3174 -1.3174 -1.3174 0.4520 0.4520 0.4520 0.4520 1.9527 1.9527 1.9527 1.9527 2.7242 2.7242 2.7242 2.7242 3.1050 3.1050 3.1050 3.1050 5.2030 5.2030 5.2030 5.2030 5.5361 5.5361 5.5361 5.5361 k = 0.2500 0.1443 0.3065 ( 13910 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2539 -20.2539 -20.2539 -20.2539 -20.2527 -20.2527 -20.2527 -20.2527 -5.1974 -5.1974 -5.1974 -5.1974 -1.3509 -1.3509 -1.3509 -1.3509 0.4412 0.4412 0.4412 0.4412 1.9236 1.9236 1.9236 1.9236 2.6574 2.6574 2.6574 2.6574 3.0962 3.0962 3.0962 3.0962 5.2766 5.2766 5.2766 5.2766 5.5588 5.5588 5.5588 5.5588 k = 0.2647 0.1528 0.3065 ( 13912 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2540 -20.2540 -20.2540 -20.2540 -20.2527 -20.2527 -20.2527 -20.2527 -5.1790 -5.1790 -5.1790 -5.1790 -1.3862 -1.3862 -1.3862 -1.3862 0.4361 0.4361 0.4361 0.4361 1.8952 1.8952 1.8952 1.8952 2.5856 2.5856 2.5856 2.5856 3.0871 3.0871 3.0871 3.0871 5.3546 5.3546 5.3546 5.3546 5.5781 5.5781 5.5781 5.5781 k = 0.2794 0.1613 0.3065 ( 13900 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2540 -20.2540 -20.2540 -20.2540 -20.2527 -20.2527 -20.2527 -20.2527 -5.1604 -5.1604 -5.1604 -5.1604 -1.4228 -1.4228 -1.4228 -1.4228 0.4363 0.4363 0.4363 0.4363 1.8677 1.8677 1.8677 1.8677 2.5114 2.5114 2.5114 2.5114 3.0764 3.0764 3.0764 3.0764 5.4291 5.4291 5.4291 5.4291 5.6018 5.6018 5.6018 5.6018 k = 0.2941 0.1698 0.3065 ( 13900 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2540 -20.2540 -20.2540 -20.2540 -20.2527 -20.2527 -20.2527 -20.2527 -5.1419 -5.1419 -5.1419 -5.1419 -1.4603 -1.4603 -1.4603 -1.4603 0.4416 0.4416 0.4416 0.4416 1.8412 1.8412 1.8412 1.8412 2.4364 2.4364 2.4364 2.4364 3.0637 3.0637 3.0637 3.0637 5.4839 5.4839 5.4839 5.4839 5.6459 5.6459 5.6459 5.6459 k = 0.3088 0.1783 0.3065 ( 13904 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2540 -20.2540 -20.2540 -20.2540 -20.2527 -20.2527 -20.2527 -20.2527 -5.1234 -5.1234 -5.1234 -5.1234 -1.4980 -1.4980 -1.4980 -1.4980 0.4514 0.4514 0.4514 0.4514 1.8158 1.8158 1.8158 1.8158 2.3616 2.3616 2.3616 2.3616 3.0493 3.0493 3.0493 3.0493 5.5089 5.5089 5.5089 5.5089 5.7197 5.7197 5.7197 5.7197 k = 0.3235 0.1868 0.3065 ( 13908 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2540 -20.2540 -20.2540 -20.2540 -20.2527 -20.2527 -20.2527 -20.2527 -5.1053 -5.1053 -5.1053 -5.1053 -1.5356 -1.5356 -1.5356 -1.5356 0.4653 0.4653 0.4653 0.4653 1.7917 1.7917 1.7917 1.7917 2.2879 2.2879 2.2879 2.2879 3.0336 3.0336 3.0336 3.0336 5.5154 5.5154 5.5154 5.5154 5.8103 5.8103 5.8103 5.8103 k = 0.3382 0.1953 0.3065 ( 13916 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2527 -20.2527 -20.2527 -20.2527 -5.0877 -5.0877 -5.0877 -5.0877 -1.5724 -1.5724 -1.5724 -1.5724 0.4828 0.4828 0.4828 0.4828 1.7687 1.7687 1.7687 1.7687 2.2159 2.2159 2.2159 2.2159 3.0171 3.0171 3.0171 3.0171 5.5139 5.5139 5.5139 5.5139 5.9043 5.9043 5.9043 5.9043 k = 0.3529 0.2038 0.3065 ( 13922 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -5.0708 -5.0708 -5.0708 -5.0708 -1.6080 -1.6080 -1.6080 -1.6080 0.5033 0.5033 0.5033 0.5033 1.7471 1.7471 1.7471 1.7471 2.1464 2.1464 2.1464 2.1464 3.0005 3.0005 3.0005 3.0005 5.5089 5.5089 5.5089 5.5089 5.9931 5.9931 5.9931 5.9931 k = 0.3676 0.2123 0.3065 ( 13908 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -5.0547 -5.0547 -5.0547 -5.0547 -1.6418 -1.6418 -1.6418 -1.6418 0.5263 0.5263 0.5263 0.5263 1.7267 1.7267 1.7267 1.7267 2.0800 2.0800 2.0800 2.0800 2.9841 2.9841 2.9841 2.9841 5.5022 5.5022 5.5022 5.5022 6.0698 6.0698 6.0698 6.0698 k = 0.3824 0.2208 0.3065 ( 13912 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -5.0397 -5.0397 -5.0397 -5.0397 -1.6734 -1.6734 -1.6734 -1.6734 0.5510 0.5510 0.5510 0.5510 1.7076 1.7076 1.7076 1.7076 2.0174 2.0174 2.0174 2.0174 2.9685 2.9685 2.9685 2.9685 5.4949 5.4949 5.4949 5.4949 6.1295 6.1295 6.1295 6.1295 k = 0.3971 0.2292 0.3065 ( 13904 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2527 -20.2527 -20.2527 -20.2527 -5.0259 -5.0259 -5.0259 -5.0259 -1.7023 -1.7023 -1.7023 -1.7023 0.5766 0.5766 0.5766 0.5766 1.6895 1.6895 1.6895 1.6895 1.9597 1.9597 1.9597 1.9597 2.9539 2.9539 2.9539 2.9539 5.4876 5.4876 5.4876 5.4876 6.1715 6.1715 6.1715 6.1715 k = 0.4118 0.2377 0.3065 ( 13924 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -5.0136 -5.0136 -5.0136 -5.0136 -1.7282 -1.7282 -1.7282 -1.7282 0.6022 0.6022 0.6022 0.6022 1.6723 1.6723 1.6723 1.6723 1.9077 1.9077 1.9077 1.9077 2.9406 2.9406 2.9406 2.9406 5.4807 5.4807 5.4807 5.4807 6.1990 6.1990 6.1990 6.1990 k = 0.4265 0.2462 0.3065 ( 13936 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -5.0028 -5.0028 -5.0028 -5.0028 -1.7507 -1.7507 -1.7507 -1.7507 0.6269 0.6269 0.6269 0.6269 1.6560 1.6560 1.6560 1.6560 1.8626 1.8626 1.8626 1.8626 2.9291 2.9291 2.9291 2.9291 5.4745 5.4745 5.4745 5.4745 6.2163 6.2163 6.2163 6.2163 k = 0.4412 0.2547 0.3065 ( 13940 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4318 -20.4318 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9937 -4.9937 -4.9937 -4.9937 -1.7696 -1.7696 -1.7696 -1.7696 0.6496 0.6496 0.6496 0.6496 1.6405 1.6405 1.6405 1.6405 1.8253 1.8253 1.8253 1.8253 2.9193 2.9193 2.9193 2.9193 5.4692 5.4692 5.4692 5.4692 6.2268 6.2268 6.2268 6.2268 k = 0.4559 0.2632 0.3065 ( 13936 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4318 -20.4318 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9866 -4.9866 -4.9866 -4.9866 -1.7845 -1.7845 -1.7845 -1.7845 0.6690 0.6690 0.6690 0.6690 1.6265 1.6265 1.6265 1.6265 1.7965 1.7965 1.7965 1.7965 2.9116 2.9116 2.9116 2.9116 5.4649 5.4649 5.4649 5.4649 6.2331 6.2331 6.2331 6.2331 k = 0.4706 0.2717 0.3065 ( 13920 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9814 -4.9814 -4.9814 -4.9814 -1.7953 -1.7953 -1.7953 -1.7953 0.6840 0.6840 0.6840 0.6840 1.6149 1.6149 1.6149 1.6149 1.7764 1.7764 1.7764 1.7764 2.9060 2.9060 2.9060 2.9060 5.4618 5.4618 5.4618 5.4618 6.2367 6.2367 6.2367 6.2367 k = 0.4853 0.2802 0.3065 ( 13926 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9782 -4.9782 -4.9782 -4.9782 -1.8019 -1.8019 -1.8019 -1.8019 0.6935 0.6935 0.6935 0.6935 1.6072 1.6072 1.6072 1.6072 1.7647 1.7647 1.7647 1.7647 2.9026 2.9026 2.9026 2.9026 5.4600 5.4600 5.4600 5.4600 6.2386 6.2386 6.2386 6.2386 k = 0.5000 0.2887 0.3065 ( 13944 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4318 -20.4318 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9771 -4.9771 -4.9771 -4.9771 -1.8041 -1.8041 -1.8041 -1.8041 0.6967 0.6967 0.6967 0.6967 1.6045 1.6045 1.6045 1.6045 1.7608 1.7608 1.7608 1.7608 2.9014 2.9014 2.9014 2.9014 5.4593 5.4593 5.4593 5.4593 6.2392 6.2392 6.2392 6.2392 k = 0.5000 0.2887 0.3065 ( 13944 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4318 -20.4318 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9771 -4.9771 -4.9771 -4.9771 -1.8041 -1.8041 -1.8041 -1.8041 0.6967 0.6967 0.6967 0.6967 1.6045 1.6045 1.6045 1.6045 1.7608 1.7608 1.7608 1.7608 2.9014 2.9014 2.9014 2.9014 5.4593 5.4593 5.4593 5.4593 6.2392 6.2392 6.2392 6.2392 k = 0.4917 0.3031 0.3065 ( 13930 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4318 -20.4318 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9768 -4.9768 -4.9768 -4.9768 -1.8054 -1.8054 -1.8030 -1.8030 0.6971 0.6971 0.6986 0.6986 1.5906 1.5906 1.6051 1.6051 1.7539 1.7539 1.7594 1.7594 2.9029 2.9029 2.9280 2.9280 5.4322 5.4322 5.4640 5.4640 6.2286 6.2286 6.2734 6.2734 k = 0.4833 0.3175 0.3065 ( 13918 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9759 -4.9759 -4.9759 -4.9759 -1.8070 -1.8070 -1.8023 -1.8023 0.6997 0.6997 0.7028 0.7028 1.5627 1.5627 1.5930 1.5930 1.7419 1.7419 1.7490 1.7490 2.9324 2.9324 2.9801 2.9801 5.3874 5.3874 5.4455 5.4455 6.2413 6.2413 6.3265 6.3265 k = 0.4750 0.3320 0.3065 ( 13914 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9744 -4.9744 -4.9744 -4.9744 -1.8089 -1.8089 -1.8018 -1.8018 0.7044 0.7044 0.7092 0.7092 1.5215 1.5215 1.5681 1.5681 1.7283 1.7283 1.7325 1.7325 2.9869 2.9869 3.0537 3.0537 5.3307 5.3307 5.4080 5.4080 6.2713 6.2713 6.3920 6.3920 k = 0.4667 0.3464 0.3065 ( 13912 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9724 -4.9724 -4.9724 -4.9724 -1.8111 -1.8111 -1.8017 -1.8017 0.7111 0.7111 0.7180 0.7180 1.4698 1.4698 1.5309 1.5309 1.7136 1.7136 1.7143 1.7143 3.0624 3.0624 3.1445 3.1445 5.2673 5.2673 5.3573 5.3573 6.3088 6.3088 6.4622 6.4622 k = 0.4583 0.3608 0.3065 ( 13900 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9698 -4.9698 -4.9698 -4.9698 -1.8136 -1.8136 -1.8019 -1.8019 0.7198 0.7198 0.7290 0.7290 1.4115 1.4115 1.4837 1.4837 1.6940 1.6940 1.7000 1.7000 3.1544 3.1544 3.2488 3.2488 5.2007 5.2007 5.2991 5.2991 6.3425 6.3425 6.5276 6.5276 k = 0.4500 0.3753 0.3065 ( 13896 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9668 -4.9668 -4.9667 -4.9667 -1.8164 -1.8164 -1.8024 -1.8024 0.7302 0.7302 0.7422 0.7422 1.3502 1.3502 1.4298 1.4298 1.6742 1.6742 1.6847 1.6847 3.2592 3.2592 3.3637 3.3637 5.1336 5.1336 5.2375 5.2375 6.3604 6.3604 6.5719 6.5719 k = 0.4417 0.3897 0.3065 ( 13904 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9633 -4.9633 -4.9632 -4.9632 -1.8196 -1.8196 -1.8034 -1.8034 0.7421 0.7421 0.7577 0.7577 1.2888 1.2888 1.3726 1.3726 1.6536 1.6536 1.6678 1.6678 3.3735 3.3735 3.4869 3.4869 5.0677 5.0677 5.1752 5.1752 6.3532 6.3532 6.5730 6.5730 k = 0.4333 0.4041 0.3065 ( 13902 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9594 -4.9594 -4.9594 -4.9594 -1.8230 -1.8230 -1.8047 -1.8047 0.7549 0.7549 0.7753 0.7753 1.2297 1.2297 1.3147 1.3147 1.6317 1.6317 1.6491 1.6491 3.4951 3.4951 3.6165 3.6165 5.0044 5.0044 5.1143 5.1143 6.3194 6.3194 6.5264 6.5264 k = 0.4250 0.4186 0.3065 ( 13898 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9553 -4.9553 -4.9552 -4.9552 -1.8267 -1.8267 -1.8064 -1.8064 0.7680 0.7680 0.7949 0.7949 1.1749 1.1749 1.2582 1.2582 1.6080 1.6080 1.6282 1.6282 3.6219 3.6219 3.7510 3.7510 4.9446 4.9446 5.0561 5.0561 6.2647 6.2647 6.4513 6.4513 k = 0.4167 0.4330 0.3065 ( 13898 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9509 -4.9509 -4.9509 -4.9509 -1.8307 -1.8307 -1.8085 -1.8085 0.7802 0.7802 0.8163 0.8163 1.1267 1.1267 1.2048 1.2048 1.5823 1.5823 1.6051 1.6051 3.7521 3.7521 3.8891 3.8891 4.8892 4.8892 5.0016 5.0016 6.1968 6.1968 6.3632 6.3632 k = 0.4083 0.4474 0.3065 ( 13902 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9465 -4.9465 -4.9464 -4.9464 -1.8349 -1.8349 -1.8110 -1.8110 0.7897 0.7897 0.8391 0.8391 1.0876 1.0876 1.1556 1.1556 1.5544 1.5544 1.5795 1.5795 3.8839 3.8839 4.0292 4.0292 4.8387 4.8387 4.9513 4.9513 6.1217 6.1217 6.2698 6.2698 k = 0.4000 0.4619 0.3065 ( 13918 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4318 -20.4318 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9420 -4.9420 -4.9419 -4.9419 -1.8393 -1.8393 -1.8138 -1.8138 0.7943 0.7943 0.8626 0.8626 1.0603 1.0603 1.1124 1.1124 1.5243 1.5243 1.5516 1.5516 4.0158 4.0158 4.1698 4.1698 4.7938 4.7938 4.9057 4.9057 6.0438 6.0438 6.1747 6.1747 k = 0.3917 0.4763 0.3065 ( 13912 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4318 -20.4318 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9376 -4.9376 -4.9375 -4.9375 -1.8438 -1.8438 -1.8168 -1.8168 0.7920 0.7920 0.8851 0.8851 1.0473 1.0473 1.0772 1.0772 1.4919 1.4919 1.5214 1.5214 4.1454 4.1454 4.3085 4.3085 4.7555 4.7555 4.8652 4.8652 5.9660 5.9660 6.0800 6.0800 k = 0.3833 0.4907 0.3065 ( 13900 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9334 -4.9334 -4.9333 -4.9333 -1.8482 -1.8482 -1.8200 -1.8200 0.7830 0.7830 0.9032 0.9032 1.0486 1.0486 1.0538 1.0538 1.4574 1.4574 1.4889 1.4889 4.2705 4.2705 4.4413 4.4413 4.7263 4.7263 4.8300 4.8300 5.8911 5.8911 5.9875 5.9875 k = 0.3750 0.5052 0.3065 ( 13880 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -4.9295 -4.9295 -4.9294 -4.9294 -1.8525 -1.8525 -1.8232 -1.8232 0.7696 0.7696 0.9116 0.9116 1.0477 1.0477 1.0618 1.0618 1.4207 1.4207 1.4544 1.4544 4.3878 4.3878 4.5554 4.5554 4.7161 4.7161 4.8003 4.8003 5.8216 5.8216 5.8989 5.8989 k = 0.3667 0.5196 0.3065 ( 13874 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -4.9261 -4.9261 -4.9260 -4.9260 -1.8564 -1.8564 -1.8263 -1.8263 0.7550 0.7550 0.9085 0.9085 1.0609 1.0609 1.0839 1.0839 1.3821 1.3821 1.4183 1.4183 4.4935 4.4935 4.6110 4.6110 4.7613 4.7613 4.7758 4.7758 5.7604 5.7604 5.8167 5.8167 k = 0.3583 0.5340 0.3065 ( 13888 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9232 -4.9232 -4.9231 -4.9231 -1.8599 -1.8599 -1.8291 -1.8291 0.7417 0.7417 0.8996 0.8996 1.0877 1.0877 1.1118 1.1118 1.3418 1.3418 1.3810 1.3810 4.5827 4.5827 4.6135 4.6135 4.7567 4.7567 4.8510 4.8510 5.7106 5.7106 5.7444 5.7444 k = 0.3500 0.5485 0.3065 ( 13872 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -4.9210 -4.9210 -4.9209 -4.9209 -1.8626 -1.8626 -1.8314 -1.8314 0.7314 0.7314 0.8906 0.8906 1.1221 1.1221 1.1428 1.1428 1.3002 1.3002 1.3441 1.3441 4.6065 4.6065 4.6508 4.6508 4.7422 4.7422 4.9337 4.9337 5.6752 5.6752 5.6870 5.6870 k = 0.3417 0.5629 0.3065 ( 13852 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2527 -20.2527 -20.2527 -20.2527 -4.9196 -4.9196 -4.9195 -4.9195 -1.8645 -1.8645 -1.8329 -1.8329 0.7248 0.7248 0.8843 0.8843 1.1602 1.1602 1.1723 1.1723 1.2585 1.2585 1.3112 1.3112 4.6010 4.6010 4.6949 4.6949 4.7309 4.7309 4.9889 4.9889 5.6511 5.6511 5.6556 5.6556 k = 0.3333 0.5774 0.3065 ( 13854 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2527 -20.2527 -20.2527 -20.2527 -4.9191 -4.9191 -4.9190 -4.9190 -1.8651 -1.8651 -1.8335 -1.8335 0.7226 0.7226 0.8821 0.8821 1.1872 1.1872 1.1879 1.1879 1.2297 1.2297 1.2953 1.2953 4.5990 4.5990 4.7160 4.7160 4.7204 4.7204 5.0077 5.0077 5.6398 5.6398 5.6501 5.6501 k = 0.3333 0.5774 0.3065 ( 13854 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2527 -20.2527 -20.2527 -20.2527 -4.9191 -4.9191 -4.9190 -4.9190 -1.8651 -1.8651 -1.8335 -1.8335 0.7226 0.7226 0.8821 0.8821 1.1872 1.1872 1.1879 1.1879 1.2297 1.2297 1.2953 1.2953 4.5990 4.5990 4.7160 4.7160 4.7204 4.7204 5.0077 5.0077 5.6398 5.6398 5.6501 5.6501 k = 0.3248 0.5625 0.3065 ( 13862 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2527 -20.2527 -20.2527 -20.2527 -4.9197 -4.9197 -4.9195 -4.9195 -1.8644 -1.8644 -1.8328 -1.8328 0.7250 0.7250 0.8845 0.8845 1.1573 1.1573 1.1703 1.1703 1.2614 1.2614 1.3133 1.3133 4.6011 4.6011 4.6958 4.6958 4.7308 4.7308 4.9904 4.9904 5.6480 5.6480 5.6535 5.6535 k = 0.3162 0.5477 0.3065 ( 13858 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2527 -20.2527 -20.2527 -20.2527 -4.9214 -4.9214 -4.9212 -4.9212 -1.8619 -1.8619 -1.8306 -1.8306 0.7320 0.7320 0.8917 0.8917 1.1118 1.1118 1.1340 1.1340 1.3103 1.3103 1.3532 1.3532 4.6072 4.6072 4.6593 4.6593 4.7417 4.7417 4.9463 4.9463 5.6586 5.6586 5.6634 5.6634 k = 0.3077 0.5329 0.3065 ( 13880 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9244 -4.9244 -4.9242 -4.9242 -1.8574 -1.8574 -1.8266 -1.8266 0.7434 0.7434 0.9034 0.9034 1.0649 1.0649 1.0917 1.0917 1.3632 1.3632 1.4018 1.4018 4.6098 4.6098 4.6166 4.6166 4.7553 4.7553 4.8868 4.8868 5.6589 5.6589 5.6741 5.6741 k = 0.2991 0.5181 0.3065 ( 13880 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -4.9287 -4.9287 -4.9285 -4.9285 -1.8508 -1.8508 -1.8205 -1.8205 0.7587 0.7587 0.9182 0.9182 1.0192 1.0192 1.0481 1.0481 1.4188 1.4188 1.4550 1.4550 4.5506 4.5506 4.6271 4.6271 4.7728 4.7728 4.8210 4.8210 5.6507 5.6507 5.6741 5.6741 k = 0.2906 0.5033 0.3065 ( 13880 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -4.9344 -4.9344 -4.9342 -4.9342 -1.8418 -1.8418 -1.8122 -1.8122 0.7765 0.7765 0.9282 0.9282 0.9830 0.9830 1.0057 1.0057 1.4770 1.4770 1.5116 1.5116 4.4850 4.4850 4.6316 4.6316 4.7602 4.7602 4.7942 4.7942 5.6330 5.6330 5.6621 5.6621 k = 0.2821 0.4885 0.3065 ( 13892 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9415 -4.9415 -4.9413 -4.9413 -1.8303 -1.8303 -1.8016 -1.8016 0.7941 0.7941 0.9047 0.9047 0.9679 0.9679 0.9853 0.9853 1.5374 1.5374 1.5710 1.5710 4.4152 4.4152 4.6070 4.6070 4.7295 4.7295 4.8192 4.8192 5.6066 5.6066 5.6394 5.6394 k = 0.2735 0.4737 0.3065 ( 13888 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -4.9500 -4.9500 -4.9499 -4.9499 -1.8162 -1.8162 -1.7883 -1.7883 0.8045 0.8045 0.8618 0.8618 0.9420 0.9420 1.0118 1.0118 1.6000 1.6000 1.6329 1.6329 4.3428 4.3428 4.5464 4.5464 4.7370 4.7370 4.8477 4.8477 5.5734 5.5734 5.6085 5.6085 k = 0.2650 0.4589 0.3065 ( 13904 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -4.9599 -4.9599 -4.9598 -4.9598 -1.7993 -1.7993 -1.7725 -1.7725 0.7963 0.7963 0.8166 0.8166 0.9395 0.9395 1.0458 1.0458 1.6646 1.6646 1.6971 1.6971 4.2691 4.2691 4.4725 4.4725 4.7604 4.7604 4.8791 4.8791 5.5353 5.5353 5.5718 5.5718 k = 0.2564 0.4441 0.3065 ( 13904 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -4.9711 -4.9711 -4.9711 -4.9711 -1.7797 -1.7797 -1.7540 -1.7540 0.7696 0.7696 0.7719 0.7719 0.9605 0.9605 1.0845 1.0845 1.7312 1.7312 1.7635 1.7635 4.1946 4.1946 4.3952 4.3952 4.7899 4.7899 4.9129 4.9129 5.4942 5.4942 5.5316 5.5316 k = 0.2479 0.4293 0.3065 ( 13912 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -4.9837 -4.9837 -4.9837 -4.9837 -1.7574 -1.7574 -1.7328 -1.7328 0.7283 0.7283 0.7345 0.7345 0.9948 0.9948 1.1271 1.1271 1.7996 1.7996 1.8318 1.8318 4.1200 4.1200 4.3169 4.3169 4.8227 4.8227 4.9483 4.9483 5.4522 5.4522 5.4899 5.4899 k = 0.2393 0.4145 0.3065 ( 13912 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -4.9975 -4.9975 -4.9975 -4.9975 -1.7324 -1.7324 -1.7091 -1.7091 0.6865 0.6865 0.6972 0.6972 1.0365 1.0365 1.1731 1.1731 1.8699 1.8699 1.9021 1.9021 4.0456 4.0456 4.2387 4.2387 4.8572 4.8572 4.9841 4.9841 5.4113 5.4113 5.4484 5.4484 k = 0.2308 0.3997 0.3065 ( 13910 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -5.0124 -5.0124 -5.0124 -5.0124 -1.7049 -1.7049 -1.6828 -1.6828 0.6468 0.6468 0.6601 0.6601 1.0831 1.0831 1.2222 1.2222 1.9418 1.9418 1.9741 1.9741 3.9717 3.9717 4.1611 4.1611 4.8922 4.8922 5.0184 5.0184 5.3740 5.3740 5.4088 5.4088 k = 0.2222 0.3849 0.3065 ( 13918 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -5.0284 -5.0284 -5.0283 -5.0283 -1.6751 -1.6751 -1.6543 -1.6543 0.6096 0.6096 0.6246 0.6246 1.1333 1.1333 1.2741 1.2741 2.0152 2.0152 2.0477 2.0477 3.8985 3.8985 4.0842 4.0842 4.9260 4.9260 5.0482 5.0482 5.3439 5.3439 5.3728 5.3728 k = 0.2137 0.3701 0.3065 ( 13918 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -5.0452 -5.0452 -5.0452 -5.0452 -1.6432 -1.6432 -1.6237 -1.6237 0.5752 0.5752 0.5914 0.5914 1.1864 1.1864 1.3283 1.3283 2.0901 2.0901 2.1229 2.1229 3.8260 3.8260 4.0080 4.0080 4.9569 4.9569 5.0685 5.0685 5.3261 5.3261 5.3427 5.3427 k = 0.2051 0.3553 0.3065 ( 13910 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -5.0628 -5.0628 -5.0627 -5.0627 -1.6094 -1.6094 -1.5914 -1.5914 0.5440 0.5440 0.5611 0.5611 1.2420 1.2420 1.3846 1.3846 2.1663 2.1663 2.1995 2.1995 3.7544 3.7544 3.9328 3.9328 4.9819 4.9819 5.0741 5.0741 5.3210 5.3210 5.3259 5.3259 k = 0.1966 0.3405 0.3065 ( 13912 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2528 -20.2528 -20.2528 -20.2528 -5.0809 -5.0809 -5.0809 -5.0809 -1.5742 -1.5742 -1.5575 -1.5575 0.5164 0.5164 0.5341 0.5341 1.2995 1.2995 1.4426 1.4426 2.2437 2.2437 2.2772 2.2772 3.6837 3.6837 3.8583 3.8583 4.9985 4.9985 5.0645 5.0645 5.3105 5.3105 5.3437 5.3437 k = 0.1880 0.3257 0.3065 ( 13904 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2540 -20.2540 -20.2540 -20.2540 -20.2527 -20.2527 -20.2527 -20.2527 -5.0996 -5.0996 -5.0996 -5.0996 -1.5378 -1.5378 -1.5226 -1.5226 0.4928 0.4928 0.5108 0.5108 1.3586 1.3586 1.5019 1.5019 2.3220 2.3220 2.3561 2.3561 3.6140 3.6140 3.7845 3.7845 5.0047 5.0047 5.0448 5.0448 5.3125 5.3125 5.3742 5.3742 k = 0.1795 0.3109 0.3065 ( 13918 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2540 -20.2540 -20.2540 -20.2540 -20.2528 -20.2528 -20.2528 -20.2528 -5.1186 -5.1186 -5.1185 -5.1185 -1.5008 -1.5008 -1.4870 -1.4870 0.4735 0.4735 0.4918 0.4918 1.4188 1.4188 1.5621 1.5621 2.4012 2.4012 2.4359 2.4359 3.5451 3.5451 3.7114 3.7114 5.0014 5.0014 5.0205 5.0205 5.3257 5.3257 5.4116 5.4116 k = 0.1709 0.2961 0.3065 ( 13922 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2540 -20.2540 -20.2540 -20.2540 -20.2528 -20.2528 -20.2528 -20.2528 -5.1377 -5.1377 -5.1377 -5.1377 -1.4635 -1.4635 -1.4511 -1.4511 0.4589 0.4589 0.4774 0.4774 1.4799 1.4799 1.6227 1.6227 2.4809 2.4809 2.5164 2.5164 3.4773 3.4773 3.6388 3.6388 4.9916 4.9916 4.9951 4.9951 5.3463 5.3463 5.4515 5.4515 k = 0.1624 0.2813 0.3065 ( 13920 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2540 -20.2540 -20.2540 -20.2540 -20.2527 -20.2527 -20.2527 -20.2527 -5.1569 -5.1569 -5.1568 -5.1568 -1.4264 -1.4264 -1.4154 -1.4154 0.4494 0.4494 0.4679 0.4679 1.5413 1.5413 1.6834 1.6834 2.5609 2.5609 2.5973 2.5973 3.4105 3.4105 3.5666 3.5666 4.9706 4.9706 4.9785 4.9785 5.3700 5.3700 5.4909 5.4909 k = 0.1538 0.2665 0.3065 ( 13920 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2540 -20.2540 -20.2540 -20.2540 -20.2527 -20.2527 -20.2527 -20.2527 -5.1759 -5.1759 -5.1759 -5.1759 -1.3900 -1.3900 -1.3804 -1.3804 0.4453 0.4453 0.4637 0.4637 1.6026 1.6026 1.7436 1.7436 2.6407 2.6407 2.6785 2.6785 3.3449 3.3449 3.4949 3.4949 4.9483 4.9483 4.9647 4.9647 5.3927 5.3927 5.5272 5.5272 k = 0.1453 0.2517 0.3065 ( 13916 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2539 -20.2539 -20.2539 -20.2539 -20.2527 -20.2527 -20.2527 -20.2527 -5.1947 -5.1947 -5.1947 -5.1947 -1.3548 -1.3548 -1.3466 -1.3466 0.4470 0.4470 0.4652 0.4652 1.6636 1.6636 1.8029 1.8029 2.7194 2.7194 2.7594 2.7594 3.2811 3.2811 3.4235 3.4235 4.9288 4.9288 4.9518 4.9518 5.4108 5.4108 5.5572 5.5572 k = 0.1368 0.2369 0.3065 ( 13916 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2539 -20.2539 -20.2539 -20.2539 -20.2527 -20.2527 -20.2527 -20.2527 -5.2131 -5.2131 -5.2131 -5.2131 -1.3213 -1.3213 -1.3143 -1.3143 0.4547 0.4547 0.4725 0.4725 1.7236 1.7236 1.8607 1.8607 2.7956 2.7956 2.8395 2.8395 3.2204 3.2204 3.3528 3.3528 4.9124 4.9124 4.9408 4.9408 5.4207 5.4207 5.5772 5.5772 k = 0.1282 0.2221 0.3065 ( 13908 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2539 -20.2539 -20.2539 -20.2539 -20.2527 -20.2527 -20.2527 -20.2527 -5.2310 -5.2310 -5.2309 -5.2309 -1.2898 -1.2898 -1.2839 -1.2839 0.4685 0.4685 0.4858 0.4858 1.7823 1.7823 1.9165 1.9165 2.8651 2.8651 2.9174 2.9174 3.1666 3.1666 3.2837 3.2837 4.8995 4.8995 4.9323 4.9323 5.4193 5.4193 5.5827 5.5827 k = 0.1197 0.2073 0.3065 ( 13914 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2539 -20.2539 -20.2539 -20.2539 -20.2527 -20.2527 -20.2527 -20.2527 -5.2482 -5.2482 -5.2482 -5.2482 -1.2606 -1.2606 -1.2558 -1.2558 0.4886 0.4886 0.5052 0.5052 1.8393 1.8393 1.9698 1.9698 2.9157 2.9157 2.9890 2.9890 3.1318 3.1318 3.2202 3.2202 4.8900 4.8900 4.9265 4.9265 5.4045 5.4045 5.5694 5.5694 k = 0.1111 0.1925 0.3065 ( 13908 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4316 -20.4316 -20.4316 -20.4316 -20.2539 -20.2539 -20.2539 -20.2539 -20.2527 -20.2527 -20.2527 -20.2527 -5.2648 -5.2648 -5.2648 -5.2648 -1.2340 -1.2340 -1.2302 -1.2302 0.5148 0.5148 0.5305 0.5305 1.8940 1.8940 2.0199 2.0199 2.9225 2.9225 3.0352 3.0352 3.1403 3.1403 3.1808 3.1808 4.8839 4.8839 4.9234 4.9234 5.3758 5.3758 5.5355 5.5355 k = 0.1026 0.1776 0.3065 ( 13904 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2538 -20.2538 -20.2538 -20.2538 -20.2527 -20.2527 -20.2527 -20.2527 -5.2805 -5.2805 -5.2805 -5.2805 -1.2102 -1.2102 -1.2073 -1.2073 0.5469 0.5469 0.5615 0.5615 1.9460 1.9460 2.0664 2.0664 2.8870 2.8870 3.0144 3.0144 3.1908 3.1908 3.2070 3.2070 4.8808 4.8808 4.9228 4.9228 5.3351 5.3351 5.4839 5.4839 k = 0.0940 0.1628 0.3065 ( 13908 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2538 -20.2538 -20.2538 -20.2538 -20.2527 -20.2527 -20.2527 -20.2527 -5.2953 -5.2953 -5.2952 -5.2952 -1.1893 -1.1893 -1.1870 -1.1870 0.5845 0.5845 0.5978 0.5978 1.9949 1.9949 2.1087 2.1087 2.8340 2.8340 2.9543 2.9543 3.2581 3.2581 3.2709 3.2709 4.8804 4.8804 4.9242 4.9242 5.2860 5.2860 5.4204 5.4204 k = 0.0855 0.1480 0.3065 ( 13910 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2538 -20.2538 -20.2538 -20.2538 -20.2527 -20.2527 -20.2527 -20.2527 -5.3090 -5.3090 -5.3090 -5.3090 -1.1710 -1.1710 -1.1694 -1.1694 0.6269 0.6269 0.6388 0.6388 2.0402 2.0402 2.1461 2.1461 2.7756 2.7756 2.8854 2.8854 3.3302 3.3302 3.3420 3.3420 4.8821 4.8821 4.9270 4.9270 5.2325 5.2325 5.3514 5.3514 k = 0.0769 0.1332 0.3065 ( 13902 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2538 -20.2538 -20.2538 -20.2538 -20.2527 -20.2527 -20.2527 -20.2527 -5.3217 -5.3217 -5.3217 -5.3217 -1.1555 -1.1555 -1.1543 -1.1543 0.6734 0.6734 0.6836 0.6836 2.0815 2.0815 2.1780 2.1780 2.7163 2.7163 2.8145 2.8145 3.4028 3.4028 3.4135 3.4135 4.8852 4.8852 4.9304 4.9304 5.1784 5.1784 5.2818 5.2818 k = 0.0684 0.1184 0.3065 ( 13900 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2538 -20.2538 -20.2538 -20.2538 -20.2527 -20.2527 -20.2527 -20.2527 -5.3332 -5.3332 -5.3332 -5.3332 -1.1424 -1.1424 -1.1415 -1.1415 0.7228 0.7228 0.7314 0.7314 2.1181 2.1181 2.2038 2.2038 2.6585 2.6585 2.7443 2.7443 3.4739 3.4739 3.4829 3.4829 4.8890 4.8890 4.9334 4.9334 5.1267 5.1267 5.2150 5.2150 k = 0.0598 0.1036 0.3065 ( 13896 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2538 -20.2538 -20.2538 -20.2538 -20.2527 -20.2527 -20.2527 -20.2527 -5.3435 -5.3435 -5.3435 -5.3435 -1.1315 -1.1315 -1.1310 -1.1310 0.7741 0.7741 0.7808 0.7808 2.1494 2.1494 2.2224 2.2224 2.6046 2.6046 2.6768 2.6768 3.5418 3.5418 3.5491 3.5491 4.8927 4.8927 4.9348 4.9348 5.0797 5.0797 5.1533 5.1533 k = 0.0513 0.0888 0.3065 ( 13874 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4315 -20.4315 -20.4315 -20.4315 -20.2537 -20.2537 -20.2537 -20.2537 -20.2526 -20.2526 -20.2526 -20.2526 -5.3526 -5.3526 -5.3526 -5.3526 -1.1228 -1.1228 -1.1224 -1.1224 0.8254 0.8254 0.8305 0.8305 2.1745 2.1745 2.2330 2.2330 2.5567 2.5567 2.6140 2.6140 3.6053 3.6053 3.6107 3.6107 4.8956 4.8956 4.9332 4.9332 5.0395 5.0395 5.0984 5.0984 k = 0.0427 0.0740 0.3065 ( 13866 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2537 -20.2537 -20.2537 -20.2537 -20.2526 -20.2526 -20.2526 -20.2526 -5.3603 -5.3603 -5.3603 -5.3603 -1.1158 -1.1158 -1.1156 -1.1156 0.8752 0.8752 0.8786 0.8786 2.1925 2.1925 2.2348 2.2348 2.5174 2.5174 2.5585 2.5585 3.6629 3.6629 3.6665 3.6665 4.8969 4.8969 4.9272 4.9272 5.0081 5.0081 5.0514 5.0514 k = 0.0342 0.0592 0.3065 ( 13866 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2537 -20.2537 -20.2537 -20.2537 -20.2526 -20.2526 -20.2526 -20.2526 -5.3666 -5.3666 -5.3666 -5.3666 -1.1104 -1.1104 -1.1103 -1.1103 0.9210 0.9210 0.9230 0.9230 2.2022 2.2022 2.2282 2.2282 2.4881 2.4881 2.5132 2.5132 3.7130 3.7130 3.7151 3.7151 4.8963 4.8963 4.9164 4.9164 4.9863 4.9863 5.0135 5.0135 k = 0.0256 0.0444 0.3065 ( 13858 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2537 -20.2537 -20.2537 -20.2537 -20.2526 -20.2526 -20.2526 -20.2526 -5.3716 -5.3716 -5.3716 -5.3716 -1.1064 -1.1064 -1.1064 -1.1064 0.9606 0.9606 0.9615 0.9615 2.2037 2.2037 2.2161 2.2161 2.4685 2.4685 2.4804 2.4804 3.7542 3.7542 3.7552 3.7552 4.8934 4.8934 4.9033 4.9033 4.9725 4.9725 4.9855 4.9855 k = 0.0171 0.0296 0.3065 ( 13852 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2536 -20.2536 -20.2536 -20.2536 -20.2526 -20.2526 -20.2526 -20.2526 -5.3752 -5.3752 -5.3752 -5.3752 -1.1037 -1.1037 -1.1037 -1.1037 0.9913 0.9913 0.9916 0.9916 2.1992 2.1992 2.2031 2.2031 2.4564 2.4564 2.4602 2.4602 3.7849 3.7849 3.7852 3.7852 4.8887 4.8887 4.8918 4.8918 4.9635 4.9635 4.9676 4.9676 k = 0.0085 0.0148 0.3065 ( 13840 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2536 -20.2536 -20.2536 -20.2536 -20.2526 -20.2526 -20.2526 -20.2526 -5.3774 -5.3774 -5.3774 -5.3774 -1.1021 -1.1021 -1.1021 -1.1021 1.0108 1.0108 1.0108 1.0108 2.1931 2.1931 2.1936 2.1936 2.4497 2.4497 2.4502 2.4502 3.8038 3.8038 3.8038 3.8038 4.8841 4.8841 4.8845 4.8845 4.9580 4.9580 4.9585 4.9585 k = 0.0000 0.0000 0.3065 ( 13868 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4314 -20.4314 -20.4314 -20.4314 -20.2537 -20.2537 -20.2537 -20.2537 -20.2526 -20.2526 -20.2526 -20.2526 -5.3781 -5.3781 -5.3781 -5.3781 -1.1016 -1.1016 -1.1016 -1.1016 1.0175 1.0175 1.0175 1.0175 2.1902 2.1902 2.1902 2.1902 2.4475 2.4475 2.4475 2.4475 3.8102 3.8102 3.8102 3.8102 4.8821 4.8821 4.8821 4.8821 4.9559 4.9559 4.9559 4.9559 k = 0.5000 0.2887 0.3065 ( 13944 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4318 -20.4318 -20.2542 -20.2542 -20.2542 -20.2542 -20.2528 -20.2528 -20.2528 -20.2528 -4.9771 -4.9771 -4.9771 -4.9771 -1.8041 -1.8041 -1.8041 -1.8041 0.6967 0.6967 0.6967 0.6967 1.6045 1.6045 1.6045 1.6045 1.7608 1.7608 1.7608 1.7608 2.9014 2.9014 2.9014 2.9014 5.4593 5.4593 5.4593 5.4593 6.2392 6.2392 6.2392 6.2392 k = 0.5000 0.2887 0.2894 ( 13930 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2529 -20.2529 -20.2527 -20.2527 -4.9901 -4.9901 -4.9642 -4.9642 -1.8193 -1.8193 -1.7843 -1.7843 0.5584 0.5584 0.8375 0.8375 1.5162 1.5162 1.6064 1.6064 1.7391 1.7391 1.8745 1.8745 2.8487 2.8487 2.9577 2.9577 5.3280 5.3280 5.5905 5.5905 6.1142 6.1142 6.3608 6.3608 k = 0.5000 0.2887 0.2724 ( 13922 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4317 -20.4317 -20.2542 -20.2542 -20.2542 -20.2542 -20.2530 -20.2530 -20.2526 -20.2526 -5.0030 -5.0030 -4.9515 -4.9515 -1.8297 -1.8297 -1.7601 -1.7601 0.4227 0.4227 0.9799 0.9799 1.3882 1.3882 1.5714 1.5714 1.7761 1.7761 2.0175 2.0175 2.7997 2.7997 3.0175 3.0175 5.1979 5.1979 5.7169 5.7169 5.9918 5.9918 6.4756 6.4756 k = 0.5000 0.2887 0.2554 ( 13920 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4316 -20.4316 -20.2542 -20.2542 -20.2541 -20.2541 -20.2530 -20.2530 -20.2525 -20.2525 -5.0158 -5.0158 -4.9390 -4.9390 -1.8353 -1.8353 -1.7315 -1.7315 0.2901 0.2901 1.1191 1.1191 1.2583 1.2583 1.5339 1.5339 1.8250 1.8250 2.1684 2.1684 2.7553 2.7553 3.0806 3.0806 5.0696 5.0696 5.7881 5.7881 5.9231 5.9231 6.5791 6.5791 k = 0.5000 0.2887 0.2384 ( 13908 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4316 -20.4316 -20.2542 -20.2542 -20.2541 -20.2541 -20.2531 -20.2531 -20.2524 -20.2524 -5.0283 -5.0283 -4.9270 -4.9270 -1.8361 -1.8361 -1.6989 -1.6989 0.1606 0.1606 1.1069 1.1069 1.2800 1.2800 1.5000 1.5000 1.8782 1.8782 2.3211 2.3211 2.7171 2.7171 3.1470 3.1470 4.9435 4.9435 5.6941 5.6941 6.0180 6.0180 6.6631 6.6631 k = 0.5000 0.2887 0.2213 ( 13900 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4316 -20.4316 -20.2542 -20.2542 -20.2541 -20.2541 -20.2532 -20.2532 -20.2523 -20.2523 -5.0405 -5.0405 -4.9153 -4.9153 -1.8318 -1.8318 -1.6623 -1.6623 0.0343 0.0343 0.9782 0.9782 1.4020 1.4020 1.4885 1.4885 1.9344 1.9344 2.4663 2.4663 2.6936 2.6936 3.2168 3.2168 4.8201 4.8201 5.5662 5.5662 6.1446 6.1446 6.7058 6.7058 k = 0.5000 0.2887 0.2043 ( 13906 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4316 -20.4316 -20.2543 -20.2543 -20.2541 -20.2541 -20.2532 -20.2532 -20.2523 -20.2523 -5.0522 -5.0522 -4.9043 -4.9043 -1.8226 -1.8226 -1.6221 -1.6221 -0.0884 -0.0884 0.8495 0.8495 1.4130 1.4130 1.5948 1.5948 1.9932 1.9932 2.5581 2.5581 2.7300 2.7300 3.2898 3.2898 4.6998 4.6998 5.4342 5.4342 6.2708 6.2708 6.6526 6.6526 k = 0.5000 0.2887 0.1873 ( 13896 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4315 -20.4315 -20.2543 -20.2543 -20.2540 -20.2540 -20.2532 -20.2532 -20.2522 -20.2522 -5.0633 -5.0633 -4.8939 -4.8939 -1.8083 -1.8083 -1.5786 -1.5786 -0.2076 -0.2076 0.7239 0.7239 1.3875 1.3875 1.7405 1.7405 2.0550 2.0550 2.5611 2.5611 2.8613 2.8613 3.3661 3.3661 4.5829 4.5829 5.3014 5.3014 6.3796 6.3796 6.5238 6.5238 k = 0.5000 0.2887 0.1703 ( 13908 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4315 -20.4315 -20.2543 -20.2543 -20.2541 -20.2541 -20.2534 -20.2534 -20.2521 -20.2521 -5.0738 -5.0738 -4.8842 -4.8842 -1.7890 -1.7890 -1.5320 -1.5320 -0.3231 -0.3231 0.6023 0.6023 1.3610 1.3610 1.8874 1.8874 2.1214 2.1214 2.5405 2.5405 3.0224 3.0224 3.4456 3.4456 4.4700 4.4700 5.1689 5.1689 6.3123 6.3123 6.5245 6.5245 k = 0.5000 0.2887 0.1532 ( 13934 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4315 -20.4315 -20.2543 -20.2543 -20.2541 -20.2541 -20.2535 -20.2535 -20.2521 -20.2521 -5.0835 -5.0835 -4.8752 -4.8752 -1.7648 -1.7648 -1.4830 -1.4830 -0.4346 -0.4346 0.4853 0.4853 1.3363 1.3363 2.0261 2.0261 2.1977 2.1977 2.5177 2.5177 3.1912 3.1912 3.5284 3.5284 4.3616 4.3616 5.0374 5.0374 6.1363 6.1363 6.5453 6.5453 k = 0.5000 0.2887 0.1362 ( 13930 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4315 -20.4315 -20.2543 -20.2543 -20.2541 -20.2541 -20.2535 -20.2535 -20.2520 -20.2520 -5.0924 -5.0924 -4.8671 -4.8671 -1.7356 -1.7356 -1.4319 -1.4319 -0.5419 -0.5419 0.3734 0.3734 1.3138 1.3138 2.1412 2.1412 2.2972 2.2972 2.4974 2.4974 3.3628 3.3628 3.6148 3.6148 4.2584 4.2584 4.9080 4.9080 5.9527 5.9527 6.4295 6.4295 k = 0.5000 0.2887 0.1192 ( 13922 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4315 -20.4315 -20.2543 -20.2543 -20.2541 -20.2541 -20.2535 -20.2535 -20.2520 -20.2520 -5.1005 -5.1005 -4.8599 -4.8599 -1.7018 -1.7018 -1.3797 -1.3797 -0.6449 -0.6449 0.2675 0.2675 1.2938 1.2938 2.2237 2.2237 2.4251 2.4251 2.4827 2.4827 3.5325 3.5325 3.7067 3.7067 4.1615 4.1615 4.7822 4.7822 5.7698 5.7698 6.2618 6.2618 k = 0.5000 0.2887 0.1022 ( 13918 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2543 -20.2543 -20.2540 -20.2540 -20.2535 -20.2535 -20.2520 -20.2520 -5.1076 -5.1076 -4.8535 -4.8535 -1.6635 -1.6635 -1.3273 -1.3273 -0.7431 -0.7431 0.1685 0.1685 1.2764 1.2764 2.2835 2.2835 2.4699 2.4699 2.5735 2.5735 3.6868 3.6868 3.8140 3.8140 4.0721 4.0721 4.6633 4.6633 5.5905 5.5905 6.0765 6.0765 k = 0.5000 0.2887 0.0851 ( 13922 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2543 -20.2543 -20.2541 -20.2541 -20.2536 -20.2536 -20.2519 -20.2519 -5.1137 -5.1137 -4.8481 -4.8481 -1.6212 -1.6212 -1.2762 -1.2762 -0.8359 -0.8359 0.0778 0.0778 1.2616 1.2616 2.3257 2.3257 2.4717 2.4717 2.7224 2.7224 3.7968 3.7968 3.9564 3.9564 3.9944 3.9944 4.5579 4.5579 5.4164 5.4164 5.8832 5.8832 k = 0.5000 0.2887 0.0681 ( 13912 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2540 -20.2540 -20.2536 -20.2536 -20.2519 -20.2519 -5.1187 -5.1187 -4.8437 -4.8437 -1.5757 -1.5757 -1.2286 -1.2286 -0.9222 -0.9222 -0.0029 -0.0029 1.2495 1.2495 2.3492 2.3492 2.4868 2.4868 2.8704 2.8704 3.8536 3.8536 3.9276 3.9276 4.1327 4.1327 4.4799 4.4799 5.2491 5.2491 5.6862 5.6862 k = 0.5000 0.2887 0.0511 ( 13910 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2544 -20.2544 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.1227 -5.1227 -4.8402 -4.8402 -1.5283 -1.5283 -1.1878 -1.1878 -0.9998 -0.9998 -0.0709 -0.0709 1.2400 1.2400 2.3580 2.3580 2.5110 2.5110 3.0125 3.0125 3.8414 3.8414 3.8965 3.8965 4.3166 4.3166 4.4507 4.4507 5.0899 5.0899 5.4877 5.4877 k = 0.5000 0.2887 0.0341 ( 13910 PWs) bands (ev): -48.3826 -48.3826 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2544 -20.2544 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.1255 -5.1255 -4.8377 -4.8377 -1.4822 -1.4822 -1.1601 -1.1601 -1.0621 -1.0621 -0.1233 -0.1233 1.2333 1.2333 2.3598 2.3598 2.5350 2.5350 3.1413 3.1413 3.8035 3.8035 3.8568 3.8568 4.4814 4.4814 4.5056 4.5056 4.9404 4.9404 5.2891 5.2891 k = 0.5000 0.2887 0.0170 ( 13924 PWs) bands (ev): -48.3826 -48.3826 -48.3825 -48.3825 -20.4321 -20.4321 -20.4314 -20.4314 -20.2544 -20.2544 -20.2540 -20.2540 -20.2536 -20.2536 -20.2518 -20.2518 -5.1273 -5.1273 -4.8362 -4.8362 -1.4446 -1.4446 -1.1595 -1.1595 -1.0917 -1.0917 -0.1567 -0.1567 1.2292 1.2292 2.3595 2.3595 2.5518 2.5518 3.2411 3.2411 3.7772 3.7772 3.8020 3.8020 4.5576 4.5576 4.6960 4.6960 4.8049 4.8049 5.0912 5.0912 k = 0.5000 0.2887-0.0000 ( 13930 PWs) bands (ev): -48.3826 -48.3826 -48.3825 -48.3825 -20.4321 -20.4321 -20.4315 -20.4315 -20.2544 -20.2544 -20.2540 -20.2540 -20.2536 -20.2536 -20.2519 -20.2519 -5.1278 -5.1278 -4.8357 -4.8357 -1.4289 -1.4289 -1.1693 -1.1693 -1.0942 -1.0942 -0.1682 -0.1682 1.2279 1.2279 2.3592 2.3592 2.5577 2.5577 3.2819 3.2819 3.7687 3.7687 3.7739 3.7739 4.6356 4.6356 4.7035 4.7035 4.8893 4.8893 4.9010 4.9010 k = 0.3333 0.5774-0.0000 ( 13881 PWs) bands (ev): -48.3826 -48.3826 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2536 -20.2536 -20.2519 -20.2519 -4.9367 -4.9367 -4.9362 -4.9362 -1.3394 -1.3394 -1.2891 -1.2891 -0.6511 -0.6511 -0.6443 -0.6443 0.3482 0.3482 1.8379 1.8379 2.7641 2.7641 4.1537 4.1537 4.3619 4.3619 4.3753 4.3753 4.4173 4.4173 4.6847 4.6847 4.8134 4.8134 6.4460 6.4460 k = 0.3333 0.5774 0.0170 ( 13878 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2537 -20.2537 -20.2518 -20.2518 -4.9366 -4.9366 -4.9361 -4.9361 -1.3481 -1.3481 -1.2987 -1.2987 -0.6375 -0.6375 -0.6315 -0.6315 0.3497 0.3497 1.8276 1.8276 2.7770 2.7770 4.0657 4.0657 4.1754 4.1754 4.4787 4.4787 4.5627 4.5627 4.7127 4.7127 4.8145 4.8145 6.4369 6.4369 k = 0.3333 0.5774 0.0341 ( 13866 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2536 -20.2536 -20.2519 -20.2519 -4.9362 -4.9362 -4.9357 -4.9357 -1.3725 -1.3725 -1.3252 -1.3252 -0.5988 -0.5988 -0.5949 -0.5949 0.3540 0.3540 1.7984 1.7984 2.8143 2.8143 3.9045 3.9045 3.9837 3.9837 4.5446 4.5446 4.7558 4.7558 4.8117 4.8117 4.8191 4.8191 6.4124 6.4124 k = 0.3333 0.5774 0.0511 ( 13863 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2536 -20.2536 -20.2519 -20.2519 -4.9356 -4.9356 -4.9351 -4.9351 -1.4082 -1.4082 -1.3637 -1.3637 -0.5402 -0.5402 -0.5389 -0.5389 0.3613 0.3613 1.7542 1.7542 2.8720 2.8720 3.7285 3.7285 3.7939 3.7939 4.5736 4.5736 4.8214 4.8214 4.9527 4.9527 4.9642 4.9642 6.3784 6.3784 k = 0.3333 0.5774 0.0681 ( 13872 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2539 -20.2539 -20.2536 -20.2536 -20.2519 -20.2519 -4.9347 -4.9347 -4.9343 -4.9343 -1.4510 -1.4510 -1.4089 -1.4089 -0.4677 -0.4677 -0.4666 -0.4666 0.3715 0.3715 1.6993 1.6993 2.9454 2.9454 3.5486 3.5486 3.6064 3.6064 4.5887 4.5887 4.8291 4.8291 5.1339 5.1339 5.1438 5.1438 6.3418 6.3418 k = 0.3333 0.5774 0.0851 ( 13887 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4314 -20.4314 -20.2544 -20.2544 -20.2540 -20.2540 -20.2536 -20.2536 -20.2519 -20.2519 -4.9336 -4.9336 -4.9332 -4.9332 -1.4971 -1.4971 -1.4572 -1.4572 -0.3850 -0.3850 -0.3820 -0.3820 0.3845 0.3845 1.6375 1.6375 3.0303 3.0303 3.3681 3.3681 3.4219 3.4219 4.6002 4.6002 4.8383 4.8383 5.3043 5.3043 5.3302 5.3302 6.3094 6.3094 k = 0.3333 0.5774 0.1022 ( 13893 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4315 -20.4315 -20.2543 -20.2543 -20.2540 -20.2540 -20.2536 -20.2536 -20.2520 -20.2520 -4.9324 -4.9324 -4.9320 -4.9320 -1.5441 -1.5441 -1.5060 -1.5060 -0.2933 -0.2933 -0.2887 -0.2887 0.4005 0.4005 1.5715 1.5715 3.1172 3.1172 3.1883 3.1883 3.2473 3.2473 4.6108 4.6108 4.8493 4.8493 5.4643 5.4643 5.5054 5.5054 6.2900 6.2900 k = 0.3333 0.5774 0.1192 ( 13905 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4315 -20.4315 -20.2544 -20.2544 -20.2540 -20.2540 -20.2535 -20.2535 -20.2520 -20.2520 -4.9310 -4.9310 -4.9306 -4.9306 -1.5903 -1.5903 -1.5537 -1.5537 -0.1941 -0.1941 -0.1886 -0.1886 0.4195 0.4195 1.5035 1.5035 3.0100 3.0100 3.0446 3.0446 3.2421 3.2421 4.6216 4.6216 4.8620 4.8620 5.6006 5.6006 5.6575 5.6575 6.2351 6.2351 k = 0.3333 0.5774 0.1362 ( 13899 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4315 -20.4315 -20.2543 -20.2543 -20.2540 -20.2540 -20.2535 -20.2535 -20.2521 -20.2521 -4.9295 -4.9295 -4.9292 -4.9292 -1.6346 -1.6346 -1.5991 -1.5991 -0.0887 -0.0887 -0.0828 -0.0828 0.4414 0.4414 1.4347 1.4347 2.8335 2.8335 2.8706 2.8706 3.3471 3.3471 4.6329 4.6329 4.8762 4.8762 5.6968 5.6968 5.7658 5.7658 6.1291 6.1291 k = 0.3333 0.5774 0.1532 ( 13893 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4320 -20.4320 -20.4315 -20.4315 -20.2543 -20.2543 -20.2540 -20.2540 -20.2534 -20.2534 -20.2521 -20.2521 -4.9280 -4.9280 -4.9277 -4.9277 -1.6761 -1.6761 -1.6415 -1.6415 0.0222 0.0222 0.0279 0.0279 0.4665 0.4665 1.3662 1.3662 2.6592 2.6592 2.6956 2.6956 3.4610 3.4610 4.6446 4.6446 4.8917 4.8917 5.7451 5.7451 5.8146 5.8146 5.9986 5.9986 k = 0.3333 0.5774 0.1703 ( 13887 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4315 -20.4315 -20.2543 -20.2543 -20.2540 -20.2540 -20.2534 -20.2534 -20.2522 -20.2522 -4.9265 -4.9265 -4.9262 -4.9262 -1.7142 -1.7142 -1.6804 -1.6804 0.1380 0.1380 0.1426 0.1426 0.4949 0.4949 1.2986 1.2986 2.4871 2.4871 2.5226 2.5226 3.5800 3.5800 4.6566 4.6566 4.9081 4.9081 5.7561 5.7561 5.8082 5.8082 5.8666 5.8666 k = 0.3333 0.5774 0.1873 ( 13893 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4315 -20.4315 -20.2543 -20.2543 -20.2541 -20.2541 -20.2533 -20.2533 -20.2522 -20.2522 -4.9250 -4.9250 -4.9247 -4.9247 -1.7486 -1.7486 -1.7154 -1.7154 0.2583 0.2583 0.2603 0.2603 0.5273 0.5273 1.2325 1.2325 2.3176 2.3176 2.3522 2.3522 3.7032 3.7032 4.6685 4.6685 4.9252 4.9252 5.6995 5.6995 5.7463 5.7463 5.8081 5.8081 k = 0.3333 0.5774 0.2043 ( 13890 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4316 -20.4316 -20.2543 -20.2543 -20.2541 -20.2541 -20.2532 -20.2532 -20.2523 -20.2523 -4.9236 -4.9236 -4.9233 -4.9233 -1.7789 -1.7789 -1.7462 -1.7462 0.3785 0.3785 0.3828 0.3828 0.5655 0.5655 1.1685 1.1685 2.1506 2.1506 2.1846 2.1846 3.8301 3.8301 4.6802 4.6802 4.9424 4.9424 5.5529 5.5529 5.7271 5.7271 5.7755 5.7755 k = 0.3333 0.5774 0.2213 ( 13884 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4316 -20.4316 -20.2542 -20.2542 -20.2541 -20.2541 -20.2532 -20.2532 -20.2524 -20.2524 -4.9223 -4.9223 -4.9221 -4.9221 -1.8049 -1.8049 -1.7726 -1.7726 0.4901 0.4901 0.5112 0.5112 0.6162 0.6162 1.1070 1.1070 1.9864 1.9864 2.0200 2.0200 3.9603 3.9603 4.6911 4.6911 4.9591 4.9591 5.4032 5.4032 5.7050 5.7050 5.7429 5.7429 k = 0.3333 0.5774 0.2384 ( 13878 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4319 -20.4319 -20.4316 -20.4316 -20.2542 -20.2542 -20.2541 -20.2541 -20.2531 -20.2531 -20.2524 -20.2524 -4.9212 -4.9212 -4.9210 -4.9210 -1.8264 -1.8264 -1.7943 -1.7943 0.5756 0.5756 0.6435 0.6435 0.6980 0.6980 1.0489 1.0489 1.8250 1.8250 1.8585 1.8585 4.0933 4.0933 4.7008 4.7008 4.9747 4.9747 5.2532 5.2532 5.6837 5.6837 5.7126 5.7126 k = 0.3333 0.5774 0.2554 ( 13878 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4316 -20.4316 -20.2542 -20.2542 -20.2541 -20.2541 -20.2530 -20.2530 -20.2525 -20.2525 -4.9203 -4.9203 -4.9201 -4.9201 -1.8433 -1.8433 -1.8114 -1.8114 0.6314 0.6314 0.7793 0.7793 0.8120 0.8120 0.9965 0.9965 1.6665 1.6665 1.7005 1.7005 4.2289 4.2289 4.7090 4.7090 4.9881 4.9881 5.1041 5.1041 5.6654 5.6654 5.6867 5.6867 k = 0.3333 0.5774 0.2724 ( 13887 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4317 -20.4317 -20.2542 -20.2542 -20.2541 -20.2541 -20.2529 -20.2529 -20.2526 -20.2526 -4.9197 -4.9197 -4.9195 -4.9195 -1.8554 -1.8554 -1.8237 -1.8237 0.6746 0.6746 0.9131 0.9131 0.9186 0.9186 0.9770 0.9770 1.5112 1.5112 1.5466 1.5466 4.3661 4.3661 4.7152 4.7152 4.9568 4.9568 4.9988 4.9988 5.6515 5.6515 5.6668 5.6668 k = 0.3333 0.5774 0.2894 ( 13872 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4318 -20.4318 -20.4317 -20.4317 -20.2542 -20.2542 -20.2541 -20.2541 -20.2529 -20.2529 -20.2527 -20.2527 -4.9193 -4.9193 -4.9191 -4.9191 -1.8627 -1.8627 -1.8310 -1.8310 0.7082 0.7082 0.8968 0.8968 1.0607 1.0607 1.0896 1.0896 1.3594 1.3594 1.3992 1.3992 4.5023 4.5023 4.7191 4.7191 4.8147 4.8147 5.0054 5.0054 5.6427 5.6427 5.6544 5.6544 k = 0.3333 0.5774 0.3065 ( 13854 PWs) bands (ev): -48.3825 -48.3825 -48.3825 -48.3825 -20.4317 -20.4317 -20.4317 -20.4317 -20.2541 -20.2541 -20.2541 -20.2541 -20.2527 -20.2527 -20.2527 -20.2527 -4.9191 -4.9191 -4.9190 -4.9190 -1.8651 -1.8651 -1.8335 -1.8335 0.7226 0.7226 0.8821 0.8821 1.1872 1.1872 1.1879 1.1879 1.2297 1.2297 1.2953 1.2953 4.5990 4.5990 4.7160 4.7160 4.7204 4.7204 5.0077 5.0077 5.6398 5.6398 5.6501 5.6501 Writing output data file NaAl2Sb.save init_run : 0.52s CPU 0.73s WALL ( 1 calls) electrons : 230.27s CPU 232.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 230.27s CPU 232.67s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.13s CPU 0.21s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.23s WALL ( 249 calls) cegterg : 201.60s CPU 203.13s WALL ( 279 calls) Called by sum_band: Called by *egterg: h_psi : 146.61s CPU 147.83s WALL ( 4699 calls) s_psi : 10.80s CPU 10.88s WALL ( 4699 calls) g_psi : 0.59s CPU 0.54s WALL ( 4171 calls) cdiaghg : 32.97s CPU 33.34s WALL ( 4420 calls) cegterg:over : 10.79s CPU 10.77s WALL ( 4171 calls) cegterg:upda : 11.40s CPU 11.46s WALL ( 4171 calls) cegterg:last : 5.63s CPU 5.67s WALL ( 802 calls) cdiaghg:chol : 1.85s CPU 1.94s WALL ( 4420 calls) cdiaghg:inve : 1.35s CPU 1.28s WALL ( 4420 calls) cdiaghg:para : 2.08s CPU 2.04s WALL ( 8840 calls) Called by h_psi: h_psi:vloc : 123.85s CPU 124.99s WALL ( 4699 calls) h_psi:vnl : 22.25s CPU 22.34s WALL ( 4699 calls) add_vuspsi : 11.88s CPU 11.71s WALL ( 4699 calls) General routines calbec : 10.35s CPU 10.61s WALL ( 4699 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 116.90s CPU 118.17s WALL ( 540468 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.28s CPU 0.48s WALL ( 498 calls) Parallel routines fft_scatter : 33.15s CPU 33.74s WALL ( 540491 calls) PWSCF : 4m16.48s CPU 4m31.64s WALL This run was terminated on: 19:20:22 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=