Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:24:19 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: ./ZrAs.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 19 5 1440 1440 221 Max 21 21 6 1450 1450 238 Sum 721 721 211 52021 52021 8297 bravais-lattice index = 14 lattice parameter (alat) = 7.1885 a.u. unit-cell volume = 1088.1417 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.188518 celldm(2)= 1.000000 celldm(3)= 3.382492 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 3.382492 ) 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 0.295640 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) As 5.00 74.92160 As( 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 ) ( -1.6912461 ) 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 ) ( 1.6912461 ) 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 ) ( -1.6912461 ) 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 ) ( -1.6912461 ) 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 ) ( 1.6912461 ) 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 ) ( 1.6912461 ) 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 ) ( 1.6912461 ) 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 ) ( -1.6912461 ) 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 ) ( 1.6912461 ) 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 ) ( 1.6912461 ) 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 ) ( -1.6912461 ) 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 ) ( -1.6912461 ) 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= 312 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 2) = ( 0.0104167 0.0060141 -0.0000000), wk = 0.0032051 k( 3) = ( 0.0208333 0.0120281 -0.0000000), wk = 0.0032051 k( 4) = ( 0.0312500 0.0180422 -0.0000000), wk = 0.0032051 k( 5) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0032051 k( 6) = ( 0.0520833 0.0300703 -0.0000000), wk = 0.0032051 k( 7) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0032051 k( 8) = ( 0.0729167 0.0420985 -0.0000000), wk = 0.0032051 k( 9) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0032051 k( 10) = ( 0.0937500 0.0541266 -0.0000000), wk = 0.0032051 k( 11) = ( 0.1041667 0.0601407 -0.0000000), wk = 0.0032051 k( 12) = ( 0.1145833 0.0661547 -0.0000000), wk = 0.0032051 k( 13) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0032051 k( 14) = ( 0.1354167 0.0781829 -0.0000000), wk = 0.0032051 k( 15) = ( 0.1458333 0.0841969 -0.0000000), wk = 0.0032051 k( 16) = ( 0.1562500 0.0902110 -0.0000000), wk = 0.0032051 k( 17) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0032051 k( 18) = ( 0.1770833 0.1022391 -0.0000000), wk = 0.0032051 k( 19) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0032051 k( 20) = ( 0.1979167 0.1142672 -0.0000000), wk = 0.0032051 k( 21) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0032051 k( 22) = ( 0.2187500 0.1262954 -0.0000000), wk = 0.0032051 k( 23) = ( 0.2291667 0.1323094 -0.0000000), wk = 0.0032051 k( 24) = ( 0.2395833 0.1383235 -0.0000000), wk = 0.0032051 k( 25) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0032051 k( 26) = ( 0.2604167 0.1503516 -0.0000000), wk = 0.0032051 k( 27) = ( 0.2708333 0.1563657 -0.0000000), wk = 0.0032051 k( 28) = ( 0.2812500 0.1623798 -0.0000000), wk = 0.0032051 k( 29) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0032051 k( 30) = ( 0.3020833 0.1744079 -0.0000000), wk = 0.0032051 k( 31) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0032051 k( 32) = ( 0.3229167 0.1864360 -0.0000000), wk = 0.0032051 k( 33) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0032051 k( 34) = ( 0.3437500 0.1984642 -0.0000000), wk = 0.0032051 k( 35) = ( 0.3541667 0.2044782 -0.0000000), wk = 0.0032051 k( 36) = ( 0.3645833 0.2104923 -0.0000000), wk = 0.0032051 k( 37) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0032051 k( 38) = ( 0.3854167 0.2225204 -0.0000000), wk = 0.0032051 k( 39) = ( 0.3958333 0.2285345 -0.0000000), wk = 0.0032051 k( 40) = ( 0.4062500 0.2345485 -0.0000000), wk = 0.0032051 k( 41) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0032051 k( 42) = ( 0.4270833 0.2465767 -0.0000000), wk = 0.0032051 k( 43) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0032051 k( 44) = ( 0.4479167 0.2586048 -0.0000000), wk = 0.0032051 k( 45) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0032051 k( 46) = ( 0.4687500 0.2706329 -0.0000000), wk = 0.0032051 k( 47) = ( 0.4791667 0.2766470 -0.0000000), wk = 0.0032051 k( 48) = ( 0.4895833 0.2826611 -0.0000000), wk = 0.0032051 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032051 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032051 k( 51) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0032051 k( 52) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0032051 k( 53) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0032051 k( 54) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0032051 k( 55) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0032051 k( 56) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0032051 k( 57) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0032051 k( 58) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0032051 k( 59) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0032051 k( 60) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0032051 k( 61) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0032051 k( 62) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0032051 k( 63) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0032051 k( 64) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0032051 k( 65) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0032051 k( 66) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0032051 k( 67) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0032051 k( 68) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0032051 k( 69) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0032051 k( 70) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0032051 k( 71) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0032051 k( 72) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0032051 k( 73) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0032051 k( 74) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0032051 k( 75) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0032051 k( 76) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0032051 k( 77) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0032051 k( 78) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032051 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032051 k( 80) = ( 0.3273810 0.5670404 -0.0000000), wk = 0.0032051 k( 81) = ( 0.3214286 0.5567306 -0.0000000), wk = 0.0032051 k( 82) = ( 0.3154762 0.5464208 -0.0000000), wk = 0.0032051 k( 83) = ( 0.3095238 0.5361110 -0.0000000), wk = 0.0032051 k( 84) = ( 0.3035714 0.5258011 -0.0000000), wk = 0.0032051 k( 85) = ( 0.2976190 0.5154913 -0.0000000), wk = 0.0032051 k( 86) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0032051 k( 87) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0032051 k( 88) = ( 0.2797619 0.4845618 -0.0000000), wk = 0.0032051 k( 89) = ( 0.2738095 0.4742520 -0.0000000), wk = 0.0032051 k( 90) = ( 0.2678571 0.4639422 -0.0000000), wk = 0.0032051 k( 91) = ( 0.2619048 0.4536324 -0.0000000), wk = 0.0032051 k( 92) = ( 0.2559524 0.4433225 -0.0000000), wk = 0.0032051 k( 93) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0032051 k( 94) = ( 0.2440476 0.4227029 -0.0000000), wk = 0.0032051 k( 95) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0032051 k( 96) = ( 0.2321429 0.4020832 -0.0000000), wk = 0.0032051 k( 97) = ( 0.2261905 0.3917734 -0.0000000), wk = 0.0032051 k( 98) = ( 0.2202381 0.3814636 -0.0000000), wk = 0.0032051 k( 99) = ( 0.2142857 0.3711537 -0.0000000), wk = 0.0032051 k( 100) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0032051 k( 101) = ( 0.2023810 0.3505341 -0.0000000), wk = 0.0032051 k( 102) = ( 0.1964286 0.3402243 -0.0000000), wk = 0.0032051 k( 103) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0032051 k( 104) = ( 0.1845238 0.3196046 -0.0000000), wk = 0.0032051 k( 105) = ( 0.1785714 0.3092948 -0.0000000), wk = 0.0032051 k( 106) = ( 0.1726190 0.2989850 -0.0000000), wk = 0.0032051 k( 107) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0032051 k( 108) = ( 0.1607143 0.2783653 -0.0000000), wk = 0.0032051 k( 109) = ( 0.1547619 0.2680555 -0.0000000), wk = 0.0032051 k( 110) = ( 0.1488095 0.2577456 -0.0000000), wk = 0.0032051 k( 111) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0032051 k( 112) = ( 0.1369048 0.2371260 -0.0000000), wk = 0.0032051 k( 113) = ( 0.1309524 0.2268162 -0.0000000), wk = 0.0032051 k( 114) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0032051 k( 115) = ( 0.1190476 0.2061965 -0.0000000), wk = 0.0032051 k( 116) = ( 0.1130952 0.1958867 -0.0000000), wk = 0.0032051 k( 117) = ( 0.1071429 0.1855769 -0.0000000), wk = 0.0032051 k( 118) = ( 0.1011905 0.1752671 -0.0000000), wk = 0.0032051 k( 119) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0032051 k( 120) = ( 0.0892857 0.1546474 -0.0000000), wk = 0.0032051 k( 121) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0032051 k( 122) = ( 0.0773810 0.1340277 -0.0000000), wk = 0.0032051 k( 123) = ( 0.0714286 0.1237179 -0.0000000), wk = 0.0032051 k( 124) = ( 0.0654762 0.1134081 -0.0000000), wk = 0.0032051 k( 125) = ( 0.0595238 0.1030983 -0.0000000), wk = 0.0032051 k( 126) = ( 0.0535714 0.0927884 -0.0000000), wk = 0.0032051 k( 127) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0032051 k( 128) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0032051 k( 129) = ( 0.0357143 0.0618590 -0.0000000), wk = 0.0032051 k( 130) = ( 0.0297619 0.0515491 -0.0000000), wk = 0.0032051 k( 131) = ( 0.0238095 0.0412393 -0.0000000), wk = 0.0032051 k( 132) = ( 0.0178571 0.0309295 -0.0000000), wk = 0.0032051 k( 133) = ( 0.0119048 0.0206196 -0.0000000), wk = 0.0032051 k( 134) = ( 0.0059524 0.0103098 -0.0000000), wk = 0.0032051 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 137) = ( 0.0000000 0.0000000 0.0113708), wk = 0.0032051 k( 138) = ( 0.0000000 0.0000000 0.0227415), wk = 0.0032051 k( 139) = ( 0.0000000 0.0000000 0.0341123), wk = 0.0032051 k( 140) = ( 0.0000000 0.0000000 0.0454831), wk = 0.0032051 k( 141) = ( 0.0000000 0.0000000 0.0568538), wk = 0.0032051 k( 142) = ( 0.0000000 0.0000000 0.0682246), wk = 0.0032051 k( 143) = ( 0.0000000 0.0000000 0.0795954), wk = 0.0032051 k( 144) = ( 0.0000000 0.0000000 0.0909662), wk = 0.0032051 k( 145) = ( 0.0000000 0.0000000 0.1023369), wk = 0.0032051 k( 146) = ( 0.0000000 0.0000000 0.1137077), wk = 0.0032051 k( 147) = ( 0.0000000 0.0000000 0.1250785), wk = 0.0032051 k( 148) = ( 0.0000000 0.0000000 0.1364492), wk = 0.0032051 k( 149) = ( 0.0000000 0.0000000 0.1478200), wk = 0.0032051 k( 150) = ( 0.0000000 0.0000000 0.1478200), wk = 0.0032051 k( 151) = ( 0.0104167 0.0060141 0.1478200), wk = 0.0032051 k( 152) = ( 0.0208333 0.0120281 0.1478200), wk = 0.0032051 k( 153) = ( 0.0312500 0.0180422 0.1478200), wk = 0.0032051 k( 154) = ( 0.0416667 0.0240563 0.1478200), wk = 0.0032051 k( 155) = ( 0.0520833 0.0300703 0.1478200), wk = 0.0032051 k( 156) = ( 0.0625000 0.0360844 0.1478200), wk = 0.0032051 k( 157) = ( 0.0729167 0.0420985 0.1478200), wk = 0.0032051 k( 158) = ( 0.0833333 0.0481125 0.1478200), wk = 0.0032051 k( 159) = ( 0.0937500 0.0541266 0.1478200), wk = 0.0032051 k( 160) = ( 0.1041667 0.0601407 0.1478200), wk = 0.0032051 k( 161) = ( 0.1145833 0.0661547 0.1478200), wk = 0.0032051 k( 162) = ( 0.1250000 0.0721688 0.1478200), wk = 0.0032051 k( 163) = ( 0.1354167 0.0781829 0.1478200), wk = 0.0032051 k( 164) = ( 0.1458333 0.0841969 0.1478200), wk = 0.0032051 k( 165) = ( 0.1562500 0.0902110 0.1478200), wk = 0.0032051 k( 166) = ( 0.1666667 0.0962250 0.1478200), wk = 0.0032051 k( 167) = ( 0.1770833 0.1022391 0.1478200), wk = 0.0032051 k( 168) = ( 0.1875000 0.1082532 0.1478200), wk = 0.0032051 k( 169) = ( 0.1979167 0.1142672 0.1478200), wk = 0.0032051 k( 170) = ( 0.2083333 0.1202813 0.1478200), wk = 0.0032051 k( 171) = ( 0.2187500 0.1262954 0.1478200), wk = 0.0032051 k( 172) = ( 0.2291667 0.1323094 0.1478200), wk = 0.0032051 k( 173) = ( 0.2395833 0.1383235 0.1478200), wk = 0.0032051 k( 174) = ( 0.2500000 0.1443376 0.1478200), wk = 0.0032051 k( 175) = ( 0.2604167 0.1503516 0.1478200), wk = 0.0032051 k( 176) = ( 0.2708333 0.1563657 0.1478200), wk = 0.0032051 k( 177) = ( 0.2812500 0.1623798 0.1478200), wk = 0.0032051 k( 178) = ( 0.2916667 0.1683938 0.1478200), wk = 0.0032051 k( 179) = ( 0.3020833 0.1744079 0.1478200), wk = 0.0032051 k( 180) = ( 0.3125000 0.1804220 0.1478200), wk = 0.0032051 k( 181) = ( 0.3229167 0.1864360 0.1478200), wk = 0.0032051 k( 182) = ( 0.3333333 0.1924501 0.1478200), wk = 0.0032051 k( 183) = ( 0.3437500 0.1984642 0.1478200), wk = 0.0032051 k( 184) = ( 0.3541667 0.2044782 0.1478200), wk = 0.0032051 k( 185) = ( 0.3645833 0.2104923 0.1478200), wk = 0.0032051 k( 186) = ( 0.3750000 0.2165064 0.1478200), wk = 0.0032051 k( 187) = ( 0.3854167 0.2225204 0.1478200), wk = 0.0032051 k( 188) = ( 0.3958333 0.2285345 0.1478200), wk = 0.0032051 k( 189) = ( 0.4062500 0.2345485 0.1478200), wk = 0.0032051 k( 190) = ( 0.4166667 0.2405626 0.1478200), wk = 0.0032051 k( 191) = ( 0.4270833 0.2465767 0.1478200), wk = 0.0032051 k( 192) = ( 0.4375000 0.2525907 0.1478200), wk = 0.0032051 k( 193) = ( 0.4479167 0.2586048 0.1478200), wk = 0.0032051 k( 194) = ( 0.4583333 0.2646189 0.1478200), wk = 0.0032051 k( 195) = ( 0.4687500 0.2706329 0.1478200), wk = 0.0032051 k( 196) = ( 0.4791667 0.2766470 0.1478200), wk = 0.0032051 k( 197) = ( 0.4895833 0.2826611 0.1478200), wk = 0.0032051 k( 198) = ( 0.5000000 0.2886751 0.1478200), wk = 0.0032051 k( 199) = ( 0.5000000 0.2886751 0.1478200), wk = 0.0032051 k( 200) = ( 0.4940476 0.2989850 0.1478200), wk = 0.0032051 k( 201) = ( 0.4880952 0.3092948 0.1478200), wk = 0.0032051 k( 202) = ( 0.4821429 0.3196046 0.1478200), wk = 0.0032051 k( 203) = ( 0.4761905 0.3299144 0.1478200), wk = 0.0032051 k( 204) = ( 0.4702381 0.3402243 0.1478200), wk = 0.0032051 k( 205) = ( 0.4642857 0.3505341 0.1478200), wk = 0.0032051 k( 206) = ( 0.4583333 0.3608439 0.1478200), wk = 0.0032051 k( 207) = ( 0.4523810 0.3711537 0.1478200), wk = 0.0032051 k( 208) = ( 0.4464286 0.3814636 0.1478200), wk = 0.0032051 k( 209) = ( 0.4404762 0.3917734 0.1478200), wk = 0.0032051 k( 210) = ( 0.4345238 0.4020832 0.1478200), wk = 0.0032051 k( 211) = ( 0.4285714 0.4123930 0.1478200), wk = 0.0032051 k( 212) = ( 0.4226190 0.4227029 0.1478200), wk = 0.0032051 k( 213) = ( 0.4166667 0.4330127 0.1478200), wk = 0.0032051 k( 214) = ( 0.4107143 0.4433225 0.1478200), wk = 0.0032051 k( 215) = ( 0.4047619 0.4536324 0.1478200), wk = 0.0032051 k( 216) = ( 0.3988095 0.4639422 0.1478200), wk = 0.0032051 k( 217) = ( 0.3928571 0.4742520 0.1478200), wk = 0.0032051 k( 218) = ( 0.3869048 0.4845618 0.1478200), wk = 0.0032051 k( 219) = ( 0.3809524 0.4948717 0.1478200), wk = 0.0032051 k( 220) = ( 0.3750000 0.5051815 0.1478200), wk = 0.0032051 k( 221) = ( 0.3690476 0.5154913 0.1478200), wk = 0.0032051 k( 222) = ( 0.3630952 0.5258011 0.1478200), wk = 0.0032051 k( 223) = ( 0.3571429 0.5361110 0.1478200), wk = 0.0032051 k( 224) = ( 0.3511905 0.5464208 0.1478200), wk = 0.0032051 k( 225) = ( 0.3452381 0.5567306 0.1478200), wk = 0.0032051 k( 226) = ( 0.3392857 0.5670404 0.1478200), wk = 0.0032051 k( 227) = ( 0.3333333 0.5773503 0.1478200), wk = 0.0032051 k( 228) = ( 0.3333333 0.5773503 0.1478200), wk = 0.0032051 k( 229) = ( 0.3273810 0.5670404 0.1478200), wk = 0.0032051 k( 230) = ( 0.3214286 0.5567306 0.1478200), wk = 0.0032051 k( 231) = ( 0.3154762 0.5464208 0.1478200), wk = 0.0032051 k( 232) = ( 0.3095238 0.5361110 0.1478200), wk = 0.0032051 k( 233) = ( 0.3035714 0.5258011 0.1478200), wk = 0.0032051 k( 234) = ( 0.2976190 0.5154913 0.1478200), wk = 0.0032051 k( 235) = ( 0.2916667 0.5051815 0.1478200), wk = 0.0032051 k( 236) = ( 0.2857143 0.4948717 0.1478200), wk = 0.0032051 k( 237) = ( 0.2797619 0.4845618 0.1478200), wk = 0.0032051 k( 238) = ( 0.2738095 0.4742520 0.1478200), wk = 0.0032051 k( 239) = ( 0.2678571 0.4639422 0.1478200), wk = 0.0032051 k( 240) = ( 0.2619048 0.4536324 0.1478200), wk = 0.0032051 k( 241) = ( 0.2559524 0.4433225 0.1478200), wk = 0.0032051 k( 242) = ( 0.2500000 0.4330127 0.1478200), wk = 0.0032051 k( 243) = ( 0.2440476 0.4227029 0.1478200), wk = 0.0032051 k( 244) = ( 0.2380952 0.4123931 0.1478200), wk = 0.0032051 k( 245) = ( 0.2321429 0.4020832 0.1478200), wk = 0.0032051 k( 246) = ( 0.2261905 0.3917734 0.1478200), wk = 0.0032051 k( 247) = ( 0.2202381 0.3814636 0.1478200), wk = 0.0032051 k( 248) = ( 0.2142857 0.3711537 0.1478200), wk = 0.0032051 k( 249) = ( 0.2083333 0.3608439 0.1478200), wk = 0.0032051 k( 250) = ( 0.2023810 0.3505341 0.1478200), wk = 0.0032051 k( 251) = ( 0.1964286 0.3402243 0.1478200), wk = 0.0032051 k( 252) = ( 0.1904762 0.3299144 0.1478200), wk = 0.0032051 k( 253) = ( 0.1845238 0.3196046 0.1478200), wk = 0.0032051 k( 254) = ( 0.1785714 0.3092948 0.1478200), wk = 0.0032051 k( 255) = ( 0.1726190 0.2989850 0.1478200), wk = 0.0032051 k( 256) = ( 0.1666667 0.2886751 0.1478200), wk = 0.0032051 k( 257) = ( 0.1607143 0.2783653 0.1478200), wk = 0.0032051 k( 258) = ( 0.1547619 0.2680555 0.1478200), wk = 0.0032051 k( 259) = ( 0.1488095 0.2577456 0.1478200), wk = 0.0032051 k( 260) = ( 0.1428571 0.2474358 0.1478200), wk = 0.0032051 k( 261) = ( 0.1369048 0.2371260 0.1478200), wk = 0.0032051 k( 262) = ( 0.1309524 0.2268162 0.1478200), wk = 0.0032051 k( 263) = ( 0.1250000 0.2165064 0.1478200), wk = 0.0032051 k( 264) = ( 0.1190476 0.2061965 0.1478200), wk = 0.0032051 k( 265) = ( 0.1130952 0.1958867 0.1478200), wk = 0.0032051 k( 266) = ( 0.1071429 0.1855769 0.1478200), wk = 0.0032051 k( 267) = ( 0.1011905 0.1752671 0.1478200), wk = 0.0032051 k( 268) = ( 0.0952381 0.1649572 0.1478200), wk = 0.0032051 k( 269) = ( 0.0892857 0.1546474 0.1478200), wk = 0.0032051 k( 270) = ( 0.0833333 0.1443376 0.1478200), wk = 0.0032051 k( 271) = ( 0.0773810 0.1340277 0.1478200), wk = 0.0032051 k( 272) = ( 0.0714286 0.1237179 0.1478200), wk = 0.0032051 k( 273) = ( 0.0654762 0.1134081 0.1478200), wk = 0.0032051 k( 274) = ( 0.0595238 0.1030983 0.1478200), wk = 0.0032051 k( 275) = ( 0.0535714 0.0927884 0.1478200), wk = 0.0032051 k( 276) = ( 0.0476191 0.0824786 0.1478200), wk = 0.0032051 k( 277) = ( 0.0416667 0.0721688 0.1478200), wk = 0.0032051 k( 278) = ( 0.0357143 0.0618590 0.1478200), wk = 0.0032051 k( 279) = ( 0.0297619 0.0515491 0.1478200), wk = 0.0032051 k( 280) = ( 0.0238095 0.0412393 0.1478200), wk = 0.0032051 k( 281) = ( 0.0178571 0.0309295 0.1478200), wk = 0.0032051 k( 282) = ( 0.0119048 0.0206196 0.1478200), wk = 0.0032051 k( 283) = ( 0.0059524 0.0103098 0.1478200), wk = 0.0032051 k( 284) = ( 0.0000000 0.0000000 0.1478200), wk = 0.0032051 k( 285) = ( 0.5000000 0.2886751 0.1478200), wk = 0.0032051 k( 286) = ( 0.5000000 0.2886751 0.1364492), wk = 0.0032051 k( 287) = ( 0.5000000 0.2886751 0.1250785), wk = 0.0032051 k( 288) = ( 0.5000000 0.2886751 0.1137077), wk = 0.0032051 k( 289) = ( 0.5000000 0.2886751 0.1023369), wk = 0.0032051 k( 290) = ( 0.5000000 0.2886751 0.0909662), wk = 0.0032051 k( 291) = ( 0.5000000 0.2886751 0.0795954), wk = 0.0032051 k( 292) = ( 0.5000000 0.2886751 0.0682246), wk = 0.0032051 k( 293) = ( 0.5000000 0.2886751 0.0568538), wk = 0.0032051 k( 294) = ( 0.5000000 0.2886751 0.0454831), wk = 0.0032051 k( 295) = ( 0.5000000 0.2886751 0.0341123), wk = 0.0032051 k( 296) = ( 0.5000000 0.2886751 0.0227415), wk = 0.0032051 k( 297) = ( 0.5000000 0.2886751 0.0113708), wk = 0.0032051 k( 298) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032051 k( 299) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032051 k( 300) = ( 0.3333333 0.5773503 0.0113708), wk = 0.0032051 k( 301) = ( 0.3333333 0.5773503 0.0227415), wk = 0.0032051 k( 302) = ( 0.3333333 0.5773503 0.0341123), wk = 0.0032051 k( 303) = ( 0.3333333 0.5773503 0.0454831), wk = 0.0032051 k( 304) = ( 0.3333333 0.5773503 0.0568538), wk = 0.0032051 k( 305) = ( 0.3333333 0.5773503 0.0682246), wk = 0.0032051 k( 306) = ( 0.3333333 0.5773503 0.0795954), wk = 0.0032051 k( 307) = ( 0.3333333 0.5773503 0.0909662), wk = 0.0032051 k( 308) = ( 0.3333333 0.5773503 0.1023369), wk = 0.0032051 k( 309) = ( 0.3333333 0.5773503 0.1137077), wk = 0.0032051 k( 310) = ( 0.3333333 0.5773503 0.1250785), wk = 0.0032051 k( 311) = ( 0.3333333 0.5773503 0.1364492), wk = 0.0032051 k( 312) = ( 0.3333333 0.5773503 0.1478200), wk = 0.0032051 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 2) = ( 0.0104167 -0.0000000 -0.0000000), wk = 0.0032051 k( 3) = ( 0.0208333 0.0000000 -0.0000000), wk = 0.0032051 k( 4) = ( 0.0312500 0.0000000 -0.0000000), wk = 0.0032051 k( 5) = ( 0.0416667 0.0000000 -0.0000000), wk = 0.0032051 k( 6) = ( 0.0520833 -0.0000000 -0.0000000), wk = 0.0032051 k( 7) = ( 0.0625000 0.0000000 -0.0000000), wk = 0.0032051 k( 8) = ( 0.0729167 -0.0000000 -0.0000000), wk = 0.0032051 k( 9) = ( 0.0833333 0.0000000 -0.0000000), wk = 0.0032051 k( 10) = ( 0.0937500 0.0000000 -0.0000000), wk = 0.0032051 k( 11) = ( 0.1041667 -0.0000000 -0.0000000), wk = 0.0032051 k( 12) = ( 0.1145833 0.0000000 -0.0000000), wk = 0.0032051 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0032051 k( 14) = ( 0.1354167 -0.0000000 -0.0000000), wk = 0.0032051 k( 15) = ( 0.1458333 -0.0000000 -0.0000000), wk = 0.0032051 k( 16) = ( 0.1562500 -0.0000000 -0.0000000), wk = 0.0032051 k( 17) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0032051 k( 18) = ( 0.1770833 -0.0000000 -0.0000000), wk = 0.0032051 k( 19) = ( 0.1875000 0.0000000 -0.0000000), wk = 0.0032051 k( 20) = ( 0.1979167 -0.0000000 -0.0000000), wk = 0.0032051 k( 21) = ( 0.2083333 -0.0000000 -0.0000000), wk = 0.0032051 k( 22) = ( 0.2187500 -0.0000000 -0.0000000), wk = 0.0032051 k( 23) = ( 0.2291667 -0.0000000 -0.0000000), wk = 0.0032051 k( 24) = ( 0.2395833 0.0000000 -0.0000000), wk = 0.0032051 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0032051 k( 26) = ( 0.2604167 -0.0000000 -0.0000000), wk = 0.0032051 k( 27) = ( 0.2708333 -0.0000000 -0.0000000), wk = 0.0032051 k( 28) = ( 0.2812500 -0.0000000 -0.0000000), wk = 0.0032051 k( 29) = ( 0.2916667 -0.0000000 -0.0000000), wk = 0.0032051 k( 30) = ( 0.3020833 -0.0000000 -0.0000000), wk = 0.0032051 k( 31) = ( 0.3125000 -0.0000000 -0.0000000), wk = 0.0032051 k( 32) = ( 0.3229167 -0.0000000 -0.0000000), wk = 0.0032051 k( 33) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0032051 k( 34) = ( 0.3437500 -0.0000000 -0.0000000), wk = 0.0032051 k( 35) = ( 0.3541667 0.0000000 -0.0000000), wk = 0.0032051 k( 36) = ( 0.3645833 -0.0000000 -0.0000000), wk = 0.0032051 k( 37) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0032051 k( 38) = ( 0.3854167 -0.0000000 -0.0000000), wk = 0.0032051 k( 39) = ( 0.3958333 -0.0000000 -0.0000000), wk = 0.0032051 k( 40) = ( 0.4062500 -0.0000000 -0.0000000), wk = 0.0032051 k( 41) = ( 0.4166667 -0.0000000 -0.0000000), wk = 0.0032051 k( 42) = ( 0.4270833 -0.0000000 -0.0000000), wk = 0.0032051 k( 43) = ( 0.4375000 -0.0000000 -0.0000000), wk = 0.0032051 k( 44) = ( 0.4479167 -0.0000000 -0.0000000), wk = 0.0032051 k( 45) = ( 0.4583333 -0.0000000 -0.0000000), wk = 0.0032051 k( 46) = ( 0.4687500 -0.0000000 -0.0000000), wk = 0.0032051 k( 47) = ( 0.4791667 0.0000000 -0.0000000), wk = 0.0032051 k( 48) = ( 0.4895833 -0.0000000 -0.0000000), wk = 0.0032051 k( 49) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032051 k( 50) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032051 k( 51) = ( 0.4940476 0.0119048 -0.0000000), wk = 0.0032051 k( 52) = ( 0.4880952 0.0238095 -0.0000000), wk = 0.0032051 k( 53) = ( 0.4821429 0.0357143 -0.0000000), wk = 0.0032051 k( 54) = ( 0.4761905 0.0476190 -0.0000000), wk = 0.0032051 k( 55) = ( 0.4702381 0.0595238 -0.0000000), wk = 0.0032051 k( 56) = ( 0.4642857 0.0714286 -0.0000000), wk = 0.0032051 k( 57) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0032051 k( 58) = ( 0.4523810 0.0952381 -0.0000000), wk = 0.0032051 k( 59) = ( 0.4464286 0.1071429 -0.0000000), wk = 0.0032051 k( 60) = ( 0.4404762 0.1190476 -0.0000000), wk = 0.0032051 k( 61) = ( 0.4345238 0.1309524 -0.0000000), wk = 0.0032051 k( 62) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0032051 k( 63) = ( 0.4226190 0.1547619 -0.0000000), wk = 0.0032051 k( 64) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0032051 k( 65) = ( 0.4107143 0.1785714 -0.0000000), wk = 0.0032051 k( 66) = ( 0.4047619 0.1904762 -0.0000000), wk = 0.0032051 k( 67) = ( 0.3988095 0.2023810 -0.0000000), wk = 0.0032051 k( 68) = ( 0.3928571 0.2142857 -0.0000000), wk = 0.0032051 k( 69) = ( 0.3869048 0.2261905 -0.0000000), wk = 0.0032051 k( 70) = ( 0.3809524 0.2380952 -0.0000000), wk = 0.0032051 k( 71) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0032051 k( 72) = ( 0.3690476 0.2619048 -0.0000000), wk = 0.0032051 k( 73) = ( 0.3630952 0.2738095 -0.0000000), wk = 0.0032051 k( 74) = ( 0.3571429 0.2857143 -0.0000000), wk = 0.0032051 k( 75) = ( 0.3511905 0.2976190 -0.0000000), wk = 0.0032051 k( 76) = ( 0.3452381 0.3095238 -0.0000000), wk = 0.0032051 k( 77) = ( 0.3392857 0.3214286 -0.0000000), wk = 0.0032051 k( 78) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0032051 k( 79) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0032051 k( 80) = ( 0.3273810 0.3273810 -0.0000000), wk = 0.0032051 k( 81) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032051 k( 82) = ( 0.3154762 0.3154762 -0.0000000), wk = 0.0032051 k( 83) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0032051 k( 84) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032051 k( 85) = ( 0.2976190 0.2976190 -0.0000000), wk = 0.0032051 k( 86) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0032051 k( 87) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032051 k( 88) = ( 0.2797619 0.2797619 -0.0000000), wk = 0.0032051 k( 89) = ( 0.2738095 0.2738095 -0.0000000), wk = 0.0032051 k( 90) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032051 k( 91) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0032051 k( 92) = ( 0.2559524 0.2559524 -0.0000000), wk = 0.0032051 k( 93) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032051 k( 94) = ( 0.2440476 0.2440476 -0.0000000), wk = 0.0032051 k( 95) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0032051 k( 96) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032051 k( 97) = ( 0.2261905 0.2261905 -0.0000000), wk = 0.0032051 k( 98) = ( 0.2202381 0.2202381 -0.0000000), wk = 0.0032051 k( 99) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032051 k( 100) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0032051 k( 101) = ( 0.2023810 0.2023810 -0.0000000), wk = 0.0032051 k( 102) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032051 k( 103) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0032051 k( 104) = ( 0.1845238 0.1845238 -0.0000000), wk = 0.0032051 k( 105) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032051 k( 106) = ( 0.1726190 0.1726190 -0.0000000), wk = 0.0032051 k( 107) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0032051 k( 108) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032051 k( 109) = ( 0.1547619 0.1547619 -0.0000000), wk = 0.0032051 k( 110) = ( 0.1488095 0.1488095 -0.0000000), wk = 0.0032051 k( 111) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032051 k( 112) = ( 0.1369048 0.1369048 -0.0000000), wk = 0.0032051 k( 113) = ( 0.1309524 0.1309524 -0.0000000), wk = 0.0032051 k( 114) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032051 k( 115) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0032051 k( 116) = ( 0.1130952 0.1130952 -0.0000000), wk = 0.0032051 k( 117) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032051 k( 118) = ( 0.1011905 0.1011905 -0.0000000), wk = 0.0032051 k( 119) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0032051 k( 120) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032051 k( 121) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0032051 k( 122) = ( 0.0773810 0.0773810 -0.0000000), wk = 0.0032051 k( 123) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032051 k( 124) = ( 0.0654762 0.0654762 -0.0000000), wk = 0.0032051 k( 125) = ( 0.0595238 0.0595238 0.0000000), wk = 0.0032051 k( 126) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032051 k( 127) = ( 0.0476191 0.0476191 -0.0000000), wk = 0.0032051 k( 128) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0032051 k( 129) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032051 k( 130) = ( 0.0297619 0.0297619 -0.0000000), wk = 0.0032051 k( 131) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0032051 k( 132) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032051 k( 133) = ( 0.0119048 0.0119048 -0.0000000), wk = 0.0032051 k( 134) = ( 0.0059524 0.0059524 -0.0000000), wk = 0.0032051 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 137) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0032051 k( 138) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0032051 k( 139) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0032051 k( 140) = ( 0.0000000 0.0000000 0.1538462), wk = 0.0032051 k( 141) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0032051 k( 142) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0032051 k( 143) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0032051 k( 144) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0032051 k( 145) = ( 0.0000000 0.0000000 0.3461539), wk = 0.0032051 k( 146) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0032051 k( 147) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0032051 k( 148) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0032051 k( 149) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032051 k( 150) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032051 k( 151) = ( 0.0104167 -0.0000000 0.5000000), wk = 0.0032051 k( 152) = ( 0.0208333 0.0000000 0.5000000), wk = 0.0032051 k( 153) = ( 0.0312500 0.0000000 0.5000000), wk = 0.0032051 k( 154) = ( 0.0416667 0.0000000 0.5000000), wk = 0.0032051 k( 155) = ( 0.0520833 -0.0000000 0.5000000), wk = 0.0032051 k( 156) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0032051 k( 157) = ( 0.0729167 -0.0000000 0.5000000), wk = 0.0032051 k( 158) = ( 0.0833333 0.0000000 0.5000000), wk = 0.0032051 k( 159) = ( 0.0937500 0.0000000 0.5000000), wk = 0.0032051 k( 160) = ( 0.1041667 -0.0000000 0.5000000), wk = 0.0032051 k( 161) = ( 0.1145833 0.0000000 0.5000000), wk = 0.0032051 k( 162) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0032051 k( 163) = ( 0.1354167 -0.0000000 0.5000000), wk = 0.0032051 k( 164) = ( 0.1458333 -0.0000000 0.5000000), wk = 0.0032051 k( 165) = ( 0.1562500 -0.0000000 0.5000000), wk = 0.0032051 k( 166) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0032051 k( 167) = ( 0.1770833 -0.0000000 0.5000000), wk = 0.0032051 k( 168) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0032051 k( 169) = ( 0.1979167 -0.0000000 0.5000000), wk = 0.0032051 k( 170) = ( 0.2083333 -0.0000000 0.5000000), wk = 0.0032051 k( 171) = ( 0.2187500 -0.0000000 0.5000000), wk = 0.0032051 k( 172) = ( 0.2291667 -0.0000000 0.5000000), wk = 0.0032051 k( 173) = ( 0.2395833 0.0000000 0.5000000), wk = 0.0032051 k( 174) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0032051 k( 175) = ( 0.2604167 -0.0000000 0.5000000), wk = 0.0032051 k( 176) = ( 0.2708333 -0.0000000 0.5000000), wk = 0.0032051 k( 177) = ( 0.2812500 -0.0000000 0.5000000), wk = 0.0032051 k( 178) = ( 0.2916667 -0.0000000 0.5000000), wk = 0.0032051 k( 179) = ( 0.3020833 -0.0000000 0.5000000), wk = 0.0032051 k( 180) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0032051 k( 181) = ( 0.3229167 -0.0000000 0.5000000), wk = 0.0032051 k( 182) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0032051 k( 183) = ( 0.3437500 -0.0000000 0.5000000), wk = 0.0032051 k( 184) = ( 0.3541667 0.0000000 0.5000000), wk = 0.0032051 k( 185) = ( 0.3645833 -0.0000000 0.5000000), wk = 0.0032051 k( 186) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0032051 k( 187) = ( 0.3854167 -0.0000000 0.5000000), wk = 0.0032051 k( 188) = ( 0.3958333 -0.0000000 0.5000000), wk = 0.0032051 k( 189) = ( 0.4062500 -0.0000000 0.5000000), wk = 0.0032051 k( 190) = ( 0.4166667 -0.0000000 0.5000000), wk = 0.0032051 k( 191) = ( 0.4270833 -0.0000000 0.5000000), wk = 0.0032051 k( 192) = ( 0.4375000 -0.0000000 0.5000000), wk = 0.0032051 k( 193) = ( 0.4479167 -0.0000000 0.5000000), wk = 0.0032051 k( 194) = ( 0.4583333 -0.0000000 0.5000000), wk = 0.0032051 k( 195) = ( 0.4687500 -0.0000000 0.5000000), wk = 0.0032051 k( 196) = ( 0.4791667 0.0000000 0.5000000), wk = 0.0032051 k( 197) = ( 0.4895833 -0.0000000 0.5000000), wk = 0.0032051 k( 198) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032051 k( 199) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032051 k( 200) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0032051 k( 201) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0032051 k( 202) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0032051 k( 203) = ( 0.4761905 0.0476190 0.5000000), wk = 0.0032051 k( 204) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0032051 k( 205) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0032051 k( 206) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0032051 k( 207) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0032051 k( 208) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0032051 k( 209) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0032051 k( 210) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0032051 k( 211) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0032051 k( 212) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0032051 k( 213) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0032051 k( 214) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0032051 k( 215) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0032051 k( 216) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0032051 k( 217) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0032051 k( 218) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0032051 k( 219) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0032051 k( 220) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0032051 k( 221) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0032051 k( 222) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0032051 k( 223) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0032051 k( 224) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0032051 k( 225) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0032051 k( 226) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0032051 k( 227) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032051 k( 228) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032051 k( 229) = ( 0.3273810 0.3273810 0.5000000), wk = 0.0032051 k( 230) = ( 0.3214286 0.3214286 0.5000000), wk = 0.0032051 k( 231) = ( 0.3154762 0.3154762 0.5000000), wk = 0.0032051 k( 232) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0032051 k( 233) = ( 0.3035714 0.3035714 0.5000000), wk = 0.0032051 k( 234) = ( 0.2976190 0.2976190 0.5000000), wk = 0.0032051 k( 235) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0032051 k( 236) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0032051 k( 237) = ( 0.2797619 0.2797619 0.5000000), wk = 0.0032051 k( 238) = ( 0.2738095 0.2738095 0.5000000), wk = 0.0032051 k( 239) = ( 0.2678571 0.2678571 0.5000000), wk = 0.0032051 k( 240) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0032051 k( 241) = ( 0.2559524 0.2559524 0.5000000), wk = 0.0032051 k( 242) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0032051 k( 243) = ( 0.2440476 0.2440476 0.5000000), wk = 0.0032051 k( 244) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0032051 k( 245) = ( 0.2321429 0.2321429 0.5000000), wk = 0.0032051 k( 246) = ( 0.2261905 0.2261905 0.5000000), wk = 0.0032051 k( 247) = ( 0.2202381 0.2202381 0.5000000), wk = 0.0032051 k( 248) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0032051 k( 249) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0032051 k( 250) = ( 0.2023810 0.2023810 0.5000000), wk = 0.0032051 k( 251) = ( 0.1964286 0.1964286 0.5000000), wk = 0.0032051 k( 252) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0032051 k( 253) = ( 0.1845238 0.1845238 0.5000000), wk = 0.0032051 k( 254) = ( 0.1785714 0.1785714 0.5000000), wk = 0.0032051 k( 255) = ( 0.1726190 0.1726190 0.5000000), wk = 0.0032051 k( 256) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0032051 k( 257) = ( 0.1607143 0.1607143 0.5000000), wk = 0.0032051 k( 258) = ( 0.1547619 0.1547619 0.5000000), wk = 0.0032051 k( 259) = ( 0.1488095 0.1488095 0.5000000), wk = 0.0032051 k( 260) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0032051 k( 261) = ( 0.1369048 0.1369048 0.5000000), wk = 0.0032051 k( 262) = ( 0.1309524 0.1309524 0.5000000), wk = 0.0032051 k( 263) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0032051 k( 264) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0032051 k( 265) = ( 0.1130952 0.1130952 0.5000000), wk = 0.0032051 k( 266) = ( 0.1071429 0.1071429 0.5000000), wk = 0.0032051 k( 267) = ( 0.1011905 0.1011905 0.5000000), wk = 0.0032051 k( 268) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0032051 k( 269) = ( 0.0892857 0.0892857 0.5000000), wk = 0.0032051 k( 270) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0032051 k( 271) = ( 0.0773810 0.0773810 0.5000000), wk = 0.0032051 k( 272) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0032051 k( 273) = ( 0.0654762 0.0654762 0.5000000), wk = 0.0032051 k( 274) = ( 0.0595238 0.0595238 0.5000000), wk = 0.0032051 k( 275) = ( 0.0535714 0.0535714 0.5000000), wk = 0.0032051 k( 276) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0032051 k( 277) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0032051 k( 278) = ( 0.0357143 0.0357143 0.5000000), wk = 0.0032051 k( 279) = ( 0.0297619 0.0297619 0.5000000), wk = 0.0032051 k( 280) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0032051 k( 281) = ( 0.0178571 0.0178571 0.5000000), wk = 0.0032051 k( 282) = ( 0.0119048 0.0119048 0.5000000), wk = 0.0032051 k( 283) = ( 0.0059524 0.0059524 0.5000000), wk = 0.0032051 k( 284) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032051 k( 285) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032051 k( 286) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0032051 k( 287) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0032051 k( 288) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0032051 k( 289) = ( 0.5000000 0.0000000 0.3461538), wk = 0.0032051 k( 290) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0032051 k( 291) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0032051 k( 292) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0032051 k( 293) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0032051 k( 294) = ( 0.5000000 0.0000000 0.1538461), wk = 0.0032051 k( 295) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0032051 k( 296) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0032051 k( 297) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0032051 k( 298) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032051 k( 299) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0032051 k( 300) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0032051 k( 301) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0032051 k( 302) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0032051 k( 303) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0032051 k( 304) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0032051 k( 305) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0032051 k( 306) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0032051 k( 307) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0032051 k( 308) = ( 0.3333333 0.3333333 0.3461539), wk = 0.0032051 k( 309) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0032051 k( 310) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0032051 k( 311) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0032051 k( 312) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032051 Dense grid: 52021 G-vectors FFT dimensions: ( 36, 36, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 390, 44) NL pseudopotentials 0.36 Mb ( 195, 120) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1442) G-vector shells 0.01 Mb ( 662) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 390, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.16 Mb ( 120, 2, 44) The potential is recalculated from file : ./ZrAs.save/charge-density.dat Starting wfc are 104 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 3.7 secs Computing kpt #: 4 total cpu time spent up to now is 4.5 secs Computing kpt #: 5 total cpu time spent up to now is 5.3 secs Computing kpt #: 6 total cpu time spent up to now is 6.0 secs Computing kpt #: 7 total cpu time spent up to now is 6.7 secs Computing kpt #: 8 total cpu time spent up to now is 7.4 secs Computing kpt #: 9 total cpu time spent up to now is 8.1 secs Computing kpt #: 10 total cpu time spent up to now is 8.8 secs Computing kpt #: 11 total cpu time spent up to now is 9.4 secs Computing kpt #: 12 total cpu time spent up to now is 10.1 secs Computing kpt #: 13 total cpu time spent up to now is 10.7 secs Computing kpt #: 14 total cpu time spent up to now is 11.3 secs Computing kpt #: 15 total cpu time spent up to now is 12.0 secs Computing kpt #: 16 total cpu time spent up to now is 12.6 secs Computing kpt #: 17 total cpu time spent up to now is 13.2 secs Computing kpt #: 18 total cpu time spent up to now is 13.9 secs Computing kpt #: 19 total cpu time spent up to now is 14.5 secs Computing kpt #: 20 total cpu time spent up to now is 15.1 secs Computing kpt #: 21 total cpu time spent up to now is 15.7 secs Computing kpt #: 22 total cpu time spent up to now is 16.4 secs Computing kpt #: 23 total cpu time spent up to now is 17.0 secs Computing kpt #: 24 total cpu time spent up to now is 17.6 secs Computing kpt #: 25 total cpu time spent up to now is 18.2 secs Computing kpt #: 26 total cpu time spent up to now is 18.8 secs Computing kpt #: 27 total cpu time spent up to now is 19.4 secs Computing kpt #: 28 total cpu time spent up to now is 20.1 secs Computing kpt #: 29 total cpu time spent up to now is 20.7 secs Computing kpt #: 30 total cpu time spent up to now is 21.3 secs Computing kpt #: 31 total cpu time spent up to now is 22.0 secs Computing kpt #: 32 total cpu time spent up to now is 22.7 secs Computing kpt #: 33 total cpu time spent up to now is 23.3 secs Computing kpt #: 34 total cpu time spent up to now is 24.0 secs Computing kpt #: 35 total cpu time spent up to now is 24.7 secs Computing kpt #: 36 total cpu time spent up to now is 25.6 secs Computing kpt #: 37 total cpu time spent up to now is 26.6 secs Computing kpt #: 38 total cpu time spent up to now is 27.7 secs Computing kpt #: 39 total cpu time spent up to now is 29.1 secs Computing kpt #: 40 total cpu time spent up to now is 29.8 secs Computing kpt #: 41 total cpu time spent up to now is 30.5 secs Computing kpt #: 42 total cpu time spent up to now is 31.2 secs Computing kpt #: 43 total cpu time spent up to now is 31.9 secs Computing kpt #: 44 total cpu time spent up to now is 32.6 secs Computing kpt #: 45 total cpu time spent up to now is 33.3 secs Computing kpt #: 46 total cpu time spent up to now is 34.0 secs Computing kpt #: 47 total cpu time spent up to now is 34.8 secs Computing kpt #: 48 total cpu time spent up to now is 35.6 secs Computing kpt #: 49 total cpu time spent up to now is 36.3 secs Computing kpt #: 50 total cpu time spent up to now is 37.0 secs Computing kpt #: 51 total cpu time spent up to now is 37.7 secs Computing kpt #: 52 total cpu time spent up to now is 38.4 secs Computing kpt #: 53 total cpu time spent up to now is 39.1 secs Computing kpt #: 54 total cpu time spent up to now is 40.0 secs Computing kpt #: 55 total cpu time spent up to now is 41.0 secs Computing kpt #: 56 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 42.6 secs Computing kpt #: 57 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 44.2 secs Computing kpt #: 58 total cpu time spent up to now is 45.5 secs Computing kpt #: 59 total cpu time spent up to now is 46.8 secs Computing kpt #: 60 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 48.4 secs Computing kpt #: 61 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 49.9 secs Computing kpt #: 62 total cpu time spent up to now is 51.1 secs Computing kpt #: 63 total cpu time spent up to now is 52.0 secs Computing kpt #: 64 total cpu time spent up to now is 52.9 secs Computing kpt #: 65 total cpu time spent up to now is 53.8 secs Computing kpt #: 66 total cpu time spent up to now is 54.5 secs Computing kpt #: 67 total cpu time spent up to now is 55.4 secs Computing kpt #: 68 total cpu time spent up to now is 56.2 secs Computing kpt #: 69 total cpu time spent up to now is 57.0 secs Computing kpt #: 70 total cpu time spent up to now is 57.9 secs Computing kpt #: 71 total cpu time spent up to now is 58.6 secs Computing kpt #: 72 total cpu time spent up to now is 59.5 secs Computing kpt #: 73 total cpu time spent up to now is 60.5 secs Computing kpt #: 74 total cpu time spent up to now is 61.5 secs Computing kpt #: 75 total cpu time spent up to now is 62.9 secs Computing kpt #: 76 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 64.5 secs Computing kpt #: 77 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 66.2 secs Computing kpt #: 78 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 67.8 secs Computing kpt #: 79 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 69.4 secs Computing kpt #: 80 total cpu time spent up to now is 70.9 secs Computing kpt #: 81 total cpu time spent up to now is 72.0 secs Computing kpt #: 82 total cpu time spent up to now is 73.1 secs Computing kpt #: 83 total cpu time spent up to now is 73.9 secs Computing kpt #: 84 total cpu time spent up to now is 74.7 secs Computing kpt #: 85 total cpu time spent up to now is 75.4 secs Computing kpt #: 86 total cpu time spent up to now is 76.1 secs Computing kpt #: 87 total cpu time spent up to now is 76.7 secs Computing kpt #: 88 total cpu time spent up to now is 77.4 secs Computing kpt #: 89 total cpu time spent up to now is 78.1 secs Computing kpt #: 90 total cpu time spent up to now is 78.8 secs Computing kpt #: 91 total cpu time spent up to now is 79.4 secs Computing kpt #: 92 total cpu time spent up to now is 80.1 secs Computing kpt #: 93 total cpu time spent up to now is 80.7 secs Computing kpt #: 94 total cpu time spent up to now is 81.4 secs Computing kpt #: 95 total cpu time spent up to now is 82.1 secs Computing kpt #: 96 total cpu time spent up to now is 82.9 secs Computing kpt #: 97 total cpu time spent up to now is 83.7 secs Computing kpt #: 98 total cpu time spent up to now is 85.0 secs Computing kpt #: 99 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 86.6 secs Computing kpt #: 100 total cpu time spent up to now is 87.4 secs Computing kpt #: 101 total cpu time spent up to now is 88.2 secs Computing kpt #: 102 total cpu time spent up to now is 88.9 secs Computing kpt #: 103 total cpu time spent up to now is 89.6 secs Computing kpt #: 104 total cpu time spent up to now is 90.3 secs Computing kpt #: 105 total cpu time spent up to now is 90.9 secs Computing kpt #: 106 total cpu time spent up to now is 91.6 secs Computing kpt #: 107 total cpu time spent up to now is 92.3 secs Computing kpt #: 108 total cpu time spent up to now is 92.9 secs Computing kpt #: 109 total cpu time spent up to now is 93.5 secs Computing kpt #: 110 total cpu time spent up to now is 94.2 secs Computing kpt #: 111 total cpu time spent up to now is 94.8 secs Computing kpt #: 112 total cpu time spent up to now is 95.5 secs Computing kpt #: 113 total cpu time spent up to now is 96.1 secs Computing kpt #: 114 total cpu time spent up to now is 96.7 secs Computing kpt #: 115 total cpu time spent up to now is 97.4 secs Computing kpt #: 116 total cpu time spent up to now is 98.0 secs Computing kpt #: 117 total cpu time spent up to now is 98.7 secs Computing kpt #: 118 total cpu time spent up to now is 99.3 secs Computing kpt #: 119 total cpu time spent up to now is 99.9 secs Computing kpt #: 120 total cpu time spent up to now is 100.6 secs Computing kpt #: 121 total cpu time spent up to now is 101.2 secs Computing kpt #: 122 total cpu time spent up to now is 101.9 secs Computing kpt #: 123 total cpu time spent up to now is 102.5 secs Computing kpt #: 124 total cpu time spent up to now is 103.1 secs Computing kpt #: 125 total cpu time spent up to now is 103.8 secs Computing kpt #: 126 total cpu time spent up to now is 104.4 secs Computing kpt #: 127 total cpu time spent up to now is 105.1 secs Computing kpt #: 128 total cpu time spent up to now is 105.9 secs Computing kpt #: 129 total cpu time spent up to now is 106.7 secs Computing kpt #: 130 total cpu time spent up to now is 107.4 secs Computing kpt #: 131 total cpu time spent up to now is 108.1 secs Computing kpt #: 132 total cpu time spent up to now is 108.9 secs Computing kpt #: 133 total cpu time spent up to now is 109.9 secs Computing kpt #: 134 total cpu time spent up to now is 111.1 secs Computing kpt #: 135 total cpu time spent up to now is 112.0 secs Computing kpt #: 136 total cpu time spent up to now is 113.3 secs Computing kpt #: 137 total cpu time spent up to now is 114.2 secs Computing kpt #: 138 total cpu time spent up to now is 115.1 secs Computing kpt #: 139 total cpu time spent up to now is 116.2 secs Computing kpt #: 140 total cpu time spent up to now is 117.3 secs Computing kpt #: 141 total cpu time spent up to now is 118.0 secs Computing kpt #: 142 total cpu time spent up to now is 118.6 secs Computing kpt #: 143 total cpu time spent up to now is 119.3 secs Computing kpt #: 144 total cpu time spent up to now is 119.9 secs Computing kpt #: 145 total cpu time spent up to now is 120.5 secs Computing kpt #: 146 total cpu time spent up to now is 121.1 secs Computing kpt #: 147 total cpu time spent up to now is 121.7 secs Computing kpt #: 148 total cpu time spent up to now is 122.3 secs Computing kpt #: 149 total cpu time spent up to now is 122.8 secs Computing kpt #: 150 total cpu time spent up to now is 123.4 secs Computing kpt #: 151 total cpu time spent up to now is 123.9 secs Computing kpt #: 152 total cpu time spent up to now is 124.5 secs Computing kpt #: 153 total cpu time spent up to now is 125.0 secs Computing kpt #: 154 total cpu time spent up to now is 125.6 secs Computing kpt #: 155 total cpu time spent up to now is 126.1 secs Computing kpt #: 156 total cpu time spent up to now is 126.8 secs Computing kpt #: 157 total cpu time spent up to now is 127.4 secs Computing kpt #: 158 total cpu time spent up to now is 128.0 secs Computing kpt #: 159 total cpu time spent up to now is 128.7 secs Computing kpt #: 160 total cpu time spent up to now is 129.4 secs Computing kpt #: 161 total cpu time spent up to now is 130.1 secs Computing kpt #: 162 total cpu time spent up to now is 130.8 secs Computing kpt #: 163 total cpu time spent up to now is 131.6 secs Computing kpt #: 164 total cpu time spent up to now is 132.3 secs Computing kpt #: 165 total cpu time spent up to now is 133.0 secs Computing kpt #: 166 total cpu time spent up to now is 133.7 secs Computing kpt #: 167 total cpu time spent up to now is 134.5 secs Computing kpt #: 168 total cpu time spent up to now is 135.2 secs Computing kpt #: 169 total cpu time spent up to now is 135.9 secs Computing kpt #: 170 total cpu time spent up to now is 136.6 secs Computing kpt #: 171 total cpu time spent up to now is 137.2 secs Computing kpt #: 172 total cpu time spent up to now is 137.9 secs Computing kpt #: 173 total cpu time spent up to now is 138.6 secs Computing kpt #: 174 total cpu time spent up to now is 139.2 secs Computing kpt #: 175 total cpu time spent up to now is 139.9 secs Computing kpt #: 176 total cpu time spent up to now is 140.6 secs Computing kpt #: 177 total cpu time spent up to now is 141.2 secs Computing kpt #: 178 total cpu time spent up to now is 141.9 secs Computing kpt #: 179 total cpu time spent up to now is 142.5 secs Computing kpt #: 180 total cpu time spent up to now is 143.2 secs Computing kpt #: 181 total cpu time spent up to now is 143.9 secs Computing kpt #: 182 total cpu time spent up to now is 144.6 secs Computing kpt #: 183 total cpu time spent up to now is 145.3 secs Computing kpt #: 184 total cpu time spent up to now is 146.1 secs Computing kpt #: 185 total cpu time spent up to now is 147.0 secs Computing kpt #: 186 total cpu time spent up to now is 147.9 secs Computing kpt #: 187 total cpu time spent up to now is 148.8 secs Computing kpt #: 188 total cpu time spent up to now is 149.8 secs Computing kpt #: 189 total cpu time spent up to now is 151.0 secs Computing kpt #: 190 total cpu time spent up to now is 152.3 secs Computing kpt #: 191 total cpu time spent up to now is 153.6 secs Computing kpt #: 192 total cpu time spent up to now is 154.9 secs Computing kpt #: 193 total cpu time spent up to now is 156.1 secs Computing kpt #: 194 total cpu time spent up to now is 157.3 secs Computing kpt #: 195 total cpu time spent up to now is 158.5 secs Computing kpt #: 196 total cpu time spent up to now is 159.6 secs Computing kpt #: 197 total cpu time spent up to now is 160.7 secs Computing kpt #: 198 total cpu time spent up to now is 161.8 secs Computing kpt #: 199 total cpu time spent up to now is 162.9 secs Computing kpt #: 200 total cpu time spent up to now is 164.0 secs Computing kpt #: 201 total cpu time spent up to now is 165.1 secs Computing kpt #: 202 total cpu time spent up to now is 166.2 secs Computing kpt #: 203 total cpu time spent up to now is 167.2 secs Computing kpt #: 204 total cpu time spent up to now is 168.2 secs Computing kpt #: 205 total cpu time spent up to now is 169.1 secs Computing kpt #: 206 total cpu time spent up to now is 169.9 secs Computing kpt #: 207 total cpu time spent up to now is 170.8 secs Computing kpt #: 208 total cpu time spent up to now is 171.6 secs Computing kpt #: 209 total cpu time spent up to now is 172.3 secs Computing kpt #: 210 total cpu time spent up to now is 173.0 secs Computing kpt #: 211 total cpu time spent up to now is 173.8 secs Computing kpt #: 212 total cpu time spent up to now is 174.5 secs Computing kpt #: 213 total cpu time spent up to now is 175.2 secs Computing kpt #: 214 total cpu time spent up to now is 175.9 secs Computing kpt #: 215 total cpu time spent up to now is 176.6 secs Computing kpt #: 216 total cpu time spent up to now is 177.3 secs Computing kpt #: 217 total cpu time spent up to now is 177.9 secs Computing kpt #: 218 total cpu time spent up to now is 178.6 secs Computing kpt #: 219 total cpu time spent up to now is 179.2 secs Computing kpt #: 220 total cpu time spent up to now is 179.9 secs Computing kpt #: 221 total cpu time spent up to now is 180.5 secs Computing kpt #: 222 total cpu time spent up to now is 181.1 secs Computing kpt #: 223 total cpu time spent up to now is 181.7 secs Computing kpt #: 224 total cpu time spent up to now is 182.3 secs Computing kpt #: 225 total cpu time spent up to now is 182.9 secs Computing kpt #: 226 total cpu time spent up to now is 183.5 secs Computing kpt #: 227 total cpu time spent up to now is 184.1 secs Computing kpt #: 228 total cpu time spent up to now is 184.7 secs Computing kpt #: 229 total cpu time spent up to now is 185.4 secs Computing kpt #: 230 total cpu time spent up to now is 185.9 secs Computing kpt #: 231 total cpu time spent up to now is 186.6 secs Computing kpt #: 232 total cpu time spent up to now is 187.2 secs Computing kpt #: 233 total cpu time spent up to now is 187.8 secs Computing kpt #: 234 total cpu time spent up to now is 188.5 secs Computing kpt #: 235 total cpu time spent up to now is 189.1 secs Computing kpt #: 236 total cpu time spent up to now is 189.8 secs Computing kpt #: 237 total cpu time spent up to now is 190.5 secs Computing kpt #: 238 total cpu time spent up to now is 191.2 secs Computing kpt #: 239 total cpu time spent up to now is 192.0 secs Computing kpt #: 240 total cpu time spent up to now is 192.7 secs Computing kpt #: 241 total cpu time spent up to now is 193.4 secs Computing kpt #: 242 total cpu time spent up to now is 194.1 secs Computing kpt #: 243 total cpu time spent up to now is 194.8 secs Computing kpt #: 244 total cpu time spent up to now is 195.5 secs Computing kpt #: 245 total cpu time spent up to now is 196.2 secs Computing kpt #: 246 total cpu time spent up to now is 196.9 secs Computing kpt #: 247 total cpu time spent up to now is 197.5 secs Computing kpt #: 248 total cpu time spent up to now is 198.2 secs Computing kpt #: 249 total cpu time spent up to now is 198.9 secs Computing kpt #: 250 total cpu time spent up to now is 199.5 secs Computing kpt #: 251 total cpu time spent up to now is 200.2 secs Computing kpt #: 252 total cpu time spent up to now is 200.8 secs Computing kpt #: 253 total cpu time spent up to now is 201.5 secs Computing kpt #: 254 total cpu time spent up to now is 202.1 secs Computing kpt #: 255 total cpu time spent up to now is 202.8 secs Computing kpt #: 256 total cpu time spent up to now is 203.4 secs Computing kpt #: 257 total cpu time spent up to now is 204.1 secs Computing kpt #: 258 total cpu time spent up to now is 204.7 secs Computing kpt #: 259 total cpu time spent up to now is 205.4 secs Computing kpt #: 260 total cpu time spent up to now is 206.1 secs Computing kpt #: 261 total cpu time spent up to now is 206.8 secs Computing kpt #: 262 total cpu time spent up to now is 207.5 secs Computing kpt #: 263 total cpu time spent up to now is 208.2 secs Computing kpt #: 264 total cpu time spent up to now is 208.8 secs Computing kpt #: 265 total cpu time spent up to now is 209.5 secs Computing kpt #: 266 total cpu time spent up to now is 210.2 secs Computing kpt #: 267 total cpu time spent up to now is 211.5 secs Computing kpt #: 268 total cpu time spent up to now is 212.2 secs Computing kpt #: 269 total cpu time spent up to now is 213.1 secs Computing kpt #: 270 total cpu time spent up to now is 214.1 secs Computing kpt #: 271 total cpu time spent up to now is 215.0 secs Computing kpt #: 272 total cpu time spent up to now is 215.7 secs Computing kpt #: 273 total cpu time spent up to now is 216.5 secs Computing kpt #: 274 total cpu time spent up to now is 217.2 secs Computing kpt #: 275 total cpu time spent up to now is 217.9 secs Computing kpt #: 276 total cpu time spent up to now is 218.6 secs Computing kpt #: 277 total cpu time spent up to now is 219.2 secs Computing kpt #: 278 total cpu time spent up to now is 219.8 secs Computing kpt #: 279 total cpu time spent up to now is 220.4 secs Computing kpt #: 280 total cpu time spent up to now is 221.0 secs Computing kpt #: 281 total cpu time spent up to now is 221.6 secs Computing kpt #: 282 total cpu time spent up to now is 222.1 secs Computing kpt #: 283 total cpu time spent up to now is 222.7 secs Computing kpt #: 284 total cpu time spent up to now is 223.3 secs Computing kpt #: 285 total cpu time spent up to now is 224.4 secs Computing kpt #: 286 total cpu time spent up to now is 225.5 secs Computing kpt #: 287 total cpu time spent up to now is 226.6 secs Computing kpt #: 288 total cpu time spent up to now is 228.1 secs Computing kpt #: 289 total cpu time spent up to now is 229.5 secs Computing kpt #: 290 total cpu time spent up to now is 230.7 secs Computing kpt #: 291 total cpu time spent up to now is 231.8 secs Computing kpt #: 292 total cpu time spent up to now is 232.7 secs Computing kpt #: 293 total cpu time spent up to now is 233.5 secs Computing kpt #: 294 total cpu time spent up to now is 234.3 secs Computing kpt #: 295 total cpu time spent up to now is 235.1 secs Computing kpt #: 296 total cpu time spent up to now is 235.9 secs Computing kpt #: 297 total cpu time spent up to now is 236.6 secs Computing kpt #: 298 total cpu time spent up to now is 237.3 secs Computing kpt #: 299 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 238.9 secs Computing kpt #: 300 total cpu time spent up to now is 240.4 secs Computing kpt #: 301 total cpu time spent up to now is 241.5 secs Computing kpt #: 302 total cpu time spent up to now is 242.2 secs Computing kpt #: 303 total cpu time spent up to now is 242.9 secs Computing kpt #: 304 total cpu time spent up to now is 243.6 secs Computing kpt #: 305 total cpu time spent up to now is 244.2 secs Computing kpt #: 306 total cpu time spent up to now is 244.9 secs Computing kpt #: 307 total cpu time spent up to now is 245.6 secs Computing kpt #: 308 total cpu time spent up to now is 246.2 secs Computing kpt #: 309 total cpu time spent up to now is 246.8 secs Computing kpt #: 310 total cpu time spent up to now is 247.5 secs Computing kpt #: 311 total cpu time spent up to now is 248.0 secs Computing kpt #: 312 total cpu time spent up to now is 248.6 secs ethr = 2.78E-08, avg # of iterations = 38.6 total cpu time spent up to now is 248.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6457 PWs) bands (ev): -3.4840 -3.4840 -3.0008 -3.0008 -2.4090 -2.4090 -1.6079 -1.6079 3.1876 3.1876 4.9359 4.9359 5.7772 5.7772 5.8020 5.8020 5.9025 5.9025 6.3591 6.3591 6.4640 6.4640 7.2641 7.2641 7.3512 7.3512 8.2263 8.2263 9.0350 9.0350 9.0414 9.0414 9.1279 9.1279 9.1389 9.1389 9.1963 9.1963 9.6333 9.6333 9.8098 9.8098 10.0159 10.0159 k = 0.0104 0.0060-0.0000 ( 6430 PWs) bands (ev): -3.4827 -3.4827 -3.0000 -3.0000 -2.4081 -2.4081 -1.6080 -1.6080 3.1895 3.1895 4.9361 4.9361 5.7714 5.7714 5.8017 5.8017 5.9022 5.9022 6.3611 6.3611 6.4656 6.4656 7.2621 7.2621 7.3492 7.3492 8.2252 8.2252 9.0184 9.0184 9.0302 9.0302 9.0504 9.0504 9.1638 9.1638 9.2418 9.2418 9.6408 9.6408 9.8158 9.8158 10.0212 10.0212 k = 0.0208 0.0120-0.0000 ( 6444 PWs) bands (ev): -3.4789 -3.4789 -2.9974 -2.9974 -2.4055 -2.4055 -1.6084 -1.6084 3.1951 3.1951 4.9366 4.9366 5.7543 5.7543 5.8008 5.8008 5.9014 5.9014 6.3665 6.3665 6.4704 6.4704 7.2556 7.2556 7.3438 7.3438 8.2215 8.2215 8.9422 8.9422 8.9859 8.9859 8.9989 8.9989 9.1682 9.1682 9.3096 9.3096 9.6607 9.6607 9.8327 9.8327 10.0285 10.0285 k = 0.0312 0.0180-0.0000 ( 6448 PWs) bands (ev): -3.4725 -3.4725 -2.9931 -2.9931 -2.4011 -2.4011 -1.6090 -1.6090 3.2044 3.2044 4.9375 4.9375 5.7272 5.7272 5.7991 5.7991 5.9003 5.9003 6.3739 6.3739 6.4789 6.4789 7.2434 7.2434 7.3365 7.3365 8.2148 8.2148 8.8375 8.8375 8.9222 8.9222 8.9515 8.9515 9.1745 9.1745 9.3644 9.3644 9.6875 9.6875 9.8574 9.8574 10.0288 10.0288 k = 0.0417 0.0241-0.0000 ( 6450 PWs) bands (ev): -3.4637 -3.4637 -2.9872 -2.9872 -2.3950 -2.3950 -1.6099 -1.6099 3.2174 3.2174 4.9386 4.9386 5.6916 5.6916 5.7961 5.7961 5.8992 5.8992 6.3816 6.3816 6.4912 6.4912 7.2241 7.2241 7.3291 7.3291 8.2035 8.2035 8.7287 8.7287 8.8447 8.8447 8.8929 8.8929 9.1850 9.1850 9.4013 9.4013 9.7171 9.7171 9.8859 9.8859 10.0244 10.0244 k = 0.0521 0.0301-0.0000 ( 6454 PWs) bands (ev): -3.4523 -3.4523 -2.9795 -2.9795 -2.3872 -2.3872 -1.6110 -1.6110 3.2341 3.2341 4.9399 4.9399 5.6491 5.6491 5.7915 5.7915 5.8987 5.8987 6.3884 6.3884 6.5069 6.5069 7.1971 7.1971 7.3228 7.3228 8.1855 8.1855 8.6186 8.6186 8.7590 8.7590 8.8275 8.8275 9.1994 9.1994 9.4200 9.4200 9.7463 9.7463 9.9148 9.9148 10.0175 10.0175 k = 0.0625 0.0361-0.0000 ( 6450 PWs) bands (ev): -3.4385 -3.4385 -2.9702 -2.9702 -2.3777 -2.3777 -1.6123 -1.6123 3.2545 3.2545 4.9413 4.9413 5.6010 5.6010 5.7848 5.7848 5.8991 5.8991 6.3938 6.3938 6.5253 6.5253 7.1629 7.1629 7.3177 7.3177 8.1568 8.1568 8.5092 8.5092 8.6711 8.6711 8.7585 8.7585 9.2175 9.2175 9.4230 9.4230 9.7718 9.7718 9.9411 9.9411 10.0093 10.0093 k = 0.0729 0.0421-0.0000 ( 6452 PWs) bands (ev): -3.4222 -3.4222 -2.9593 -2.9593 -2.3665 -2.3665 -1.6138 -1.6138 3.2784 3.2784 4.9426 4.9426 5.5486 5.5486 5.7758 5.7758 5.9008 5.9008 6.3980 6.3980 6.5453 6.5453 7.1228 7.1228 7.3133 7.3133 8.1121 8.1121 8.4018 8.4018 8.5880 8.5880 8.6882 8.6882 9.2391 9.2391 9.4135 9.4136 9.7909 9.7909 9.9627 9.9627 10.0007 10.0007 k = 0.0833 0.0481-0.0000 ( 6464 PWs) bands (ev): -3.4035 -3.4035 -2.9468 -2.9468 -2.3537 -2.3537 -1.6155 -1.6155 3.3059 3.3059 4.9438 4.9438 5.4927 5.4927 5.7644 5.7644 5.9039 5.9039 6.4011 6.4011 6.5658 6.5658 7.0777 7.0777 7.3091 7.3091 8.0464 8.0464 8.2965 8.2965 8.5169 8.5169 8.6183 8.6183 9.2638 9.2638 9.3946 9.3946 9.8025 9.8025 9.9773 9.9773 9.9941 9.9941 k = 0.0938 0.0541-0.0000 ( 6466 PWs) bands (ev): -3.3825 -3.3825 -2.9327 -2.9327 -2.3392 -2.3392 -1.6174 -1.6174 3.3369 3.3369 4.9446 4.9446 5.4343 5.4343 5.7505 5.7505 5.9082 5.9082 6.4034 6.4034 6.5860 6.5860 7.0290 7.0290 7.3048 7.3048 7.9585 7.9585 8.1920 8.1920 8.4618 8.4618 8.5499 8.5499 9.2908 9.2908 9.3691 9.3691 9.8067 9.8067 9.9771 9.9771 9.9985 9.9985 k = 0.1042 0.0601-0.0000 ( 6462 PWs) bands (ev): -3.3591 -3.3591 -2.9172 -2.9172 -2.3233 -2.3233 -1.6194 -1.6194 3.3714 3.3714 4.9449 4.9449 5.3738 5.3738 5.7344 5.7344 5.9136 5.9136 6.4049 6.4049 6.6050 6.6050 6.9775 6.9775 7.3000 7.3000 7.8525 7.8525 8.0870 8.0870 8.4210 8.4210 8.4844 8.4844 9.3113 9.3113 9.3473 9.3473 9.8045 9.8045 9.9698 9.9698 10.0075 10.0075 k = 0.1146 0.0662-0.0000 ( 6476 PWs) bands (ev): -3.3335 -3.3335 -2.9002 -2.9002 -2.3058 -2.3058 -1.6215 -1.6215 3.4092 3.4092 4.9445 4.9445 5.3119 5.3119 5.7161 5.7161 5.9199 5.9199 6.4057 6.4057 6.6224 6.6224 6.9242 6.9242 7.2944 7.2944 7.7338 7.7338 7.9820 7.9820 8.3874 8.3874 8.4246 8.4246 9.2887 9.2887 9.3670 9.3670 9.7974 9.7974 9.9626 9.9626 10.0157 10.0157 k = 0.1250 0.0722-0.0000 ( 6476 PWs) bands (ev): -3.3057 -3.3057 -2.8818 -2.8818 -2.2869 -2.2869 -1.6237 -1.6237 3.4502 3.4502 4.9432 4.9432 5.2490 5.2490 5.6957 5.6957 5.9269 5.9269 6.4060 6.4060 6.6374 6.6374 6.8701 6.8701 7.2878 7.2878 7.6070 7.6070 7.8781 7.8781 8.3463 8.3463 8.3813 8.3813 9.2486 9.2486 9.4034 9.4034 9.7872 9.7872 9.9565 9.9565 10.0232 10.0232 k = 0.1354 0.0782-0.0000 ( 6480 PWs) bands (ev): -3.2757 -3.2757 -2.8621 -2.8621 -2.2666 -2.2666 -1.6259 -1.6259 3.4944 3.4944 4.9406 4.9406 5.1857 5.1857 5.6733 5.6733 5.9342 5.9342 6.4057 6.4057 6.6492 6.6492 6.8162 6.8162 7.2799 7.2799 7.4752 7.4752 7.7765 7.7765 8.2940 8.2940 8.3555 8.3555 9.2040 9.2040 9.4445 9.4445 9.7752 9.7752 9.9521 9.9521 10.0308 10.0308 k = 0.1458 0.0842-0.0000 ( 6488 PWs) bands (ev): -3.2437 -3.2437 -2.8412 -2.8412 -2.2450 -2.2450 -1.6281 -1.6281 3.5417 3.5417 4.9366 4.9366 5.1225 5.1225 5.6487 5.6487 5.9417 5.9417 6.4047 6.4047 6.6558 6.6558 6.7645 6.7645 7.2702 7.2702 7.3415 7.3415 7.6780 7.6780 8.2418 8.2418 8.3339 8.3339 9.1565 9.1565 9.4890 9.4890 9.7628 9.7628 9.9498 9.9498 10.0392 10.0392 k = 0.1562 0.0902-0.0000 ( 6486 PWs) bands (ev): -3.2098 -3.2098 -2.8190 -2.8190 -2.2221 -2.2221 -1.6303 -1.6303 3.5918 3.5918 4.9305 4.9305 5.0600 5.0600 5.6218 5.6218 5.9490 5.9490 6.4031 6.4031 6.6515 6.6515 6.7208 6.7208 7.2036 7.2036 7.2629 7.2629 7.5833 7.5833 8.1928 8.1928 8.3122 8.3122 9.1070 9.1070 9.5366 9.5366 9.7508 9.7508 9.9498 9.9498 10.0489 10.0489 k = 0.1667 0.0962-0.0000 ( 6480 PWs) bands (ev): -3.1740 -3.1740 -2.7957 -2.7957 -2.1981 -2.1981 -1.6324 -1.6324 3.6446 3.6446 4.9211 4.9211 4.9998 4.9998 5.5922 5.5922 5.9561 5.9561 6.4008 6.4008 6.6230 6.6230 6.6976 6.6976 7.0712 7.0712 7.2504 7.2504 7.4931 7.4931 8.1477 8.1477 8.2891 8.2891 9.0563 9.0563 9.5872 9.5872 9.7401 9.7401 9.9524 9.9524 10.0604 10.0604 k = 0.1771 0.1022-0.0000 ( 6476 PWs) bands (ev): -3.1364 -3.1364 -2.7715 -2.7715 -2.1730 -2.1730 -1.6343 -1.6343 3.6999 3.6999 4.9018 4.9018 4.9484 4.9484 5.5597 5.5597 5.9625 5.9625 6.3977 6.3977 6.5757 6.5757 6.6882 6.6882 6.9420 6.9420 7.2376 7.2376 7.4081 7.4081 8.1065 8.1065 8.2638 8.2638 9.0048 9.0048 9.6406 9.6406 9.7312 9.7312 9.9578 9.9578 10.0742 10.0742 k = 0.1875 0.1083-0.0000 ( 6482 PWs) bands (ev): -3.0972 -3.0972 -2.7462 -2.7462 -2.1469 -2.1469 -1.6360 -1.6360 3.7574 3.7574 4.8585 4.8585 4.9203 4.9203 5.5236 5.5236 5.9681 5.9681 6.3936 6.3936 6.5208 6.5208 6.6790 6.6790 6.8206 6.8206 7.2239 7.2239 7.3291 7.3291 8.0695 8.0695 8.2360 8.2360 8.9532 8.9532 9.6965 9.6965 9.7243 9.7243 9.9663 9.9663 10.0905 10.0905 k = 0.1979 0.1143-0.0000 ( 6474 PWs) bands (ev): -3.0565 -3.0565 -2.7202 -2.7202 -2.1198 -2.1198 -1.6374 -1.6374 3.8167 3.8167 4.8034 4.8034 4.9036 4.9036 5.4835 5.4835 5.9726 5.9726 6.3880 6.3880 6.4587 6.4587 6.6647 6.6647 6.7130 6.7130 7.2093 7.2093 7.2570 7.2570 8.0364 8.0364 8.2055 8.2055 8.9018 8.9018 9.7194 9.7194 9.7549 9.7549 9.9781 9.9781 10.1097 10.1097 k = 0.2083 0.1203-0.0000 ( 6468 PWs) bands (ev): -3.0145 -3.0145 -2.6933 -2.6933 -2.0920 -2.0920 -1.6385 -1.6385 3.8773 3.8773 4.7474 4.7474 4.8876 4.8876 5.4388 5.4388 5.9759 5.9759 6.3714 6.3714 6.3946 6.3946 6.6204 6.6204 6.6492 6.6492 7.1885 7.1885 7.1982 7.1982 8.0071 8.0071 8.1722 8.1722 8.8512 8.8512 9.7167 9.7167 9.8150 9.8150 9.9937 9.9937 10.1318 10.1318 k = 0.2188 0.1263-0.0000 ( 6472 PWs) bands (ev): -2.9713 -2.9713 -2.6659 -2.6659 -2.0635 -2.0635 -1.6391 -1.6391 3.9386 3.9386 4.6934 4.6934 4.8701 4.8701 5.3890 5.3890 5.9778 5.9778 6.2924 6.2924 6.3789 6.3789 6.5559 6.5559 6.6213 6.6213 7.1347 7.1347 7.1804 7.1804 7.9816 7.9816 8.1362 8.1362 8.8018 8.8018 9.7157 9.7157 9.8762 9.8762 10.0138 10.0138 10.1572 10.1572 k = 0.2292 0.1323-0.0000 ( 6478 PWs) bands (ev): -2.9271 -2.9271 -2.6379 -2.6379 -2.0344 -2.0344 -1.6392 -1.6392 3.9994 3.9994 4.6429 4.6429 4.8501 4.8501 5.3338 5.3338 5.9781 5.9781 6.1974 6.1974 6.3700 6.3700 6.5092 6.5092 6.5875 6.5875 7.0864 7.0864 7.1653 7.1653 7.9595 7.9595 8.0978 8.0978 8.7539 8.7539 9.7163 9.7163 9.9365 9.9365 10.0401 10.0401 10.1857 10.1857 k = 0.2396 0.1383-0.0000 ( 6482 PWs) bands (ev): -2.8821 -2.8821 -2.6094 -2.6094 -2.0049 -2.0049 -1.6386 -1.6386 4.0578 4.0578 4.5978 4.5978 4.8270 4.8270 5.2735 5.2735 5.9767 5.9767 6.1006 6.1006 6.3602 6.3602 6.4757 6.4757 6.5474 6.5474 7.0456 7.0456 7.1507 7.1507 7.9405 7.9405 8.0573 8.0573 8.7079 8.7079 9.7179 9.7179 9.9921 9.9921 10.0763 10.0763 10.2176 10.2176 k = 0.2500 0.1443-0.0000 ( 6494 PWs) bands (ev): -2.8365 -2.8365 -2.5807 -2.5807 -1.9750 -1.9750 -1.6373 -1.6373 4.1109 4.1109 4.5612 4.5612 4.7999 4.7999 5.2087 5.2087 5.9734 5.9734 6.0070 6.0070 6.3495 6.3495 6.4513 6.4513 6.5025 6.5025 7.0111 7.0111 7.1368 7.1368 7.9244 7.9244 8.0153 8.0153 8.6641 8.6641 9.7202 9.7202 10.0383 10.0383 10.1269 10.1269 10.2526 10.2526 k = 0.2604 0.1504-0.0000 ( 6490 PWs) bands (ev): -2.7906 -2.7906 -2.5517 -2.5517 -1.9450 -1.9450 -1.6350 -1.6350 4.1535 4.1535 4.5381 4.5381 4.7674 4.7674 5.1412 5.1412 5.9181 5.9181 5.9689 5.9689 6.3380 6.3380 6.4314 6.4314 6.4560 6.4560 6.9816 6.9816 7.1237 7.1237 7.9104 7.9104 7.9724 7.9724 8.6228 8.6228 9.7226 9.7226 10.0768 10.0768 10.1898 10.1898 10.2909 10.2909 k = 0.2708 0.1564-0.0000 ( 6494 PWs) bands (ev): -2.7446 -2.7446 -2.5227 -2.5227 -1.9149 -1.9149 -1.6318 -1.6318 4.1788 4.1788 4.5348 4.5348 4.7277 4.7277 5.0740 5.0740 5.8361 5.8361 5.9622 5.9622 6.3258 6.3258 6.3971 6.3971 6.4269 6.4269 6.9556 6.9556 7.1115 7.1115 7.8962 7.8962 7.9313 7.9313 8.5842 8.5842 9.7248 9.7248 10.1127 10.1127 10.2596 10.2596 10.3322 10.3322 k = 0.2812 0.1624-0.0000 ( 6492 PWs) bands (ev): -2.6988 -2.6988 -2.4937 -2.4937 -1.8849 -1.8849 -1.6273 -1.6273 4.1829 4.1829 4.5549 4.5549 4.6787 4.6787 5.0106 5.0106 5.7604 5.7604 5.9539 5.9539 6.3111 6.3111 6.3500 6.3500 6.4160 6.4160 6.9321 6.9321 7.1003 7.1003 7.8694 7.8694 7.9046 7.9046 8.5483 8.5483 9.7264 9.7264 10.1487 10.1487 10.3331 10.3331 10.3766 10.3766 k = 0.2917 0.1684-0.0000 ( 6496 PWs) bands (ev): -2.6535 -2.6535 -2.4649 -2.4649 -1.8552 -1.8552 -1.6216 -1.6216 4.1689 4.1689 4.5887 4.5887 4.6249 4.6249 4.9543 4.9543 5.6907 5.6907 5.9441 5.9441 6.2810 6.2810 6.3172 6.3172 6.4093 6.4093 6.9102 6.9102 7.0901 7.0901 7.8274 7.8274 7.8950 7.8950 8.5153 8.5153 9.7270 9.7270 10.1858 10.1858 10.4087 10.4087 10.4239 10.4239 k = 0.3021 0.1744-0.0000 ( 6502 PWs) bands (ev): -2.6091 -2.6091 -2.4364 -2.4364 -1.8258 -1.8258 -1.6144 -1.6144 4.1436 4.1436 4.5398 4.5398 4.6554 4.6554 4.9067 4.9067 5.6266 5.6266 5.9329 5.9329 6.2336 6.2336 6.3028 6.3028 6.4050 6.4050 6.8894 6.8894 7.0808 7.0808 7.7821 7.7821 7.8908 7.8908 8.4851 8.4851 9.7267 9.7267 10.2242 10.2242 10.4723 10.4723 10.4872 10.4872 k = 0.3125 0.1804-0.0000 ( 6506 PWs) bands (ev): -2.5658 -2.5658 -2.4084 -2.4084 -1.7970 -1.7970 -1.6057 -1.6057 4.1125 4.1125 4.4583 4.4583 4.7163 4.7163 4.8673 4.8673 5.5672 5.5672 5.9206 5.9206 6.1838 6.1838 6.2925 6.2925 6.4025 6.4025 6.8693 6.8693 7.0724 7.0724 7.7363 7.7363 7.8894 7.8894 8.4577 8.4577 9.7253 9.7253 10.2638 10.2638 10.5244 10.5244 10.5652 10.5652 k = 0.3229 0.1864-0.0000 ( 6504 PWs) bands (ev): -2.5240 -2.5240 -2.3809 -2.3809 -1.7689 -1.7689 -1.5952 -1.5952 4.0790 4.0790 4.3694 4.3694 4.7820 4.7820 4.8345 4.8345 5.5122 5.5122 5.9073 5.9073 6.1351 6.1351 6.2833 6.2833 6.4017 6.4017 6.8500 6.8500 7.0647 7.0647 7.6907 7.6907 7.8902 7.8902 8.4331 8.4331 9.7229 9.7229 10.3044 10.3044 10.5783 10.5783 10.6439 10.6439 k = 0.3333 0.1925-0.0000 ( 6516 PWs) bands (ev): -2.4841 -2.4841 -2.3541 -2.3541 -1.7414 -1.7414 -1.5831 -1.5831 4.0448 4.0448 4.2765 4.2765 4.8066 4.8066 4.8494 4.8494 5.4609 5.4609 5.8932 5.8932 6.0883 6.0883 6.2746 6.2746 6.4021 6.4021 6.8315 6.8315 7.0577 7.0577 7.6457 7.6457 7.8929 7.8929 8.4110 8.4110 9.7197 9.7197 10.3457 10.3457 10.6338 10.6338 10.7226 10.7226 k = 0.3438 0.1985-0.0000 ( 6516 PWs) bands (ev): -2.4463 -2.4463 -2.3281 -2.3281 -1.7148 -1.7148 -1.5693 -1.5693 4.0111 4.0111 4.1824 4.1824 4.7823 4.7823 4.9167 4.9167 5.4131 5.4131 5.8786 5.8786 6.0440 6.0440 6.2663 6.2663 6.4038 6.4038 6.8140 6.8140 7.0513 7.0513 7.6017 7.6017 7.8972 7.8972 8.3913 8.3913 9.7158 9.7158 10.3874 10.3874 10.6907 10.6907 10.8008 10.8008 k = 0.3542 0.2045-0.0000 ( 6508 PWs) bands (ev): -2.4110 -2.4110 -2.3031 -2.3031 -1.6890 -1.6890 -1.5540 -1.5540 3.9783 3.9783 4.0887 4.0887 4.7609 4.7609 4.9829 4.9829 5.3685 5.3685 5.8636 5.8636 6.0023 6.0023 6.2582 6.2582 6.4064 6.4064 6.7977 6.7977 7.0454 7.0454 7.5587 7.5587 7.9029 7.9029 8.3738 8.3738 9.7116 9.7116 10.4289 10.4289 10.7485 10.7485 10.8777 10.8777 k = 0.3646 0.2105-0.0000 ( 6520 PWs) bands (ev): -2.3784 -2.3784 -2.2791 -2.2791 -1.6640 -1.6640 -1.5374 -1.5374 3.9465 3.9465 3.9975 3.9975 4.7418 4.7418 5.0469 5.0469 5.3268 5.3268 5.8484 5.8484 5.9637 5.9637 6.2504 6.2504 6.4098 6.4098 6.7828 6.7828 7.0398 7.0398 7.5171 7.5171 7.9098 7.9098 8.3583 8.3583 9.7072 9.7072 10.4699 10.4699 10.8068 10.8068 10.9528 10.9528 k = 0.3750 0.2165-0.0000 ( 6514 PWs) bands (ev): -2.3485 -2.3485 -2.2564 -2.2564 -1.6398 -1.6398 -1.5198 -1.5198 3.9024 3.9024 3.9234 3.9234 4.7247 4.7247 5.1078 5.1078 5.2881 5.2881 5.8331 5.8331 5.9284 5.9284 6.2430 6.2430 6.4140 6.4140 6.7697 6.7697 7.0346 7.0346 7.4771 7.4771 7.9176 7.9176 8.3445 8.3445 9.7029 9.7029 10.5099 10.5099 10.8653 10.8653 11.0247 11.0247 k = 0.3854 0.2225-0.0000 ( 6508 PWs) bands (ev): -2.3217 -2.3217 -2.2350 -2.2350 -1.6164 -1.6164 -1.5016 -1.5016 3.8208 3.8208 3.8927 3.8927 4.7094 4.7094 5.1645 5.1645 5.2526 5.2526 5.8179 5.8179 5.8965 5.8965 6.2358 6.2358 6.4187 6.4187 6.7586 6.7586 7.0298 7.0298 7.4388 7.4388 7.9260 7.9260 8.3323 8.3323 9.6988 9.6988 10.5483 10.5483 10.9232 10.9232 11.0891 11.0892 k = 0.3958 0.2285-0.0000 ( 6512 PWs) bands (ev): -2.2978 -2.2978 -2.2150 -2.2150 -1.5940 -1.5940 -1.4831 -1.4831 3.7408 3.7408 3.8671 3.8671 4.6958 4.6958 5.2072 5.2072 5.2296 5.2296 5.8028 5.8028 5.8683 5.8683 6.2291 6.2291 6.4238 6.4238 6.7497 6.7497 7.0252 7.0252 7.4025 7.4025 7.9349 7.9349 8.3214 8.3214 9.6951 9.6951 10.5846 10.5846 10.9800 10.9800 11.1224 11.1224 k = 0.4062 0.2345-0.0000 ( 6520 PWs) bands (ev): -2.2768 -2.2768 -2.1966 -2.1966 -1.5728 -1.5728 -1.4647 -1.4647 3.6660 3.6660 3.8441 3.8441 4.6838 4.6838 5.1855 5.1855 5.2686 5.2686 5.7880 5.7880 5.8440 5.8440 6.2228 6.2228 6.4293 6.4293 6.7430 6.7430 7.0210 7.0210 7.3684 7.3684 7.9438 7.9438 8.3118 8.3118 9.6919 9.6919 10.6186 10.6186 11.0348 11.0348 11.1343 11.1343 k = 0.4167 0.2406-0.0000 ( 6518 PWs) bands (ev): -2.2586 -2.2586 -2.1798 -2.1798 -1.5529 -1.5529 -1.4468 -1.4468 3.5971 3.5971 3.8234 3.8234 4.6733 4.6733 5.1583 5.1583 5.3106 5.3106 5.7738 5.7738 5.8234 5.8234 6.2170 6.2170 6.4349 6.4349 6.7385 6.7385 7.0171 7.0171 7.3367 7.3367 7.9527 7.9527 8.3034 8.3034 9.6893 9.6893 10.6497 10.6497 11.0859 11.0859 11.1436 11.1436 k = 0.4271 0.2466-0.0000 ( 6522 PWs) bands (ev): -2.2431 -2.2431 -2.1648 -2.1648 -1.5347 -1.5347 -1.4297 -1.4297 3.5349 3.5349 3.8051 3.8051 4.6642 4.6642 5.1336 5.1336 5.3473 5.3473 5.7607 5.7607 5.8062 5.8062 6.2118 6.2118 6.4405 6.4405 6.7360 6.7360 7.0135 7.0135 7.3078 7.3078 7.9612 7.9612 8.2959 8.2959 9.6872 9.6872 10.6777 10.6777 11.1259 11.1259 11.1596 11.1596 k = 0.4375 0.2526-0.0000 ( 6518 PWs) bands (ev): -2.2301 -2.2301 -2.1516 -2.1516 -1.5184 -1.5184 -1.4138 -1.4138 3.4797 3.4797 3.7891 3.7891 4.6565 4.6565 5.1118 5.1118 5.3782 5.3782 5.7492 5.7492 5.7920 5.7920 6.2071 6.2071 6.4460 6.4460 6.7353 6.7353 7.0103 7.0103 7.2818 7.2818 7.9691 7.9691 8.2894 8.2894 9.6855 9.6855 10.7022 10.7022 11.1418 11.1418 11.1949 11.1949 k = 0.4479 0.2586-0.0000 ( 6514 PWs) bands (ev): -2.2195 -2.2195 -2.1402 -2.1402 -1.5042 -1.5042 -1.3995 -1.3995 3.4322 3.4322 3.7756 3.7756 4.6502 4.6502 5.0930 5.0930 5.4033 5.4033 5.7398 5.7398 5.7804 5.7804 6.2032 6.2032 6.4511 6.4511 6.7360 6.7360 7.0076 7.0076 7.2592 7.2592 7.9762 7.9762 8.2838 8.2838 9.6844 9.6844 10.7231 10.7231 11.1479 11.1479 11.2347 11.2347 k = 0.4583 0.2646-0.0000 ( 6512 PWs) bands (ev): -2.2110 -2.2110 -2.1309 -2.1309 -1.4924 -1.4924 -1.3872 -1.3872 3.3927 3.3927 3.7645 3.7645 4.6451 4.6451 5.0774 5.0774 5.4229 5.4229 5.7326 5.7326 5.7711 5.7711 6.1999 6.1999 6.4556 6.4556 6.7374 6.7374 7.0053 7.0053 7.2401 7.2401 7.9823 7.9823 8.2791 8.2791 9.6835 9.6835 10.7403 10.7403 11.1516 11.1516 11.2708 11.2708 k = 0.4688 0.2706-0.0000 ( 6508 PWs) bands (ev): -2.2046 -2.2046 -2.1236 -2.1236 -1.4830 -1.4830 -1.3772 -1.3772 3.3615 3.3615 3.7559 3.7559 4.6412 4.6412 5.0651 5.0651 5.4372 5.4372 5.7277 5.7277 5.7637 5.7637 6.1973 6.1973 6.4594 6.4594 6.7393 6.7393 7.0035 7.0035 7.2249 7.2249 7.9872 7.9872 8.2755 8.2755 9.6830 9.6830 10.7537 10.7537 11.1541 11.1541 11.3010 11.3010 k = 0.4792 0.2766-0.0000 ( 6518 PWs) bands (ev): -2.2001 -2.2001 -2.1183 -2.1183 -1.4763 -1.4763 -1.3698 -1.3698 3.3391 3.3391 3.7497 3.7497 4.6385 4.6385 5.0563 5.0563 5.4470 5.4470 5.7246 5.7246 5.7584 5.7584 6.1954 6.1954 6.4623 6.4623 6.7410 6.7410 7.0022 7.0022 7.2138 7.2138 7.9908 7.9908 8.2729 8.2729 9.6827 9.6827 10.7633 10.7633 11.1558 11.1558 11.3239 11.3239 k = 0.4896 0.2827-0.0000 ( 6526 PWs) bands (ev): -2.1974 -2.1974 -2.1151 -2.1151 -1.4722 -1.4722 -1.3652 -1.3652 3.3256 3.3256 3.7460 3.7460 4.6369 4.6369 5.0509 5.0509 5.4525 5.4525 5.7230 5.7230 5.7551 5.7551 6.1943 6.1943 6.4641 6.4641 6.7422 6.7422 7.0014 7.0014 7.2071 7.2071 7.9929 7.9929 8.2712 8.2712 9.6825 9.6825 10.7690 10.7690 11.1568 11.1568 11.3383 11.3383 k = 0.5000 0.2887-0.0000 ( 6534 PWs) bands (ev): -2.1966 -2.1966 -2.1141 -2.1141 -1.4709 -1.4709 -1.3637 -1.3637 3.3210 3.3210 3.7448 3.7448 4.6363 4.6363 5.0492 5.0492 5.4544 5.4544 5.7225 5.7225 5.7540 5.7540 6.1939 6.1939 6.4647 6.4647 6.7426 6.7426 7.0011 7.0011 7.2049 7.2049 7.9937 7.9937 8.2707 8.2707 9.6824 9.6824 10.7710 10.7710 11.1572 11.1572 11.3432 11.3432 k = 0.5000 0.2887-0.0000 ( 6534 PWs) bands (ev): -2.1966 -2.1966 -2.1141 -2.1141 -1.4709 -1.4709 -1.3637 -1.3637 3.3210 3.3210 3.7448 3.7448 4.6363 4.6363 5.0492 5.0492 5.4544 5.4544 5.7225 5.7225 5.7540 5.7540 6.1939 6.1939 6.4647 6.4647 6.7426 6.7426 7.0011 7.0011 7.2049 7.2049 7.9937 7.9937 8.2707 8.2707 9.6824 9.6824 10.7710 10.7710 11.1572 11.1572 11.3432 11.3432 k = 0.4940 0.2990-0.0000 ( 6522 PWs) bands (ev): -2.1960 -2.1960 -2.1138 -2.1138 -1.4705 -1.4705 -1.3637 -1.3637 3.3225 3.3225 3.7462 3.7462 4.6364 4.6364 5.0491 5.0491 5.4551 5.4551 5.7230 5.7230 5.7538 5.7538 6.1899 6.1899 6.4630 6.4630 6.7406 6.7406 6.9980 6.9980 7.1936 7.1936 8.0033 8.0033 8.2744 8.2744 9.6881 9.6881 10.7653 10.7653 11.1660 11.1660 11.3400 11.3400 k = 0.4881 0.3093-0.0000 ( 6506 PWs) bands (ev): -2.1943 -2.1943 -2.1128 -2.1128 -1.4694 -1.4694 -1.3638 -1.3638 3.3271 3.3271 3.7506 3.7506 4.6366 4.6366 5.0488 5.0488 5.4574 5.4574 5.7241 5.7241 5.7531 5.7531 6.1779 6.1779 6.4578 6.4578 6.7347 6.7347 6.9887 6.9887 7.1612 7.1612 8.0307 8.0307 8.2855 8.2855 9.7051 9.7051 10.7497 10.7497 11.1910 11.1910 11.3305 11.3305 k = 0.4821 0.3196-0.0000 ( 6494 PWs) bands (ev): -2.1914 -2.1914 -2.1113 -2.1113 -1.4676 -1.4676 -1.3640 -1.3640 3.3346 3.3346 3.7578 3.7578 4.6368 4.6368 5.0483 5.0483 5.4612 5.4612 5.7260 5.7260 5.7520 5.7520 6.1583 6.1583 6.4492 6.4492 6.7249 6.7249 6.9734 6.9734 7.1118 7.1118 8.0724 8.0724 8.3037 8.3037 9.7328 9.7328 10.7274 10.7274 11.2283 11.2283 11.3158 11.3158 k = 0.4762 0.3299-0.0000 ( 6478 PWs) bands (ev): -2.1875 -2.1875 -2.1092 -2.1092 -1.4650 -1.4650 -1.3642 -1.3642 3.3451 3.3451 3.7679 3.7679 4.6372 4.6372 5.0475 5.0475 5.4665 5.4665 5.7286 5.7286 5.7502 5.7502 6.1315 6.1315 6.4375 6.4375 6.7112 6.7112 6.9524 6.9524 7.0501 7.0501 8.1245 8.1245 8.3283 8.3283 9.7705 9.7705 10.7016 10.7016 11.2705 11.2705 11.3006 11.3006 k = 0.4702 0.3402-0.0000 ( 6488 PWs) bands (ev): -2.1825 -2.1825 -2.1066 -2.1066 -1.4618 -1.4618 -1.3644 -1.3644 3.3586 3.3586 3.7808 3.7808 4.6377 4.6377 5.0465 5.0465 5.4732 5.4732 5.7315 5.7315 5.7478 5.7478 6.0984 6.0984 6.4226 6.4226 6.6936 6.6936 6.9242 6.9242 6.9821 6.9821 8.1838 8.1838 8.3589 8.3589 9.8172 9.8172 10.6745 10.6745 11.2665 11.2665 11.3339 11.3339 k = 0.4643 0.3505-0.0000 ( 6482 PWs) bands (ev): -2.1765 -2.1765 -2.1034 -2.1034 -1.4580 -1.4580 -1.3646 -1.3646 3.3750 3.3750 3.7965 3.7965 4.6382 4.6382 5.0451 5.0451 5.4814 5.4814 5.7346 5.7346 5.7444 5.7444 6.0597 6.0597 6.4048 6.4048 6.6719 6.6719 6.8786 6.8786 6.9222 6.9222 8.2482 8.2482 8.3946 8.3946 9.8716 9.8716 10.6475 10.6475 11.2405 11.2405 11.3895 11.3895 k = 0.4583 0.3608-0.0000 ( 6482 PWs) bands (ev): -2.1695 -2.1695 -2.0997 -2.0997 -1.4535 -1.4535 -1.3648 -1.3648 3.3944 3.3944 3.8149 3.8149 4.6387 4.6387 5.0434 5.0434 5.4909 5.4909 5.7372 5.7372 5.7399 5.7399 6.0169 6.0169 6.3843 6.3843 6.6452 6.6452 6.8079 6.8079 6.8825 6.8825 8.3162 8.3162 8.4348 8.4348 9.9325 9.9325 10.6216 10.6216 11.2116 11.2116 11.4301 11.4301 k = 0.4524 0.3712-0.0000 ( 6474 PWs) bands (ev): -2.1617 -2.1617 -2.0955 -2.0955 -1.4484 -1.4484 -1.3650 -1.3650 3.4166 3.4166 3.8360 3.8360 4.6392 4.6392 5.0411 5.0411 5.5017 5.5017 5.7339 5.7339 5.7383 5.7383 5.9716 5.9716 6.3613 6.3613 6.6114 6.6114 6.7322 6.7322 6.8478 6.8478 8.3868 8.3868 8.4787 8.4787 9.9984 9.9984 10.5972 10.5972 11.1811 11.1811 11.4193 11.4193 k = 0.4464 0.3815-0.0000 ( 6484 PWs) bands (ev): -2.1531 -2.1531 -2.0909 -2.0909 -1.4429 -1.4429 -1.3650 -1.3650 3.4417 3.4417 3.8596 3.8596 4.6397 4.6397 5.0382 5.0382 5.5136 5.5136 5.7256 5.7256 5.7355 5.7355 5.9268 5.9268 6.3361 6.3361 6.5649 6.5649 6.6647 6.6647 6.8133 6.8133 8.4596 8.4596 8.5257 8.5257 10.0677 10.0677 10.5746 10.5746 11.1500 11.1500 11.4027 11.4028 k = 0.4405 0.3918-0.0000 ( 6482 PWs) bands (ev): -2.1439 -2.1439 -2.0859 -2.0859 -1.4368 -1.4368 -1.3649 -1.3649 3.4695 3.4695 3.8858 3.8858 4.6400 4.6400 5.0347 5.0347 5.5266 5.5266 5.7145 5.7145 5.7245 5.7245 5.8877 5.8877 6.3092 6.3092 6.5020 6.5020 6.6125 6.6125 6.7785 6.7785 8.5342 8.5342 8.5751 8.5751 10.1388 10.1388 10.5540 10.5540 11.1189 11.1189 11.3767 11.3800 k = 0.4345 0.4021-0.0000 ( 6482 PWs) bands (ev): -2.1341 -2.1341 -2.0805 -2.0805 -1.4304 -1.4304 -1.3647 -1.3647 3.5000 3.5000 3.9143 3.9143 4.6401 4.6401 5.0304 5.0304 5.5402 5.5402 5.6987 5.6987 5.6996 5.6996 5.8610 5.8610 6.2810 6.2810 6.4299 6.4299 6.5711 6.5711 6.7433 6.7433 8.6102 8.6102 8.6266 8.6266 10.2098 10.2098 10.5353 10.5353 11.0882 11.0882 11.3223 11.3224 k = 0.4286 0.4124-0.0000 ( 6486 PWs) bands (ev): -2.1238 -2.1238 -2.0749 -2.0749 -1.4237 -1.4237 -1.3642 -1.3642 3.5332 3.5332 3.9452 3.9452 4.6400 4.6400 5.0252 5.0252 5.5539 5.5539 5.6570 5.6570 5.6795 5.6795 5.8490 5.8490 6.2519 6.2519 6.3581 6.3581 6.5337 6.5337 6.7079 6.7079 8.6787 8.6787 8.6886 8.6886 10.2792 10.2792 10.5186 10.5186 11.0583 11.0583 11.2705 11.2705 k = 0.4226 0.4227-0.0000 ( 6494 PWs) bands (ev): -2.1133 -2.1133 -2.0690 -2.0690 -1.4167 -1.4167 -1.3634 -1.3634 3.5689 3.5689 3.9784 3.9784 4.6395 4.6395 5.0191 5.0191 5.5658 5.5658 5.6036 5.6036 5.6548 5.6548 5.8475 5.8475 6.2225 6.2225 6.2923 6.2923 6.4976 6.4976 6.6724 6.6724 8.7328 8.7328 8.7675 8.7675 10.3450 10.3450 10.5040 10.5040 11.0294 11.0294 11.2152 11.2152 k = 0.4167 0.4330-0.0000 ( 6510 PWs) bands (ev): -2.1025 -2.1025 -2.0629 -2.0629 -1.4096 -1.4096 -1.3624 -1.3624 3.6071 3.6071 4.0136 4.0136 4.6383 4.6383 5.0120 5.0120 5.5433 5.5433 5.5684 5.5684 5.6317 5.6317 5.8517 5.8517 6.1932 6.1932 6.2361 6.2361 6.4619 6.4619 6.6368 6.6368 8.7871 8.7871 8.8481 8.8481 10.4052 10.4052 10.4919 10.4919 11.0016 11.0016 11.1573 11.1573 k = 0.4107 0.4433-0.0000 ( 6498 PWs) bands (ev): -2.0918 -2.0918 -2.0568 -2.0568 -1.4025 -1.4025 -1.3610 -1.3610 3.6477 3.6477 4.0508 4.0508 4.6364 4.6364 5.0038 5.0038 5.4799 5.4799 5.5422 5.5422 5.6280 5.6280 5.8593 5.8593 6.1646 6.1646 6.1914 6.1914 6.4264 6.4264 6.6012 6.6012 8.8416 8.8416 8.9301 8.9301 10.4541 10.4541 10.4865 10.4865 10.9749 10.9749 11.0978 11.0978 k = 0.4048 0.4536-0.0000 ( 6506 PWs) bands (ev): -2.0811 -2.0811 -2.0506 -2.0506 -1.3954 -1.3954 -1.3591 -1.3591 3.6905 3.6905 4.0899 4.0899 4.6333 4.6333 4.9945 4.9945 5.4145 5.4145 5.4927 5.4927 5.6396 5.6396 5.8688 5.8688 6.1386 6.1386 6.1571 6.1571 6.3911 6.3911 6.5655 6.5655 8.8959 8.8959 9.0134 9.0134 10.4634 10.4634 10.5150 10.5150 10.9484 10.9484 11.0385 11.0385 k = 0.3988 0.4639-0.0000 ( 6496 PWs) bands (ev): -2.0708 -2.0708 -2.0445 -2.0445 -1.3885 -1.3885 -1.3568 -1.3568 3.7354 3.7354 4.1308 4.1308 4.6287 4.6287 4.9841 4.9841 5.3480 5.3480 5.4326 5.4326 5.6555 5.6555 5.8796 5.8796 6.1177 6.1177 6.1301 6.1301 6.3562 6.3562 6.5299 6.5299 8.9495 8.9495 9.0980 9.0980 10.4569 10.4569 10.5526 10.5526 10.9193 10.9193 10.9841 10.9841 k = 0.3929 0.4743-0.0000 ( 6496 PWs) bands (ev): -2.0608 -2.0608 -2.0384 -2.0384 -1.3819 -1.3819 -1.3541 -1.3541 3.7823 3.7823 4.1733 4.1733 4.6219 4.6219 4.9727 4.9727 5.2812 5.2812 5.3672 5.3672 5.6725 5.6725 5.8914 5.8914 6.1024 6.1024 6.1090 6.1090 6.3220 6.3220 6.4943 6.4943 9.0020 9.0020 9.1838 9.1838 10.4501 10.4501 10.5819 10.5819 10.8817 10.8817 10.9429 10.9429 k = 0.3869 0.4846-0.0000 ( 6488 PWs) bands (ev): -2.0513 -2.0513 -2.0326 -2.0326 -1.3757 -1.3757 -1.3509 -1.3509 3.8309 3.8309 4.2172 4.2172 4.6123 4.6123 4.9605 4.9605 5.2145 5.2145 5.3006 5.3006 5.6897 5.6897 5.9040 5.9040 6.0866 6.0866 6.0980 6.0980 6.2887 6.2887 6.4588 6.4588 9.0528 9.0528 9.2707 9.2707 10.4438 10.4438 10.5981 10.5981 10.8390 10.8390 10.9169 10.9169 k = 0.3810 0.4949-0.0000 ( 6498 PWs) bands (ev): -2.0425 -2.0425 -2.0270 -2.0270 -1.3700 -1.3700 -1.3472 -1.3472 3.8812 3.8812 4.2626 4.2626 4.5987 4.5987 4.9477 4.9477 5.1483 5.1483 5.2359 5.2359 5.7065 5.7065 5.9172 5.9172 6.0715 6.0715 6.0946 6.0946 6.2566 6.2566 6.4237 6.4237 9.1013 9.1013 9.3585 9.3585 10.4378 10.4378 10.5937 10.5937 10.8072 10.8072 10.8995 10.8995 k = 0.3750 0.5052-0.0000 ( 6494 PWs) bands (ev): -2.0345 -2.0345 -2.0218 -2.0218 -1.3649 -1.3649 -1.3433 -1.3433 3.9327 3.9327 4.3092 4.3092 4.5803 4.5803 4.9344 4.9344 5.0829 5.0829 5.1760 5.1760 5.7224 5.7224 5.9310 5.9310 6.0594 6.0594 6.0953 6.0953 6.2262 6.2262 6.3892 6.3892 9.1467 9.1467 9.4469 9.4469 10.4313 10.4313 10.5639 10.5639 10.7970 10.7970 10.8869 10.8869 k = 0.3690 0.5155-0.0000 ( 6494 PWs) bands (ev): -2.0274 -2.0274 -2.0170 -2.0170 -1.3603 -1.3603 -1.3393 -1.3393 3.9853 3.9853 4.3570 4.3570 4.5558 4.5558 4.9209 4.9209 5.0187 5.0187 5.1235 5.1235 5.7370 5.7370 5.9453 5.9453 6.0502 6.0502 6.0987 6.0987 6.1978 6.1978 6.3556 6.3556 9.1882 9.1882 9.5358 9.5358 10.4210 10.4210 10.5177 10.5177 10.8047 10.8047 10.8783 10.8783 k = 0.3631 0.5258-0.0000 ( 6500 PWs) bands (ev): -2.0212 -2.0212 -2.0128 -2.0128 -1.3562 -1.3562 -1.3353 -1.3353 4.0387 4.0387 4.4056 4.4056 4.5248 4.5248 4.9076 4.9076 4.9561 4.9561 5.0800 5.0800 5.7500 5.7500 5.9601 5.9601 6.0441 6.0441 6.1030 6.1030 6.1726 6.1726 6.3233 6.3233 9.2249 9.2249 9.6247 9.6247 10.3960 10.3960 10.4756 10.4756 10.8217 10.8217 10.8740 10.8740 k = 0.3571 0.5361-0.0000 ( 6496 PWs) bands (ev): -2.0161 -2.0161 -2.0091 -2.0091 -1.3527 -1.3527 -1.3317 -1.3317 4.0923 4.0923 4.4548 4.4548 4.4877 4.4877 4.8887 4.8887 4.9015 4.9015 5.0463 5.0463 5.7609 5.7609 5.9754 5.9754 6.0406 6.0406 6.1050 6.1050 6.1531 6.1531 6.2930 6.2930 9.2560 9.2560 9.7130 9.7130 10.3441 10.3441 10.4554 10.4554 10.8409 10.8409 10.8762 10.8762 k = 0.3512 0.5464-0.0000 ( 6490 PWs) bands (ev): -2.0120 -2.0120 -2.0061 -2.0061 -1.3497 -1.3497 -1.3286 -1.3286 4.1457 4.1457 4.4443 4.4443 4.5056 4.5056 4.8337 4.8337 4.8865 4.8865 5.0222 5.0222 5.7694 5.7694 5.9911 5.9911 6.0393 6.0393 6.0986 6.0986 6.1449 6.1449 6.2656 6.2656 9.2807 9.2807 9.8002 9.8002 10.2769 10.2769 10.4483 10.4483 10.8544 10.8544 10.8900 10.8901 k = 0.3452 0.5567-0.0000 ( 6486 PWs) bands (ev): -2.0091 -2.0091 -2.0039 -2.0039 -1.3475 -1.3475 -1.3262 -1.3262 4.1982 4.1982 4.3982 4.3982 4.5557 4.5557 4.7771 4.7771 4.8776 4.8776 5.0065 5.0065 5.7755 5.7755 6.0070 6.0070 6.0397 6.0397 6.0839 6.0839 6.1468 6.1468 6.2428 6.2428 9.2985 9.2985 9.8849 9.8849 10.2050 10.2050 10.4455 10.4455 10.8626 10.8626 10.9072 10.9075 k = 0.3393 0.5670-0.0000 ( 6486 PWs) bands (ev): -2.0073 -2.0073 -2.0025 -2.0025 -1.3460 -1.3460 -1.3246 -1.3246 4.2483 4.2483 4.3510 4.3510 4.6045 4.6045 4.7243 4.7243 4.8718 4.8718 4.9981 4.9981 5.7791 5.7791 6.0227 6.0227 6.0403 6.0403 6.0680 6.0680 6.1508 6.1508 6.2272 6.2272 9.3090 9.3090 9.9646 9.9646 10.1332 10.1332 10.4444 10.4444 10.8697 10.8697 10.9230 10.9230 k = 0.3333 0.5774-0.0000 ( 6486 PWs) bands (ev): -2.0067 -2.0067 -2.0020 -2.0020 -1.3455 -1.3455 -1.3241 -1.3241 4.2841 4.2841 4.3162 4.3162 4.6362 4.6362 4.6913 4.6913 4.8697 4.8697 4.9955 4.9955 5.7802 5.7802 6.0345 6.0345 6.0374 6.0374 6.0596 6.0596 6.1522 6.1522 6.2217 6.2217 9.3125 9.3125 10.0167 10.0167 10.0840 10.0840 10.4442 10.4442 10.8736 10.8736 10.9438 10.9442 k = 0.3333 0.5774-0.0000 ( 6486 PWs) bands (ev): -2.0067 -2.0067 -2.0020 -2.0020 -1.3455 -1.3455 -1.3241 -1.3241 4.2841 4.2841 4.3162 4.3162 4.6362 4.6362 4.6913 4.6913 4.8697 4.8697 4.9955 4.9955 5.7802 5.7802 6.0345 6.0345 6.0374 6.0374 6.0596 6.0596 6.1522 6.1522 6.2217 6.2217 9.3125 9.3125 10.0167 10.0167 10.0840 10.0840 10.4442 10.4442 10.8736 10.8736 10.9438 10.9443 k = 0.3274 0.5670-0.0000 ( 6478 PWs) bands (ev): -2.0073 -2.0073 -2.0025 -2.0025 -1.3461 -1.3461 -1.3247 -1.3247 4.2507 4.2507 4.3488 4.3488 4.6054 4.6054 4.7235 4.7235 4.8721 4.8721 4.9978 4.9978 5.7792 5.7792 6.0222 6.0222 6.0404 6.0404 6.0680 6.0680 6.1520 6.1520 6.2263 6.2263 9.3092 9.3092 9.9673 9.9673 10.1299 10.1299 10.4443 10.4443 10.8658 10.8658 10.9163 10.9163 k = 0.3214 0.5567-0.0000 ( 6478 PWs) bands (ev): -2.0091 -2.0091 -2.0040 -2.0040 -1.3478 -1.3478 -1.3265 -1.3265 4.2083 4.2083 4.3892 4.3892 4.5595 4.5595 4.7735 4.7735 4.8800 4.8800 5.0039 5.0039 5.7764 5.7764 6.0051 6.0051 6.0375 6.0375 6.0847 6.0847 6.1544 6.1544 6.2373 6.2373 9.3001 9.3001 9.8955 9.8955 10.1895 10.1895 10.4443 10.4443 10.8399 10.8399 10.8898 10.8898 k = 0.3155 0.5464-0.0000 ( 6492 PWs) bands (ev): -2.0121 -2.0121 -2.0067 -2.0067 -1.3509 -1.3509 -1.3298 -1.3298 4.1691 4.1691 4.4253 4.4253 4.5142 4.5142 4.8255 4.8255 4.8942 4.8942 5.0133 5.0133 5.7721 5.7721 5.9867 5.9867 6.0313 6.0313 6.1038 6.1038 6.1618 6.1618 6.2518 6.2518 9.2859 9.2859 9.8226 9.8226 10.2381 10.2381 10.4437 10.4437 10.8081 10.8081 10.8705 10.8705 k = 0.3095 0.5361-0.0000 ( 6504 PWs) bands (ev): -2.0163 -2.0163 -2.0106 -2.0106 -1.3554 -1.3554 -1.3345 -1.3345 4.1345 4.1345 4.4552 4.4552 4.4718 4.4718 4.8776 4.8776 4.9156 4.9156 5.0256 5.0256 5.7667 5.7667 5.9674 5.9674 6.0236 6.0236 6.1241 6.1241 6.1741 6.1741 6.2685 6.2685 9.2678 9.2678 9.7506 9.7506 10.2697 10.2697 10.4414 10.4414 10.7840 10.7840 10.8564 10.8564 k = 0.3036 0.5258-0.0000 ( 6508 PWs) bands (ev): -2.0218 -2.0218 -2.0156 -2.0156 -1.3614 -1.3614 -1.3408 -1.3408 4.1053 4.1053 4.4299 4.4299 4.4816 4.4816 4.9264 4.9264 4.9468 4.9468 5.0402 5.0402 5.7600 5.7600 5.9472 5.9472 6.0164 6.0164 6.1454 6.1454 6.1903 6.1903 6.2867 6.2867 9.2467 9.2467 9.6802 9.6802 10.2804 10.2804 10.4360 10.4360 10.7743 10.7743 10.8473 10.8473 k = 0.2976 0.5155-0.0000 ( 6508 PWs) bands (ev): -2.0285 -2.0285 -2.0220 -2.0220 -1.3689 -1.3689 -1.3486 -1.3486 4.0821 4.0821 4.3922 4.3922 4.5013 4.5013 4.9663 4.9663 4.9924 4.9924 5.0570 5.0570 5.7518 5.7518 5.9266 5.9266 6.0109 6.0109 6.1676 6.1676 6.2097 6.2097 6.3060 6.3060 9.2235 9.2235 9.6117 9.6117 10.2694 10.2694 10.4269 10.4269 10.7802 10.7802 10.8435 10.8435 k = 0.2917 0.5052-0.0000 ( 6506 PWs) bands (ev): -2.0366 -2.0366 -2.0297 -2.0297 -1.3780 -1.3780 -1.3581 -1.3581 4.0651 4.0651 4.3574 4.3574 4.5169 4.5169 5.0041 5.0041 5.0442 5.0442 5.0761 5.0761 5.7410 5.7410 5.9067 5.9067 6.0080 6.0080 6.1906 6.1906 6.2316 6.2316 6.3264 6.3264 9.1991 9.1991 9.5457 9.5457 10.2397 10.2397 10.4144 10.4144 10.7976 10.7976 10.8458 10.8458 k = 0.2857 0.4949-0.0000 ( 6506 PWs) bands (ev): -2.0461 -2.0461 -2.0387 -2.0387 -1.3887 -1.3887 -1.3693 -1.3693 4.0549 4.0549 4.3257 4.3257 4.5292 4.5292 5.0432 5.0432 5.0939 5.0939 5.1005 5.1005 5.7258 5.7258 5.8894 5.8894 6.0082 6.0082 6.2143 6.2143 6.2555 6.2555 6.3478 6.3478 9.1743 9.1743 9.4825 9.4825 10.1961 10.1961 10.3983 10.3983 10.8196 10.8196 10.8562 10.8562 k = 0.2798 0.4846-0.0000 ( 6512 PWs) bands (ev): -2.0572 -2.0572 -2.0490 -2.0490 -1.4009 -1.4009 -1.3819 -1.3819 4.0514 4.0514 4.2971 4.2971 4.5393 4.5393 5.0826 5.0826 5.1204 5.1204 5.1510 5.1510 5.7041 5.7041 5.8769 5.8769 6.0119 6.0119 6.2387 6.2387 6.2812 6.2812 6.3702 6.3702 9.1496 9.1496 9.4223 9.4223 10.1433 10.1433 10.3780 10.3780 10.8400 10.8400 10.8768 10.8768 k = 0.2738 0.4743-0.0000 ( 6514 PWs) bands (ev): -2.0698 -2.0698 -2.0608 -2.0608 -1.4147 -1.4147 -1.3961 -1.3961 4.0549 4.0549 4.2718 4.2718 4.5480 4.5480 5.1192 5.1192 5.1494 5.1494 5.2037 5.2037 5.6746 5.6746 5.8709 5.8709 6.0188 6.0188 6.2637 6.2637 6.3085 6.3085 6.3937 6.3937 9.1258 9.1258 9.3656 9.3656 10.0847 10.0847 10.3525 10.3525 10.8588 10.8588 10.9048 10.9048 k = 0.2679 0.4639-0.0000 ( 6522 PWs) bands (ev): -2.0842 -2.0842 -2.0739 -2.0739 -1.4297 -1.4297 -1.4117 -1.4117 4.0653 4.0653 4.2497 4.2497 4.5559 4.5559 5.1505 5.1505 5.1851 5.1851 5.2560 5.2560 5.6374 5.6374 5.8717 5.8717 6.0290 6.0290 6.2892 6.2892 6.3373 6.3373 6.4184 6.4184 9.1032 9.1032 9.3127 9.3127 10.0224 10.0224 10.3215 10.3215 10.8790 10.8790 10.9351 10.9351 k = 0.2619 0.4536-0.0000 ( 6522 PWs) bands (ev): -2.1004 -2.1004 -2.0884 -2.0884 -1.4459 -1.4459 -1.4286 -1.4286 4.0826 4.0826 4.2311 4.2311 4.5635 4.5635 5.1785 5.1785 5.2248 5.2248 5.3076 5.3076 5.5936 5.5936 5.8789 5.8789 6.0418 6.0418 6.3151 6.3151 6.3673 6.3673 6.4445 6.4445 9.0822 9.0822 9.2639 9.2639 9.9579 9.9579 10.2848 10.2848 10.9015 10.9015 10.9649 10.9649 k = 0.2560 0.4433-0.0000 ( 6520 PWs) bands (ev): -2.1187 -2.1187 -2.1043 -2.1043 -1.4632 -1.4632 -1.4466 -1.4466 4.1068 4.1068 4.2159 4.2159 4.5713 4.5713 5.2056 5.2056 5.2655 5.2655 5.3582 5.3582 5.5448 5.5448 5.8916 5.8916 6.0569 6.0569 6.3414 6.3414 6.3985 6.3985 6.4722 6.4722 9.0632 9.0632 9.2194 9.2194 9.8920 9.8920 10.2426 10.2426 10.9261 10.9261 10.9922 10.9922 k = 0.2500 0.4330-0.0000 ( 6524 PWs) bands (ev): -2.1392 -2.1392 -2.1215 -2.1215 -1.4814 -1.4814 -1.4656 -1.4656 4.1377 4.1377 4.2041 4.2041 4.5793 4.5793 5.2327 5.2327 5.3048 5.3048 5.4073 5.4073 5.4940 5.4940 5.9094 5.9094 6.0734 6.0734 6.3679 6.3679 6.4304 6.4304 6.5016 6.5016 9.0465 9.0465 9.1797 9.1797 9.8254 9.8254 10.1952 10.1952 10.9517 10.9517 11.0159 11.0159 k = 0.2440 0.4227-0.0000 ( 6524 PWs) bands (ev): -2.1620 -2.1620 -2.1400 -2.1400 -1.5005 -1.5005 -1.4850 -1.4850 4.1750 4.1750 4.1959 4.1959 4.5879 4.5879 5.2595 5.2595 5.3371 5.3371 5.4380 5.4380 5.4645 5.4645 5.9319 5.9319 6.0908 6.0908 6.3948 6.3948 6.4629 6.4629 6.5330 6.5330 9.0323 9.0323 9.1449 9.1449 9.7586 9.7586 10.1434 10.1434 10.9764 10.9764 11.0353 11.0353 k = 0.2381 0.4124-0.0000 ( 6526 PWs) bands (ev): -2.1872 -2.1872 -2.1597 -2.1597 -1.5209 -1.5209 -1.5043 -1.5043 4.1909 4.1909 4.2188 4.2188 4.5972 4.5972 5.2817 5.2817 5.3382 5.3382 5.4287 5.4287 5.5070 5.5070 5.9589 5.9589 6.1084 6.1084 6.4218 6.4218 6.4956 6.4956 6.5667 6.5667 9.0209 9.0209 9.1154 9.1154 9.6919 9.6919 10.0879 10.0879 10.9958 10.9958 11.0525 11.0525 k = 0.2321 0.4021-0.0000 ( 6524 PWs) bands (ev): -2.2149 -2.2149 -2.1807 -2.1807 -1.5429 -1.5429 -1.5226 -1.5226 4.1897 4.1897 4.2682 4.2682 4.6072 4.6072 5.2645 5.2645 5.3343 5.3343 5.4574 5.4574 5.5530 5.5530 5.9900 5.9900 6.1255 6.1255 6.4489 6.4489 6.5284 6.5284 6.6027 6.6027 9.0125 9.0125 9.0913 9.0913 9.6256 9.6256 10.0295 10.0295 11.0032 11.0032 11.0724 11.0724 k = 0.2262 0.3918-0.0000 ( 6516 PWs) bands (ev): -2.2451 -2.2451 -2.2028 -2.2028 -1.5667 -1.5667 -1.5396 -1.5396 4.1919 4.1919 4.3232 4.3232 4.6181 4.6181 5.2053 5.2053 5.3596 5.3596 5.4974 5.4974 5.5982 5.5982 6.0249 6.0249 6.1418 6.1418 6.4761 6.4761 6.5610 6.5610 6.6409 6.6409 9.0071 9.0071 9.0728 9.0728 9.5599 9.5599 9.9690 9.9690 10.9959 10.9959 11.0972 11.0972 k = 0.2202 0.3815-0.0000 ( 6516 PWs) bands (ev): -2.2778 -2.2778 -2.2260 -2.2260 -1.5919 -1.5919 -1.5552 -1.5552 4.1977 4.1977 4.3834 4.3834 4.6298 4.6298 5.1369 5.1369 5.3904 5.3904 5.5405 5.5405 5.6425 5.6425 6.0631 6.0631 6.1571 6.1571 6.5033 6.5033 6.5935 6.5935 6.6812 6.6812 9.0050 9.0050 9.0600 9.0600 9.4950 9.4950 9.9073 9.9073 10.9763 10.9763 11.1240 11.1240 k = 0.2143 0.3712-0.0000 ( 6508 PWs) bands (ev): -2.3129 -2.3129 -2.2503 -2.2503 -1.6183 -1.6183 -1.5693 -1.5693 4.2068 4.2068 4.4481 4.4481 4.6425 4.6425 5.0648 5.0648 5.4234 5.4234 5.5853 5.5853 5.6859 5.6859 6.1033 6.1033 6.1721 6.1721 6.5302 6.5302 6.6260 6.6260 6.7232 6.7232 9.0061 9.0061 9.0529 9.0529 9.4312 9.4312 9.8451 9.8451 10.9473 10.9473 11.1029 11.1031 k = 0.2083 0.3608-0.0000 ( 6516 PWs) bands (ev): -2.3503 -2.3503 -2.2754 -2.2754 -1.6458 -1.6458 -1.5821 -1.5821 4.2195 4.2195 4.5169 4.5169 4.6560 4.6560 4.9905 4.9905 5.4583 5.4583 5.6312 5.6312 5.7285 5.7285 6.1417 6.1417 6.1903 6.1903 6.5566 6.5566 6.6587 6.6587 6.7665 6.7665 9.0106 9.0106 9.0516 9.0516 9.3685 9.3685 9.7832 9.7832 10.9111 10.9111 11.0233 11.0233 k = 0.2024 0.3505-0.0000 ( 6520 PWs) bands (ev): -2.3898 -2.3898 -2.3015 -2.3015 -1.6741 -1.6741 -1.5934 -1.5934 4.2355 4.2355 4.5890 4.5890 4.6705 4.6705 4.9148 4.9148 5.4952 5.4952 5.6780 5.6780 5.7706 5.7706 6.1680 6.1680 6.2217 6.2217 6.5824 6.5824 6.6918 6.6918 6.8108 6.8108 9.0185 9.0185 9.0557 9.0557 9.3073 9.3073 9.7223 9.7223 10.8691 10.8691 10.9421 10.9421 k = 0.1964 0.3402-0.0000 ( 6512 PWs) bands (ev): -2.4311 -2.4311 -2.3282 -2.3282 -1.7032 -1.7032 -1.6034 -1.6034 4.2548 4.2548 4.6625 4.6625 4.6865 4.6865 4.8386 4.8386 5.5345 5.5345 5.7252 5.7252 5.8121 5.8121 6.1811 6.1811 6.2672 6.2672 6.6072 6.6072 6.7255 6.7255 6.8558 6.8558 9.0295 9.0295 9.0652 9.0652 9.2479 9.2479 9.6630 9.6630 10.8222 10.8222 10.8606 10.8606 k = 0.1905 0.3299-0.0000 ( 6502 PWs) bands (ev): -2.4741 -2.4741 -2.3557 -2.3557 -1.7330 -1.7330 -1.6119 -1.6119 4.2775 4.2775 4.7003 4.7003 4.7321 4.7321 4.7706 4.7706 5.5766 5.5766 5.7724 5.7724 5.8533 5.8533 6.1890 6.1890 6.3192 6.3192 6.6306 6.6306 6.7600 6.7600 6.9014 6.9014 9.0434 9.0434 9.0792 9.0792 9.1915 9.1915 9.6059 9.6059 10.7669 10.7669 10.7840 10.7840 k = 0.1845 0.3196-0.0000 ( 6494 PWs) bands (ev): -2.5185 -2.5185 -2.3837 -2.3837 -1.7632 -1.7632 -1.6192 -1.6192 4.3033 4.3033 4.6787 4.6787 4.7176 4.7176 4.8234 4.8234 5.6223 5.6223 5.8189 5.8189 5.8942 5.8942 6.1949 6.1949 6.3747 6.3747 6.6526 6.6526 6.7953 6.7953 6.9473 6.9473 9.0576 9.0576 9.0944 9.0944 9.1434 9.1434 9.5515 9.5515 10.6906 10.6906 10.7258 10.7258 k = 0.1786 0.3093-0.0000 ( 6488 PWs) bands (ev): -2.5639 -2.5639 -2.4121 -2.4121 -1.7938 -1.7938 -1.6253 -1.6253 4.3322 4.3322 4.6021 4.6021 4.7347 4.7347 4.9001 4.9001 5.6723 5.6723 5.8638 5.8638 5.9347 5.9347 6.2008 6.2008 6.4327 6.4327 6.6727 6.6727 6.8317 6.8317 6.9937 6.9937 9.0523 9.0523 9.0982 9.0982 9.1359 9.1359 9.5005 9.5005 10.6091 10.6091 10.6716 10.6716 k = 0.1726 0.2990-0.0000 ( 6488 PWs) bands (ev): -2.6101 -2.6101 -2.4409 -2.4409 -1.8247 -1.8247 -1.6303 -1.6303 4.3639 4.3639 4.5250 4.5250 4.7521 4.7521 4.9763 4.9763 5.7274 5.7274 5.9055 5.9055 5.9749 5.9749 6.2082 6.2082 6.4929 6.4929 6.6909 6.6909 6.8691 6.8691 7.0405 7.0405 9.0098 9.0098 9.1159 9.1159 9.1606 9.1606 9.4533 9.4533 10.5276 10.5276 10.6170 10.6170 k = 0.1667 0.2887-0.0000 ( 6492 PWs) bands (ev): -2.6568 -2.6568 -2.4700 -2.4700 -1.8558 -1.8558 -1.6343 -1.6343 4.3969 4.3969 4.4501 4.4501 4.7699 4.7699 5.0501 5.0501 5.7886 5.7886 5.9421 5.9421 6.0149 6.0149 6.2191 6.2191 6.5549 6.5549 6.7071 6.7071 6.9075 6.9075 7.0879 7.0879 8.9609 8.9609 9.1416 9.1416 9.1923 9.1923 9.4106 9.4106 10.4471 10.4471 10.5621 10.5621 k = 0.1607 0.2784-0.0000 ( 6490 PWs) bands (ev): -2.7039 -2.7039 -2.4992 -2.4992 -1.8869 -1.8869 -1.6373 -1.6373 4.3683 4.3683 4.4403 4.4403 4.7877 4.7877 5.1204 5.1204 5.8567 5.8567 5.9717 5.9717 6.0542 6.0542 6.2356 6.2356 6.6183 6.6183 6.7216 6.7216 6.9467 6.9467 7.1362 7.1362 8.9123 8.9123 9.1706 9.1706 9.2272 9.2272 9.3735 9.3735 10.3678 10.3678 10.5072 10.5072 k = 0.1548 0.2681-0.0000 ( 6490 PWs) bands (ev): -2.7510 -2.7510 -2.5284 -2.5284 -1.9179 -1.9179 -1.6395 -1.6395 4.2943 4.2943 4.4796 4.4796 4.8053 4.8053 5.1860 5.1860 5.9319 5.9319 5.9930 5.9930 6.0927 6.0927 6.2593 6.2593 6.6813 6.6813 6.7362 6.7362 6.9866 6.9866 7.1858 7.1858 8.8653 8.8653 9.2016 9.2016 9.2619 9.2619 9.3454 9.3454 10.2902 10.2902 10.4528 10.4528 k = 0.1488 0.2577-0.0000 ( 6494 PWs) bands (ev): -2.7978 -2.7978 -2.5575 -2.5575 -1.9488 -1.9488 -1.6409 -1.6409 4.2204 4.2204 4.5226 4.5226 4.8227 4.8227 5.2466 5.2466 6.0028 6.0028 6.0176 6.0176 6.1300 6.1300 6.2904 6.2904 6.7275 6.7275 6.7674 6.7674 7.0270 7.0270 7.2370 7.2370 8.8204 8.8204 9.2318 9.2318 9.2837 9.2837 9.3406 9.3406 10.2146 10.2146 10.3992 10.3992 k = 0.1429 0.2474-0.0000 ( 6478 PWs) bands (ev): -2.8443 -2.8443 -2.5865 -2.5865 -1.9794 -1.9794 -1.6416 -1.6416 4.1478 4.1478 4.5683 4.5683 4.8396 4.8396 5.3020 5.3020 6.0106 6.0106 6.1045 6.1045 6.1663 6.1663 6.3278 6.3278 6.7413 6.7413 6.8307 6.8307 7.0679 7.0679 7.2902 7.2902 8.7778 8.7778 9.2481 9.2481 9.2930 9.2930 9.3711 9.3711 10.1414 10.1414 10.3470 10.3470 k = 0.1369 0.2371-0.0000 ( 6478 PWs) bands (ev): -2.8901 -2.8901 -2.6152 -2.6152 -2.0096 -2.0096 -1.6418 -1.6418 4.0767 4.0767 4.6164 4.6164 4.8558 4.8558 5.3522 5.3522 6.0112 6.0112 6.1863 6.1863 6.2141 6.2141 6.3699 6.3699 6.7472 6.7472 6.9018 6.9018 7.1091 7.1091 7.3458 7.3458 8.7378 8.7378 9.2408 9.2408 9.3216 9.3216 9.4139 9.4139 10.0710 10.0710 10.2966 10.2966 k = 0.1310 0.2268-0.0000 ( 6468 PWs) bands (ev): -2.9352 -2.9352 -2.6435 -2.6435 -2.0393 -2.0393 -1.6415 -1.6415 4.0074 4.0074 4.6667 4.6667 4.8712 4.8712 5.3979 5.3979 6.0081 6.0081 6.2246 6.2246 6.3077 6.3077 6.4159 6.4159 6.7500 6.7500 6.9759 6.9759 7.1506 7.1506 7.4042 7.4042 8.7004 8.7004 9.2297 9.2297 9.3574 9.3574 9.4599 9.4599 10.0038 10.0038 10.2483 10.2483 k = 0.1250 0.2165-0.0000 ( 6464 PWs) bands (ev): -2.9792 -2.9792 -2.6713 -2.6713 -2.0684 -2.0684 -1.6407 -1.6407 3.9400 3.9400 4.7189 4.7189 4.8856 4.8856 5.4395 5.4395 6.0026 6.0026 6.2538 6.2538 6.4079 6.4079 6.4680 6.4680 6.7504 6.7504 7.0524 7.0524 7.1926 7.1926 7.4657 7.4657 8.6659 8.6659 9.2215 9.2215 9.3945 9.3945 9.5072 9.5072 9.9406 9.9406 10.2025 10.2025 k = 0.1190 0.2062-0.0000 ( 6474 PWs) bands (ev): -3.0222 -3.0222 -2.6985 -2.6985 -2.0968 -2.0968 -1.6395 -1.6395 3.8747 3.8747 4.7725 4.7725 4.8993 4.8993 5.4776 5.4776 5.9955 5.9955 6.2797 6.2797 6.4877 6.4877 6.5449 6.5449 6.7487 6.7487 7.1303 7.1303 7.2361 7.2361 7.5305 7.5305 8.6343 8.6343 9.2176 9.2176 9.4305 9.4305 9.5546 9.5546 9.8822 9.8822 10.1597 10.1597 k = 0.1131 0.1959-0.0000 ( 6482 PWs) bands (ev): -3.0638 -3.0638 -2.7250 -2.7250 -2.1245 -2.1245 -1.6381 -1.6381 3.8117 3.8117 4.8267 4.8267 4.9128 4.9128 5.5127 5.5127 5.9874 5.9874 6.3028 6.3028 6.5420 6.5420 6.6489 6.6489 6.7455 6.7455 7.2076 7.2076 7.2836 7.2836 7.5987 7.5987 8.6059 8.6059 9.2181 9.2181 9.4633 9.4633 9.6015 9.6015 9.8306 9.8306 10.1200 10.1200 k = 0.1071 0.1856-0.0000 ( 6478 PWs) bands (ev): -3.1040 -3.1040 -2.7507 -2.7507 -2.1512 -2.1512 -1.6363 -1.6363 3.7512 3.7512 4.8779 4.8779 4.9294 4.9294 5.5453 5.5453 5.9788 5.9788 6.3230 6.3230 6.5900 6.5900 6.7368 6.7368 6.7621 6.7621 7.2786 7.2786 7.3418 7.3418 7.6703 7.6703 8.5808 8.5808 9.2231 9.2231 9.4893 9.4893 9.6472 9.6472 9.7888 9.7888 10.0839 10.0839 k = 0.1012 0.1753-0.0000 ( 6474 PWs) bands (ev): -3.1427 -3.1427 -2.7756 -2.7756 -2.1771 -2.1771 -1.6344 -1.6344 3.6931 3.6931 4.9116 4.9116 4.9633 4.9633 5.5755 5.5755 5.9698 5.9698 6.3406 6.3406 6.6346 6.6346 6.7354 6.7354 6.8662 6.8662 7.3389 7.3389 7.4167 7.4167 7.7452 7.7452 8.5592 8.5592 9.2322 9.2322 9.5033 9.5033 9.6912 9.6912 9.7619 9.7619 10.0513 10.0513 k = 0.0952 0.1650-0.0000 ( 6474 PWs) bands (ev): -3.1797 -3.1797 -2.7995 -2.7995 -2.2019 -2.2019 -1.6323 -1.6323 3.6378 3.6378 4.9255 4.9255 5.0166 5.0166 5.6038 5.6038 5.9608 5.9608 6.3555 6.3555 6.6697 6.6697 6.7388 6.7388 6.9657 6.9657 7.3964 7.3964 7.5032 7.5032 7.8233 7.8233 8.5412 8.5412 9.2450 9.2450 9.5004 9.5004 9.7324 9.7324 9.7546 9.7546 10.0225 10.0225 k = 0.0893 0.1546-0.0000 ( 6476 PWs) bands (ev): -3.2150 -3.2150 -2.8224 -2.8224 -2.2256 -2.2256 -1.6302 -1.6302 3.5852 3.5852 4.9331 4.9331 5.0756 5.0756 5.6303 5.6303 5.9519 5.9519 6.3678 6.3678 6.6815 6.6815 6.7638 6.7638 7.0535 7.0535 7.4601 7.4601 7.5956 7.5956 7.9043 7.9043 8.5271 8.5271 9.2611 9.2611 9.4816 9.4816 9.7628 9.7628 9.7734 9.7734 9.9975 9.9975 k = 0.0833 0.1443-0.0000 ( 6476 PWs) bands (ev): -3.2483 -3.2483 -2.8442 -2.8442 -2.2481 -2.2481 -1.6279 -1.6279 3.5356 3.5356 4.9382 4.9382 5.1363 5.1363 5.6550 5.6550 5.9431 5.9431 6.3778 6.3778 6.6750 6.6750 6.8054 6.8054 7.1256 7.1256 7.5345 7.5345 7.6917 7.6917 7.9877 7.9877 8.5174 8.5174 9.2798 9.2798 9.4530 9.4530 9.7858 9.7858 9.8075 9.8075 9.9761 9.9761 k = 0.0774 0.1340-0.0000 ( 6488 PWs) bands (ev): -3.2798 -3.2798 -2.8648 -2.8648 -2.2693 -2.2693 -1.6257 -1.6257 3.4889 3.4889 4.9416 4.9416 5.1978 5.1978 5.6780 5.6780 5.9347 5.9347 6.3857 6.3857 6.6620 6.6620 6.8520 6.8520 7.1809 7.1809 7.6203 7.6203 7.7907 7.7907 8.0734 8.0734 8.5125 8.5125 9.3001 9.3001 9.4204 9.4204 9.8137 9.8137 9.8377 9.8377 9.9586 9.9586 k = 0.0714 0.1237-0.0000 ( 6492 PWs) bands (ev): -3.3092 -3.3092 -2.8842 -2.8842 -2.2893 -2.2893 -1.6235 -1.6235 3.4453 3.4453 4.9438 4.9438 5.2594 5.2594 5.6993 5.6993 5.9269 5.9269 6.3915 6.3915 6.6458 6.6458 6.9002 6.9002 7.2215 7.2215 7.7144 7.7144 7.8917 7.8917 8.1607 8.1607 8.5137 8.5137 9.3205 9.3205 9.3882 9.3882 9.8430 9.8430 9.8616 9.8616 9.9456 9.9456 k = 0.0655 0.1134-0.0000 ( 6488 PWs) bands (ev): -3.3365 -3.3365 -2.9022 -2.9022 -2.3078 -2.3078 -1.6213 -1.6213 3.4049 3.4049 4.9448 4.9448 5.3208 5.3208 5.7189 5.7189 5.9196 5.9196 6.3956 6.3956 6.6276 6.6276 6.9487 6.9487 7.2509 7.2509 7.8116 7.8116 7.9938 7.9938 8.2490 8.2490 8.5224 8.5224 9.3320 9.3320 9.3661 9.3661 9.8667 9.8667 9.8803 9.8803 9.9396 9.9396 k = 0.0595 0.1031-0.0000 ( 6476 PWs) bands (ev): -3.3616 -3.3616 -2.9189 -2.9189 -2.3250 -2.3250 -1.6192 -1.6192 3.3678 3.3678 4.9450 4.9450 5.3813 5.3813 5.7365 5.7365 5.9132 5.9132 6.3980 6.3980 6.6080 6.6080 6.9966 6.9966 7.2721 7.2721 7.9063 7.9063 8.0965 8.0965 8.3378 8.3378 8.5411 8.5411 9.3131 9.3131 9.3756 9.3756 9.8684 9.8684 9.9056 9.9056 9.9417 9.9417 k = 0.0536 0.0928-0.0000 ( 6462 PWs) bands (ev): -3.3845 -3.3845 -2.9341 -2.9341 -2.3406 -2.3406 -1.6172 -1.6172 3.3340 3.3340 4.9446 4.9446 5.4405 5.4405 5.7521 5.7521 5.9078 5.9078 6.3989 6.3989 6.5873 6.5873 7.0434 7.0434 7.2875 7.2875 7.9929 7.9929 8.1994 8.1994 8.4262 8.4262 8.5727 8.5727 9.2859 9.2859 9.3941 9.3941 9.8563 9.8563 9.9312 9.9312 9.9474 9.9474 k = 0.0476 0.0825-0.0000 ( 6460 PWs) bands (ev): -3.4052 -3.4052 -2.9479 -2.9479 -2.3548 -2.3548 -1.6154 -1.6154 3.3036 3.3036 4.9437 4.9437 5.4979 5.4979 5.7655 5.7655 5.9036 5.9036 6.3983 6.3983 6.5661 6.5661 7.0881 7.0881 7.2990 7.2990 8.0657 8.0657 8.3031 8.3031 8.5137 8.5137 8.6192 8.6192 9.2598 9.2598 9.4108 9.4108 9.8369 9.8369 9.9454 9.9454 9.9590 9.9590 k = 0.0417 0.0722-0.0000 ( 6461 PWs) bands (ev): -3.4235 -3.4235 -2.9601 -2.9601 -2.3673 -2.3673 -1.6137 -1.6137 3.2766 3.2766 4.9425 4.9425 5.5527 5.5527 5.7766 5.7766 5.9006 5.9006 6.3963 6.3963 6.5449 6.5449 7.1297 7.1297 7.3078 7.3078 8.1215 8.1215 8.4084 8.4084 8.6003 8.6003 8.6798 8.6798 9.2363 9.2363 9.4229 9.4229 9.8120 9.8120 9.9416 9.9416 9.9790 9.9790 k = 0.0357 0.0619-0.0000 ( 6461 PWs) bands (ev): -3.4394 -3.4394 -2.9708 -2.9708 -2.3783 -2.3783 -1.6122 -1.6122 3.2531 3.2531 4.9412 4.9412 5.6042 5.6042 5.7853 5.7853 5.8991 5.8991 6.3929 6.3929 6.5247 6.5247 7.1673 7.1673 7.3151 7.3151 8.1608 8.1608 8.5157 8.5157 8.6863 8.6863 8.7493 8.7493 9.2156 9.2156 9.4275 9.4275 9.7828 9.7828 9.9289 9.9289 9.9968 9.9968 k = 0.0298 0.0515-0.0000 ( 6463 PWs) bands (ev): -3.4530 -3.4530 -2.9799 -2.9799 -2.3876 -2.3876 -1.6109 -1.6109 3.2332 3.2332 4.9398 4.9398 5.6515 5.6515 5.7918 5.7918 5.8987 5.8987 6.3878 6.3878 6.5063 6.5063 7.1996 7.1996 7.3219 7.3219 8.1871 8.1871 8.6245 8.6245 8.7712 8.7712 8.8214 8.8214 9.1982 9.1982 9.4214 9.4214 9.7507 9.7507 9.9086 9.9086 10.0111 10.0111 k = 0.0238 0.0412-0.0000 ( 6455 PWs) bands (ev): -3.4641 -3.4641 -2.9874 -2.9874 -2.3953 -2.3953 -1.6098 -1.6098 3.2168 3.2168 4.9386 4.9386 5.6932 5.6932 5.7962 5.7962 5.8992 5.8992 6.3812 6.3812 6.4907 6.4907 7.2253 7.2253 7.3290 7.3290 8.2042 8.2042 8.7334 8.7334 8.8523 8.8523 8.8904 8.8904 9.1843 9.1843 9.4008 9.4008 9.7180 9.7180 9.8831 9.8831 10.0217 10.0217 k = 0.0179 0.0309-0.0000 ( 6443 PWs) bands (ev): -3.4728 -3.4728 -2.9933 -2.9933 -2.4013 -2.4013 -1.6090 -1.6090 3.2041 3.2041 4.9375 4.9375 5.7282 5.7282 5.7991 5.7991 5.9003 5.9003 6.3736 6.3736 6.4786 6.4786 7.2439 7.2439 7.3366 7.3366 8.2151 8.2151 8.8410 8.8410 8.9260 8.9260 8.9512 8.9512 9.1742 9.1742 9.3631 9.3631 9.6871 9.6871 9.8562 9.8562 10.0279 10.0279 k = 0.0119 0.0206-0.0000 ( 6443 PWs) bands (ev): -3.4790 -3.4790 -2.9975 -2.9975 -2.4056 -2.4056 -1.6084 -1.6084 3.1949 3.1949 4.9366 4.9366 5.7548 5.7548 5.8008 5.8008 5.9014 5.9014 6.3664 6.3664 6.4703 6.4703 7.2558 7.2558 7.3439 7.3439 8.2217 8.2217 8.9443 8.9443 8.9873 8.9873 8.9994 8.9994 9.1681 9.1681 9.3083 9.3083 9.6602 9.6602 9.8323 9.8323 10.0282 10.0282 k = 0.0060 0.0103-0.0000 ( 6429 PWs) bands (ev): -3.4827 -3.4827 -3.0000 -3.0000 -2.4082 -2.4082 -1.6080 -1.6080 3.1895 3.1895 4.9361 4.9361 5.7715 5.7715 5.8017 5.8017 5.9022 5.9022 6.3611 6.3611 6.4655 6.4655 7.2621 7.2621 7.3492 7.3492 8.2252 8.2252 9.0188 9.0188 9.0304 9.0304 9.0513 9.0513 9.1638 9.1638 9.2411 9.2411 9.6407 9.6407 9.8157 9.8157 10.0211 10.0211 k = 0.0000 0.0000 0.0000 ( 6457 PWs) bands (ev): -3.4840 -3.4840 -3.0008 -3.0008 -2.4090 -2.4090 -1.6079 -1.6079 3.1876 3.1876 4.9359 4.9359 5.7772 5.7772 5.8020 5.8020 5.9025 5.9025 6.3591 6.3591 6.4640 6.4640 7.2641 7.2641 7.3512 7.3512 8.2263 8.2263 9.0350 9.0350 9.0414 9.0414 9.1279 9.1279 9.1389 9.1389 9.1963 9.1963 9.6333 9.6333 9.8098 9.8098 10.0159 10.0159 k = 0.0000 0.0000 0.0000 ( 6457 PWs) bands (ev): -3.4840 -3.4840 -3.0008 -3.0008 -2.4090 -2.4090 -1.6079 -1.6079 3.1876 3.1876 4.9359 4.9359 5.7772 5.7772 5.8020 5.8020 5.9025 5.9025 6.3591 6.3591 6.4640 6.4640 7.2641 7.2641 7.3512 7.3512 8.2263 8.2263 9.0350 9.0350 9.0414 9.0414 9.1279 9.1279 9.1389 9.1389 9.1963 9.1963 9.6333 9.6333 9.8098 9.8098 10.0159 10.0159 k = 0.0000 0.0000 0.0114 ( 6457 PWs) bands (ev): -3.4829 -3.4829 -3.0046 -3.0046 -2.4042 -2.4042 -1.6103 -1.6103 3.1917 3.1917 4.9168 4.9168 5.7978 5.7978 5.8032 5.8032 5.9038 5.9038 6.3549 6.3549 6.4596 6.4596 7.2709 7.2709 7.3580 7.3580 8.2165 8.2165 9.0341 9.0341 9.0426 9.0426 9.1185 9.1185 9.1190 9.1190 9.2043 9.2043 9.6275 9.6275 9.7848 9.7848 10.0347 10.0347 k = 0.0000 0.0000 0.0227 ( 6463 PWs) bands (ev): -3.4796 -3.4796 -3.0156 -3.0156 -2.3902 -2.3902 -1.6175 -1.6175 3.2039 3.2039 4.8642 4.8642 5.8069 5.8069 5.8548 5.8548 5.9075 5.9075 6.3426 6.3426 6.4470 6.4470 7.2908 7.2908 7.3781 7.3781 8.1879 8.1879 9.0278 9.0278 9.0463 9.0463 9.0691 9.0691 9.0952 9.0952 9.2212 9.2212 9.6119 9.6119 9.7324 9.7324 10.0861 10.0861 k = 0.0000 0.0000 0.0341 ( 6457 PWs) bands (ev): -3.4742 -3.4742 -3.0328 -3.0328 -2.3679 -2.3679 -1.6295 -1.6295 3.2242 3.2242 4.7885 4.7885 5.8131 5.8131 5.9137 5.9137 5.9379 5.9379 6.3232 6.3232 6.4272 6.4272 7.3230 7.3230 7.4103 7.4103 8.1419 8.1419 8.9992 8.9992 8.9992 8.9992 9.0523 9.0523 9.0774 9.0774 9.2433 9.2433 9.5897 9.5897 9.6754 9.6754 10.1589 10.1589 k = 0.0000 0.0000 0.0455 ( 6433 PWs) bands (ev): -3.4666 -3.4666 -3.0548 -3.0548 -2.3389 -2.3389 -1.6460 -1.6460 3.2523 3.2523 4.6986 4.6986 5.8217 5.8217 5.9224 5.9224 6.0379 6.0379 6.2984 6.2984 6.4018 6.4018 7.3658 7.3658 7.4533 7.4533 8.0809 8.0809 8.9159 8.9159 8.9407 8.9407 9.0607 9.0607 9.0769 9.0769 9.2694 9.2694 9.5637 9.5637 9.6209 9.6209 10.1256 10.1256 k = 0.0000 0.0000 0.0569 ( 6427 PWs) bands (ev): -3.4570 -3.4570 -3.0803 -3.0803 -2.3046 -2.3046 -1.6668 -1.6668 3.2882 3.2882 4.6010 4.6010 5.8328 5.8328 5.9335 5.9335 6.1480 6.1480 6.2700 6.2700 6.3721 6.3721 7.4178 7.4178 7.5053 7.5053 8.0069 8.0069 8.8242 8.8242 8.8650 8.8650 9.0715 9.0715 9.0847 9.0847 9.2976 9.2976 9.5364 9.5364 9.5700 9.5700 10.0683 10.0683 k = 0.0000 0.0000 0.0682 ( 6427 PWs) bands (ev): -3.4452 -3.4452 -3.1081 -3.1081 -2.2661 -2.2661 -1.6918 -1.6918 3.3314 3.3314 4.4994 4.4994 5.8462 5.8462 5.9470 5.9470 6.2308 6.2308 6.2728 6.2728 6.3396 6.3396 7.4777 7.4777 7.5651 7.5651 7.9222 7.9222 8.7277 8.7277 8.7798 8.7798 9.0847 9.0847 9.0968 9.0968 9.3250 9.3250 9.5109 9.5109 9.5225 9.5225 10.0120 10.0120 k = 0.0000 0.0000 0.0796 ( 6427 PWs) bands (ev): -3.4314 -3.4314 -3.1373 -3.1373 -2.2246 -2.2246 -1.7205 -1.7205 3.3817 3.3817 4.3964 4.3964 5.8620 5.8620 5.9629 5.9629 6.2014 6.2014 6.3054 6.3054 6.3907 6.3907 7.5442 7.5442 7.6313 7.6313 7.8285 7.8285 8.6286 8.6286 8.6889 8.6889 9.1001 9.1001 9.1120 9.1120 9.3462 9.3462 9.4778 9.4778 9.4928 9.4928 9.9569 9.9569 k = 0.0000 0.0000 0.0910 ( 6445 PWs) bands (ev): -3.4155 -3.4155 -3.1671 -3.1671 -2.1810 -2.1810 -1.7528 -1.7528 3.4388 3.4388 4.2934 4.2934 5.8802 5.8802 5.9811 5.9811 6.1673 6.1673 6.2705 6.2705 6.5152 6.5152 7.6165 7.6165 7.7031 7.7031 7.7273 7.7273 8.5284 8.5284 8.5949 8.5949 9.1177 9.1177 9.1300 9.1300 9.3526 9.3526 9.4356 9.4356 9.4908 9.4908 9.9034 9.9034 k = 0.0000 0.0000 0.1023 ( 6433 PWs) bands (ev): -3.3977 -3.3977 -3.1969 -3.1969 -2.1359 -2.1359 -1.7881 -1.7881 3.5023 3.5023 4.1918 4.1918 5.9006 5.9006 6.0016 6.0016 6.1328 6.1328 6.2356 6.2356 6.6416 6.6416 7.6198 7.6198 7.6936 7.6936 7.7797 7.7797 8.4283 8.4283 8.4994 8.4994 9.1374 9.1374 9.1505 9.1505 9.3408 9.3408 9.3955 9.3955 9.5086 9.5086 9.8514 9.8515 k = 0.0000 0.0000 0.1137 ( 6438 PWs) bands (ev): -3.3780 -3.3780 -3.2262 -3.2262 -2.0901 -2.0901 -1.8262 -1.8262 3.5719 3.5719 4.0923 4.0923 5.9232 5.9232 6.0244 6.0244 6.0988 6.0988 6.2012 6.2012 6.7687 6.7687 7.5072 7.5072 7.7751 7.7751 7.8604 7.8604 8.3289 8.3289 8.4036 8.4036 9.1592 9.1592 9.1734 9.1734 9.3181 9.3181 9.3576 9.3576 9.5392 9.5392 9.8011 9.8011 k = 0.0000 0.0000 0.1251 ( 6450 PWs) bands (ev): -3.3566 -3.3566 -3.2548 -3.2548 -2.0440 -2.0440 -1.8667 -1.8667 3.6471 3.6471 3.9955 3.9955 5.9480 5.9480 6.0493 6.0493 6.0657 6.0657 6.1678 6.1678 6.8958 6.8958 7.3904 7.3904 7.8603 7.8603 7.9447 7.9447 8.2308 8.2308 8.3084 8.3084 9.1829 9.1829 9.1986 9.1986 9.2911 9.2911 9.3216 9.3216 9.5763 9.5763 9.7524 9.7524 k = 0.0000 0.0000 0.1364 ( 6438 PWs) bands (ev): -3.3334 -3.3334 -3.2823 -3.2823 -1.9982 -1.9982 -1.9091 -1.9091 3.7274 3.7274 3.9021 3.9021 5.9747 5.9747 6.0338 6.0338 6.0762 6.0762 6.1356 6.1356 7.0222 7.0222 7.2701 7.2701 7.9489 7.9489 8.0321 8.0321 8.1345 8.1345 8.2144 8.2144 9.2083 9.2083 9.2261 9.2261 9.2629 9.2629 9.2877 9.2877 9.6171 9.6171 9.7055 9.7055 k = 0.0000 0.0000 0.1478 ( 6426 PWs) bands (ev): -3.3086 -3.3086 -3.3086 -3.3086 -1.9531 -1.9531 -1.9531 -1.9531 3.8126 3.8126 3.8126 3.8126 6.0034 6.0034 6.0034 6.0034 6.1050 6.1050 6.1050 6.1050 7.1471 7.1471 7.1471 7.1471 8.0404 8.0404 8.0404 8.0404 8.1221 8.1221 8.1221 8.1221 9.2351 9.2351 9.2351 9.2351 9.2558 9.2558 9.2558 9.2558 9.6603 9.6603 9.6603 9.6603 k = 0.0000 0.0000 0.1478 ( 6426 PWs) bands (ev): -3.3086 -3.3086 -3.3086 -3.3086 -1.9531 -1.9531 -1.9531 -1.9531 3.8126 3.8126 3.8126 3.8126 6.0034 6.0034 6.0034 6.0034 6.1050 6.1050 6.1050 6.1050 7.1471 7.1471 7.1471 7.1471 8.0404 8.0404 8.0404 8.0404 8.1221 8.1221 8.1221 8.1221 9.2351 9.2351 9.2351 9.2351 9.2558 9.2558 9.2558 9.2558 9.6603 9.6603 9.6603 9.6603 k = 0.0104 0.0060 0.1478 ( 6426 PWs) bands (ev): -3.3074 -3.3074 -3.3074 -3.3074 -1.9527 -1.9527 -1.9527 -1.9527 3.8136 3.8136 3.8136 3.8136 6.0028 6.0028 6.0028 6.0028 6.1044 6.1044 6.1044 6.1044 7.1456 7.1456 7.1456 7.1456 8.0345 8.0345 8.0345 8.0345 8.1166 8.1166 8.1166 8.1166 9.2333 9.2333 9.2333 9.2333 9.2557 9.2557 9.2557 9.2557 9.6705 9.6705 9.6705 9.6705 k = 0.0208 0.0120 0.1478 ( 6428 PWs) bands (ev): -3.3039 -3.3039 -3.3039 -3.3039 -1.9518 -1.9518 -1.9518 -1.9518 3.8166 3.8166 3.8166 3.8166 6.0008 6.0008 6.0008 6.0008 6.1026 6.1026 6.1026 6.1026 7.1408 7.1408 7.1408 7.1408 8.0151 8.0151 8.0151 8.0151 8.1027 8.1027 8.1027 8.1027 9.2271 9.2271 9.2271 9.2271 9.2556 9.2556 9.2556 9.2556 9.7007 9.7007 9.7007 9.7007 k = 0.0312 0.0180 0.1478 ( 6442 PWs) bands (ev): -3.2982 -3.2982 -3.2982 -3.2982 -1.9501 -1.9501 -1.9501 -1.9501 3.8215 3.8215 3.8215 3.8215 5.9971 5.9971 5.9971 5.9971 6.1000 6.1000 6.1000 6.1000 7.1325 7.1325 7.1325 7.1325 7.9798 7.9798 7.9798 7.9798 8.0859 8.0859 8.0859 8.0859 9.2149 9.2149 9.2149 9.2149 9.2561 9.2561 9.2561 9.2561 9.7494 9.7494 9.7494 9.7494 k = 0.0417 0.0241 0.1478 ( 6438 PWs) bands (ev): -3.2901 -3.2901 -3.2901 -3.2901 -1.9479 -1.9479 -1.9479 -1.9479 3.8285 3.8285 3.8285 3.8285 5.9912 5.9912 5.9912 5.9912 6.0972 6.0972 6.0972 6.0972 7.1201 7.1201 7.1201 7.1201 7.9298 7.9298 7.9298 7.9298 8.0687 8.0687 8.0687 8.0687 9.1952 9.1952 9.1952 9.1952 9.2583 9.2583 9.2583 9.2583 9.8142 9.8142 9.8142 9.8142 k = 0.0521 0.0301 0.1478 ( 6444 PWs) bands (ev): -3.2798 -3.2798 -3.2798 -3.2798 -1.9450 -1.9450 -1.9450 -1.9450 3.8373 3.8373 3.8373 3.8373 5.9825 5.9825 5.9825 5.9825 6.0949 6.0949 6.0949 6.0949 7.1028 7.1028 7.1028 7.1028 7.8697 7.8697 7.8697 7.8697 8.0508 8.0508 8.0508 8.0508 9.1679 9.1679 9.1679 9.1679 9.2625 9.2625 9.2625 9.2625 9.8914 9.8914 9.8914 9.8914 k = 0.0625 0.0361 0.1478 ( 6446 PWs) bands (ev): -3.2673 -3.2673 -3.2673 -3.2673 -1.9414 -1.9414 -1.9414 -1.9414 3.8481 3.8481 3.8481 3.8481 5.9703 5.9703 5.9703 5.9703 6.0936 6.0936 6.0936 6.0936 7.0797 7.0797 7.0797 7.0797 7.8042 7.8042 7.8042 7.8042 8.0314 8.0314 8.0314 8.0314 9.1334 9.1334 9.1334 9.1334 9.2693 9.2693 9.2693 9.2693 9.9774 9.9774 9.9774 9.9774 k = 0.0729 0.0421 0.1478 ( 6450 PWs) bands (ev): -3.2525 -3.2525 -3.2525 -3.2525 -1.9373 -1.9373 -1.9373 -1.9373 3.8607 3.8607 3.8607 3.8607 5.9546 5.9546 5.9546 5.9546 6.0935 6.0935 6.0935 6.0935 7.0497 7.0497 7.0497 7.0497 7.7374 7.7374 7.7374 7.7374 8.0099 8.0099 8.0099 8.0099 9.0928 9.0928 9.0928 9.0928 9.2788 9.2788 9.2788 9.2788 10.0682 10.0682 10.0682 10.0682 k = 0.0833 0.0481 0.1478 ( 6450 PWs) bands (ev): -3.2356 -3.2356 -3.2356 -3.2356 -1.9326 -1.9326 -1.9326 -1.9326 3.8751 3.8751 3.8751 3.8751 5.9353 5.9353 5.9353 5.9353 6.0948 6.0948 6.0948 6.0948 7.0117 7.0117 7.0117 7.0117 7.6723 7.6723 7.6723 7.6723 7.9863 7.9863 7.9863 7.9863 9.0467 9.0467 9.0467 9.0467 9.2914 9.2914 9.2914 9.2914 10.1601 10.1601 10.1601 10.1601 k = 0.0938 0.0541 0.1478 ( 6450 PWs) bands (ev): -3.2165 -3.2165 -3.2165 -3.2165 -1.9272 -1.9272 -1.9272 -1.9272 3.8913 3.8913 3.8913 3.8913 5.9125 5.9125 5.9125 5.9125 6.0972 6.0972 6.0972 6.0972 6.9650 6.9650 6.9650 6.9650 7.6113 7.6113 7.6113 7.6113 7.9607 7.9607 7.9607 7.9607 8.9963 8.9963 8.9963 8.9963 9.3075 9.3075 9.3075 9.3075 10.2490 10.2490 10.2490 10.2490 k = 0.1042 0.0601 0.1478 ( 6448 PWs) bands (ev): -3.1954 -3.1954 -3.1954 -3.1954 -1.9213 -1.9213 -1.9213 -1.9213 3.9092 3.9092 3.9092 3.9092 5.8865 5.8865 5.8865 5.8865 6.1005 6.1005 6.1005 6.1005 6.9093 6.9093 6.9093 6.9093 7.5554 7.5554 7.5554 7.5554 7.9334 7.9334 7.9334 7.9334 8.9424 8.9424 8.9424 8.9424 9.3271 9.3271 9.3271 9.3271 10.3307 10.3307 10.3307 10.3307 k = 0.1146 0.0662 0.1478 ( 6456 PWs) bands (ev): -3.1723 -3.1723 -3.1723 -3.1723 -1.9149 -1.9149 -1.9149 -1.9149 3.9287 3.9287 3.9287 3.9287 5.8573 5.8573 5.8573 5.8573 6.1045 6.1045 6.1045 6.1045 6.8454 6.8454 6.8454 6.8454 7.5050 7.5050 7.5050 7.5050 7.9046 7.9046 7.9046 7.9046 8.8859 8.8859 8.8859 8.8859 9.3504 9.3504 9.3504 9.3504 10.4011 10.4011 10.4011 10.4011 k = 0.1250 0.0722 0.1478 ( 6446 PWs) bands (ev): -3.1472 -3.1472 -3.1472 -3.1472 -1.9079 -1.9079 -1.9079 -1.9079 3.9496 3.9496 3.9496 3.9496 5.8252 5.8252 5.8252 5.8252 6.1089 6.1089 6.1089 6.1089 6.7746 6.7746 6.7746 6.7746 7.4594 7.4594 7.4594 7.4594 7.8747 7.8747 7.8747 7.8747 8.8276 8.8276 8.8276 8.8276 9.3776 9.3776 9.3776 9.3776 10.4576 10.4576 10.4576 10.4576 k = 0.1354 0.0782 0.1478 ( 6446 PWs) bands (ev): -3.1202 -3.1202 -3.1202 -3.1202 -1.9004 -1.9004 -1.9004 -1.9004 3.9720 3.9720 3.9720 3.9720 5.7901 5.7901 5.7901 5.7901 6.1135 6.1135 6.1135 6.1135 6.6985 6.6985 6.6985 6.6985 7.4174 7.4174 7.4174 7.4174 7.8441 7.8441 7.8441 7.8441 8.7684 8.7684 8.7684 8.7684 9.4085 9.4085 9.4085 9.4085 10.4999 10.4999 10.4999 10.4999 k = 0.1458 0.0842 0.1478 ( 6460 PWs) bands (ev): -3.0915 -3.0915 -3.0915 -3.0915 -1.8923 -1.8923 -1.8923 -1.8923 3.9957 3.9957 3.9957 3.9957 5.7519 5.7519 5.7519 5.7519 6.1179 6.1179 6.1179 6.1179 6.6193 6.6193 6.6193 6.6193 7.3779 7.3779 7.3779 7.3779 7.8132 7.8132 7.8132 7.8132 8.7090 8.7090 8.7090 8.7090 9.4433 9.4433 9.4433 9.4433 10.5295 10.5295 10.5295 10.5295 k = 0.1562 0.0902 0.1478 ( 6460 PWs) bands (ev): -3.0611 -3.0611 -3.0611 -3.0611 -1.8838 -1.8838 -1.8838 -1.8838 4.0205 4.0205 4.0205 4.0205 5.7105 5.7105 5.7105 5.7105 6.1221 6.1221 6.1221 6.1221 6.5387 6.5387 6.5387 6.5387 7.3396 7.3396 7.3396 7.3396 7.7823 7.7823 7.7823 7.7823 8.6501 8.6501 8.6501 8.6501 9.4819 9.4819 9.4819 9.4819 10.5489 10.5489 10.5489 10.5489 k = 0.1667 0.0962 0.1478 ( 6458 PWs) bands (ev): -3.0290 -3.0290 -3.0290 -3.0290 -1.8747 -1.8747 -1.8747 -1.8747 4.0462 4.0462 4.0462 4.0462 5.6656 5.6656 5.6656 5.6656 6.1258 6.1258 6.1258 6.1258 6.4585 6.4585 6.4585 6.4585 7.3015 7.3015 7.3015 7.3015 7.7519 7.7519 7.7519 7.7519 8.5923 8.5923 8.5923 8.5923 9.5241 9.5241 9.5241 9.5241 10.5601 10.5601 10.5601 10.5601 k = 0.1771 0.1022 0.1478 ( 6470 PWs) bands (ev): -2.9955 -2.9955 -2.9955 -2.9955 -1.8652 -1.8652 -1.8652 -1.8652 4.0727 4.0727 4.0727 4.0727 5.6168 5.6168 5.6168 5.6168 6.1286 6.1286 6.1286 6.1286 6.3805 6.3805 6.3805 6.3805 7.2629 7.2629 7.2629 7.2629 7.7223 7.7223 7.7223 7.7223 8.5360 8.5360 8.5360 8.5360 9.5698 9.5698 9.5698 9.5698 10.5645 10.5645 10.5645 10.5645 k = 0.1875 0.1083 0.1478 ( 6470 PWs) bands (ev): -2.9606 -2.9606 -2.9606 -2.9606 -1.8552 -1.8552 -1.8552 -1.8552 4.0997 4.0997 4.0997 4.0997 5.5639 5.5639 5.5639 5.5639 6.1303 6.1303 6.1303 6.1303 6.3061 6.3061 6.3061 6.3061 7.2234 7.2234 7.2234 7.2234 7.6938 7.6938 7.6938 7.6938 8.4815 8.4815 8.4815 8.4815 9.6190 9.6190 9.6190 9.6190 10.5633 10.5633 10.5633 10.5633 k = 0.1979 0.1143 0.1478 ( 6472 PWs) bands (ev): -2.9245 -2.9245 -2.9245 -2.9245 -1.8447 -1.8447 -1.8447 -1.8447 4.1270 4.1270 4.1270 4.1270 5.5068 5.5068 5.5068 5.5068 6.1299 6.1299 6.1299 6.1299 6.2373 6.2373 6.2373 6.2373 7.1828 7.1828 7.1828 7.1828 7.6667 7.6667 7.6667 7.6667 8.4292 8.4292 8.4292 8.4292 9.6714 9.6714 9.6714 9.6714 10.5577 10.5577 10.5577 10.5577 k = 0.2083 0.1203 0.1478 ( 6476 PWs) bands (ev): -2.8873 -2.8873 -2.8873 -2.8873 -1.8337 -1.8337 -1.8337 -1.8337 4.1541 4.1541 4.1541 4.1541 5.4453 5.4453 5.4453 5.4453 6.1235 6.1235 6.1235 6.1235 6.1787 6.1787 6.1787 6.1787 7.1410 7.1410 7.1410 7.1410 7.6412 7.6412 7.6412 7.6412 8.3790 8.3790 8.3790 8.3790 9.7269 9.7269 9.7269 9.7269 10.5492 10.5492 10.5492 10.5492 k = 0.2188 0.1263 0.1478 ( 6480 PWs) bands (ev): -2.8491 -2.8491 -2.8491 -2.8491 -1.8222 -1.8222 -1.8222 -1.8222 4.1808 4.1808 4.1808 4.1808 5.3798 5.3798 5.3798 5.3798 6.0940 6.0940 6.0940 6.0940 6.1477 6.1477 6.1477 6.1477 7.0983 7.0983 7.0983 7.0983 7.6175 7.6175 7.6175 7.6175 8.3311 8.3311 8.3311 8.3311 9.7854 9.7854 9.7854 9.7854 10.5389 10.5389 10.5389 10.5389 k = 0.2292 0.1323 0.1478 ( 6482 PWs) bands (ev): -2.8102 -2.8102 -2.8102 -2.8102 -1.8101 -1.8101 -1.8101 -1.8101 4.2064 4.2064 4.2064 4.2064 5.3110 5.3110 5.3110 5.3110 6.0466 6.0466 6.0466 6.0466 6.1391 6.1391 6.1391 6.1391 7.0549 7.0549 7.0549 7.0549 7.5959 7.5959 7.5959 7.5959 8.2852 8.2852 8.2852 8.2852 9.8467 9.8467 9.8467 9.8467 10.5281 10.5281 10.5281 10.5281 k = 0.2396 0.1383 0.1478 ( 6476 PWs) bands (ev): -2.7708 -2.7708 -2.7708 -2.7708 -1.7976 -1.7976 -1.7976 -1.7976 4.2304 4.2304 4.2304 4.2304 5.2398 5.2398 5.2398 5.2398 6.0002 6.0002 6.0002 6.0002 6.1340 6.1340 6.1340 6.1340 7.0112 7.0112 7.0112 7.0112 7.5764 7.5764 7.5764 7.5764 8.2413 8.2413 8.2413 8.2413 9.9106 9.9106 9.9106 9.9106 10.5175 10.5175 10.5175 10.5175 k = 0.2500 0.1443 0.1478 ( 6488 PWs) bands (ev): -2.7309 -2.7309 -2.7309 -2.7309 -1.7845 -1.7845 -1.7845 -1.7845 4.2519 4.2519 4.2519 4.2519 5.1677 5.1677 5.1677 5.1677 5.9580 5.9580 5.9580 5.9580 6.1287 6.1287 6.1287 6.1287 6.9676 6.9676 6.9676 6.9676 7.5591 7.5591 7.5591 7.5591 8.1993 8.1993 8.1993 8.1993 9.9769 9.9769 9.9769 9.9769 10.5075 10.5075 10.5075 10.5075 k = 0.2604 0.1504 0.1478 ( 6486 PWs) bands (ev): -2.6908 -2.6908 -2.6908 -2.6908 -1.7708 -1.7708 -1.7708 -1.7708 4.2698 4.2698 4.2698 4.2698 5.0964 5.0964 5.0964 5.0964 5.9201 5.9201 5.9201 5.9201 6.1224 6.1224 6.1224 6.1224 6.9246 6.9246 6.9246 6.9246 7.5441 7.5441 7.5441 7.5441 8.1589 8.1589 8.1589 8.1589 10.0454 10.0454 10.0454 10.0454 10.4983 10.4983 10.4983 10.4983 k = 0.2708 0.1564 0.1478 ( 6492 PWs) bands (ev): -2.6509 -2.6509 -2.6509 -2.6509 -1.7565 -1.7565 -1.7565 -1.7565 4.2825 4.2825 4.2825 4.2825 5.0281 5.0281 5.0281 5.0281 5.8862 5.8862 5.8862 5.8862 6.1151 6.1151 6.1151 6.1151 6.8826 6.8826 6.8826 6.8826 7.5314 7.5314 7.5314 7.5314 8.1201 8.1201 8.1201 8.1201 10.1158 10.1158 10.1158 10.1158 10.4901 10.4901 10.4901 10.4901 k = 0.2812 0.1624 0.1478 ( 6492 PWs) bands (ev): -2.6112 -2.6112 -2.6112 -2.6112 -1.7415 -1.7415 -1.7415 -1.7415 4.2883 4.2883 4.2883 4.2883 4.9651 4.9651 4.9651 4.9651 5.8557 5.8557 5.8557 5.8557 6.1068 6.1068 6.1068 6.1068 6.8422 6.8422 6.8422 6.8422 7.5207 7.5207 7.5207 7.5207 8.0828 8.0828 8.0828 8.0828 10.1880 10.1880 10.1880 10.1880 10.4829 10.4829 10.4829 10.4829 k = 0.2917 0.1684 0.1478 ( 6496 PWs) bands (ev): -2.5720 -2.5720 -2.5720 -2.5720 -1.7258 -1.7258 -1.7258 -1.7258 4.2849 4.2849 4.2849 4.2849 4.9102 4.9102 4.9102 4.9102 5.8282 5.8282 5.8282 5.8282 6.0975 6.0975 6.0975 6.0975 6.8037 6.8037 6.8037 6.8037 7.5121 7.5121 7.5121 7.5121 8.0469 8.0469 8.0469 8.0469 10.2616 10.2616 10.2616 10.2616 10.4765 10.4765 10.4765 10.4765 k = 0.3021 0.1744 0.1478 ( 6500 PWs) bands (ev): -2.5336 -2.5336 -2.5336 -2.5336 -1.7094 -1.7094 -1.7094 -1.7094 4.2703 4.2703 4.2703 4.2703 4.8661 4.8661 4.8661 4.8661 5.8031 5.8031 5.8031 5.8031 6.0873 6.0873 6.0873 6.0873 6.7675 6.7675 6.7675 6.7675 7.5054 7.5054 7.5054 7.5054 8.0125 8.0125 8.0125 8.0125 10.3360 10.3360 10.3360 10.3360 10.4712 10.4712 10.4712 10.4712 k = 0.3125 0.1804 0.1478 ( 6492 PWs) bands (ev): -2.4962 -2.4962 -2.4962 -2.4962 -1.6923 -1.6923 -1.6923 -1.6923 4.2433 4.2433 4.2433 4.2433 4.8343 4.8343 4.8343 4.8343 5.7801 5.7801 5.7801 5.7801 6.0764 6.0764 6.0764 6.0764 6.7338 6.7338 6.7338 6.7338 7.5004 7.5004 7.5004 7.5004 7.9796 7.9796 7.9796 7.9796 10.4099 10.4099 10.4099 10.4099 10.4678 10.4678 10.4678 10.4678 k = 0.3229 0.1864 0.1478 ( 6496 PWs) bands (ev): -2.4601 -2.4601 -2.4601 -2.4601 -1.6745 -1.6745 -1.6745 -1.6745 4.2045 4.2045 4.2045 4.2045 4.8147 4.8147 4.8147 4.8147 5.7587 5.7587 5.7587 5.7587 6.0650 6.0650 6.0650 6.0650 6.7028 6.7028 6.7028 6.7028 7.4970 7.4970 7.4970 7.4970 7.9484 7.9484 7.9484 7.9484 10.4543 10.4543 10.4543 10.4543 10.4950 10.4950 10.4950 10.4950 k = 0.3333 0.1925 0.1478 ( 6500 PWs) bands (ev): -2.4256 -2.4256 -2.4256 -2.4256 -1.6559 -1.6559 -1.6559 -1.6559 4.1558 4.1558 4.1558 4.1558 4.8058 4.8058 4.8058 4.8058 5.7386 5.7386 5.7386 5.7386 6.0532 6.0532 6.0532 6.0532 6.6746 6.6746 6.6746 6.6746 7.4948 7.4948 7.4948 7.4948 7.9189 7.9189 7.9189 7.9189 10.4531 10.4531 10.4532 10.4532 10.5681 10.5681 10.5681 10.5681 k = 0.3438 0.1985 0.1478 ( 6500 PWs) bands (ev): -2.3927 -2.3927 -2.3927 -2.3927 -1.6367 -1.6367 -1.6367 -1.6367 4.1001 4.1001 4.1001 4.1001 4.8050 4.8050 4.8050 4.8050 5.7197 5.7197 5.7197 5.7197 6.0411 6.0411 6.0411 6.0411 6.6493 6.6493 6.6493 6.6493 7.4938 7.4938 7.4938 7.4938 7.8913 7.8913 7.8913 7.8913 10.4493 10.4493 10.4493 10.4493 10.6438 10.6438 10.6438 10.6438 k = 0.3542 0.2045 0.1478 ( 6504 PWs) bands (ev): -2.3617 -2.3617 -2.3617 -2.3617 -1.6170 -1.6170 -1.6170 -1.6170 4.0401 4.0401 4.0401 4.0401 4.8100 4.8100 4.8100 4.8100 5.7018 5.7018 5.7018 5.7018 6.0290 6.0290 6.0290 6.0290 6.6267 6.6267 6.6267 6.6267 7.4938 7.4938 7.4938 7.4938 7.8659 7.8659 7.8659 7.8659 10.4451 10.4451 10.4451 10.4451 10.7191 10.7191 10.7191 10.7191 k = 0.3646 0.2105 0.1478 ( 6504 PWs) bands (ev): -2.3328 -2.3328 -2.3328 -2.3328 -1.5968 -1.5968 -1.5968 -1.5968 3.9782 3.9782 3.9782 3.9782 4.8188 4.8188 4.8188 4.8188 5.6847 5.6847 5.6847 5.6847 6.0170 6.0170 6.0170 6.0170 6.6066 6.6066 6.6066 6.6066 7.4945 7.4945 7.4945 7.4945 7.8427 7.8427 7.8427 7.8427 10.4407 10.4407 10.4407 10.4407 10.7932 10.7932 10.7932 10.7932 k = 0.3750 0.2165 0.1478 ( 6508 PWs) bands (ev): -2.3060 -2.3060 -2.3060 -2.3060 -1.5764 -1.5764 -1.5764 -1.5764 3.9162 3.9162 3.9162 3.9162 4.8300 4.8300 4.8300 4.8300 5.6684 5.6684 5.6684 5.6684 6.0053 6.0053 6.0053 6.0053 6.5890 6.5890 6.5890 6.5890 7.4957 7.4957 7.4957 7.4957 7.8219 7.8219 7.8219 7.8219 10.4362 10.4362 10.4362 10.4362 10.8654 10.8654 10.8654 10.8654 k = 0.3854 0.2225 0.1478 ( 6508 PWs) bands (ev): -2.2815 -2.2815 -2.2815 -2.2815 -1.5559 -1.5559 -1.5559 -1.5559 3.8555 3.8555 3.8555 3.8555 4.8424 4.8424 4.8424 4.8424 5.6529 5.6529 5.6529 5.6529 5.9940 5.9940 5.9940 5.9940 6.5734 6.5734 6.5734 6.5734 7.4973 7.4973 7.4973 7.4973 7.8037 7.8037 7.8037 7.8037 10.4316 10.4316 10.4316 10.4316 10.9347 10.9347 10.9347 10.9347 k = 0.3958 0.2285 0.1478 ( 6498 PWs) bands (ev): -2.2594 -2.2594 -2.2594 -2.2594 -1.5357 -1.5357 -1.5357 -1.5357 3.7972 3.7972 3.7972 3.7972 4.8554 4.8554 4.8554 4.8554 5.6384 5.6384 5.6384 5.6384 5.9832 5.9832 5.9832 5.9832 6.5598 6.5598 6.5598 6.5598 7.4992 7.4992 7.4992 7.4992 7.7879 7.7879 7.7879 7.7879 10.4269 10.4269 10.4269 10.4269 11.0001 11.0001 11.0001 11.0001 k = 0.4062 0.2345 0.1478 ( 6506 PWs) bands (ev): -2.2395 -2.2395 -2.2395 -2.2395 -1.5160 -1.5160 -1.5160 -1.5160 3.7422 3.7422 3.7422 3.7422 4.8682 4.8682 4.8682 4.8682 5.6248 5.6248 5.6248 5.6248 5.9731 5.9731 5.9731 5.9731 6.5478 6.5478 6.5478 6.5478 7.5012 7.5012 7.5012 7.5012 7.7746 7.7746 7.7746 7.7746 10.4222 10.4222 10.4222 10.4222 11.0604 11.0604 11.0604 11.0604 k = 0.4167 0.2406 0.1478 ( 6518 PWs) bands (ev): -2.2219 -2.2219 -2.2219 -2.2219 -1.4972 -1.4972 -1.4972 -1.4972 3.6912 3.6912 3.6912 3.6912 4.8806 4.8806 4.8806 4.8806 5.6123 5.6123 5.6123 5.6123 5.9638 5.9638 5.9638 5.9638 6.5373 6.5373 6.5373 6.5373 7.5032 7.5032 7.5032 7.5032 7.7636 7.7636 7.7636 7.7636 10.4176 10.4176 10.4176 10.4176 11.1145 11.1145 11.1145 11.1145 k = 0.4271 0.2466 0.1478 ( 6514 PWs) bands (ev): -2.2066 -2.2066 -2.2066 -2.2066 -1.4795 -1.4795 -1.4795 -1.4795 3.6448 3.6448 3.6448 3.6448 4.8921 4.8921 4.8921 4.8921 5.6009 5.6009 5.6009 5.6009 5.9554 5.9554 5.9554 5.9554 6.5281 6.5281 6.5281 6.5281 7.5052 7.5052 7.5052 7.5052 7.7548 7.7548 7.7548 7.7548 10.4131 10.4131 10.4131 10.4131 11.1614 11.1614 11.1614 11.1614 k = 0.4375 0.2526 0.1478 ( 6516 PWs) bands (ev): -2.1936 -2.1936 -2.1936 -2.1936 -1.4634 -1.4634 -1.4634 -1.4634 3.6036 3.6036 3.6036 3.6036 4.9025 4.9025 4.9025 4.9025 5.5909 5.5909 5.5909 5.5909 5.9479 5.9479 5.9479 5.9479 6.5201 6.5201 6.5201 6.5201 7.5070 7.5070 7.5070 7.5070 7.7480 7.7480 7.7480 7.7480 10.4089 10.4089 10.4089 10.4089 11.2013 11.2013 11.2013 11.2013 k = 0.4479 0.2586 0.1478 ( 6508 PWs) bands (ev): -2.1826 -2.1826 -2.1826 -2.1826 -1.4491 -1.4491 -1.4491 -1.4491 3.5680 3.5680 3.5680 3.5680 4.9117 4.9117 4.9117 4.9117 5.5823 5.5823 5.5823 5.5823 5.9414 5.9414 5.9414 5.9414 6.5133 6.5133 6.5133 6.5133 7.5086 7.5086 7.5086 7.5086 7.7429 7.7429 7.7429 7.7429 10.4050 10.4050 10.4050 10.4050 11.2349 11.2349 11.2349 11.2349 k = 0.4583 0.2646 0.1478 ( 6500 PWs) bands (ev): -2.1738 -2.1738 -2.1738 -2.1738 -1.4369 -1.4369 -1.4369 -1.4369 3.5384 3.5384 3.5384 3.5384 4.9194 4.9194 4.9194 4.9194 5.5751 5.5751 5.5751 5.5751 5.9360 5.9360 5.9360 5.9360 6.5077 6.5077 6.5077 6.5077 7.5100 7.5100 7.5100 7.5100 7.7392 7.7392 7.7392 7.7392 10.4017 10.4017 10.4017 10.4017 11.2627 11.2627 11.2627 11.2627 k = 0.4688 0.2706 0.1478 ( 6506 PWs) bands (ev): -2.1669 -2.1669 -2.1669 -2.1669 -1.4272 -1.4272 -1.4272 -1.4272 3.5150 3.5150 3.5150 3.5150 4.9255 4.9255 4.9255 4.9255 5.5694 5.5694 5.5694 5.5694 5.9318 5.9318 5.9318 5.9318 6.5032 6.5032 6.5032 6.5032 7.5111 7.5111 7.5111 7.5111 7.7367 7.7367 7.7367 7.7367 10.3989 10.3989 10.3989 10.3989 11.2849 11.2849 11.2849 11.2849 k = 0.4792 0.2766 0.1478 ( 6512 PWs) bands (ev): -2.1621 -2.1621 -2.1621 -2.1621 -1.4201 -1.4201 -1.4201 -1.4201 3.4981 3.4981 3.4981 3.4981 4.9299 4.9299 4.9299 4.9299 5.5653 5.5653 5.5653 5.5653 5.9287 5.9287 5.9287 5.9287 6.5000 6.5000 6.5000 6.5000 7.5119 7.5119 7.5119 7.5119 7.7351 7.7351 7.7351 7.7351 10.3969 10.3969 10.3969 10.3969 11.3012 11.3012 11.3012 11.3012 k = 0.4896 0.2827 0.1478 ( 6512 PWs) bands (ev): -2.1592 -2.1592 -2.1592 -2.1592 -1.4158 -1.4158 -1.4158 -1.4158 3.4879 3.4879 3.4879 3.4879 4.9326 4.9326 4.9326 4.9326 5.5629 5.5629 5.5629 5.5629 5.9269 5.9269 5.9269 5.9269 6.4980 6.4980 6.4980 6.4980 7.5124 7.5124 7.5124 7.5124 7.7342 7.7342 7.7342 7.7342 10.3957 10.3957 10.3957 10.3957 11.3112 11.3112 11.3112 11.3112 k = 0.5000 0.2887 0.1478 ( 6512 PWs) bands (ev): -2.1583 -2.1583 -2.1583 -2.1583 -1.4143 -1.4143 -1.4143 -1.4143 3.4845 3.4845 3.4845 3.4845 4.9335 4.9335 4.9335 4.9335 5.5621 5.5621 5.5621 5.5621 5.9263 5.9263 5.9263 5.9263 6.4974 6.4974 6.4974 6.4974 7.5125 7.5125 7.5125 7.5125 7.7339 7.7339 7.7339 7.7339 10.3952 10.3952 10.3952 10.3952 11.3146 11.3146 11.3146 11.3146 k = 0.5000 0.2887 0.1478 ( 6512 PWs) bands (ev): -2.1583 -2.1583 -2.1583 -2.1583 -1.4143 -1.4143 -1.4143 -1.4143 3.4845 3.4845 3.4845 3.4845 4.9335 4.9335 4.9335 4.9335 5.5621 5.5621 5.5621 5.5621 5.9263 5.9263 5.9263 5.9263 6.4974 6.4974 6.4974 6.4974 7.5125 7.5125 7.5125 7.5125 7.7339 7.7339 7.7339 7.7339 10.3952 10.3952 10.3952 10.3952 11.3146 11.3146 11.3146 11.3146 k = 0.4940 0.2990 0.1478 ( 6506 PWs) bands (ev): -2.1578 -2.1578 -2.1578 -2.1578 -1.4147 -1.4147 -1.4136 -1.4136 3.4857 3.4857 3.4863 3.4863 4.9333 4.9333 4.9334 4.9334 5.5627 5.5627 5.5629 5.5629 5.9224 5.9224 5.9260 5.9260 6.4970 6.4970 6.4977 6.4977 7.4755 7.4755 7.4793 7.4793 7.7650 7.7650 7.7702 7.7702 10.3974 10.3974 10.3981 10.3981 11.3084 11.3084 11.3130 11.3130 k = 0.4881 0.3093 0.1478 ( 6514 PWs) bands (ev): -2.1565 -2.1565 -2.1564 -2.1564 -1.4149 -1.4149 -1.4126 -1.4126 3.4900 3.4900 3.4910 3.4910 4.9328 4.9328 4.9331 4.9331 5.5647 5.5647 5.5651 5.5651 5.9143 5.9143 5.9215 5.9215 6.4965 6.4965 6.4980 6.4980 7.4005 7.4005 7.4048 7.4048 7.8346 7.8346 7.8416 7.8416 10.4044 10.4044 10.4060 10.4060 11.2947 11.2947 11.3039 11.3039 k = 0.4821 0.3196 0.1478 ( 6514 PWs) bands (ev): -2.1542 -2.1542 -2.1541 -2.1541 -1.4147 -1.4147 -1.4112 -1.4112 3.4971 3.4971 3.4986 3.4986 4.9319 4.9319 4.9324 4.9324 5.5680 5.5680 5.5687 5.5687 5.9022 5.9022 5.9128 5.9128 6.4957 6.4957 6.4981 6.4981 7.3136 7.3136 7.3169 7.3169 7.9150 7.9150 7.9226 7.9226 10.4158 10.4158 10.4182 10.4182 11.2741 11.2741 11.2876 11.2876 k = 0.4762 0.3299 0.1478 ( 6520 PWs) bands (ev): -2.1511 -2.1511 -2.1509 -2.1509 -1.4142 -1.4142 -1.4096 -1.4096 3.5072 3.5072 3.5092 3.5092 4.9308 4.9308 4.9314 4.9314 5.5727 5.5727 5.5736 5.5736 5.8864 5.8864 5.9003 5.9003 6.4945 6.4945 6.4977 6.4977 7.2223 7.2223 7.2238 7.2238 7.9983 7.9983 8.0058 8.0058 10.4309 10.4309 10.4341 10.4341 11.2476 11.2476 11.2652 11.2652 k = 0.4702 0.3402 0.1478 ( 6508 PWs) bands (ev): -2.1471 -2.1471 -2.1469 -2.1469 -1.4134 -1.4134 -1.4077 -1.4077 3.5202 3.5202 3.5227 3.5227 4.9293 4.9293 4.9301 4.9301 5.5785 5.5785 5.5797 5.5797 5.8673 5.8673 5.8841 5.8841 6.4924 6.4924 6.4966 6.4966 7.1284 7.1284 7.1293 7.1293 8.0820 8.0820 8.0893 8.0893 10.4484 10.4484 10.4526 10.4526 11.2169 11.2169 11.2380 11.2380 k = 0.4643 0.3505 0.1478 ( 6518 PWs) bands (ev): -2.1424 -2.1424 -2.1421 -2.1421 -1.4123 -1.4123 -1.4055 -1.4055 3.5362 3.5362 3.5391 3.5391 4.9275 4.9275 4.9284 4.9284 5.5853 5.5853 5.5869 5.5869 5.8450 5.8450 5.8646 5.8646 6.4891 6.4891 6.4946 6.4946 7.0323 7.0323 7.0363 7.0363 8.1654 8.1654 8.1721 8.1721 10.4669 10.4669 10.4722 10.4722 11.1838 11.1838 11.2078 11.2078 k = 0.4583 0.3608 0.1478 ( 6514 PWs) bands (ev): -2.1368 -2.1368 -2.1366 -2.1366 -1.4109 -1.4109 -1.4030 -1.4030 3.5549 3.5549 3.5582 3.5582 4.9253 4.9253 4.9264 4.9264 5.5929 5.5929 5.5949 5.5949 5.8200 5.8200 5.8422 5.8422 6.4841 6.4841 6.4912 6.4912 6.9365 6.9365 6.9444 6.9444 8.2480 8.2480 8.2542 8.2542 10.4845 10.4845 10.4911 10.4911 11.1505 11.1505 11.1766 11.1766 k = 0.4524 0.3712 0.1478 ( 6506 PWs) bands (ev): -2.1306 -2.1306 -2.1303 -2.1303 -1.4092 -1.4092 -1.4003 -1.4003 3.5764 3.5764 3.5801 3.5801 4.9228 4.9228 4.9239 4.9239 5.6007 5.6007 5.6032 5.6032 5.7929 5.7929 5.8172 5.8172 6.4766 6.4766 6.4863 6.4863 6.8419 6.8419 6.8550 6.8550 8.3301 8.3301 8.3355 8.3355 10.4991 10.4991 10.5073 10.5073 11.1188 11.1188 11.1465 11.1465 k = 0.4464 0.3815 0.1478 ( 6506 PWs) bands (ev): -2.1238 -2.1238 -2.1235 -2.1235 -1.4072 -1.4072 -1.3972 -1.3972 3.6007 3.6007 3.6047 3.6047 4.9198 4.9198 4.9211 4.9211 5.6078 5.6078 5.6108 5.6108 5.7647 5.7647 5.7905 5.7905 6.4659 6.4659 6.4794 6.4794 6.7497 6.7497 6.7697 6.7697 8.4115 8.4115 8.4161 8.4161 10.5085 10.5085 10.5186 10.5186 11.0907 11.0907 11.1197 11.1197 k = 0.4405 0.3918 0.1478 ( 6510 PWs) bands (ev): -2.1165 -2.1165 -2.1162 -2.1162 -1.4049 -1.4049 -1.3939 -1.3939 3.6276 3.6276 3.6319 3.6319 4.9164 4.9164 4.9179 4.9179 5.6124 5.6124 5.6153 5.6153 5.7375 5.7375 5.7638 5.7638 6.4502 6.4502 6.4696 6.4696 6.6616 6.6616 6.6909 6.6909 8.4925 8.4925 8.4962 8.4962 10.5109 10.5109 10.5231 10.5231 11.0673 11.0673 11.0974 11.0974 k = 0.4345 0.4021 0.1478 ( 6506 PWs) bands (ev): -2.1087 -2.1087 -2.1084 -2.1084 -1.4023 -1.4023 -1.3902 -1.3902 3.6571 3.6571 3.6616 3.6616 4.9125 4.9125 4.9142 4.9142 5.6106 5.6106 5.6112 5.6112 5.7166 5.7166 5.7407 5.7407 6.4271 6.4271 6.4547 6.4547 6.5804 6.5804 6.6220 6.6220 8.5731 8.5731 8.5759 8.5759 10.5050 10.5050 10.5195 10.5195 11.0488 11.0488 11.0804 11.0804 k = 0.4286 0.4124 0.1478 ( 6516 PWs) bands (ev): -2.1005 -2.1005 -2.1002 -2.1002 -1.3994 -1.3994 -1.3864 -1.3864 3.6891 3.6891 3.6938 3.6938 4.9081 4.9081 4.9101 4.9101 5.5917 5.5917 5.5964 5.5964 5.7085 5.7085 5.7267 5.7267 6.3935 6.3935 6.4275 6.4275 6.5146 6.5146 6.5670 6.5670 8.6537 8.6537 8.6555 8.6555 10.4908 10.4908 10.5077 10.5077 11.0341 11.0341 11.0677 11.0677 k = 0.4226 0.4227 0.1478 ( 6516 PWs) bands (ev): -2.0921 -2.0921 -2.0918 -2.0918 -1.3962 -1.3962 -1.3822 -1.3822 3.7235 3.7235 3.7282 3.7282 4.9033 4.9033 4.9057 4.9057 5.5570 5.5570 5.5669 5.5669 5.7125 5.7125 5.7246 5.7246 6.3494 6.3494 6.3775 6.3775 6.4755 6.4755 6.5268 6.5268 8.7343 8.7343 8.7351 8.7351 10.4693 10.4693 10.4884 10.4884 11.0207 11.0207 11.0570 11.0570 k = 0.4167 0.4330 0.1478 ( 6516 PWs) bands (ev): -2.0836 -2.0836 -2.0832 -2.0832 -1.3927 -1.3927 -1.3779 -1.3779 3.7601 3.7601 3.7648 3.7648 4.8978 4.8978 4.9007 4.9007 5.5125 5.5125 5.5248 5.5248 5.7234 5.7234 5.7312 5.7312 6.2993 6.2993 6.3154 6.3154 6.4531 6.4531 6.4976 6.4976 8.8149 8.8149 8.8150 8.8150 10.4420 10.4420 10.4630 10.4630 11.0055 11.0055 11.0451 11.0451 k = 0.4107 0.4433 0.1478 ( 6516 PWs) bands (ev): -2.0750 -2.0750 -2.0746 -2.0746 -1.3890 -1.3890 -1.3733 -1.3733 3.7989 3.7989 3.8034 3.8034 4.8918 4.8918 4.8954 4.8954 5.4612 5.4612 5.4741 5.4741 5.7376 5.7376 5.7427 5.7427 6.2487 6.2487 6.2540 6.2540 6.4356 6.4356 6.4745 6.4745 8.8948 8.8948 8.8960 8.8960 10.4107 10.4107 10.4334 10.4334 10.9857 10.9857 11.0284 11.0284 k = 0.4048 0.4536 0.1478 ( 6508 PWs) bands (ev): -2.0664 -2.0664 -2.0661 -2.0661 -1.3851 -1.3851 -1.3686 -1.3686 3.8396 3.8396 3.8438 3.8438 4.8850 4.8850 4.8897 4.8897 5.4051 5.4051 5.4172 5.4172 5.7537 5.7537 5.7569 5.7569 6.1974 6.1974 6.2010 6.2010 6.4191 6.4191 6.4545 6.4545 8.9750 8.9750 8.9773 8.9773 10.3768 10.3768 10.4011 10.4011 10.9593 10.9593 11.0040 11.0040 k = 0.3988 0.4639 0.1478 ( 6502 PWs) bands (ev): -2.0580 -2.0580 -2.0577 -2.0577 -1.3810 -1.3810 -1.3637 -1.3637 3.8821 3.8821 3.8858 3.8858 4.8773 4.8773 4.8835 4.8835 5.3455 5.3455 5.3560 5.3560 5.7708 5.7708 5.7724 5.7724 6.1469 6.1469 6.1580 6.1580 6.4028 6.4028 6.4361 6.4361 9.0553 9.0553 9.0589 9.0589 10.3418 10.3418 10.3675 10.3675 10.9256 10.9256 10.9708 10.9708 k = 0.3929 0.4743 0.1478 ( 6510 PWs) bands (ev): -2.0499 -2.0499 -2.0497 -2.0497 -1.3768 -1.3768 -1.3588 -1.3588 3.9261 3.9261 3.9293 3.9293 4.8685 4.8685 4.8767 4.8767 5.2836 5.2836 5.2918 5.2918 5.7884 5.7884 5.7887 5.7887 6.1027 6.1027 6.1202 6.1202 6.3865 6.3865 6.4185 6.4185 9.1356 9.1356 9.1405 9.1405 10.3066 10.3066 10.3339 10.3339 10.8850 10.8850 10.9293 10.9293 k = 0.3869 0.4846 0.1478 ( 6498 PWs) bands (ev): -2.0422 -2.0422 -2.0420 -2.0420 -1.3725 -1.3725 -1.3539 -1.3539 3.9715 3.9715 3.9738 3.9738 4.8579 4.8579 4.8691 4.8691 5.2212 5.2212 5.2265 5.2265 5.8052 5.8052 5.8061 5.8061 6.0645 6.0645 6.0875 6.0875 6.3703 6.3703 6.4015 6.4015 9.2155 9.2155 9.2220 9.2220 10.2721 10.2721 10.3013 10.3013 10.8385 10.8385 10.8810 10.8810 k = 0.3810 0.4949 0.1478 ( 6498 PWs) bands (ev): -2.0350 -2.0350 -2.0347 -2.0347 -1.3681 -1.3681 -1.3489 -1.3489 4.0178 4.0178 4.0189 4.0189 4.8448 4.8448 4.8605 4.8605 5.1604 5.1604 5.1616 5.1616 5.8214 5.8214 5.8236 5.8236 6.0319 6.0319 6.0597 6.0597 6.3543 6.3543 6.3852 6.3852 9.2944 9.2944 9.3029 9.3029 10.2391 10.2391 10.2707 10.2707 10.7876 10.7876 10.8277 10.8277 k = 0.3750 0.5052 0.1478 ( 6502 PWs) bands (ev): -2.0283 -2.0283 -2.0281 -2.0281 -1.3639 -1.3639 -1.3442 -1.3442 4.0643 4.0643 4.0648 4.0648 4.8279 4.8279 4.8500 4.8500 5.0994 5.0994 5.1036 5.1036 5.8370 5.8370 5.8406 5.8406 6.0043 6.0043 6.0364 6.0364 6.3390 6.3390 6.3697 6.3697 9.3716 9.3716 9.3825 9.3825 10.2086 10.2086 10.2432 10.2432 10.7335 10.7335 10.7709 10.7709 k = 0.3690 0.5155 0.1478 ( 6510 PWs) bands (ev): -2.0223 -2.0223 -2.0221 -2.0221 -1.3598 -1.3598 -1.3396 -1.3396 4.1091 4.1091 4.1117 4.1117 4.8058 4.8058 4.8364 4.8364 5.0426 5.0426 5.0538 5.0538 5.8515 5.8515 5.8566 5.8566 5.9815 5.9815 6.0173 6.0173 6.3244 6.3244 6.3552 6.3552 9.4456 9.4456 9.4595 9.4595 10.1816 10.1816 10.2202 10.2202 10.6775 10.6775 10.7119 10.7119 k = 0.3631 0.5258 0.1478 ( 6506 PWs) bands (ev): -2.0171 -2.0171 -2.0169 -2.0169 -1.3560 -1.3560 -1.3355 -1.3355 4.1525 4.1525 4.1579 4.1579 4.7772 4.7772 4.8180 4.8180 4.9946 4.9946 5.0137 5.0137 5.8644 5.8644 5.8712 5.8712 5.9628 5.9628 6.0022 6.0022 6.3112 6.3112 6.3421 6.3421 9.5145 9.5145 9.5323 9.5323 10.1596 10.1596 10.2036 10.2036 10.6206 10.6206 10.6518 10.6518 k = 0.3571 0.5361 0.1478 ( 6502 PWs) bands (ev): -2.0127 -2.0127 -2.0125 -2.0125 -1.3526 -1.3526 -1.3317 -1.3317 4.1932 4.1932 4.2021 4.2021 4.7430 4.7430 4.7938 4.7938 4.9585 4.9585 4.9842 4.9842 5.8752 5.8752 5.8839 5.8839 5.9480 5.9480 5.9907 5.9907 6.2996 6.2996 6.3307 6.3307 9.5756 9.5756 9.5980 9.5980 10.1449 10.1449 10.1958 10.1958 10.5642 10.5642 10.5917 10.5917 k = 0.3512 0.5464 0.1478 ( 6502 PWs) bands (ev): -2.0091 -2.0091 -2.0090 -2.0090 -1.3497 -1.3497 -1.3286 -1.3286 4.2293 4.2293 4.2425 4.2425 4.7068 4.7068 4.7656 4.7656 4.9346 4.9346 4.9643 4.9643 5.8835 5.8835 5.8940 5.8940 5.9372 5.9372 5.9828 5.9828 6.2901 6.2901 6.3212 6.3212 9.6255 9.6255 9.6528 9.6528 10.1401 10.1401 10.1993 10.1993 10.5097 10.5097 10.5327 10.5327 k = 0.3452 0.5567 0.1478 ( 6494 PWs) bands (ev): -2.0066 -2.0066 -2.0064 -2.0064 -1.3475 -1.3475 -1.3262 -1.3262 4.2581 4.2581 4.2762 4.2762 4.6738 4.6738 4.7391 4.7391 4.9205 4.9205 4.9520 4.9520 5.8890 5.8890 5.9007 5.9007 5.9304 5.9304 5.9781 5.9781 6.2830 6.2830 6.3142 6.3142 9.6612 9.6612 9.6927 9.6927 10.1466 10.1466 10.2155 10.2155 10.4600 10.4600 10.4766 10.4766 k = 0.3393 0.5670 0.1478 ( 6498 PWs) bands (ev): -2.0050 -2.0050 -2.0048 -2.0048 -1.3460 -1.3460 -1.3246 -1.3246 4.2768 4.2768 4.2991 4.2991 4.6504 4.6504 4.7205 4.7205 4.9132 4.9132 4.9453 4.9453 5.8919 5.8919 5.9036 5.9036 5.9277 5.9277 5.9758 5.9758 6.2787 6.2787 6.3099 6.3099 9.6815 9.6815 9.7155 9.7155 10.1610 10.1610 10.2406 10.2406 10.4209 10.4209 10.4288 10.4288 k = 0.3333 0.5774 0.1478 ( 6504 PWs) bands (ev): -2.0045 -2.0045 -2.0043 -2.0043 -1.3455 -1.3455 -1.3241 -1.3241 4.2832 4.2832 4.3071 4.3071 4.6420 4.6420 4.7139 4.7139 4.9109 4.9109 4.9432 4.9432 5.8927 5.8927 5.9040 5.9040 5.9274 5.9274 5.9752 5.9752 6.2772 6.2772 6.3084 6.3084 9.6877 9.6877 9.7223 9.7223 10.1700 10.1700 10.2564 10.2564 10.4045 10.4045 10.4062 10.4062 k = 0.3333 0.5774 0.1478 ( 6504 PWs) bands (ev): -2.0045 -2.0045 -2.0043 -2.0043 -1.3455 -1.3455 -1.3241 -1.3241 4.2832 4.2832 4.3071 4.3071 4.6420 4.6420 4.7139 4.7139 4.9109 4.9109 4.9432 4.9432 5.8927 5.8927 5.9040 5.9040 5.9274 5.9274 5.9752 5.9752 6.2772 6.2772 6.3084 6.3084 9.6877 9.6877 9.7223 9.7223 10.1700 10.1700 10.2564 10.2564 10.4045 10.4045 10.4062 10.4062 k = 0.3274 0.5670 0.1478 ( 6490 PWs) bands (ev): -2.0050 -2.0050 -2.0048 -2.0048 -1.3461 -1.3461 -1.3247 -1.3247 4.2773 4.2773 4.2997 4.2997 4.6499 4.6499 4.7200 4.7200 4.9131 4.9131 4.9452 4.9452 5.8920 5.8920 5.9042 5.9042 5.9272 5.9272 5.9756 5.9756 6.2786 6.2786 6.3099 6.3099 9.6826 9.6826 9.7169 9.7169 10.1575 10.1575 10.2368 10.2368 10.4229 10.4229 10.4315 10.4315 k = 0.3214 0.5567 0.1478 ( 6498 PWs) bands (ev): -2.0067 -2.0067 -2.0065 -2.0065 -1.3478 -1.3478 -1.3265 -1.3265 4.2619 4.2619 4.2806 4.2806 4.6704 4.6704 4.7362 4.7362 4.9200 4.9200 4.9514 4.9514 5.8903 5.8903 5.9049 5.9049 5.9264 5.9264 5.9766 5.9766 6.2828 6.2828 6.3142 6.3142 9.6695 9.6695 9.7032 9.7032 10.1242 10.1242 10.1936 10.1936 10.4714 10.4714 10.4897 10.4897 k = 0.3155 0.5464 0.1478 ( 6500 PWs) bands (ev): -2.0095 -2.0095 -2.0093 -2.0093 -1.3509 -1.3509 -1.3298 -1.3298 4.2409 4.2409 4.2553 4.2553 4.6976 4.6976 4.7576 4.7576 4.9324 4.9324 4.9621 4.9621 5.8876 5.8876 5.9057 5.9057 5.9259 5.9259 5.9784 5.9784 6.2894 6.2894 6.3213 6.3213 9.6509 9.6509 9.6843 9.6843 10.0805 10.0805 10.1438 10.1438 10.5363 10.5363 10.5608 10.5608 k = 0.3095 0.5361 0.1478 ( 6496 PWs) bands (ev): -2.0135 -2.0135 -2.0134 -2.0134 -1.3554 -1.3554 -1.3345 -1.3345 4.2175 4.2175 4.2281 4.2281 4.7264 4.7264 4.7795 4.7795 4.9517 4.9517 4.9781 4.9781 5.8841 5.8841 5.9050 5.9050 5.9277 5.9277 5.9811 5.9811 6.2980 6.2980 6.3308 6.3308 9.6283 9.6283 9.6618 9.6618 10.0330 10.0330 10.0932 10.0932 10.6086 10.6086 10.6367 10.6367 k = 0.3036 0.5258 0.1478 ( 6496 PWs) bands (ev): -2.0188 -2.0188 -2.0186 -2.0186 -1.3614 -1.3614 -1.3408 -1.3408 4.1945 4.1945 4.2017 4.2017 4.7535 4.7535 4.7986 4.7986 4.9786 4.9786 5.0000 5.0000 5.8797 5.8797 5.9019 5.9019 5.9333 5.9333 5.9852 5.9852 6.3085 6.3085 6.3425 6.3425 9.6029 9.6029 9.6368 9.6368 9.9854 9.9854 10.0442 10.0442 10.6828 10.6828 10.7131 10.7131 k = 0.2976 0.5155 0.1478 ( 6502 PWs) bands (ev): -2.0253 -2.0253 -2.0252 -2.0252 -1.3689 -1.3689 -1.3486 -1.3486 4.1734 4.1734 4.1780 4.1780 4.7766 4.7766 4.8136 4.8136 5.0125 5.0125 5.0280 5.0280 5.8744 5.8744 5.8972 5.8972 5.9421 5.9421 5.9911 5.9911 6.3203 6.3203 6.3562 6.3562 9.5750 9.5750 9.6094 9.6094 9.9398 9.9398 9.9979 9.9979 10.7556 10.7556 10.7866 10.7866 k = 0.2917 0.5052 0.1478 ( 6506 PWs) bands (ev): -2.0332 -2.0332 -2.0331 -2.0331 -1.3780 -1.3780 -1.3581 -1.3581 4.1555 4.1555 4.1578 4.1578 4.7951 4.7951 4.8247 4.8247 5.0518 5.0518 5.0615 5.0615 5.8686 5.8686 5.8920 5.8920 5.9538 5.9538 5.9992 5.9992 6.3334 6.3334 6.3716 6.3716 9.5445 9.5445 9.5794 9.5794 9.8980 9.8980 9.9557 9.9557 10.8237 10.8237 10.8540 10.8540 k = 0.2857 0.4949 0.1478 ( 6494 PWs) bands (ev): -2.0425 -2.0425 -2.0424 -2.0424 -1.3887 -1.3887 -1.3693 -1.3693 4.1415 4.1415 4.1419 4.1419 4.8092 4.8092 4.8328 4.8328 5.0945 5.0945 5.0995 5.0995 5.8623 5.8623 5.8869 5.8869 5.9678 5.9678 6.0094 6.0094 6.3477 6.3477 6.3885 6.3885 9.5114 9.5114 9.5460 9.5460 9.8617 9.8617 9.9186 9.9186 10.8838 10.8838 10.9111 10.9111 k = 0.2798 0.4846 0.1478 ( 6494 PWs) bands (ev): -2.0531 -2.0531 -2.0531 -2.0531 -1.4009 -1.4009 -1.3820 -1.3820 4.1307 4.1307 4.1319 4.1319 4.8196 4.8196 4.8386 4.8386 5.1393 5.1393 5.1404 5.1404 5.8559 5.8559 5.8825 5.8825 5.9842 5.9842 6.0220 6.0220 6.3629 6.3629 6.4070 6.4070 9.4752 9.4752 9.5088 9.5088 9.8321 9.8321 9.8875 9.8875 10.9322 10.9322 10.9534 10.9534 k = 0.2738 0.4743 0.1478 ( 6494 PWs) bands (ev): -2.0653 -2.0653 -2.0653 -2.0653 -1.4146 -1.4146 -1.3962 -1.3962 4.1243 4.1243 4.1270 4.1270 4.8269 4.8269 4.8424 4.8424 5.1833 5.1833 5.1850 5.1850 5.8497 5.8497 5.8790 5.8790 6.0028 6.0028 6.0371 6.0371 6.3793 6.3793 6.4269 6.4269 9.4358 9.4358 9.4674 9.4674 9.8101 9.8101 9.8632 9.8632 10.9652 10.9652 10.9772 10.9772 k = 0.2679 0.4639 0.1478 ( 6502 PWs) bands (ev): -2.0790 -2.0790 -2.0790 -2.0790 -1.4296 -1.4296 -1.4118 -1.4118 4.1229 4.1229 4.1270 4.1270 4.8315 4.8315 4.8446 4.8446 5.2271 5.2271 5.2309 5.2309 5.8439 5.8439 5.8765 5.8765 6.0237 6.0237 6.0546 6.0546 6.3970 6.3970 6.4484 6.4484 9.3932 9.3932 9.4221 9.4221 9.7958 9.7958 9.8458 9.8458 10.9801 10.9801 10.9813 10.9813 k = 0.2619 0.4536 0.1478 ( 6508 PWs) bands (ev): -2.0944 -2.0944 -2.0944 -2.0944 -1.4458 -1.4458 -1.4287 -1.4287 4.1264 4.1264 4.1318 4.1318 4.8337 4.8337 4.8451 4.8451 5.2713 5.2713 5.2765 5.2765 5.8386 5.8386 5.8753 5.8753 6.0469 6.0469 6.0746 6.0746 6.4159 6.4159 6.4715 6.4715 9.3478 9.3478 9.3737 9.3737 9.7888 9.7888 9.8353 9.8353 10.9678 10.9678 10.9771 10.9771 k = 0.2560 0.4433 0.1478 ( 6508 PWs) bands (ev): -2.1115 -2.1115 -2.1115 -2.1115 -1.4631 -1.4631 -1.4467 -1.4467 4.1347 4.1347 4.1416 4.1416 4.8339 4.8339 4.8441 4.8441 5.3155 5.3155 5.3218 5.3218 5.8341 5.8341 5.8751 5.8751 6.0724 6.0724 6.0972 6.0972 6.4365 6.4365 6.4961 6.4961 9.3001 9.3001 9.3229 9.3229 9.7886 9.7886 9.8316 9.8316 10.9406 10.9406 10.9585 10.9585 k = 0.2500 0.4330 0.1478 ( 6508 PWs) bands (ev): -2.1304 -2.1304 -2.1303 -2.1303 -1.4813 -1.4813 -1.4656 -1.4656 4.1477 4.1477 4.1560 4.1560 4.8322 4.8322 4.8413 4.8413 5.3594 5.3594 5.3664 5.3664 5.8303 5.8303 5.8760 5.8760 6.1001 6.1001 6.1223 6.1223 6.4588 6.4588 6.5225 6.5225 9.2507 9.2507 9.2706 9.2706 9.7944 9.7944 9.8340 9.8340 10.9034 10.9034 10.9277 10.9277 k = 0.2440 0.4227 0.1478 ( 6508 PWs) bands (ev): -2.1511 -2.1511 -2.1510 -2.1510 -1.5002 -1.5002 -1.4852 -1.4852 4.1651 4.1651 4.1748 4.1748 4.8288 4.8288 4.8370 4.8370 5.4031 5.4031 5.4106 5.4106 5.8273 5.8273 5.8777 5.8777 6.1302 6.1302 6.1501 6.1501 6.4829 6.4829 6.5505 6.5505 9.2002 9.2002 9.2174 9.2174 9.8058 9.8058 9.8421 9.8421 10.8589 10.8589 10.8877 10.8877 k = 0.2381 0.4124 0.1478 ( 6504 PWs) bands (ev): -2.1736 -2.1736 -2.1736 -2.1736 -1.5196 -1.5196 -1.5053 -1.5053 4.1864 4.1864 4.1978 4.1978 4.8240 4.8240 4.8312 4.8312 5.4466 5.4466 5.4544 5.4544 5.8251 5.8251 5.8801 5.8801 6.1626 6.1626 6.1804 6.1804 6.5091 6.5091 6.5804 6.5804 9.1494 9.1494 9.1642 9.1642 9.8220 9.8220 9.8553 9.8553 10.8089 10.8089 10.8408 10.8408 k = 0.2321 0.4021 0.1478 ( 6504 PWs) bands (ev): -2.1981 -2.1981 -2.1980 -2.1980 -1.5393 -1.5393 -1.5257 -1.5257 4.2111 4.2111 4.2243 4.2243 4.8182 4.8182 4.8242 4.8242 5.4900 5.4900 5.4980 5.4980 5.8236 5.8236 5.8830 5.8830 6.1972 6.1972 6.2131 6.2131 6.5374 6.5374 6.6120 6.6120 9.0987 9.0987 9.1114 9.1114 9.8427 9.8427 9.8731 9.8731 10.7547 10.7547 10.7887 10.7887 k = 0.2262 0.3918 0.1478 ( 6502 PWs) bands (ev): -2.2244 -2.2244 -2.2244 -2.2244 -1.5591 -1.5591 -1.5463 -1.5463 4.2385 4.2385 4.2538 4.2538 4.8119 4.8119 4.8165 4.8165 5.5334 5.5334 5.5416 5.5416 5.8229 5.8229 5.8863 5.8863 6.2340 6.2340 6.2481 6.2481 6.5679 6.5679 6.6454 6.6454 9.0486 9.0486 9.0595 9.0595 9.8672 9.8672 9.8950 9.8950 10.6972 10.6972 10.7326 10.7326 k = 0.2202 0.3815 0.1478 ( 6502 PWs) bands (ev): -2.2527 -2.2527 -2.2527 -2.2527 -1.5788 -1.5788 -1.5667 -1.5667 4.2676 4.2676 4.2854 4.2854 4.8060 4.8060 4.8088 4.8088 5.5769 5.5769 5.5853 5.5853 5.8230 5.8230 5.8901 5.8901 6.2728 6.2728 6.2852 6.2852 6.6004 6.6004 6.6804 6.6804 8.9998 8.9998 9.0091 9.0091 9.8951 9.8951 9.9204 9.9204 10.6372 10.6372 10.6733 10.6733 k = 0.2143 0.3712 0.1478 ( 6510 PWs) bands (ev): -2.2828 -2.2828 -2.2828 -2.2828 -1.5982 -1.5982 -1.5870 -1.5870 4.2972 4.2972 4.3177 4.3177 4.8016 4.8016 4.8021 4.8021 5.6206 5.6206 5.6294 5.6294 5.8238 5.8238 5.8943 5.8943 6.3134 6.3134 6.3242 6.3242 6.6351 6.6351 6.7172 6.7172 8.9525 8.9525 8.9604 8.9604 9.9259 9.9259 9.9488 9.9488 10.5751 10.5751 10.6116 10.6116 k = 0.2083 0.3608 0.1478 ( 6510 PWs) bands (ev): -2.3147 -2.3147 -2.3147 -2.3147 -1.6173 -1.6173 -1.6068 -1.6068 4.3257 4.3257 4.3491 4.3491 4.7981 4.7981 4.8002 4.8002 5.6643 5.6643 5.6739 5.6739 5.8255 5.8255 5.8993 5.8993 6.3556 6.3556 6.3647 6.3647 6.6717 6.6717 6.7555 6.7555 8.9072 8.9072 8.9140 8.9140 9.9589 9.9589 9.9794 9.9794 10.5118 10.5118 10.5485 10.5485 k = 0.2024 0.3505 0.1478 ( 6508 PWs) bands (ev): -2.3483 -2.3483 -2.3482 -2.3482 -1.6360 -1.6360 -1.6262 -1.6262 4.3510 4.3510 4.3774 4.3774 4.7990 4.7990 4.8037 4.8037 5.7078 5.7078 5.7186 5.7186 5.8285 5.8285 5.9052 5.9052 6.3992 6.3992 6.4065 6.4065 6.7102 6.7102 6.7954 6.7954 8.8644 8.8644 8.8702 8.8702 9.9932 9.9932 10.0115 10.0115 10.4481 10.4481 10.4848 10.4848 k = 0.1964 0.3402 0.1478 ( 6498 PWs) bands (ev): -2.3834 -2.3834 -2.3833 -2.3833 -1.6541 -1.6541 -1.6451 -1.6451 4.3711 4.3711 4.3999 4.3999 4.8071 4.8071 4.8141 4.8141 5.7507 5.7507 5.7630 5.7630 5.8335 5.8335 5.9129 5.9129 6.4439 6.4439 6.4493 6.4493 6.7505 6.7505 6.8368 6.8368 8.8244 8.8244 8.8293 8.8293 10.0276 10.0276 10.0435 10.0435 10.3854 10.3854 10.4219 10.4219 k = 0.1905 0.3299 0.1478 ( 6498 PWs) bands (ev): -2.4199 -2.4199 -2.4197 -2.4197 -1.6717 -1.6717 -1.6633 -1.6633 4.3840 4.3840 4.4142 4.4142 4.8249 4.8249 4.8332 4.8332 5.7919 5.7919 5.8034 5.8034 5.8440 5.8440 5.9232 5.9232 6.4896 6.4896 6.4928 6.4928 6.7925 6.7925 6.8796 6.8796 8.7877 8.7877 8.7918 8.7918 10.0593 10.0593 10.0723 10.0723 10.3268 10.3268 10.3626 10.3626 k = 0.1845 0.3196 0.1478 ( 6498 PWs) bands (ev): -2.4576 -2.4576 -2.4573 -2.4573 -1.6886 -1.6886 -1.6809 -1.6809 4.3887 4.3887 4.4191 4.4191 4.8533 4.8533 4.8618 4.8618 5.8277 5.8277 5.8296 5.8296 5.8722 5.8722 5.9379 5.9379 6.5359 6.5359 6.5368 6.5368 6.8362 6.8362 6.9238 6.9238 8.7545 8.7545 8.7581 8.7581 10.0824 10.0824 10.0903 10.0903 10.2799 10.2799 10.3128 10.3128 k = 0.1786 0.3093 0.1478 ( 6494 PWs) bands (ev): -2.4962 -2.4962 -2.4960 -2.4960 -1.7049 -1.7049 -1.6979 -1.6979 4.3856 4.3856 4.4148 4.4148 4.8921 4.8921 4.8995 4.8995 5.8390 5.8390 5.8616 5.8616 5.9149 5.9149 5.9594 5.9594 6.5810 6.5810 6.5829 6.5829 6.8815 6.8815 6.9694 6.9694 8.7254 8.7254 8.7284 8.7284 10.0819 10.0819 10.0845 10.0845 10.2602 10.2602 10.2848 10.2848 k = 0.1726 0.2990 0.1478 ( 6486 PWs) bands (ev): -2.5357 -2.5357 -2.5355 -2.5355 -1.7206 -1.7206 -1.7142 -1.7142 4.3755 4.3755 4.4029 4.4029 4.9395 4.9395 4.9450 4.9450 5.8484 5.8484 5.8866 5.8866 5.9610 5.9610 5.9888 5.9888 6.6254 6.6254 6.6304 6.6304 6.9282 6.9282 7.0162 7.0162 8.7005 8.7005 8.7031 8.7031 10.0425 10.0425 10.0561 10.0561 10.2723 10.2723 10.2881 10.2881 k = 0.1667 0.2887 0.1478 ( 6482 PWs) bands (ev): -2.5758 -2.5758 -2.5755 -2.5755 -1.7357 -1.7357 -1.7299 -1.7299 4.3599 4.3599 4.3851 4.3851 4.9937 4.9937 4.9969 4.9969 5.8585 5.8585 5.9063 5.9063 6.0078 6.0078 6.0242 6.0242 6.6698 6.6698 6.6783 6.6783 6.9762 6.9762 7.0642 7.0642 8.6802 8.6802 8.6825 8.6825 9.9867 9.9867 10.0064 10.0064 10.3013 10.3013 10.3133 10.3133 k = 0.1607 0.2784 0.1478 ( 6484 PWs) bands (ev): -2.6163 -2.6163 -2.6160 -2.6160 -1.7502 -1.7502 -1.7450 -1.7450 4.3401 4.3401 4.3630 4.3630 5.0527 5.0527 5.0534 5.0534 5.8699 5.8699 5.9234 5.9234 6.0544 6.0544 6.0628 6.0628 6.7144 6.7144 6.7267 6.7267 7.0255 7.0255 7.1132 7.1132 8.6648 8.6648 8.6669 8.6669 9.9250 9.9250 9.9477 9.9477 10.3367 10.3367 10.3483 10.3483 k = 0.1548 0.2681 0.1478 ( 6490 PWs) bands (ev): -2.6569 -2.6569 -2.6566 -2.6566 -1.7642 -1.7642 -1.7595 -1.7595 4.3172 4.3172 4.3378 4.3378 5.1132 5.1132 5.1150 5.1150 5.8827 5.8827 5.9400 5.9400 6.1003 6.1003 6.1024 6.1024 6.7593 6.7593 6.7757 6.7757 7.0758 7.0758 7.1631 7.1631 8.6545 8.6545 8.6565 8.6565 9.8614 9.8614 9.8856 9.8856 10.3743 10.3743 10.3870 10.3870 k = 0.1488 0.2577 0.1478 ( 6494 PWs) bands (ev): -2.6976 -2.6976 -2.6973 -2.6973 -1.7776 -1.7776 -1.7734 -1.7734 4.2920 4.2920 4.3104 4.3104 5.1751 5.1751 5.1793 5.1793 5.8972 5.8972 5.9570 5.9570 6.1420 6.1420 6.1455 6.1455 6.8046 6.8046 6.8254 6.8254 7.1268 7.1268 7.2136 7.2136 8.6496 8.6496 8.6515 8.6515 9.7977 9.7977 9.8227 9.8227 10.4122 10.4122 10.4266 10.4266 k = 0.1429 0.2474 0.1478 ( 6482 PWs) bands (ev): -2.7380 -2.7380 -2.7377 -2.7377 -1.7905 -1.7905 -1.7867 -1.7867 4.2653 4.2653 4.2816 4.2816 5.2379 5.2379 5.2445 5.2445 5.9133 5.9133 5.9748 5.9748 6.1813 6.1813 6.1897 6.1897 6.8506 6.8506 6.8760 6.8760 7.1785 7.1785 7.2646 7.2646 8.6500 8.6500 8.6520 8.6520 9.7349 9.7349 9.7602 9.7602 10.4493 10.4493 10.4658 10.4658 k = 0.1369 0.2371 0.1478 ( 6482 PWs) bands (ev): -2.7780 -2.7780 -2.7778 -2.7778 -1.8029 -1.8029 -1.7996 -1.7996 4.2375 4.2375 4.2518 4.2518 5.3006 5.3006 5.3096 5.3096 5.9310 5.9310 5.9934 5.9934 6.2203 6.2203 6.2332 6.2332 6.8974 6.8974 6.9273 6.9273 7.2304 7.2304 7.3157 7.3157 8.6559 8.6559 8.6582 8.6582 9.6734 9.6734 9.6991 9.6991 10.4848 10.4848 10.5034 10.5034 k = 0.1310 0.2268 0.1478 ( 6482 PWs) bands (ev): -2.8175 -2.8175 -2.8173 -2.8173 -1.8148 -1.8148 -1.8119 -1.8119 4.2091 4.2091 4.2216 4.2216 5.3625 5.3625 5.3735 5.3735 5.9498 5.9498 6.0124 6.0124 6.2597 6.2597 6.2763 6.2763 6.9451 6.9451 6.9793 6.9793 7.2825 7.2825 7.3667 7.3667 8.6673 8.6673 8.6698 8.6698 9.6139 9.6139 9.6396 9.6396 10.5182 10.5182 10.5385 10.5385 k = 0.1250 0.2165 0.1478 ( 6470 PWs) bands (ev): -2.8563 -2.8563 -2.8561 -2.8561 -1.8263 -1.8263 -1.8237 -1.8237 4.1804 4.1804 4.1913 4.1913 5.4226 5.4226 5.4355 5.4355 5.9695 5.9695 6.0312 6.0312 6.3002 6.3002 6.3197 6.3197 6.9937 6.9937 7.0319 7.0319 7.3345 7.3345 7.4175 7.4175 8.6839 8.6839 8.6869 8.6869 9.5567 9.5567 9.5825 9.5825 10.5488 10.5488 10.5705 10.5705 k = 0.1190 0.2062 0.1478 ( 6466 PWs) bands (ev): -2.8942 -2.8942 -2.8940 -2.8940 -1.8373 -1.8373 -1.8351 -1.8351 4.1517 4.1517 4.1611 4.1611 5.4804 5.4804 5.4948 5.4948 5.9893 5.9893 6.0492 6.0492 6.3431 6.3431 6.3642 6.3642 7.0430 7.0430 7.0846 7.0846 7.3865 7.3865 7.4678 7.4678 8.7056 8.7056 8.7092 8.7092 9.5023 9.5023 9.5279 9.5279 10.5764 10.5764 10.5986 10.5986 k = 0.1131 0.1959 0.1478 ( 6458 PWs) bands (ev): -2.9310 -2.9310 -2.9309 -2.9309 -1.8479 -1.8479 -1.8459 -1.8459 4.1233 4.1233 4.1314 4.1314 5.5352 5.5352 5.5508 5.5508 6.0085 6.0085 6.0653 6.0653 6.3893 6.3893 6.4110 6.4110 7.0928 7.0928 7.1370 7.1370 7.4382 7.4382 7.5176 7.5176 8.7321 8.7321 8.7364 8.7364 9.4509 9.4509 9.4764 9.4764 10.6006 10.6006 10.6223 10.6223 k = 0.1071 0.1856 0.1478 ( 6462 PWs) bands (ev): -2.9668 -2.9668 -2.9666 -2.9666 -1.8580 -1.8580 -1.8563 -1.8563 4.0953 4.0953 4.1022 4.1022 5.5869 5.5869 5.6032 5.6032 6.0264 6.0264 6.0791 6.0791 6.4396 6.4396 6.4607 6.4607 7.1427 7.1427 7.1887 7.1887 7.4899 7.4899 7.5667 7.5667 8.7627 8.7627 8.7680 8.7680 9.4030 9.4030 9.4281 9.4281 10.6214 10.6214 10.6413 10.6413 k = 0.1012 0.1753 0.1478 ( 6462 PWs) bands (ev): -3.0012 -3.0012 -3.0011 -3.0011 -1.8676 -1.8676 -1.8663 -1.8663 4.0680 4.0680 4.0738 4.0738 5.6352 5.6352 5.6517 5.6517 6.0422 6.0422 6.0900 6.0900 6.4943 6.4943 6.5140 6.5140 7.1924 7.1924 7.2393 7.2393 7.5415 7.5415 7.6152 7.6152 8.7971 8.7971 8.8034 8.8034 9.3590 9.3590 9.3836 9.3836 10.6384 10.6384 10.6550 10.6550 k = 0.0952 0.1650 0.1478 ( 6462 PWs) bands (ev): -3.0342 -3.0342 -3.0341 -3.0341 -1.8769 -1.8769 -1.8757 -1.8757 4.0415 4.0415 4.0463 4.0463 5.6801 5.6801 5.6965 5.6965 6.0554 6.0554 6.0980 6.0980 6.5530 6.5530 6.5709 6.5709 7.2418 7.2418 7.2884 7.2884 7.5930 7.5930 7.6631 7.6631 8.8343 8.8343 8.8420 8.8420 9.3193 9.3193 9.3431 9.3431 10.6510 10.6510 10.6625 10.6625 k = 0.0893 0.1546 0.1478 ( 6454 PWs) bands (ev): -3.0657 -3.0657 -3.0657 -3.0657 -1.8856 -1.8856 -1.8847 -1.8847 4.0159 4.0159 4.0199 4.0199 5.7218 5.7218 5.7378 5.7378 6.0658 6.0658 6.1031 6.1031 6.6151 6.6151 6.6310 6.6310 7.2908 7.2908 7.3362 7.3362 7.6442 7.6442 7.7101 7.7101 8.8738 8.8738 8.8830 8.8830 9.2843 9.2843 9.3070 9.3070 10.6576 10.6576 10.6609 10.6609 k = 0.0833 0.1443 0.1478 ( 6458 PWs) bands (ev): -3.0957 -3.0957 -3.0956 -3.0956 -1.8939 -1.8939 -1.8931 -1.8931 3.9915 3.9915 3.9947 3.9947 5.7605 5.7605 5.7757 5.7757 6.0737 6.0737 6.1059 6.1059 6.6792 6.6792 6.6931 6.6931 7.3397 7.3397 7.3830 7.3830 7.6949 7.6949 7.7561 7.7561 8.9144 8.9144 8.9254 8.9254 9.2543 9.2543 9.2756 9.2756 10.6426 10.6426 10.6537 10.6537 k = 0.0774 0.1340 0.1478 ( 6454 PWs) bands (ev): -3.1239 -3.1239 -3.1239 -3.1239 -1.9017 -1.9017 -1.9011 -1.9011 3.9682 3.9682 3.9708 3.9708 5.7963 5.7963 5.8105 5.8105 6.0791 6.0791 6.1067 6.1067 6.7439 6.7439 6.7559 6.7559 7.3890 7.3890 7.4296 7.4296 7.7446 7.7446 7.8009 7.8009 8.9553 8.9553 8.9684 8.9684 9.2299 9.2299 9.2491 9.2491 10.5974 10.5974 10.6286 10.6286 k = 0.0714 0.1237 0.1478 ( 6460 PWs) bands (ev): -3.1504 -3.1504 -3.1503 -3.1503 -1.9090 -1.9090 -1.9085 -1.9085 3.9463 3.9463 3.9483 3.9483 5.8294 5.8294 5.8425 5.8425 6.0826 6.0826 6.1060 6.1060 6.8075 6.8075 6.8176 6.8176 7.4394 7.4394 7.4768 7.4768 7.7927 7.7927 7.8439 7.8439 8.9953 8.9953 9.0111 9.0111 9.2115 9.2115 9.2278 9.2278 10.5262 10.5262 10.5706 10.5706 k = 0.0655 0.1134 0.1478 ( 6462 PWs) bands (ev): -3.1750 -3.1750 -3.1749 -3.1749 -1.9158 -1.9158 -1.9155 -1.9155 3.9258 3.9258 3.9274 3.9274 5.8599 5.8599 5.8717 5.8717 6.0847 6.0847 6.1042 6.1042 6.8681 6.8681 6.8765 6.8765 7.4921 7.4921 7.5259 7.5259 7.8385 7.8385 7.8845 7.8845 9.0333 9.0333 9.0523 9.0523 9.1995 9.1995 9.2118 9.2118 10.4400 10.4400 10.4864 10.4864 k = 0.0595 0.1031 0.1478 ( 6458 PWs) bands (ev): -3.1977 -3.1977 -3.1976 -3.1976 -1.9221 -1.9221 -1.9218 -1.9218 3.9068 3.9068 3.9080 3.9080 5.8877 5.8877 5.8981 5.8981 6.0859 6.0859 6.1019 6.1019 6.9241 6.9241 6.9308 6.9308 7.5478 7.5478 7.5779 7.5779 7.8815 7.8815 7.9224 7.9224 9.0682 9.0682 9.0911 9.0911 9.1942 9.1942 9.2012 9.2012 10.3466 10.3466 10.3897 10.3897 k = 0.0536 0.0928 0.1478 ( 6458 PWs) bands (ev): -3.2184 -3.2184 -3.2184 -3.2184 -1.9279 -1.9279 -1.9277 -1.9277 3.8894 3.8894 3.8902 3.8902 5.9127 5.9127 5.9216 5.9216 6.0866 6.0866 6.0995 6.0995 6.9739 6.9739 6.9791 6.9791 7.6072 7.6072 7.6337 7.6337 7.9210 7.9210 7.9569 7.9569 9.0986 9.0986 9.1266 9.1266 9.1960 9.1960 9.1960 9.1960 10.2500 10.2500 10.2878 10.2878 k = 0.0476 0.0825 0.1478 ( 6454 PWs) bands (ev): -3.2371 -3.2371 -3.2370 -3.2370 -1.9331 -1.9331 -1.9329 -1.9329 3.8736 3.8736 3.8742 3.8742 5.9349 5.9349 5.9422 5.9422 6.0873 6.0873 6.0974 6.0974 7.0168 7.0168 7.0206 7.0206 7.6702 7.6702 7.6932 7.6932 7.9566 7.9566 7.9878 7.9878 9.1241 9.1241 9.1575 9.1575 9.1961 9.1961 9.2043 9.2043 10.1530 10.1530 10.1846 10.1847 k = 0.0417 0.0722 0.1478 ( 6460 PWs) bands (ev): -3.2536 -3.2536 -3.2536 -3.2536 -1.9377 -1.9377 -1.9376 -1.9376 3.8595 3.8595 3.8599 3.8599 5.9539 5.9539 5.9595 5.9595 6.0885 6.0885 6.0960 6.0960 7.0525 7.0525 7.0550 7.0550 7.7360 7.7360 7.7557 7.7557 7.9883 7.9883 8.0147 8.0147 9.1454 9.1454 9.1814 9.1814 9.2025 9.2025 9.2168 9.2168 10.0578 10.0578 10.0832 10.0832 k = 0.0357 0.0619 0.1478 ( 6440 PWs) bands (ev): -3.2681 -3.2681 -3.2681 -3.2681 -1.9417 -1.9417 -1.9416 -1.9416 3.8472 3.8472 3.8475 3.8475 5.9696 5.9696 5.9736 5.9736 6.0905 6.0905 6.0957 6.0957 7.0812 7.0812 7.0828 7.0828 7.8028 7.8028 7.8193 7.8193 8.0161 8.0161 8.0378 8.0378 9.1643 9.1643 9.1961 9.1961 9.2163 9.2163 9.2306 9.2306 9.9668 9.9668 9.9860 9.9860 k = 0.0298 0.0515 0.1478 ( 6436 PWs) bands (ev): -3.2804 -3.2804 -3.2804 -3.2804 -1.9451 -1.9451 -1.9451 -1.9451 3.8367 3.8367 3.8369 3.8369 5.9819 5.9819 5.9844 5.9844 6.0932 6.0932 6.0964 6.0964 7.1036 7.1036 7.1045 7.1045 7.8679 7.8679 7.8813 7.8813 8.0404 8.0404 8.0575 8.0575 9.1821 9.1821 9.2065 9.2065 9.2310 9.2310 9.2426 9.2426 9.8825 9.8825 9.8959 9.8959 k = 0.0238 0.0412 0.1478 ( 6430 PWs) bands (ev): -3.2905 -3.2905 -3.2905 -3.2905 -1.9480 -1.9480 -1.9480 -1.9480 3.8281 3.8281 3.8282 3.8282 5.9909 5.9909 5.9923 5.9923 6.0964 6.0964 6.0982 6.0982 7.1205 7.1205 7.1210 7.1210 7.9279 7.9279 7.9379 7.9379 8.0622 8.0622 8.0744 8.0744 9.1988 9.1988 9.2159 9.2159 9.2422 9.2422 9.2511 9.2511 9.8078 9.8078 9.8161 9.8161 k = 0.0179 0.0309 0.1478 ( 6424 PWs) bands (ev): -3.2984 -3.2984 -3.2984 -3.2984 -1.9502 -1.9502 -1.9502 -1.9502 3.8213 3.8213 3.8214 3.8214 5.9970 5.9970 5.9976 5.9976 6.0997 6.0997 6.1005 6.1005 7.1327 7.1327 7.1329 7.1329 7.9783 7.9783 7.9844 7.9844 8.0825 8.0825 8.0897 8.0897 9.2137 9.2137 9.2241 9.2241 9.2494 9.2494 9.2555 9.2555 9.7458 9.7458 9.7499 9.7499 k = 0.0119 0.0206 0.1478 ( 6424 PWs) bands (ev): -3.3040 -3.3040 -3.3040 -3.3040 -1.9518 -1.9518 -1.9518 -1.9518 3.8165 3.8165 3.8165 3.8165 6.0008 6.0008 6.0010 6.0010 6.1025 6.1025 6.1028 6.1028 7.1409 7.1409 7.1410 7.1410 8.0145 8.0145 8.0168 8.0168 8.1017 8.1017 8.1044 8.1044 9.2256 9.2256 9.2301 9.2301 9.2535 9.2535 9.2565 9.2565 9.6992 9.6992 9.7006 9.7006 k = 0.0060 0.0103 0.1478 ( 6426 PWs) bands (ev): -3.3074 -3.3074 -3.3074 -3.3074 -1.9527 -1.9527 -1.9527 -1.9527 3.8136 3.8136 3.8136 3.8136 6.0028 6.0028 6.0028 6.0028 6.1044 6.1044 6.1044 6.1044 7.1456 7.1456 7.1456 7.1456 8.0344 8.0344 8.0348 8.0348 8.1165 8.1165 8.1169 8.1169 9.2330 9.2330 9.2337 9.2337 9.2555 9.2555 9.2560 9.2560 9.6702 9.6702 9.6703 9.6703 k = 0.0000 0.0000 0.1478 ( 6426 PWs) bands (ev): -3.3086 -3.3086 -3.3086 -3.3086 -1.9531 -1.9531 -1.9531 -1.9531 3.8126 3.8126 3.8126 3.8126 6.0034 6.0034 6.0034 6.0034 6.1050 6.1050 6.1050 6.1050 7.1471 7.1471 7.1471 7.1471 8.0404 8.0404 8.0404 8.0404 8.1221 8.1221 8.1221 8.1221 9.2351 9.2351 9.2351 9.2351 9.2558 9.2558 9.2558 9.2558 9.6603 9.6603 9.6603 9.6603 k = 0.5000 0.2887 0.1478 ( 6512 PWs) bands (ev): -2.1583 -2.1583 -2.1583 -2.1583 -1.4143 -1.4143 -1.4143 -1.4143 3.4845 3.4845 3.4845 3.4845 4.9335 4.9335 4.9335 4.9335 5.5621 5.5621 5.5621 5.5621 5.9263 5.9263 5.9263 5.9263 6.4974 6.4974 6.4974 6.4974 7.5125 7.5125 7.5125 7.5125 7.7339 7.7339 7.7339 7.7339 10.3952 10.3952 10.3952 10.3952 11.3146 11.3146 11.3146 11.3146 k = 0.5000 0.2887 0.1364 ( 6518 PWs) bands (ev): -2.1631 -2.1631 -2.1533 -2.1533 -1.4208 -1.4208 -1.4079 -1.4079 3.4616 3.4616 3.5086 3.5086 4.9100 4.9100 4.9545 4.9545 5.5447 5.5447 5.5803 5.5803 5.9024 5.9024 5.9513 5.9513 6.4835 6.4835 6.5135 6.5135 7.4597 7.4597 7.5597 7.5597 7.6854 7.6854 7.7882 7.7882 10.3149 10.3149 10.4761 10.4761 11.2699 11.2699 11.3488 11.3488 k = 0.5000 0.2887 0.1251 ( 6504 PWs) bands (ev): -2.1679 -2.1679 -2.1483 -2.1483 -1.4272 -1.4272 -1.4017 -1.4017 3.4401 3.4401 3.5337 3.5337 4.8842 4.8842 4.9728 4.9728 5.5287 5.5287 5.5991 5.5991 5.8800 5.8800 5.9773 5.9773 6.4721 6.4721 6.5318 6.5318 7.4056 7.4056 7.5782 7.5782 7.6655 7.6655 7.8441 7.8441 10.2357 10.2357 10.5568 10.5568 11.2162 11.2162 11.3741 11.3741 k = 0.5000 0.2887 0.1137 ( 6510 PWs) bands (ev): -2.1724 -2.1724 -2.1434 -2.1434 -1.4336 -1.4336 -1.3958 -1.3958 3.4201 3.4201 3.5594 3.5594 4.8563 4.8563 4.9887 4.9887 5.5143 5.5143 5.6178 5.6178 5.8590 5.8590 6.0040 6.0040 6.4633 6.4633 6.5520 6.5520 7.3516 7.3516 7.5452 7.5452 7.6969 7.6969 7.9002 7.9002 10.1582 10.1582 10.6366 10.6366 11.1574 11.1574 11.3908 11.3908 k = 0.5000 0.2887 0.1023 ( 6502 PWs) bands (ev): -2.1767 -2.1767 -2.1386 -2.1386 -1.4397 -1.4397 -1.3902 -1.3902 3.4017 3.4017 3.5856 3.5856 4.8270 4.8270 5.0022 5.0022 5.5016 5.5016 5.6360 5.6360 5.8398 5.8398 6.0309 6.0309 6.4569 6.4569 6.5738 6.5738 7.2986 7.2986 7.4977 7.4977 7.7423 7.7423 7.9557 7.9557 10.0832 10.0832 10.7150 10.7150 11.0969 11.0969 11.3862 11.3862 k = 0.5000 0.2887 0.0910 ( 6498 PWs) bands (ev): -2.1806 -2.1806 -2.1340 -2.1340 -1.4456 -1.4456 -1.3850 -1.3850 3.3851 3.3851 3.6117 3.6117 4.7968 4.7968 5.0135 5.0135 5.4906 5.4906 5.6532 5.6532 5.8223 5.8223 6.0578 6.0578 6.4530 6.4530 6.5969 6.5969 7.2472 7.2472 7.4491 7.4491 7.7882 7.7882 8.0098 8.0098 10.0115 10.0115 10.7909 10.7909 11.0375 11.0375 11.3766 11.3766 k = 0.5000 0.2887 0.0796 ( 6490 PWs) bands (ev): -2.1842 -2.1842 -2.1298 -2.1298 -1.4510 -1.4510 -1.3802 -1.3802 3.3703 3.3703 3.6372 3.6372 4.7666 4.7666 5.0228 5.0228 5.4813 5.4813 5.6689 5.6689 5.8067 5.8067 6.0840 6.0840 6.4512 6.4512 6.6208 6.6208 7.1983 7.1983 7.4019 7.4019 7.8317 7.8317 8.0617 8.0617 9.9439 9.9439 10.8633 10.8633 10.9812 10.9812 11.3682 11.3682 k = 0.5000 0.2887 0.0682 ( 6502 PWs) bands (ev): -2.1874 -2.1874 -2.1259 -2.1259 -1.4560 -1.4560 -1.3760 -1.3760 3.3573 3.3573 3.6617 3.6617 4.7373 4.7373 5.0304 5.0304 5.4736 5.4736 5.6828 5.6828 5.7931 5.7931 6.1091 6.1091 6.4514 6.4514 6.6451 6.6451 7.1525 7.1525 7.3573 7.3573 7.8716 7.8716 8.1105 8.1105 9.8814 9.8814 10.9246 10.9246 10.9363 10.9363 11.3611 11.3611 k = 0.5000 0.2887 0.0569 ( 6508 PWs) bands (ev): -2.1901 -2.1901 -2.1224 -2.1224 -1.4603 -1.4603 -1.3723 -1.3723 3.3463 3.3463 3.6844 3.6844 4.7098 4.7098 5.0365 5.0365 5.4674 5.4674 5.6948 5.6948 5.7814 5.7814 6.1323 6.1323 6.4531 6.4531 6.6690 6.6690 7.1108 7.1108 7.3162 7.3162 7.9071 7.9071 8.1549 8.1549 9.8252 9.8252 10.8828 10.8828 10.9942 10.9942 11.3554 11.3554 k = 0.5000 0.2887 0.0455 ( 6514 PWs) bands (ev): -2.1924 -2.1924 -2.1195 -2.1195 -1.4640 -1.4640 -1.3693 -1.3693 3.3372 3.3372 3.7045 3.7045 4.6853 4.6853 5.0413 5.0413 5.4625 5.4625 5.7047 5.7047 5.7717 5.7717 6.1529 6.1529 6.4559 6.4559 6.6916 6.6916 7.0742 7.0742 7.2796 7.2796 7.9372 7.9372 8.1940 8.1940 9.7765 9.7765 10.8439 10.8439 11.0489 11.0489 11.3508 11.3508 k = 0.5000 0.2887 0.0341 ( 6506 PWs) bands (ev): -2.1942 -2.1942 -2.1172 -2.1172 -1.4670 -1.4670 -1.3668 -1.3668 3.3302 3.3302 3.7214 3.7214 4.6648 4.6648 5.0448 5.0448 5.4589 5.4589 5.7124 5.7124 5.7641 5.7641 6.1701 6.1701 6.4590 6.4590 6.7118 6.7118 7.0437 7.0437 7.2487 7.2487 7.9615 7.9615 8.2263 8.2263 9.7366 9.7366 10.8125 10.8125 11.0943 11.0943 11.3474 11.3474 k = 0.5000 0.2887 0.0227 ( 6510 PWs) bands (ev): -2.1955 -2.1955 -2.1155 -2.1155 -1.4691 -1.4691 -1.3651 -1.3651 3.3251 3.3251 3.7341 3.7341 4.6493 4.6493 5.0473 5.0473 5.4563 5.4563 5.7180 5.7180 5.7586 5.7586 6.1831 6.1831 6.4619 6.4619 6.7281 6.7281 7.0206 7.0206 7.2251 7.2251 7.9792 7.9792 8.2505 8.2505 9.7070 9.7070 10.7896 10.7896 11.1285 11.1285 11.3450 11.3450 k = 0.5000 0.2887 0.0114 ( 6524 PWs) bands (ev): -2.1963 -2.1963 -2.1144 -2.1144 -1.4704 -1.4704 -1.3641 -1.3641 3.3220 3.3220 3.7421 3.7421 4.6396 4.6396 5.0487 5.0487 5.4549 5.4549 5.7214 5.7214 5.7552 5.7552 6.1911 6.1911 6.4640 6.4640 6.7389 6.7389 7.0061 7.0061 7.2100 7.2100 7.9900 7.9900 8.2656 8.2656 9.6886 9.6886 10.7757 10.7757 11.1499 11.1499 11.3436 11.3436 k = 0.5000 0.2887-0.0000 ( 6534 PWs) bands (ev): -2.1966 -2.1966 -2.1141 -2.1141 -1.4709 -1.4709 -1.3637 -1.3637 3.3210 3.3210 3.7448 3.7448 4.6363 4.6363 5.0492 5.0492 5.4544 5.4544 5.7225 5.7225 5.7540 5.7540 6.1939 6.1939 6.4647 6.4647 6.7426 6.7426 7.0011 7.0011 7.2049 7.2049 7.9937 7.9937 8.2707 8.2707 9.6824 9.6824 10.7710 10.7710 11.1572 11.1572 11.3432 11.3432 k = 0.3333 0.5774-0.0000 ( 6486 PWs) bands (ev): -2.0067 -2.0067 -2.0020 -2.0020 -1.3455 -1.3455 -1.3241 -1.3241 4.2841 4.2841 4.3162 4.3162 4.6362 4.6362 4.6913 4.6913 4.8697 4.8697 4.9955 4.9955 5.7802 5.7802 6.0345 6.0345 6.0374 6.0374 6.0596 6.0596 6.1522 6.1522 6.2217 6.2217 9.3125 9.3125 10.0167 10.0167 10.0840 10.0840 10.4442 10.4442 10.8736 10.8736 10.9443 10.9449 k = 0.3333 0.5774 0.0114 ( 6471 PWs) bands (ev): -2.0067 -2.0067 -2.0020 -2.0020 -1.3455 -1.3455 -1.3241 -1.3241 4.2840 4.2840 4.3160 4.3160 4.6363 4.6363 4.6916 4.6916 4.8700 4.8700 4.9950 4.9950 5.7812 5.7812 6.0307 6.0307 6.0364 6.0364 6.0578 6.0578 6.1558 6.1558 6.2236 6.2236 9.3150 9.3150 10.0178 10.0178 10.0854 10.0854 10.4306 10.4306 10.8780 10.8780 10.9095 10.9095 k = 0.3333 0.5774 0.0227 ( 6486 PWs) bands (ev): -2.0067 -2.0067 -2.0020 -2.0020 -1.3455 -1.3455 -1.3241 -1.3241 4.2840 4.2840 4.3156 4.3156 4.6365 4.6365 4.6926 4.6926 4.8711 4.8711 4.9934 4.9934 5.7840 5.7840 6.0208 6.0208 6.0333 6.0333 6.0529 6.0529 6.1655 6.1655 6.2289 6.2289 9.3226 9.3226 10.0212 10.0212 10.0894 10.0894 10.3943 10.3943 10.8367 10.8367 10.8669 10.8669 k = 0.3333 0.5774 0.0341 ( 6498 PWs) bands (ev): -2.0066 -2.0066 -2.0021 -2.0021 -1.3455 -1.3455 -1.3241 -1.3241 4.2839 4.2839 4.3150 4.3150 4.6369 4.6369 4.6941 4.6941 4.8729 4.8729 4.9909 4.9909 5.7888 5.7888 6.0072 6.0072 6.0283 6.0283 6.0458 6.0458 6.1788 6.1788 6.2368 6.2368 9.3352 9.3352 10.0267 10.0267 10.0962 10.0962 10.3438 10.3438 10.7826 10.7826 10.8119 10.8119 k = 0.3333 0.5774 0.0455 ( 6492 PWs) bands (ev): -2.0065 -2.0065 -2.0023 -2.0023 -1.3455 -1.3455 -1.3241 -1.3241 4.2839 4.2839 4.3142 4.3142 4.6374 4.6374 4.6962 4.6962 4.8753 4.8753 4.9874 4.9874 5.7952 5.7952 5.9920 5.9920 6.0213 6.0213 6.0371 6.0371 6.1936 6.1936 6.2463 6.2463 9.3528 9.3528 10.0340 10.0340 10.1056 10.1056 10.2858 10.2858 10.7290 10.7290 10.7575 10.7575 k = 0.3333 0.5774 0.0569 ( 6495 PWs) bands (ev): -2.0063 -2.0063 -2.0024 -2.0024 -1.3455 -1.3455 -1.3241 -1.3241 4.2838 4.2838 4.3132 4.3132 4.6381 4.6381 4.6986 4.6986 4.8784 4.8784 4.9831 4.9831 5.8033 5.8033 5.9764 5.9764 6.0128 6.0128 6.0278 6.0278 6.2086 6.2086 6.2566 6.2566 9.3751 9.3751 10.0420 10.0420 10.1176 10.1176 10.2252 10.2252 10.6770 10.6770 10.7043 10.7043 k = 0.3333 0.5774 0.0682 ( 6489 PWs) bands (ev): -2.0061 -2.0061 -2.0026 -2.0026 -1.3455 -1.3455 -1.3241 -1.3241 4.2837 4.2837 4.3121 4.3121 4.6387 4.6387 4.7012 4.7012 4.8821 4.8821 4.9781 4.9781 5.8129 5.8129 5.9613 5.9613 6.0031 6.0031 6.0180 6.0180 6.2231 6.2231 6.2670 6.2670 9.4021 9.4021 10.0477 10.0477 10.1321 10.1321 10.1672 10.1672 10.6270 10.6270 10.6528 10.6528 k = 0.3333 0.5774 0.0796 ( 6489 PWs) bands (ev): -2.0059 -2.0059 -2.0028 -2.0028 -1.3455 -1.3455 -1.3241 -1.3241 4.2836 4.2836 4.3110 4.3110 4.6394 4.6394 4.7039 4.7039 4.8864 4.8864 4.9726 4.9726 5.8238 5.8238 5.9472 5.9472 5.9927 5.9927 6.0083 6.0083 6.2365 6.2365 6.2769 6.2769 9.4335 9.4335 10.0386 10.0386 10.1253 10.1253 10.1490 10.1490 10.5797 10.5797 10.6035 10.6035 k = 0.3333 0.5774 0.0910 ( 6492 PWs) bands (ev): -2.0057 -2.0057 -2.0030 -2.0030 -1.3455 -1.3455 -1.3241 -1.3241 4.2834 4.2834 4.3100 4.3100 4.6401 4.6401 4.7066 4.7066 4.8910 4.8910 4.9666 4.9666 5.8358 5.8358 5.9347 5.9347 5.9815 5.9815 5.9990 5.9990 6.2484 6.2484 6.2859 6.2859 9.4693 9.4693 9.9976 9.9976 10.1172 10.1172 10.1681 10.1681 10.5355 10.5355 10.5567 10.5567 k = 0.3333 0.5774 0.1023 ( 6492 PWs) bands (ev): -2.0055 -2.0055 -2.0032 -2.0032 -1.3455 -1.3455 -1.3241 -1.3241 4.2834 4.2834 4.3090 4.3090 4.6407 4.6407 4.7090 4.7090 4.8960 4.8960 4.9605 4.9605 5.8487 5.8487 5.9240 5.9240 5.9696 5.9696 5.9907 5.9907 6.2584 6.2584 6.2937 6.2937 9.5090 9.5090 9.9406 9.9406 10.1270 10.1270 10.1890 10.1890 10.4952 10.4952 10.5130 10.5130 k = 0.3333 0.5774 0.1137 ( 6495 PWs) bands (ev): -2.0052 -2.0052 -2.0035 -2.0035 -1.3455 -1.3455 -1.3241 -1.3241 4.2833 4.2833 4.3082 4.3082 4.6413 4.6413 4.7110 4.7110 4.9011 4.9011 4.9545 4.9545 5.8620 5.8620 5.9154 5.9154 5.9571 5.9571 5.9840 5.9840 6.2665 6.2665 6.3000 6.3000 9.5525 9.5525 9.8805 9.8805 10.1414 10.1414 10.2108 10.2108 10.4601 10.4601 10.4732 10.4732 k = 0.3333 0.5774 0.1251 ( 6489 PWs) bands (ev): -2.0049 -2.0049 -2.0038 -2.0038 -1.3455 -1.3455 -1.3241 -1.3241 4.2832 4.2832 4.3076 4.3076 4.6417 4.6417 4.7126 4.7126 4.9058 4.9058 4.9490 4.9490 5.8753 5.8753 5.9091 5.9091 5.9444 5.9444 5.9792 5.9792 6.2724 6.2724 6.3046 6.3046 9.5994 9.5994 9.8210 9.8210 10.1555 10.1555 10.2321 10.2321 10.4318 10.4318 10.4391 10.4391 k = 0.3333 0.5774 0.1364 ( 6489 PWs) bands (ev): -2.0047 -2.0047 -2.0041 -2.0041 -1.3455 -1.3455 -1.3241 -1.3241 4.2832 4.2832 4.3072 4.3072 4.6419 4.6419 4.7135 4.7135 4.9095 4.9095 4.9448 4.9448 5.8870 5.8870 5.9053 5.9053 5.9330 5.9330 5.9762 5.9762 6.2760 6.2760 6.3074 6.3074 9.6487 9.6487 9.7639 9.7639 10.1660 10.1660 10.2493 10.2493 10.4129 10.4129 10.4141 10.4141 k = 0.3333 0.5774 0.1478 ( 6504 PWs) bands (ev): -2.0045 -2.0045 -2.0043 -2.0043 -1.3455 -1.3455 -1.3241 -1.3241 4.2832 4.2832 4.3071 4.3071 4.6420 4.6420 4.7139 4.7139 4.9109 4.9109 4.9432 4.9432 5.8927 5.8927 5.9040 5.9040 5.9274 5.9274 5.9752 5.9752 6.2772 6.2772 6.3084 6.3084 9.6877 9.6877 9.7223 9.7223 10.1700 10.1700 10.2564 10.2564 10.4045 10.4045 10.4062 10.4062 Writing output data file ZrAs.save init_run : 0.08s CPU 0.17s WALL ( 1 calls) electrons : 244.54s CPU 247.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 244.54s CPU 247.86s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 312 calls) cegterg : 222.16s CPU 224.76s WALL ( 774 calls) Called by sum_band: Called by *egterg: h_psi : 136.51s CPU 138.10s WALL ( 13142 calls) s_psi : 4.08s CPU 4.09s WALL ( 13142 calls) g_psi : 0.46s CPU 0.49s WALL ( 12056 calls) cdiaghg : 71.71s CPU 72.77s WALL ( 12368 calls) cegterg:over : 9.61s CPU 9.58s WALL ( 12056 calls) cegterg:upda : 9.94s CPU 10.21s WALL ( 12056 calls) cegterg:last : 4.51s CPU 4.54s WALL ( 1853 calls) cdiaghg:chol : 4.02s CPU 4.14s WALL ( 12368 calls) cdiaghg:inve : 2.28s CPU 2.48s WALL ( 12368 calls) cdiaghg:para : 3.82s CPU 4.03s WALL ( 24736 calls) Called by h_psi: h_psi:vloc : 122.89s CPU 124.43s WALL ( 13142 calls) h_psi:vnl : 13.16s CPU 13.23s WALL ( 13142 calls) add_vuspsi : 5.74s CPU 5.71s WALL ( 13142 calls) General routines calbec : 7.37s CPU 7.49s WALL ( 13142 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 115.59s CPU 117.17s WALL ( 1046836 calls) davcio : 0.25s CPU 0.27s WALL ( 624 calls) Parallel routines fft_scatter : 34.56s CPU 35.67s WALL ( 1046851 calls) PWSCF : 4m20.67s CPU 4m32.73s WALL This run was terminated on: 13:28:52 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=