Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:23 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: ./Sr.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 32 20 5 1502 708 109 Max 33 21 6 1515 724 122 Sum 1177 721 211 54273 25829 4199 bravais-lattice index = 14 lattice parameter (alat) = 8.0880 a.u. unit-cell volume = 754.7512 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.088027 celldm(2)= 1.000000 celldm(3)= 1.647196 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.647196 ) 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 0.607092 ) PseudoPot. # 1 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sr 10.00 87.62000 Sr( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8235981 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8235981 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8235981 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8235981 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8235981 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8235981 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8235981 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8235981 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8235981 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8235981 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8235981 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8235981 ) 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) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0032051 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0032051 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0032051 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0032051 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0032051 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0032051 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0032051 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0032051 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0032051 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0032051 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0032051 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0032051 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0032051 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0032051 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0032051 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0032051 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0032051 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0032051 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0032051 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0032051 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0032051 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0032051 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0032051 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0032051 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0032051 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0032051 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0032051 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0032051 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0032051 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0032051 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0032051 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0032051 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0032051 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0032051 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0032051 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0032051 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0032051 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0032051 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0032051 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0032051 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0032051 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0032051 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032051 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032051 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0032051 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0032051 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0032051 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0032051 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0032051 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0032051 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0032051 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0032051 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0032051 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0032051 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0032051 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0032051 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0032051 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0032051 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0032051 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0032051 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0032051 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0032051 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0032051 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0032051 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0032051 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0032051 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0032051 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0032051 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032051 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032051 k( 72) = ( 0.3265306 0.5655676 -0.0000000), wk = 0.0032051 k( 73) = ( 0.3197279 0.5537850 -0.0000000), wk = 0.0032051 k( 74) = ( 0.3129252 0.5420023 -0.0000000), wk = 0.0032051 k( 75) = ( 0.3061224 0.5302196 -0.0000000), wk = 0.0032051 k( 76) = ( 0.2993197 0.5184370 -0.0000000), wk = 0.0032051 k( 77) = ( 0.2925170 0.5066543 -0.0000000), wk = 0.0032051 k( 78) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0032051 k( 79) = ( 0.2789116 0.4830890 -0.0000000), wk = 0.0032051 k( 80) = ( 0.2721088 0.4713063 -0.0000000), wk = 0.0032051 k( 81) = ( 0.2653061 0.4595237 -0.0000000), wk = 0.0032051 k( 82) = ( 0.2585034 0.4477410 -0.0000000), wk = 0.0032051 k( 83) = ( 0.2517007 0.4359584 -0.0000000), wk = 0.0032051 k( 84) = ( 0.2448980 0.4241757 -0.0000000), wk = 0.0032051 k( 85) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0032051 k( 86) = ( 0.2312925 0.4006104 -0.0000000), wk = 0.0032051 k( 87) = ( 0.2244898 0.3888277 -0.0000000), wk = 0.0032051 k( 88) = ( 0.2176871 0.3770451 -0.0000000), wk = 0.0032051 k( 89) = ( 0.2108843 0.3652624 -0.0000000), wk = 0.0032051 k( 90) = ( 0.2040816 0.3534798 -0.0000000), wk = 0.0032051 k( 91) = ( 0.1972789 0.3416971 -0.0000000), wk = 0.0032051 k( 92) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0032051 k( 93) = ( 0.1836735 0.3181318 -0.0000000), wk = 0.0032051 k( 94) = ( 0.1768707 0.3063491 -0.0000000), wk = 0.0032051 k( 95) = ( 0.1700680 0.2945665 -0.0000000), wk = 0.0032051 k( 96) = ( 0.1632653 0.2827838 -0.0000000), wk = 0.0032051 k( 97) = ( 0.1564626 0.2710012 -0.0000000), wk = 0.0032051 k( 98) = ( 0.1496599 0.2592185 -0.0000000), wk = 0.0032051 k( 99) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0032051 k( 100) = ( 0.1360544 0.2356532 -0.0000000), wk = 0.0032051 k( 101) = ( 0.1292517 0.2238705 -0.0000000), wk = 0.0032051 k( 102) = ( 0.1224490 0.2120879 -0.0000000), wk = 0.0032051 k( 103) = ( 0.1156463 0.2003052 -0.0000000), wk = 0.0032051 k( 104) = ( 0.1088435 0.1885225 -0.0000000), wk = 0.0032051 k( 105) = ( 0.1020408 0.1767399 -0.0000000), wk = 0.0032051 k( 106) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0032051 k( 107) = ( 0.0884354 0.1531746 -0.0000000), wk = 0.0032051 k( 108) = ( 0.0816327 0.1413919 -0.0000000), wk = 0.0032051 k( 109) = ( 0.0748299 0.1296092 -0.0000000), wk = 0.0032051 k( 110) = ( 0.0680272 0.1178266 -0.0000000), wk = 0.0032051 k( 111) = ( 0.0612245 0.1060439 -0.0000000), wk = 0.0032051 k( 112) = ( 0.0544218 0.0942613 -0.0000000), wk = 0.0032051 k( 113) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0032051 k( 114) = ( 0.0408163 0.0706960 -0.0000000), wk = 0.0032051 k( 115) = ( 0.0340136 0.0589133 -0.0000000), wk = 0.0032051 k( 116) = ( 0.0272109 0.0471306 -0.0000000), wk = 0.0032051 k( 117) = ( 0.0204082 0.0353480 -0.0000000), wk = 0.0032051 k( 118) = ( 0.0136054 0.0235653 -0.0000000), wk = 0.0032051 k( 119) = ( 0.0068027 0.0117827 -0.0000000), wk = 0.0032051 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 122) = ( 0.0000000 0.0000000 0.0131977), wk = 0.0032051 k( 123) = ( 0.0000000 0.0000000 0.0263953), wk = 0.0032051 k( 124) = ( 0.0000000 0.0000000 0.0395930), wk = 0.0032051 k( 125) = ( 0.0000000 0.0000000 0.0527906), wk = 0.0032051 k( 126) = ( 0.0000000 0.0000000 0.0659883), wk = 0.0032051 k( 127) = ( 0.0000000 0.0000000 0.0791859), wk = 0.0032051 k( 128) = ( 0.0000000 0.0000000 0.0923836), wk = 0.0032051 k( 129) = ( 0.0000000 0.0000000 0.1055812), wk = 0.0032051 k( 130) = ( 0.0000000 0.0000000 0.1187789), wk = 0.0032051 k( 131) = ( 0.0000000 0.0000000 0.1319766), wk = 0.0032051 k( 132) = ( 0.0000000 0.0000000 0.1451742), wk = 0.0032051 k( 133) = ( 0.0000000 0.0000000 0.1583719), wk = 0.0032051 k( 134) = ( 0.0000000 0.0000000 0.1715695), wk = 0.0032051 k( 135) = ( 0.0000000 0.0000000 0.1847672), wk = 0.0032051 k( 136) = ( 0.0000000 0.0000000 0.1979648), wk = 0.0032051 k( 137) = ( 0.0000000 0.0000000 0.2111625), wk = 0.0032051 k( 138) = ( 0.0000000 0.0000000 0.2243602), wk = 0.0032051 k( 139) = ( 0.0000000 0.0000000 0.2375578), wk = 0.0032051 k( 140) = ( 0.0000000 0.0000000 0.2507555), wk = 0.0032051 k( 141) = ( 0.0000000 0.0000000 0.2639531), wk = 0.0032051 k( 142) = ( 0.0000000 0.0000000 0.2771508), wk = 0.0032051 k( 143) = ( 0.0000000 0.0000000 0.2903484), wk = 0.0032051 k( 144) = ( 0.0000000 0.0000000 0.3035461), wk = 0.0032051 k( 145) = ( 0.0000000 0.0000000 0.3035461), wk = 0.0032051 k( 146) = ( 0.0116279 0.0067134 0.3035461), wk = 0.0032051 k( 147) = ( 0.0232558 0.0134267 0.3035461), wk = 0.0032051 k( 148) = ( 0.0348837 0.0201401 0.3035461), wk = 0.0032051 k( 149) = ( 0.0465116 0.0268535 0.3035461), wk = 0.0032051 k( 150) = ( 0.0581395 0.0335669 0.3035461), wk = 0.0032051 k( 151) = ( 0.0697674 0.0402803 0.3035461), wk = 0.0032051 k( 152) = ( 0.0813954 0.0469936 0.3035461), wk = 0.0032051 k( 153) = ( 0.0930233 0.0537070 0.3035461), wk = 0.0032051 k( 154) = ( 0.1046512 0.0604204 0.3035461), wk = 0.0032051 k( 155) = ( 0.1162791 0.0671338 0.3035461), wk = 0.0032051 k( 156) = ( 0.1279070 0.0738471 0.3035461), wk = 0.0032051 k( 157) = ( 0.1395349 0.0805605 0.3035461), wk = 0.0032051 k( 158) = ( 0.1511628 0.0872739 0.3035461), wk = 0.0032051 k( 159) = ( 0.1627907 0.0939873 0.3035461), wk = 0.0032051 k( 160) = ( 0.1744186 0.1007006 0.3035461), wk = 0.0032051 k( 161) = ( 0.1860465 0.1074140 0.3035461), wk = 0.0032051 k( 162) = ( 0.1976744 0.1141274 0.3035461), wk = 0.0032051 k( 163) = ( 0.2093023 0.1208408 0.3035461), wk = 0.0032051 k( 164) = ( 0.2209302 0.1275541 0.3035461), wk = 0.0032051 k( 165) = ( 0.2325581 0.1342675 0.3035461), wk = 0.0032051 k( 166) = ( 0.2441860 0.1409809 0.3035461), wk = 0.0032051 k( 167) = ( 0.2558140 0.1476943 0.3035461), wk = 0.0032051 k( 168) = ( 0.2674419 0.1544076 0.3035461), wk = 0.0032051 k( 169) = ( 0.2790698 0.1611210 0.3035461), wk = 0.0032051 k( 170) = ( 0.2906977 0.1678344 0.3035461), wk = 0.0032051 k( 171) = ( 0.3023256 0.1745478 0.3035461), wk = 0.0032051 k( 172) = ( 0.3139535 0.1812611 0.3035461), wk = 0.0032051 k( 173) = ( 0.3255814 0.1879745 0.3035461), wk = 0.0032051 k( 174) = ( 0.3372093 0.1946879 0.3035461), wk = 0.0032051 k( 175) = ( 0.3488372 0.2014013 0.3035461), wk = 0.0032051 k( 176) = ( 0.3604651 0.2081146 0.3035461), wk = 0.0032051 k( 177) = ( 0.3720930 0.2148280 0.3035461), wk = 0.0032051 k( 178) = ( 0.3837209 0.2215414 0.3035461), wk = 0.0032051 k( 179) = ( 0.3953488 0.2282548 0.3035461), wk = 0.0032051 k( 180) = ( 0.4069767 0.2349681 0.3035461), wk = 0.0032051 k( 181) = ( 0.4186047 0.2416815 0.3035461), wk = 0.0032051 k( 182) = ( 0.4302326 0.2483949 0.3035461), wk = 0.0032051 k( 183) = ( 0.4418605 0.2551083 0.3035461), wk = 0.0032051 k( 184) = ( 0.4534884 0.2618216 0.3035461), wk = 0.0032051 k( 185) = ( 0.4651163 0.2685350 0.3035461), wk = 0.0032051 k( 186) = ( 0.4767442 0.2752484 0.3035461), wk = 0.0032051 k( 187) = ( 0.4883721 0.2819618 0.3035461), wk = 0.0032051 k( 188) = ( 0.5000000 0.2886751 0.3035461), wk = 0.0032051 k( 189) = ( 0.5000000 0.2886751 0.3035461), wk = 0.0032051 k( 190) = ( 0.4933333 0.3002221 0.3035461), wk = 0.0032051 k( 191) = ( 0.4866667 0.3117692 0.3035461), wk = 0.0032051 k( 192) = ( 0.4800000 0.3233162 0.3035461), wk = 0.0032051 k( 193) = ( 0.4733333 0.3348632 0.3035461), wk = 0.0032051 k( 194) = ( 0.4666667 0.3464102 0.3035461), wk = 0.0032051 k( 195) = ( 0.4600000 0.3579572 0.3035461), wk = 0.0032051 k( 196) = ( 0.4533333 0.3695042 0.3035461), wk = 0.0032051 k( 197) = ( 0.4466667 0.3810512 0.3035461), wk = 0.0032051 k( 198) = ( 0.4400000 0.3925982 0.3035461), wk = 0.0032051 k( 199) = ( 0.4333333 0.4041452 0.3035461), wk = 0.0032051 k( 200) = ( 0.4266667 0.4156922 0.3035461), wk = 0.0032051 k( 201) = ( 0.4200000 0.4272392 0.3035461), wk = 0.0032051 k( 202) = ( 0.4133333 0.4387862 0.3035461), wk = 0.0032051 k( 203) = ( 0.4066667 0.4503332 0.3035461), wk = 0.0032051 k( 204) = ( 0.4000000 0.4618802 0.3035461), wk = 0.0032051 k( 205) = ( 0.3933333 0.4734272 0.3035461), wk = 0.0032051 k( 206) = ( 0.3866667 0.4849742 0.3035461), wk = 0.0032051 k( 207) = ( 0.3800000 0.4965212 0.3035461), wk = 0.0032051 k( 208) = ( 0.3733333 0.5080682 0.3035461), wk = 0.0032051 k( 209) = ( 0.3666667 0.5196152 0.3035461), wk = 0.0032051 k( 210) = ( 0.3600000 0.5311622 0.3035461), wk = 0.0032051 k( 211) = ( 0.3533333 0.5427092 0.3035461), wk = 0.0032051 k( 212) = ( 0.3466667 0.5542563 0.3035461), wk = 0.0032051 k( 213) = ( 0.3400000 0.5658033 0.3035461), wk = 0.0032051 k( 214) = ( 0.3333333 0.5773503 0.3035461), wk = 0.0032051 k( 215) = ( 0.3333333 0.5773503 0.3035461), wk = 0.0032051 k( 216) = ( 0.3265306 0.5655676 0.3035461), wk = 0.0032051 k( 217) = ( 0.3197279 0.5537850 0.3035461), wk = 0.0032051 k( 218) = ( 0.3129252 0.5420023 0.3035461), wk = 0.0032051 k( 219) = ( 0.3061224 0.5302196 0.3035461), wk = 0.0032051 k( 220) = ( 0.2993197 0.5184370 0.3035461), wk = 0.0032051 k( 221) = ( 0.2925170 0.5066543 0.3035461), wk = 0.0032051 k( 222) = ( 0.2857143 0.4948717 0.3035461), wk = 0.0032051 k( 223) = ( 0.2789116 0.4830890 0.3035461), wk = 0.0032051 k( 224) = ( 0.2721088 0.4713063 0.3035461), wk = 0.0032051 k( 225) = ( 0.2653061 0.4595237 0.3035461), wk = 0.0032051 k( 226) = ( 0.2585034 0.4477410 0.3035461), wk = 0.0032051 k( 227) = ( 0.2517007 0.4359584 0.3035461), wk = 0.0032051 k( 228) = ( 0.2448980 0.4241757 0.3035461), wk = 0.0032051 k( 229) = ( 0.2380952 0.4123931 0.3035461), wk = 0.0032051 k( 230) = ( 0.2312925 0.4006104 0.3035461), wk = 0.0032051 k( 231) = ( 0.2244898 0.3888277 0.3035461), wk = 0.0032051 k( 232) = ( 0.2176871 0.3770451 0.3035461), wk = 0.0032051 k( 233) = ( 0.2108843 0.3652624 0.3035461), wk = 0.0032051 k( 234) = ( 0.2040816 0.3534798 0.3035461), wk = 0.0032051 k( 235) = ( 0.1972789 0.3416971 0.3035461), wk = 0.0032051 k( 236) = ( 0.1904762 0.3299144 0.3035461), wk = 0.0032051 k( 237) = ( 0.1836735 0.3181318 0.3035461), wk = 0.0032051 k( 238) = ( 0.1768707 0.3063491 0.3035461), wk = 0.0032051 k( 239) = ( 0.1700680 0.2945665 0.3035461), wk = 0.0032051 k( 240) = ( 0.1632653 0.2827838 0.3035461), wk = 0.0032051 k( 241) = ( 0.1564626 0.2710012 0.3035461), wk = 0.0032051 k( 242) = ( 0.1496599 0.2592185 0.3035461), wk = 0.0032051 k( 243) = ( 0.1428571 0.2474358 0.3035461), wk = 0.0032051 k( 244) = ( 0.1360544 0.2356532 0.3035461), wk = 0.0032051 k( 245) = ( 0.1292517 0.2238705 0.3035461), wk = 0.0032051 k( 246) = ( 0.1224490 0.2120879 0.3035461), wk = 0.0032051 k( 247) = ( 0.1156463 0.2003052 0.3035461), wk = 0.0032051 k( 248) = ( 0.1088435 0.1885225 0.3035461), wk = 0.0032051 k( 249) = ( 0.1020408 0.1767399 0.3035461), wk = 0.0032051 k( 250) = ( 0.0952381 0.1649572 0.3035461), wk = 0.0032051 k( 251) = ( 0.0884354 0.1531746 0.3035461), wk = 0.0032051 k( 252) = ( 0.0816327 0.1413919 0.3035461), wk = 0.0032051 k( 253) = ( 0.0748299 0.1296092 0.3035461), wk = 0.0032051 k( 254) = ( 0.0680272 0.1178266 0.3035461), wk = 0.0032051 k( 255) = ( 0.0612245 0.1060439 0.3035461), wk = 0.0032051 k( 256) = ( 0.0544218 0.0942613 0.3035461), wk = 0.0032051 k( 257) = ( 0.0476191 0.0824786 0.3035461), wk = 0.0032051 k( 258) = ( 0.0408163 0.0706960 0.3035461), wk = 0.0032051 k( 259) = ( 0.0340136 0.0589133 0.3035461), wk = 0.0032051 k( 260) = ( 0.0272109 0.0471306 0.3035461), wk = 0.0032051 k( 261) = ( 0.0204082 0.0353480 0.3035461), wk = 0.0032051 k( 262) = ( 0.0136054 0.0235653 0.3035461), wk = 0.0032051 k( 263) = ( 0.0068027 0.0117827 0.3035461), wk = 0.0032051 k( 264) = ( 0.0000000 0.0000000 0.3035461), wk = 0.0032051 k( 265) = ( 0.5000000 0.2886751 0.3035461), wk = 0.0032051 k( 266) = ( 0.5000000 0.2886751 0.2903484), wk = 0.0032051 k( 267) = ( 0.5000000 0.2886751 0.2771508), wk = 0.0032051 k( 268) = ( 0.5000000 0.2886751 0.2639531), wk = 0.0032051 k( 269) = ( 0.5000000 0.2886751 0.2507555), wk = 0.0032051 k( 270) = ( 0.5000000 0.2886751 0.2375578), wk = 0.0032051 k( 271) = ( 0.5000000 0.2886751 0.2243602), wk = 0.0032051 k( 272) = ( 0.5000000 0.2886751 0.2111625), wk = 0.0032051 k( 273) = ( 0.5000000 0.2886751 0.1979648), wk = 0.0032051 k( 274) = ( 0.5000000 0.2886751 0.1847672), wk = 0.0032051 k( 275) = ( 0.5000000 0.2886751 0.1715695), wk = 0.0032051 k( 276) = ( 0.5000000 0.2886751 0.1583719), wk = 0.0032051 k( 277) = ( 0.5000000 0.2886751 0.1451742), wk = 0.0032051 k( 278) = ( 0.5000000 0.2886751 0.1319766), wk = 0.0032051 k( 279) = ( 0.5000000 0.2886751 0.1187789), wk = 0.0032051 k( 280) = ( 0.5000000 0.2886751 0.1055812), wk = 0.0032051 k( 281) = ( 0.5000000 0.2886751 0.0923836), wk = 0.0032051 k( 282) = ( 0.5000000 0.2886751 0.0791859), wk = 0.0032051 k( 283) = ( 0.5000000 0.2886751 0.0659883), wk = 0.0032051 k( 284) = ( 0.5000000 0.2886751 0.0527906), wk = 0.0032051 k( 285) = ( 0.5000000 0.2886751 0.0395930), wk = 0.0032051 k( 286) = ( 0.5000000 0.2886751 0.0263953), wk = 0.0032051 k( 287) = ( 0.5000000 0.2886751 0.0131977), wk = 0.0032051 k( 288) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032051 k( 289) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032051 k( 290) = ( 0.3333333 0.5773503 0.0131977), wk = 0.0032051 k( 291) = ( 0.3333333 0.5773503 0.0263953), wk = 0.0032051 k( 292) = ( 0.3333333 0.5773503 0.0395930), wk = 0.0032051 k( 293) = ( 0.3333333 0.5773503 0.0527906), wk = 0.0032051 k( 294) = ( 0.3333333 0.5773503 0.0659883), wk = 0.0032051 k( 295) = ( 0.3333333 0.5773503 0.0791859), wk = 0.0032051 k( 296) = ( 0.3333333 0.5773503 0.0923836), wk = 0.0032051 k( 297) = ( 0.3333333 0.5773503 0.1055812), wk = 0.0032051 k( 298) = ( 0.3333333 0.5773503 0.1187789), wk = 0.0032051 k( 299) = ( 0.3333333 0.5773503 0.1319766), wk = 0.0032051 k( 300) = ( 0.3333333 0.5773503 0.1451742), wk = 0.0032051 k( 301) = ( 0.3333333 0.5773503 0.1583719), wk = 0.0032051 k( 302) = ( 0.3333333 0.5773503 0.1715695), wk = 0.0032051 k( 303) = ( 0.3333333 0.5773503 0.1847672), wk = 0.0032051 k( 304) = ( 0.3333333 0.5773503 0.1979648), wk = 0.0032051 k( 305) = ( 0.3333333 0.5773503 0.2111625), wk = 0.0032051 k( 306) = ( 0.3333333 0.5773503 0.2243602), wk = 0.0032051 k( 307) = ( 0.3333333 0.5773503 0.2375578), wk = 0.0032051 k( 308) = ( 0.3333333 0.5773503 0.2507555), wk = 0.0032051 k( 309) = ( 0.3333333 0.5773503 0.2639531), wk = 0.0032051 k( 310) = ( 0.3333333 0.5773503 0.2771508), wk = 0.0032051 k( 311) = ( 0.3333333 0.5773503 0.2903484), wk = 0.0032051 k( 312) = ( 0.3333333 0.5773503 0.3035461), wk = 0.0032051 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 2) = ( 0.0116279 0.0000000 -0.0000000), wk = 0.0032051 k( 3) = ( 0.0232558 0.0000000 -0.0000000), wk = 0.0032051 k( 4) = ( 0.0348837 0.0000000 -0.0000000), wk = 0.0032051 k( 5) = ( 0.0465116 0.0000000 -0.0000000), wk = 0.0032051 k( 6) = ( 0.0581395 0.0000000 -0.0000000), wk = 0.0032051 k( 7) = ( 0.0697674 0.0000000 -0.0000000), wk = 0.0032051 k( 8) = ( 0.0813954 0.0000000 -0.0000000), wk = 0.0032051 k( 9) = ( 0.0930233 0.0000000 -0.0000000), wk = 0.0032051 k( 10) = ( 0.1046512 0.0000000 -0.0000000), wk = 0.0032051 k( 11) = ( 0.1162791 0.0000000 -0.0000000), wk = 0.0032051 k( 12) = ( 0.1279070 0.0000000 -0.0000000), wk = 0.0032051 k( 13) = ( 0.1395349 0.0000000 -0.0000000), wk = 0.0032051 k( 14) = ( 0.1511628 0.0000000 -0.0000000), wk = 0.0032051 k( 15) = ( 0.1627907 0.0000000 -0.0000000), wk = 0.0032051 k( 16) = ( 0.1744186 0.0000000 -0.0000000), wk = 0.0032051 k( 17) = ( 0.1860465 0.0000000 -0.0000000), wk = 0.0032051 k( 18) = ( 0.1976744 0.0000000 -0.0000000), wk = 0.0032051 k( 19) = ( 0.2093023 0.0000000 -0.0000000), wk = 0.0032051 k( 20) = ( 0.2209302 0.0000000 0.0000000), wk = 0.0032051 k( 21) = ( 0.2325581 0.0000000 -0.0000000), wk = 0.0032051 k( 22) = ( 0.2441860 0.0000000 -0.0000000), wk = 0.0032051 k( 23) = ( 0.2558140 -0.0000000 -0.0000000), wk = 0.0032051 k( 24) = ( 0.2674419 0.0000000 -0.0000000), wk = 0.0032051 k( 25) = ( 0.2790698 -0.0000000 0.0000000), wk = 0.0032051 k( 26) = ( 0.2906977 -0.0000000 -0.0000000), wk = 0.0032051 k( 27) = ( 0.3023256 0.0000000 -0.0000000), wk = 0.0032051 k( 28) = ( 0.3139535 0.0000000 0.0000000), wk = 0.0032051 k( 29) = ( 0.3255814 0.0000000 -0.0000000), wk = 0.0032051 k( 30) = ( 0.3372093 0.0000000 0.0000000), wk = 0.0032051 k( 31) = ( 0.3488372 0.0000000 0.0000000), wk = 0.0032051 k( 32) = ( 0.3604651 0.0000000 -0.0000000), wk = 0.0032051 k( 33) = ( 0.3720930 0.0000000 -0.0000000), wk = 0.0032051 k( 34) = ( 0.3837209 -0.0000000 -0.0000000), wk = 0.0032051 k( 35) = ( 0.3953488 0.0000000 -0.0000000), wk = 0.0032051 k( 36) = ( 0.4069767 0.0000000 -0.0000000), wk = 0.0032051 k( 37) = ( 0.4186047 0.0000000 -0.0000000), wk = 0.0032051 k( 38) = ( 0.4302326 0.0000000 -0.0000000), wk = 0.0032051 k( 39) = ( 0.4418605 0.0000000 0.0000000), wk = 0.0032051 k( 40) = ( 0.4534884 -0.0000000 -0.0000000), wk = 0.0032051 k( 41) = ( 0.4651163 0.0000000 -0.0000000), wk = 0.0032051 k( 42) = ( 0.4767442 0.0000000 -0.0000000), wk = 0.0032051 k( 43) = ( 0.4883721 0.0000000 0.0000000), wk = 0.0032051 k( 44) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032051 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032051 k( 46) = ( 0.4933333 0.0133333 -0.0000000), wk = 0.0032051 k( 47) = ( 0.4866667 0.0266667 -0.0000000), wk = 0.0032051 k( 48) = ( 0.4800000 0.0400000 -0.0000000), wk = 0.0032051 k( 49) = ( 0.4733333 0.0533333 0.0000000), wk = 0.0032051 k( 50) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0032051 k( 51) = ( 0.4600000 0.0800000 0.0000000), wk = 0.0032051 k( 52) = ( 0.4533333 0.0933333 -0.0000000), wk = 0.0032051 k( 53) = ( 0.4466667 0.1066667 -0.0000000), wk = 0.0032051 k( 54) = ( 0.4400000 0.1200000 0.0000000), wk = 0.0032051 k( 55) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0032051 k( 56) = ( 0.4266667 0.1466667 -0.0000000), wk = 0.0032051 k( 57) = ( 0.4200000 0.1600000 -0.0000000), wk = 0.0032051 k( 58) = ( 0.4133333 0.1733333 0.0000000), wk = 0.0032051 k( 59) = ( 0.4066667 0.1866667 -0.0000000), wk = 0.0032051 k( 60) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0032051 k( 61) = ( 0.3933333 0.2133333 -0.0000000), wk = 0.0032051 k( 62) = ( 0.3866667 0.2266667 -0.0000000), wk = 0.0032051 k( 63) = ( 0.3800000 0.2400000 -0.0000000), wk = 0.0032051 k( 64) = ( 0.3733333 0.2533333 -0.0000000), wk = 0.0032051 k( 65) = ( 0.3666667 0.2666667 -0.0000000), wk = 0.0032051 k( 66) = ( 0.3600000 0.2800000 0.0000000), wk = 0.0032051 k( 67) = ( 0.3533333 0.2933333 -0.0000000), wk = 0.0032051 k( 68) = ( 0.3466667 0.3066667 0.0000000), wk = 0.0032051 k( 69) = ( 0.3400000 0.3200000 -0.0000000), wk = 0.0032051 k( 70) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032051 k( 71) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032051 k( 72) = ( 0.3265306 0.3265306 0.0000000), wk = 0.0032051 k( 73) = ( 0.3197279 0.3197279 -0.0000000), wk = 0.0032051 k( 74) = ( 0.3129252 0.3129252 -0.0000000), wk = 0.0032051 k( 75) = ( 0.3061224 0.3061224 -0.0000000), wk = 0.0032051 k( 76) = ( 0.2993197 0.2993197 0.0000000), wk = 0.0032051 k( 77) = ( 0.2925170 0.2925170 -0.0000000), wk = 0.0032051 k( 78) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032051 k( 79) = ( 0.2789116 0.2789116 0.0000000), wk = 0.0032051 k( 80) = ( 0.2721088 0.2721088 -0.0000000), wk = 0.0032051 k( 81) = ( 0.2653061 0.2653061 -0.0000000), wk = 0.0032051 k( 82) = ( 0.2585034 0.2585034 -0.0000000), wk = 0.0032051 k( 83) = ( 0.2517007 0.2517007 -0.0000000), wk = 0.0032051 k( 84) = ( 0.2448980 0.2448980 -0.0000000), wk = 0.0032051 k( 85) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0032051 k( 86) = ( 0.2312925 0.2312925 -0.0000000), wk = 0.0032051 k( 87) = ( 0.2244898 0.2244898 -0.0000000), wk = 0.0032051 k( 88) = ( 0.2176871 0.2176871 -0.0000000), wk = 0.0032051 k( 89) = ( 0.2108843 0.2108844 -0.0000000), wk = 0.0032051 k( 90) = ( 0.2040816 0.2040816 -0.0000000), wk = 0.0032051 k( 91) = ( 0.1972789 0.1972789 -0.0000000), wk = 0.0032051 k( 92) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0032051 k( 93) = ( 0.1836735 0.1836735 -0.0000000), wk = 0.0032051 k( 94) = ( 0.1768707 0.1768707 -0.0000000), wk = 0.0032051 k( 95) = ( 0.1700680 0.1700680 -0.0000000), wk = 0.0032051 k( 96) = ( 0.1632653 0.1632653 -0.0000000), wk = 0.0032051 k( 97) = ( 0.1564626 0.1564626 -0.0000000), wk = 0.0032051 k( 98) = ( 0.1496599 0.1496599 -0.0000000), wk = 0.0032051 k( 99) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032051 k( 100) = ( 0.1360544 0.1360544 -0.0000000), wk = 0.0032051 k( 101) = ( 0.1292517 0.1292517 -0.0000000), wk = 0.0032051 k( 102) = ( 0.1224490 0.1224490 -0.0000000), wk = 0.0032051 k( 103) = ( 0.1156463 0.1156463 -0.0000000), wk = 0.0032051 k( 104) = ( 0.1088435 0.1088435 -0.0000000), wk = 0.0032051 k( 105) = ( 0.1020408 0.1020408 0.0000000), wk = 0.0032051 k( 106) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0032051 k( 107) = ( 0.0884354 0.0884354 0.0000000), wk = 0.0032051 k( 108) = ( 0.0816327 0.0816327 -0.0000000), wk = 0.0032051 k( 109) = ( 0.0748299 0.0748299 -0.0000000), wk = 0.0032051 k( 110) = ( 0.0680272 0.0680272 -0.0000000), wk = 0.0032051 k( 111) = ( 0.0612245 0.0612245 -0.0000000), wk = 0.0032051 k( 112) = ( 0.0544218 0.0544218 -0.0000000), wk = 0.0032051 k( 113) = ( 0.0476191 0.0476191 -0.0000000), wk = 0.0032051 k( 114) = ( 0.0408163 0.0408163 0.0000000), wk = 0.0032051 k( 115) = ( 0.0340136 0.0340136 -0.0000000), wk = 0.0032051 k( 116) = ( 0.0272109 0.0272109 -0.0000000), wk = 0.0032051 k( 117) = ( 0.0204082 0.0204082 -0.0000000), wk = 0.0032051 k( 118) = ( 0.0136054 0.0136054 -0.0000000), wk = 0.0032051 k( 119) = ( 0.0068027 0.0068027 -0.0000000), wk = 0.0032051 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 122) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0032051 k( 123) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0032051 k( 124) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0032051 k( 125) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0032051 k( 126) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0032051 k( 127) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0032051 k( 128) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0032051 k( 129) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0032051 k( 130) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0032051 k( 131) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0032051 k( 132) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0032051 k( 133) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0032051 k( 134) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0032051 k( 135) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0032051 k( 136) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0032051 k( 137) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0032051 k( 138) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0032051 k( 139) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0032051 k( 140) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0032051 k( 141) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0032051 k( 142) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0032051 k( 143) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0032051 k( 144) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032051 k( 145) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032051 k( 146) = ( 0.0116279 0.0000000 0.5000000), wk = 0.0032051 k( 147) = ( 0.0232558 0.0000000 0.5000000), wk = 0.0032051 k( 148) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0032051 k( 149) = ( 0.0465116 0.0000000 0.5000000), wk = 0.0032051 k( 150) = ( 0.0581395 0.0000000 0.5000000), wk = 0.0032051 k( 151) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0032051 k( 152) = ( 0.0813954 0.0000000 0.5000000), wk = 0.0032051 k( 153) = ( 0.0930233 0.0000000 0.5000000), wk = 0.0032051 k( 154) = ( 0.1046512 0.0000000 0.5000000), wk = 0.0032051 k( 155) = ( 0.1162791 0.0000000 0.5000000), wk = 0.0032051 k( 156) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0032051 k( 157) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0032051 k( 158) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0032051 k( 159) = ( 0.1627907 0.0000000 0.5000000), wk = 0.0032051 k( 160) = ( 0.1744186 0.0000000 0.5000000), wk = 0.0032051 k( 161) = ( 0.1860465 0.0000000 0.5000000), wk = 0.0032051 k( 162) = ( 0.1976744 0.0000000 0.5000000), wk = 0.0032051 k( 163) = ( 0.2093023 0.0000000 0.5000000), wk = 0.0032051 k( 164) = ( 0.2209302 0.0000000 0.5000000), wk = 0.0032051 k( 165) = ( 0.2325581 0.0000000 0.5000000), wk = 0.0032051 k( 166) = ( 0.2441860 0.0000000 0.5000000), wk = 0.0032051 k( 167) = ( 0.2558140 -0.0000000 0.5000000), wk = 0.0032051 k( 168) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0032051 k( 169) = ( 0.2790698 -0.0000000 0.5000000), wk = 0.0032051 k( 170) = ( 0.2906977 -0.0000000 0.5000000), wk = 0.0032051 k( 171) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0032051 k( 172) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0032051 k( 173) = ( 0.3255814 0.0000000 0.5000000), wk = 0.0032051 k( 174) = ( 0.3372093 0.0000000 0.5000000), wk = 0.0032051 k( 175) = ( 0.3488372 0.0000000 0.5000000), wk = 0.0032051 k( 176) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0032051 k( 177) = ( 0.3720930 0.0000000 0.5000000), wk = 0.0032051 k( 178) = ( 0.3837209 -0.0000000 0.5000000), wk = 0.0032051 k( 179) = ( 0.3953488 0.0000000 0.5000000), wk = 0.0032051 k( 180) = ( 0.4069767 0.0000000 0.5000000), wk = 0.0032051 k( 181) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0032051 k( 182) = ( 0.4302326 0.0000000 0.5000000), wk = 0.0032051 k( 183) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0032051 k( 184) = ( 0.4534884 -0.0000000 0.5000000), wk = 0.0032051 k( 185) = ( 0.4651163 0.0000000 0.5000000), wk = 0.0032051 k( 186) = ( 0.4767442 0.0000000 0.5000000), wk = 0.0032051 k( 187) = ( 0.4883721 0.0000000 0.5000000), wk = 0.0032051 k( 188) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032051 k( 189) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032051 k( 190) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0032051 k( 191) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0032051 k( 192) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0032051 k( 193) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0032051 k( 194) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0032051 k( 195) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0032051 k( 196) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0032051 k( 197) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0032051 k( 198) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0032051 k( 199) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0032051 k( 200) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0032051 k( 201) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0032051 k( 202) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0032051 k( 203) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0032051 k( 204) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0032051 k( 205) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0032051 k( 206) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0032051 k( 207) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0032051 k( 208) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0032051 k( 209) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0032051 k( 210) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0032051 k( 211) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0032051 k( 212) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0032051 k( 213) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0032051 k( 214) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032051 k( 215) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032051 k( 216) = ( 0.3265306 0.3265306 0.5000000), wk = 0.0032051 k( 217) = ( 0.3197279 0.3197279 0.5000000), wk = 0.0032051 k( 218) = ( 0.3129252 0.3129252 0.5000000), wk = 0.0032051 k( 219) = ( 0.3061224 0.3061224 0.5000000), wk = 0.0032051 k( 220) = ( 0.2993197 0.2993197 0.5000000), wk = 0.0032051 k( 221) = ( 0.2925170 0.2925170 0.5000000), wk = 0.0032051 k( 222) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0032051 k( 223) = ( 0.2789116 0.2789116 0.5000000), wk = 0.0032051 k( 224) = ( 0.2721088 0.2721088 0.5000000), wk = 0.0032051 k( 225) = ( 0.2653061 0.2653061 0.5000000), wk = 0.0032051 k( 226) = ( 0.2585034 0.2585034 0.5000000), wk = 0.0032051 k( 227) = ( 0.2517007 0.2517007 0.5000000), wk = 0.0032051 k( 228) = ( 0.2448980 0.2448980 0.5000000), wk = 0.0032051 k( 229) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0032051 k( 230) = ( 0.2312925 0.2312925 0.5000000), wk = 0.0032051 k( 231) = ( 0.2244898 0.2244898 0.5000000), wk = 0.0032051 k( 232) = ( 0.2176871 0.2176871 0.5000000), wk = 0.0032051 k( 233) = ( 0.2108843 0.2108844 0.5000000), wk = 0.0032051 k( 234) = ( 0.2040816 0.2040816 0.5000000), wk = 0.0032051 k( 235) = ( 0.1972789 0.1972789 0.5000000), wk = 0.0032051 k( 236) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0032051 k( 237) = ( 0.1836735 0.1836735 0.5000000), wk = 0.0032051 k( 238) = ( 0.1768707 0.1768707 0.5000000), wk = 0.0032051 k( 239) = ( 0.1700680 0.1700680 0.5000000), wk = 0.0032051 k( 240) = ( 0.1632653 0.1632653 0.5000000), wk = 0.0032051 k( 241) = ( 0.1564626 0.1564626 0.5000000), wk = 0.0032051 k( 242) = ( 0.1496599 0.1496599 0.5000000), wk = 0.0032051 k( 243) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0032051 k( 244) = ( 0.1360544 0.1360544 0.5000000), wk = 0.0032051 k( 245) = ( 0.1292517 0.1292517 0.5000000), wk = 0.0032051 k( 246) = ( 0.1224490 0.1224490 0.5000000), wk = 0.0032051 k( 247) = ( 0.1156463 0.1156463 0.5000000), wk = 0.0032051 k( 248) = ( 0.1088435 0.1088435 0.5000000), wk = 0.0032051 k( 249) = ( 0.1020408 0.1020408 0.5000000), wk = 0.0032051 k( 250) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0032051 k( 251) = ( 0.0884354 0.0884354 0.5000000), wk = 0.0032051 k( 252) = ( 0.0816327 0.0816327 0.5000000), wk = 0.0032051 k( 253) = ( 0.0748299 0.0748299 0.5000000), wk = 0.0032051 k( 254) = ( 0.0680272 0.0680272 0.5000000), wk = 0.0032051 k( 255) = ( 0.0612245 0.0612245 0.5000000), wk = 0.0032051 k( 256) = ( 0.0544218 0.0544218 0.5000000), wk = 0.0032051 k( 257) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0032051 k( 258) = ( 0.0408163 0.0408163 0.5000000), wk = 0.0032051 k( 259) = ( 0.0340136 0.0340136 0.5000000), wk = 0.0032051 k( 260) = ( 0.0272109 0.0272109 0.5000000), wk = 0.0032051 k( 261) = ( 0.0204082 0.0204082 0.5000000), wk = 0.0032051 k( 262) = ( 0.0136054 0.0136054 0.5000000), wk = 0.0032051 k( 263) = ( 0.0068027 0.0068027 0.5000000), wk = 0.0032051 k( 264) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032051 k( 265) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032051 k( 266) = ( 0.5000000 0.0000000 0.4782609), wk = 0.0032051 k( 267) = ( 0.5000000 0.0000000 0.4565217), wk = 0.0032051 k( 268) = ( 0.5000000 0.0000000 0.4347826), wk = 0.0032051 k( 269) = ( 0.5000000 0.0000000 0.4130435), wk = 0.0032051 k( 270) = ( 0.5000000 0.0000000 0.3913044), wk = 0.0032051 k( 271) = ( 0.5000000 0.0000000 0.3695652), wk = 0.0032051 k( 272) = ( 0.5000000 0.0000000 0.3478261), wk = 0.0032051 k( 273) = ( 0.5000000 0.0000000 0.3260870), wk = 0.0032051 k( 274) = ( 0.5000000 0.0000000 0.3043478), wk = 0.0032051 k( 275) = ( 0.5000000 0.0000000 0.2826087), wk = 0.0032051 k( 276) = ( 0.5000000 0.0000000 0.2608696), wk = 0.0032051 k( 277) = ( 0.5000000 0.0000000 0.2391304), wk = 0.0032051 k( 278) = ( 0.5000000 0.0000000 0.2173913), wk = 0.0032051 k( 279) = ( 0.5000000 0.0000000 0.1956522), wk = 0.0032051 k( 280) = ( 0.5000000 0.0000000 0.1739130), wk = 0.0032051 k( 281) = ( 0.5000000 0.0000000 0.1521739), wk = 0.0032051 k( 282) = ( 0.5000000 0.0000000 0.1304348), wk = 0.0032051 k( 283) = ( 0.5000000 0.0000000 0.1086957), wk = 0.0032051 k( 284) = ( 0.5000000 0.0000000 0.0869565), wk = 0.0032051 k( 285) = ( 0.5000000 0.0000000 0.0652174), wk = 0.0032051 k( 286) = ( 0.5000000 0.0000000 0.0434783), wk = 0.0032051 k( 287) = ( 0.5000000 0.0000000 0.0217391), wk = 0.0032051 k( 288) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032051 k( 289) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032051 k( 290) = ( 0.3333333 0.3333333 0.0217391), wk = 0.0032051 k( 291) = ( 0.3333333 0.3333333 0.0434783), wk = 0.0032051 k( 292) = ( 0.3333333 0.3333333 0.0652174), wk = 0.0032051 k( 293) = ( 0.3333333 0.3333333 0.0869565), wk = 0.0032051 k( 294) = ( 0.3333333 0.3333333 0.1086957), wk = 0.0032051 k( 295) = ( 0.3333333 0.3333333 0.1304348), wk = 0.0032051 k( 296) = ( 0.3333333 0.3333333 0.1521739), wk = 0.0032051 k( 297) = ( 0.3333333 0.3333333 0.1739130), wk = 0.0032051 k( 298) = ( 0.3333333 0.3333333 0.1956522), wk = 0.0032051 k( 299) = ( 0.3333333 0.3333333 0.2173913), wk = 0.0032051 k( 300) = ( 0.3333333 0.3333333 0.2391304), wk = 0.0032051 k( 301) = ( 0.3333333 0.3333333 0.2608696), wk = 0.0032051 k( 302) = ( 0.3333333 0.3333333 0.2826087), wk = 0.0032051 k( 303) = ( 0.3333333 0.3333333 0.3043478), wk = 0.0032051 k( 304) = ( 0.3333333 0.3333333 0.3260870), wk = 0.0032051 k( 305) = ( 0.3333333 0.3333333 0.3478261), wk = 0.0032051 k( 306) = ( 0.3333333 0.3333333 0.3695652), wk = 0.0032051 k( 307) = ( 0.3333333 0.3333333 0.3913044), wk = 0.0032051 k( 308) = ( 0.3333333 0.3333333 0.4130435), wk = 0.0032051 k( 309) = ( 0.3333333 0.3333333 0.4347826), wk = 0.0032051 k( 310) = ( 0.3333333 0.3333333 0.4565217), wk = 0.0032051 k( 311) = ( 0.3333333 0.3333333 0.4782609), wk = 0.0032051 k( 312) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032051 Dense grid: 54273 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 25829 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 196, 28) NL pseudopotentials 0.10 Mb ( 98, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1504) G-vector shells 0.01 Mb ( 707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 196, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Sr.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.2 secs Computing kpt #: 5 total cpu time spent up to now is 2.4 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.1 secs Computing kpt #: 9 total cpu time spent up to now is 3.3 secs Computing kpt #: 10 total cpu time spent up to now is 3.6 secs Computing kpt #: 11 total cpu time spent up to now is 3.8 secs Computing kpt #: 12 total cpu time spent up to now is 4.1 secs Computing kpt #: 13 total cpu time spent up to now is 4.4 secs Computing kpt #: 14 total cpu time spent up to now is 4.7 secs Computing kpt #: 15 total cpu time spent up to now is 5.2 secs Computing kpt #: 16 total cpu time spent up to now is 5.4 secs Computing kpt #: 17 total cpu time spent up to now is 5.6 secs Computing kpt #: 18 total cpu time spent up to now is 5.8 secs Computing kpt #: 19 total cpu time spent up to now is 6.0 secs Computing kpt #: 20 total cpu time spent up to now is 6.2 secs Computing kpt #: 21 total cpu time spent up to now is 6.4 secs Computing kpt #: 22 total cpu time spent up to now is 6.7 secs Computing kpt #: 23 total cpu time spent up to now is 6.8 secs Computing kpt #: 24 total cpu time spent up to now is 7.1 secs Computing kpt #: 25 total cpu time spent up to now is 7.3 secs Computing kpt #: 26 total cpu time spent up to now is 7.5 secs Computing kpt #: 27 total cpu time spent up to now is 7.7 secs Computing kpt #: 28 total cpu time spent up to now is 7.8 secs Computing kpt #: 29 total cpu time spent up to now is 8.1 secs Computing kpt #: 30 total cpu time spent up to now is 8.3 secs Computing kpt #: 31 total cpu time spent up to now is 8.5 secs Computing kpt #: 32 total cpu time spent up to now is 8.7 secs Computing kpt #: 33 total cpu time spent up to now is 8.9 secs Computing kpt #: 34 total cpu time spent up to now is 9.0 secs Computing kpt #: 35 total cpu time spent up to now is 9.2 secs Computing kpt #: 36 total cpu time spent up to now is 9.4 secs Computing kpt #: 37 total cpu time spent up to now is 9.5 secs Computing kpt #: 38 total cpu time spent up to now is 9.7 secs Computing kpt #: 39 total cpu time spent up to now is 9.9 secs Computing kpt #: 40 total cpu time spent up to now is 10.1 secs Computing kpt #: 41 total cpu time spent up to now is 10.2 secs Computing kpt #: 42 total cpu time spent up to now is 10.4 secs Computing kpt #: 43 total cpu time spent up to now is 10.6 secs Computing kpt #: 44 total cpu time spent up to now is 10.8 secs Computing kpt #: 45 total cpu time spent up to now is 10.9 secs Computing kpt #: 46 total cpu time spent up to now is 11.1 secs Computing kpt #: 47 total cpu time spent up to now is 11.3 secs Computing kpt #: 48 total cpu time spent up to now is 11.5 secs Computing kpt #: 49 total cpu time spent up to now is 11.6 secs Computing kpt #: 50 total cpu time spent up to now is 11.8 secs Computing kpt #: 51 total cpu time spent up to now is 12.0 secs Computing kpt #: 52 total cpu time spent up to now is 12.2 secs Computing kpt #: 53 total cpu time spent up to now is 12.4 secs Computing kpt #: 54 total cpu time spent up to now is 12.6 secs Computing kpt #: 55 total cpu time spent up to now is 12.8 secs Computing kpt #: 56 total cpu time spent up to now is 13.0 secs Computing kpt #: 57 total cpu time spent up to now is 13.2 secs Computing kpt #: 58 total cpu time spent up to now is 13.4 secs Computing kpt #: 59 total cpu time spent up to now is 13.6 secs Computing kpt #: 60 total cpu time spent up to now is 13.8 secs Computing kpt #: 61 total cpu time spent up to now is 14.0 secs Computing kpt #: 62 total cpu time spent up to now is 14.2 secs Computing kpt #: 63 total cpu time spent up to now is 14.4 secs Computing kpt #: 64 total cpu time spent up to now is 14.6 secs Computing kpt #: 65 total cpu time spent up to now is 14.9 secs Computing kpt #: 66 total cpu time spent up to now is 15.1 secs Computing kpt #: 67 total cpu time spent up to now is 15.3 secs Computing kpt #: 68 total cpu time spent up to now is 15.5 secs Computing kpt #: 69 total cpu time spent up to now is 15.7 secs Computing kpt #: 70 total cpu time spent up to now is 15.9 secs Computing kpt #: 71 total cpu time spent up to now is 16.1 secs Computing kpt #: 72 total cpu time spent up to now is 16.2 secs Computing kpt #: 73 total cpu time spent up to now is 16.4 secs Computing kpt #: 74 total cpu time spent up to now is 16.7 secs Computing kpt #: 75 total cpu time spent up to now is 16.9 secs Computing kpt #: 76 total cpu time spent up to now is 17.1 secs Computing kpt #: 77 total cpu time spent up to now is 17.3 secs Computing kpt #: 78 total cpu time spent up to now is 17.5 secs Computing kpt #: 79 total cpu time spent up to now is 17.7 secs Computing kpt #: 80 total cpu time spent up to now is 17.9 secs Computing kpt #: 81 total cpu time spent up to now is 18.1 secs Computing kpt #: 82 total cpu time spent up to now is 18.3 secs Computing kpt #: 83 total cpu time spent up to now is 18.6 secs Computing kpt #: 84 total cpu time spent up to now is 18.8 secs Computing kpt #: 85 total cpu time spent up to now is 19.0 secs Computing kpt #: 86 total cpu time spent up to now is 19.2 secs Computing kpt #: 87 total cpu time spent up to now is 19.4 secs Computing kpt #: 88 total cpu time spent up to now is 19.6 secs Computing kpt #: 89 total cpu time spent up to now is 19.9 secs Computing kpt #: 90 total cpu time spent up to now is 20.1 secs Computing kpt #: 91 total cpu time spent up to now is 20.3 secs Computing kpt #: 92 total cpu time spent up to now is 20.5 secs Computing kpt #: 93 total cpu time spent up to now is 20.7 secs Computing kpt #: 94 total cpu time spent up to now is 20.9 secs Computing kpt #: 95 total cpu time spent up to now is 21.2 secs Computing kpt #: 96 total cpu time spent up to now is 21.4 secs Computing kpt #: 97 total cpu time spent up to now is 21.6 secs Computing kpt #: 98 total cpu time spent up to now is 21.8 secs Computing kpt #: 99 total cpu time spent up to now is 22.1 secs Computing kpt #: 100 total cpu time spent up to now is 22.3 secs Computing kpt #: 101 total cpu time spent up to now is 22.5 secs Computing kpt #: 102 total cpu time spent up to now is 22.8 secs Computing kpt #: 103 total cpu time spent up to now is 23.0 secs Computing kpt #: 104 total cpu time spent up to now is 23.3 secs Computing kpt #: 105 total cpu time spent up to now is 23.6 secs Computing kpt #: 106 total cpu time spent up to now is 24.0 secs Computing kpt #: 107 total cpu time spent up to now is 24.4 secs Computing kpt #: 108 total cpu time spent up to now is 24.8 secs Computing kpt #: 109 total cpu time spent up to now is 25.1 secs Computing kpt #: 110 total cpu time spent up to now is 25.4 secs Computing kpt #: 111 total cpu time spent up to now is 25.8 secs Computing kpt #: 112 total cpu time spent up to now is 26.0 secs Computing kpt #: 113 total cpu time spent up to now is 26.3 secs Computing kpt #: 114 total cpu time spent up to now is 26.5 secs Computing kpt #: 115 total cpu time spent up to now is 26.8 secs Computing kpt #: 116 total cpu time spent up to now is 27.0 secs Computing kpt #: 117 total cpu time spent up to now is 27.3 secs Computing kpt #: 118 total cpu time spent up to now is 27.5 secs Computing kpt #: 119 total cpu time spent up to now is 27.7 secs Computing kpt #: 120 total cpu time spent up to now is 27.9 secs Computing kpt #: 121 total cpu time spent up to now is 28.2 secs Computing kpt #: 122 total cpu time spent up to now is 28.4 secs Computing kpt #: 123 total cpu time spent up to now is 28.6 secs Computing kpt #: 124 total cpu time spent up to now is 28.8 secs Computing kpt #: 125 total cpu time spent up to now is 29.0 secs Computing kpt #: 126 total cpu time spent up to now is 29.2 secs Computing kpt #: 127 total cpu time spent up to now is 29.5 secs Computing kpt #: 128 total cpu time spent up to now is 29.7 secs Computing kpt #: 129 total cpu time spent up to now is 29.9 secs Computing kpt #: 130 total cpu time spent up to now is 30.1 secs Computing kpt #: 131 total cpu time spent up to now is 30.3 secs Computing kpt #: 132 total cpu time spent up to now is 30.5 secs Computing kpt #: 133 total cpu time spent up to now is 30.7 secs Computing kpt #: 134 total cpu time spent up to now is 30.9 secs Computing kpt #: 135 total cpu time spent up to now is 31.2 secs Computing kpt #: 136 total cpu time spent up to now is 31.4 secs Computing kpt #: 137 total cpu time spent up to now is 31.6 secs Computing kpt #: 138 total cpu time spent up to now is 31.8 secs Computing kpt #: 139 total cpu time spent up to now is 32.0 secs Computing kpt #: 140 total cpu time spent up to now is 32.2 secs Computing kpt #: 141 total cpu time spent up to now is 32.4 secs Computing kpt #: 142 total cpu time spent up to now is 32.7 secs Computing kpt #: 143 total cpu time spent up to now is 32.9 secs Computing kpt #: 144 total cpu time spent up to now is 33.1 secs Computing kpt #: 145 total cpu time spent up to now is 33.4 secs Computing kpt #: 146 total cpu time spent up to now is 33.6 secs Computing kpt #: 147 total cpu time spent up to now is 33.8 secs Computing kpt #: 148 total cpu time spent up to now is 34.1 secs Computing kpt #: 149 total cpu time spent up to now is 34.3 secs Computing kpt #: 150 total cpu time spent up to now is 34.5 secs Computing kpt #: 151 total cpu time spent up to now is 34.7 secs Computing kpt #: 152 total cpu time spent up to now is 35.1 secs Computing kpt #: 153 total cpu time spent up to now is 35.3 secs Computing kpt #: 154 total cpu time spent up to now is 35.6 secs Computing kpt #: 155 total cpu time spent up to now is 35.8 secs Computing kpt #: 156 total cpu time spent up to now is 36.0 secs Computing kpt #: 157 total cpu time spent up to now is 36.1 secs Computing kpt #: 158 total cpu time spent up to now is 36.3 secs Computing kpt #: 159 total cpu time spent up to now is 36.5 secs Computing kpt #: 160 total cpu time spent up to now is 36.7 secs Computing kpt #: 161 total cpu time spent up to now is 36.9 secs Computing kpt #: 162 total cpu time spent up to now is 37.1 secs Computing kpt #: 163 total cpu time spent up to now is 37.2 secs Computing kpt #: 164 total cpu time spent up to now is 37.4 secs Computing kpt #: 165 total cpu time spent up to now is 37.6 secs Computing kpt #: 166 total cpu time spent up to now is 37.8 secs Computing kpt #: 167 total cpu time spent up to now is 37.9 secs Computing kpt #: 168 total cpu time spent up to now is 38.2 secs Computing kpt #: 169 total cpu time spent up to now is 38.4 secs Computing kpt #: 170 total cpu time spent up to now is 38.6 secs Computing kpt #: 171 total cpu time spent up to now is 38.7 secs Computing kpt #: 172 total cpu time spent up to now is 38.9 secs Computing kpt #: 173 total cpu time spent up to now is 39.1 secs Computing kpt #: 174 total cpu time spent up to now is 39.2 secs Computing kpt #: 175 total cpu time spent up to now is 39.4 secs Computing kpt #: 176 total cpu time spent up to now is 39.6 secs Computing kpt #: 177 total cpu time spent up to now is 39.8 secs Computing kpt #: 178 total cpu time spent up to now is 39.9 secs Computing kpt #: 179 total cpu time spent up to now is 40.1 secs Computing kpt #: 180 total cpu time spent up to now is 40.3 secs Computing kpt #: 181 total cpu time spent up to now is 40.5 secs Computing kpt #: 182 total cpu time spent up to now is 40.6 secs Computing kpt #: 183 total cpu time spent up to now is 40.8 secs Computing kpt #: 184 total cpu time spent up to now is 41.0 secs Computing kpt #: 185 total cpu time spent up to now is 41.1 secs Computing kpt #: 186 total cpu time spent up to now is 41.3 secs Computing kpt #: 187 total cpu time spent up to now is 41.5 secs Computing kpt #: 188 total cpu time spent up to now is 41.6 secs Computing kpt #: 189 total cpu time spent up to now is 41.8 secs Computing kpt #: 190 total cpu time spent up to now is 42.0 secs Computing kpt #: 191 total cpu time spent up to now is 42.1 secs Computing kpt #: 192 total cpu time spent up to now is 42.3 secs Computing kpt #: 193 total cpu time spent up to now is 42.5 secs Computing kpt #: 194 total cpu time spent up to now is 42.6 secs Computing kpt #: 195 total cpu time spent up to now is 42.8 secs Computing kpt #: 196 total cpu time spent up to now is 43.0 secs Computing kpt #: 197 total cpu time spent up to now is 43.8 secs Computing kpt #: 198 total cpu time spent up to now is 44.0 secs Computing kpt #: 199 total cpu time spent up to now is 44.1 secs Computing kpt #: 200 total cpu time spent up to now is 44.3 secs Computing kpt #: 201 total cpu time spent up to now is 44.5 secs Computing kpt #: 202 total cpu time spent up to now is 44.6 secs Computing kpt #: 203 total cpu time spent up to now is 44.8 secs Computing kpt #: 204 total cpu time spent up to now is 44.9 secs Computing kpt #: 205 total cpu time spent up to now is 45.1 secs Computing kpt #: 206 total cpu time spent up to now is 45.3 secs Computing kpt #: 207 total cpu time spent up to now is 45.4 secs Computing kpt #: 208 total cpu time spent up to now is 45.6 secs Computing kpt #: 209 total cpu time spent up to now is 45.7 secs Computing kpt #: 210 total cpu time spent up to now is 45.9 secs Computing kpt #: 211 total cpu time spent up to now is 46.0 secs Computing kpt #: 212 total cpu time spent up to now is 46.1 secs Computing kpt #: 213 total cpu time spent up to now is 46.3 secs Computing kpt #: 214 total cpu time spent up to now is 46.4 secs Computing kpt #: 215 total cpu time spent up to now is 46.6 secs Computing kpt #: 216 total cpu time spent up to now is 46.7 secs Computing kpt #: 217 total cpu time spent up to now is 46.9 secs Computing kpt #: 218 total cpu time spent up to now is 47.0 secs Computing kpt #: 219 total cpu time spent up to now is 47.2 secs Computing kpt #: 220 total cpu time spent up to now is 47.3 secs Computing kpt #: 221 total cpu time spent up to now is 47.5 secs Computing kpt #: 222 total cpu time spent up to now is 47.6 secs Computing kpt #: 223 total cpu time spent up to now is 47.8 secs Computing kpt #: 224 total cpu time spent up to now is 47.9 secs Computing kpt #: 225 total cpu time spent up to now is 48.1 secs Computing kpt #: 226 total cpu time spent up to now is 48.3 secs Computing kpt #: 227 total cpu time spent up to now is 48.4 secs Computing kpt #: 228 total cpu time spent up to now is 48.6 secs Computing kpt #: 229 total cpu time spent up to now is 48.7 secs Computing kpt #: 230 total cpu time spent up to now is 48.9 secs Computing kpt #: 231 total cpu time spent up to now is 49.1 secs Computing kpt #: 232 total cpu time spent up to now is 49.3 secs Computing kpt #: 233 total cpu time spent up to now is 49.4 secs Computing kpt #: 234 total cpu time spent up to now is 49.6 secs Computing kpt #: 235 total cpu time spent up to now is 49.8 secs Computing kpt #: 236 total cpu time spent up to now is 49.9 secs Computing kpt #: 237 total cpu time spent up to now is 50.1 secs Computing kpt #: 238 total cpu time spent up to now is 50.3 secs Computing kpt #: 239 total cpu time spent up to now is 50.5 secs Computing kpt #: 240 total cpu time spent up to now is 50.6 secs Computing kpt #: 241 total cpu time spent up to now is 50.8 secs Computing kpt #: 242 total cpu time spent up to now is 51.0 secs Computing kpt #: 243 total cpu time spent up to now is 51.2 secs Computing kpt #: 244 total cpu time spent up to now is 51.4 secs Computing kpt #: 245 total cpu time spent up to now is 51.6 secs Computing kpt #: 246 total cpu time spent up to now is 51.8 secs Computing kpt #: 247 total cpu time spent up to now is 52.0 secs Computing kpt #: 248 total cpu time spent up to now is 52.2 secs Computing kpt #: 249 total cpu time spent up to now is 52.4 secs Computing kpt #: 250 total cpu time spent up to now is 52.6 secs Computing kpt #: 251 total cpu time spent up to now is 52.9 secs Computing kpt #: 252 total cpu time spent up to now is 53.1 secs Computing kpt #: 253 total cpu time spent up to now is 53.3 secs Computing kpt #: 254 total cpu time spent up to now is 53.5 secs Computing kpt #: 255 total cpu time spent up to now is 53.7 secs Computing kpt #: 256 total cpu time spent up to now is 53.9 secs Computing kpt #: 257 total cpu time spent up to now is 54.2 secs Computing kpt #: 258 total cpu time spent up to now is 54.4 secs Computing kpt #: 259 total cpu time spent up to now is 54.6 secs Computing kpt #: 260 total cpu time spent up to now is 54.8 secs Computing kpt #: 261 total cpu time spent up to now is 55.0 secs Computing kpt #: 262 total cpu time spent up to now is 55.3 secs Computing kpt #: 263 total cpu time spent up to now is 55.5 secs Computing kpt #: 264 total cpu time spent up to now is 55.7 secs Computing kpt #: 265 total cpu time spent up to now is 55.9 secs Computing kpt #: 266 total cpu time spent up to now is 56.0 secs Computing kpt #: 267 total cpu time spent up to now is 56.2 secs Computing kpt #: 268 total cpu time spent up to now is 56.4 secs Computing kpt #: 269 total cpu time spent up to now is 56.5 secs Computing kpt #: 270 total cpu time spent up to now is 56.7 secs Computing kpt #: 271 total cpu time spent up to now is 56.9 secs Computing kpt #: 272 total cpu time spent up to now is 57.0 secs Computing kpt #: 273 total cpu time spent up to now is 57.2 secs Computing kpt #: 274 total cpu time spent up to now is 57.4 secs Computing kpt #: 275 total cpu time spent up to now is 57.6 secs Computing kpt #: 276 total cpu time spent up to now is 57.7 secs Computing kpt #: 277 total cpu time spent up to now is 57.9 secs Computing kpt #: 278 total cpu time spent up to now is 58.1 secs Computing kpt #: 279 total cpu time spent up to now is 58.3 secs Computing kpt #: 280 total cpu time spent up to now is 58.4 secs Computing kpt #: 281 total cpu time spent up to now is 58.6 secs Computing kpt #: 282 total cpu time spent up to now is 58.8 secs Computing kpt #: 283 total cpu time spent up to now is 59.0 secs Computing kpt #: 284 total cpu time spent up to now is 59.2 secs Computing kpt #: 285 total cpu time spent up to now is 59.3 secs Computing kpt #: 286 total cpu time spent up to now is 59.5 secs Computing kpt #: 287 total cpu time spent up to now is 59.7 secs Computing kpt #: 288 total cpu time spent up to now is 59.9 secs Computing kpt #: 289 total cpu time spent up to now is 60.1 secs Computing kpt #: 290 total cpu time spent up to now is 60.2 secs Computing kpt #: 291 total cpu time spent up to now is 60.4 secs Computing kpt #: 292 total cpu time spent up to now is 60.6 secs Computing kpt #: 293 total cpu time spent up to now is 60.7 secs Computing kpt #: 294 total cpu time spent up to now is 60.9 secs Computing kpt #: 295 total cpu time spent up to now is 61.1 secs Computing kpt #: 296 total cpu time spent up to now is 61.2 secs Computing kpt #: 297 total cpu time spent up to now is 61.4 secs Computing kpt #: 298 total cpu time spent up to now is 61.6 secs Computing kpt #: 299 total cpu time spent up to now is 61.7 secs Computing kpt #: 300 total cpu time spent up to now is 61.9 secs Computing kpt #: 301 total cpu time spent up to now is 62.1 secs Computing kpt #: 302 total cpu time spent up to now is 62.2 secs Computing kpt #: 303 total cpu time spent up to now is 62.4 secs Computing kpt #: 304 total cpu time spent up to now is 62.5 secs Computing kpt #: 305 total cpu time spent up to now is 62.7 secs Computing kpt #: 306 total cpu time spent up to now is 62.8 secs Computing kpt #: 307 total cpu time spent up to now is 63.0 secs Computing kpt #: 308 total cpu time spent up to now is 63.1 secs Computing kpt #: 309 total cpu time spent up to now is 63.3 secs Computing kpt #: 310 total cpu time spent up to now is 63.4 secs Computing kpt #: 311 total cpu time spent up to now is 63.6 secs Computing kpt #: 312 total cpu time spent up to now is 63.7 secs ethr = 5.00E-08, avg # of iterations = 21.8 total cpu time spent up to now is 63.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3225 PWs) bands (ev): -31.6062 -31.6062 -31.5939 -31.5939 -14.3673 -14.3673 -14.2968 -14.2968 -13.2619 -13.2619 -13.1616 -13.1616 -13.1358 -13.1358 -13.1285 -13.1285 1.3872 1.3872 3.8628 3.8628 5.0167 5.0167 7.2666 7.2666 7.2863 7.2863 7.3271 7.3271 k = 0.0116 0.0067-0.0000 ( 3229 PWs) bands (ev): -31.6062 -31.6062 -31.5939 -31.5939 -14.3673 -14.3673 -14.2969 -14.2969 -13.2619 -13.2619 -13.1617 -13.1617 -13.1360 -13.1360 -13.1286 -13.1286 1.3892 1.3892 3.8648 3.8648 5.0165 5.0165 7.2460 7.2460 7.2982 7.2982 7.3351 7.3351 k = 0.0233 0.0134-0.0000 ( 3231 PWs) bands (ev): -31.6062 -31.6062 -31.5939 -31.5939 -14.3674 -14.3674 -14.2971 -14.2971 -13.2618 -13.2618 -13.1621 -13.1621 -13.1364 -13.1364 -13.1287 -13.1287 1.3950 1.3950 3.8710 3.8710 5.0161 5.0161 7.2130 7.2130 7.3093 7.3093 7.3548 7.3548 k = 0.0349 0.0201-0.0000 ( 3229 PWs) bands (ev): -31.6061 -31.6061 -31.5938 -31.5938 -14.3676 -14.3676 -14.2975 -14.2975 -13.2618 -13.2618 -13.1627 -13.1627 -13.1371 -13.1371 -13.1290 -13.1290 1.4046 1.4046 3.8812 3.8812 5.0154 5.0154 7.1754 7.1754 7.3199 7.3199 7.3783 7.3783 k = 0.0465 0.0269-0.0000 ( 3229 PWs) bands (ev): -31.6060 -31.6060 -31.5938 -31.5938 -14.3678 -14.3678 -14.2981 -14.2981 -13.2618 -13.2618 -13.1636 -13.1636 -13.1381 -13.1381 -13.1294 -13.1294 1.4181 1.4181 3.8955 3.8955 5.0144 5.0144 7.1338 7.1338 7.3329 7.3329 7.4022 7.4022 k = 0.0581 0.0336-0.0000 ( 3226 PWs) bands (ev): -31.6058 -31.6058 -31.5937 -31.5937 -14.3681 -14.3681 -14.2989 -14.2989 -13.2617 -13.2617 -13.1646 -13.1646 -13.1394 -13.1394 -13.1299 -13.1299 1.4353 1.4353 3.9137 3.9137 5.0131 5.0131 7.0885 7.0885 7.3489 7.3489 7.4254 7.4254 k = 0.0698 0.0403-0.0000 ( 3220 PWs) bands (ev): -31.6057 -31.6057 -31.5936 -31.5936 -14.3684 -14.3684 -14.2998 -14.2998 -13.2617 -13.2617 -13.1660 -13.1660 -13.1411 -13.1411 -13.1304 -13.1304 1.4564 1.4564 3.9359 3.9359 5.0117 5.0117 7.0396 7.0396 7.3681 7.3681 7.4465 7.4465 k = 0.0814 0.0470-0.0000 ( 3224 PWs) bands (ev): -31.6055 -31.6055 -31.5935 -31.5935 -14.3688 -14.3688 -14.3009 -14.3009 -13.2616 -13.2616 -13.1675 -13.1675 -13.1430 -13.1430 -13.1310 -13.1310 1.4812 1.4812 3.9620 3.9620 5.0101 5.0101 6.9872 6.9872 7.3907 7.3907 7.4602 7.4602 k = 0.0930 0.0537-0.0000 ( 3224 PWs) bands (ev): -31.6052 -31.6052 -31.5934 -31.5934 -14.3693 -14.3693 -14.3021 -14.3021 -13.2615 -13.2615 -13.1692 -13.1692 -13.1452 -13.1452 -13.1316 -13.1316 1.5098 1.5098 3.9919 3.9919 5.0083 5.0083 6.9317 6.9317 7.4165 7.4165 7.4516 7.4516 k = 0.1047 0.0604-0.0000 ( 3222 PWs) bands (ev): -31.6050 -31.6050 -31.5933 -31.5933 -14.3698 -14.3698 -14.3035 -14.3035 -13.2614 -13.2614 -13.1711 -13.1711 -13.1478 -13.1478 -13.1323 -13.1323 1.5420 1.5420 4.0255 4.0255 5.0065 5.0065 6.8733 6.8733 7.4163 7.4163 7.4465 7.4465 k = 0.1163 0.0671-0.0000 ( 3222 PWs) bands (ev): -31.6047 -31.6047 -31.5931 -31.5931 -14.3704 -14.3704 -14.3050 -14.3050 -13.2613 -13.2613 -13.1732 -13.1732 -13.1506 -13.1506 -13.1331 -13.1331 1.5778 1.5778 4.0627 4.0627 5.0046 5.0046 6.8123 6.8123 7.3703 7.3703 7.4789 7.4789 k = 0.1279 0.0738-0.0000 ( 3214 PWs) bands (ev): -31.6044 -31.6044 -31.5930 -31.5930 -14.3710 -14.3710 -14.3066 -14.3066 -13.2612 -13.2612 -13.1754 -13.1754 -13.1536 -13.1536 -13.1339 -13.1339 1.6172 1.6172 4.1032 4.1032 5.0028 5.0028 6.7490 6.7490 7.3189 7.3189 7.5148 7.5148 k = 0.1395 0.0806-0.0000 ( 3220 PWs) bands (ev): -31.6041 -31.6041 -31.5928 -31.5928 -14.3716 -14.3716 -14.3084 -14.3084 -13.2611 -13.2611 -13.1777 -13.1777 -13.1569 -13.1569 -13.1347 -13.1347 1.6601 1.6601 4.1471 4.1471 5.0010 5.0010 6.6838 6.6838 7.2647 7.2647 7.5539 7.5539 k = 0.1512 0.0873-0.0000 ( 3212 PWs) bands (ev): -31.6038 -31.6038 -31.5926 -31.5926 -14.3723 -14.3723 -14.3103 -14.3103 -13.2610 -13.2610 -13.1802 -13.1802 -13.1604 -13.1604 -13.1357 -13.1357 1.7064 1.7064 4.1941 4.1941 4.9994 4.9994 6.6169 6.6169 7.2089 7.2089 7.5959 7.5959 k = 0.1628 0.0940-0.0000 ( 3212 PWs) bands (ev): -31.6034 -31.6034 -31.5925 -31.5925 -14.3731 -14.3731 -14.3123 -14.3123 -13.2610 -13.2610 -13.1828 -13.1828 -13.1641 -13.1641 -13.1366 -13.1366 1.7561 1.7561 4.2439 4.2439 4.9979 4.9979 6.5487 6.5487 7.1522 7.1522 7.6286 7.6286 k = 0.1744 0.1007-0.0000 ( 3210 PWs) bands (ev): -31.6030 -31.6030 -31.5923 -31.5923 -14.3738 -14.3738 -14.3145 -14.3145 -13.2609 -13.2609 -13.1854 -13.1854 -13.1679 -13.1679 -13.1376 -13.1376 1.8091 1.8091 4.2963 4.2963 4.9967 4.9967 6.4795 6.4795 7.0954 7.0954 7.5723 7.5723 k = 0.1860 0.1074-0.0000 ( 3214 PWs) bands (ev): -31.6026 -31.6026 -31.5921 -31.5921 -14.3746 -14.3746 -14.3167 -14.3167 -13.2608 -13.2608 -13.1880 -13.1880 -13.1719 -13.1719 -13.1387 -13.1387 1.8653 1.8653 4.3511 4.3511 4.9958 4.9958 6.4094 6.4094 7.0390 7.0390 7.5072 7.5072 k = 0.1977 0.1141-0.0000 ( 3210 PWs) bands (ev): -31.6022 -31.6022 -31.5919 -31.5919 -14.3755 -14.3755 -14.3190 -14.3190 -13.2607 -13.2607 -13.1907 -13.1907 -13.1760 -13.1760 -13.1398 -13.1398 1.9246 1.9246 4.4080 4.4080 4.9952 4.9952 6.3387 6.3387 6.9838 6.9838 7.4410 7.4410 k = 0.2093 0.1208-0.0000 ( 3210 PWs) bands (ev): -31.6018 -31.6018 -31.5917 -31.5917 -14.3763 -14.3763 -14.3213 -14.3213 -13.2607 -13.2607 -13.1934 -13.1934 -13.1803 -13.1803 -13.1410 -13.1410 1.9870 1.9870 4.4664 4.4664 4.9950 4.9950 6.2676 6.2676 6.9301 6.9301 7.3745 7.3745 k = 0.2209 0.1276-0.0000 ( 3210 PWs) bands (ev): -31.6013 -31.6013 -31.5915 -31.5915 -14.3772 -14.3772 -14.3238 -14.3238 -13.2607 -13.2607 -13.1960 -13.1960 -13.1846 -13.1846 -13.1422 -13.1422 2.0522 2.0522 4.5261 4.5261 4.9953 4.9953 6.1961 6.1961 6.8786 6.8786 7.3081 7.3081 k = 0.2326 0.1343-0.0000 ( 3216 PWs) bands (ev): -31.6009 -31.6009 -31.5913 -31.5913 -14.3780 -14.3780 -14.3263 -14.3263 -13.2608 -13.2608 -13.1986 -13.1986 -13.1890 -13.1890 -13.1434 -13.1434 2.1202 2.1202 4.5866 4.5866 4.9961 4.9961 6.1245 6.1245 6.8299 6.8299 7.2421 7.2421 k = 0.2442 0.1410-0.0000 ( 3214 PWs) bands (ev): -31.6004 -31.6004 -31.5911 -31.5911 -14.3789 -14.3789 -14.3288 -14.3288 -13.2609 -13.2609 -13.2011 -13.2011 -13.1934 -13.1934 -13.1447 -13.1447 2.1910 2.1910 4.6472 4.6472 4.9974 4.9974 6.0527 6.0527 6.7845 6.7845 7.1767 7.1767 k = 0.2558 0.1477-0.0000 ( 3218 PWs) bands (ev): -31.6000 -31.6000 -31.5909 -31.5909 -14.3797 -14.3797 -14.3314 -14.3314 -13.2610 -13.2610 -13.2035 -13.2035 -13.1978 -13.1978 -13.1460 -13.1460 2.2642 2.2642 4.7073 4.7073 4.9993 4.9993 5.9808 5.9808 6.7429 6.7429 7.1121 7.1121 k = 0.2674 0.1544-0.0000 ( 3226 PWs) bands (ev): -31.5995 -31.5995 -31.5907 -31.5907 -14.3806 -14.3806 -14.3340 -14.3340 -13.2612 -13.2612 -13.2057 -13.2057 -13.2023 -13.2023 -13.1473 -13.1473 2.3400 2.3400 4.7662 4.7662 5.0018 5.0018 5.9090 5.9090 6.7058 6.7058 7.0486 7.0486 k = 0.2791 0.1611-0.0000 ( 3218 PWs) bands (ev): -31.5990 -31.5990 -31.5906 -31.5906 -14.3814 -14.3814 -14.3366 -14.3366 -13.2615 -13.2615 -13.2078 -13.2078 -13.2067 -13.2067 -13.1486 -13.1486 2.4180 2.4180 4.8231 4.8231 5.0049 5.0049 5.8372 5.8372 6.6737 6.6737 6.9863 6.9863 k = 0.2907 0.1678-0.0000 ( 3218 PWs) bands (ev): -31.5986 -31.5986 -31.5904 -31.5904 -14.3822 -14.3822 -14.3392 -14.3392 -13.2618 -13.2618 -13.2111 -13.2111 -13.2097 -13.2097 -13.1500 -13.1500 2.4981 2.4981 4.8770 4.8770 5.0089 5.0089 5.7656 5.7656 6.6471 6.6471 6.9254 6.9254 k = 0.3023 0.1745-0.0000 ( 3224 PWs) bands (ev): -31.5981 -31.5981 -31.5902 -31.5902 -14.3829 -14.3829 -14.3418 -14.3418 -13.2622 -13.2622 -13.2154 -13.2154 -13.2114 -13.2114 -13.1513 -13.1513 2.5802 2.5802 4.9268 4.9268 5.0138 5.0138 5.6942 5.6942 6.6266 6.6266 6.8662 6.8662 k = 0.3140 0.1813-0.0000 ( 3216 PWs) bands (ev): -31.5977 -31.5977 -31.5901 -31.5901 -14.3836 -14.3836 -14.3443 -14.3443 -13.2627 -13.2627 -13.2196 -13.2196 -13.2129 -13.2129 -13.1526 -13.1526 2.6642 2.6642 4.9706 4.9706 5.0204 5.0204 5.6234 5.6234 6.6126 6.6126 6.8089 6.8089 k = 0.3256 0.1880-0.0000 ( 3208 PWs) bands (ev): -31.5972 -31.5972 -31.5899 -31.5899 -14.3843 -14.3843 -14.3468 -14.3468 -13.2633 -13.2633 -13.2237 -13.2237 -13.2142 -13.2142 -13.1540 -13.1540 2.7498 2.7498 5.0037 5.0037 5.0323 5.0323 5.5536 5.5536 6.6050 6.6050 6.7538 6.7538 k = 0.3372 0.1947-0.0000 ( 3212 PWs) bands (ev): -31.5968 -31.5968 -31.5898 -31.5898 -14.3850 -14.3850 -14.3493 -14.3493 -13.2639 -13.2639 -13.2277 -13.2277 -13.2153 -13.2153 -13.1553 -13.1553 2.8368 2.8368 5.0200 5.0200 5.0540 5.0540 5.4858 5.4858 6.6036 6.6036 6.7014 6.7014 k = 0.3488 0.2014-0.0000 ( 3222 PWs) bands (ev): -31.5964 -31.5964 -31.5897 -31.5897 -14.3855 -14.3855 -14.3517 -14.3517 -13.2645 -13.2645 -13.2316 -13.2316 -13.2162 -13.2162 -13.1566 -13.1566 2.9251 2.9251 5.0289 5.0289 5.0740 5.0740 5.4217 5.4217 6.6060 6.6060 6.6542 6.6542 k = 0.3605 0.2081-0.0000 ( 3234 PWs) bands (ev): -31.5960 -31.5960 -31.5896 -31.5896 -14.3860 -14.3860 -14.3540 -14.3540 -13.2651 -13.2651 -13.2353 -13.2353 -13.2169 -13.2169 -13.1578 -13.1578 3.0143 3.0143 5.0362 5.0362 5.0827 5.0827 5.3647 5.3647 6.5904 6.5904 6.6334 6.6334 k = 0.3721 0.2148-0.0000 ( 3230 PWs) bands (ev): -31.5956 -31.5956 -31.5895 -31.5895 -14.3865 -14.3865 -14.3562 -14.3562 -13.2657 -13.2657 -13.2389 -13.2389 -13.2174 -13.2174 -13.1591 -13.1591 3.1043 3.1043 5.0433 5.0433 5.0738 5.0738 5.3201 5.3201 6.5497 6.5497 6.6457 6.6457 k = 0.3837 0.2215-0.0000 ( 3234 PWs) bands (ev): -31.5952 -31.5952 -31.5894 -31.5894 -14.3869 -14.3869 -14.3583 -14.3583 -13.2663 -13.2663 -13.2423 -13.2423 -13.2178 -13.2178 -13.1602 -13.1602 3.1947 3.1947 5.0414 5.0414 5.0519 5.0519 5.2922 5.2922 6.5081 6.5081 6.6661 6.6661 k = 0.3953 0.2283-0.0000 ( 3230 PWs) bands (ev): -31.5948 -31.5948 -31.5893 -31.5893 -14.3872 -14.3872 -14.3603 -14.3603 -13.2668 -13.2668 -13.2455 -13.2455 -13.2180 -13.2180 -13.1613 -13.1613 3.2852 3.2852 4.9925 4.9925 5.0579 5.0579 5.2786 5.2786 6.4689 6.4689 6.6900 6.6900 k = 0.4070 0.2350-0.0000 ( 3226 PWs) bands (ev): -31.5945 -31.5945 -31.5893 -31.5893 -14.3874 -14.3874 -14.3621 -14.3621 -13.2672 -13.2672 -13.2485 -13.2485 -13.2182 -13.2182 -13.1624 -13.1624 3.3753 3.3753 4.9306 4.9306 5.0646 5.0646 5.2731 5.2731 6.4327 6.4327 6.7158 6.7158 k = 0.4186 0.2417-0.0000 ( 3222 PWs) bands (ev): -31.5942 -31.5942 -31.5892 -31.5892 -14.3876 -14.3876 -14.3638 -14.3638 -13.2674 -13.2674 -13.2512 -13.2512 -13.2183 -13.2183 -13.1633 -13.1633 3.4645 3.4645 4.8622 4.8622 5.0711 5.0711 5.2711 5.2711 6.4001 6.4001 6.7419 6.7419 k = 0.4302 0.2484-0.0000 ( 3218 PWs) bands (ev): -31.5940 -31.5940 -31.5892 -31.5892 -14.3878 -14.3878 -14.3654 -14.3654 -13.2676 -13.2676 -13.2538 -13.2538 -13.2183 -13.2183 -13.1641 -13.1641 3.5519 3.5519 4.7909 4.7909 5.0772 5.0772 5.2703 5.2703 6.3712 6.3712 6.7670 6.7670 k = 0.4419 0.2551-0.0000 ( 3218 PWs) bands (ev): -31.5937 -31.5937 -31.5892 -31.5892 -14.3878 -14.3878 -14.3667 -14.3667 -13.2676 -13.2676 -13.2562 -13.2562 -13.2182 -13.2182 -13.1649 -13.1649 3.6367 3.6367 4.7190 4.7190 5.0826 5.0826 5.2699 5.2699 6.3463 6.3463 6.7900 6.7900 k = 0.4535 0.2618-0.0000 ( 3218 PWs) bands (ev): -31.5935 -31.5935 -31.5891 -31.5891 -14.3879 -14.3879 -14.3678 -14.3678 -13.2674 -13.2674 -13.2583 -13.2583 -13.2182 -13.2182 -13.1655 -13.1655 3.7169 3.7169 4.6488 4.6488 5.0874 5.0874 5.2694 5.2694 6.3256 6.3256 6.8100 6.8100 k = 0.4651 0.2685-0.0000 ( 3220 PWs) bands (ev): -31.5934 -31.5934 -31.5891 -31.5891 -14.3879 -14.3879 -14.3687 -14.3687 -13.2671 -13.2671 -13.2601 -13.2601 -13.2181 -13.2181 -13.1660 -13.1660 3.7899 3.7899 4.5835 4.5835 5.0912 5.0912 5.2689 5.2689 6.3093 6.3093 6.8263 6.8263 k = 0.4767 0.2752-0.0000 ( 3224 PWs) bands (ev): -31.5933 -31.5933 -31.5891 -31.5891 -14.3879 -14.3879 -14.3694 -14.3694 -13.2666 -13.2666 -13.2618 -13.2618 -13.2181 -13.2181 -13.1663 -13.1663 3.8511 3.8511 4.5277 4.5277 5.0941 5.0941 5.2684 5.2684 6.2976 6.2976 6.8383 6.8383 k = 0.4884 0.2820-0.0000 ( 3220 PWs) bands (ev): -31.5932 -31.5932 -31.5891 -31.5891 -14.3879 -14.3879 -14.3698 -14.3698 -13.2660 -13.2660 -13.2631 -13.2631 -13.2181 -13.2181 -13.1665 -13.1665 3.8935 3.8935 4.4885 4.4885 5.0958 5.0958 5.2681 5.2681 6.2904 6.2904 6.8456 6.8456 k = 0.5000 0.2887-0.0000 ( 3222 PWs) bands (ev): -31.5932 -31.5932 -31.5891 -31.5891 -14.3879 -14.3879 -14.3699 -14.3699 -13.2656 -13.2656 -13.2637 -13.2637 -13.2180 -13.2180 -13.1666 -13.1666 3.9090 3.9090 4.4741 4.4741 5.0964 5.0964 5.2680 5.2680 6.2881 6.2881 6.8481 6.8481 k = 0.5000 0.2887-0.0000 ( 3222 PWs) bands (ev): -31.5932 -31.5932 -31.5891 -31.5891 -14.3879 -14.3879 -14.3699 -14.3699 -13.2656 -13.2656 -13.2637 -13.2637 -13.2180 -13.2180 -13.1666 -13.1666 3.9090 3.9090 4.4741 4.4741 5.0964 5.0964 5.2680 5.2680 6.2881 6.2881 6.8481 6.8481 k = 0.4933 0.3002-0.0000 ( 3214 PWs) bands (ev): -31.5932 -31.5932 -31.5891 -31.5891 -14.3879 -14.3879 -14.3700 -14.3700 -13.2655 -13.2655 -13.2637 -13.2637 -13.2181 -13.2181 -13.1667 -13.1667 3.9108 3.9108 4.4752 4.4752 5.0973 5.0973 5.2682 5.2682 6.2881 6.2881 6.8486 6.8486 k = 0.4867 0.3118-0.0000 ( 3214 PWs) bands (ev): -31.5931 -31.5931 -31.5891 -31.5891 -14.3879 -14.3879 -14.3701 -14.3701 -13.2654 -13.2654 -13.2636 -13.2636 -13.2183 -13.2183 -13.1671 -13.1671 3.9162 3.9162 4.4784 4.4784 5.0997 5.0997 5.2687 5.2687 6.2881 6.2881 6.8500 6.8500 k = 0.4800 0.3233-0.0000 ( 3216 PWs) bands (ev): -31.5931 -31.5931 -31.5891 -31.5891 -14.3879 -14.3879 -14.3702 -14.3702 -13.2652 -13.2652 -13.2635 -13.2635 -13.2186 -13.2186 -13.1676 -13.1676 3.9251 3.9251 4.4837 4.4837 5.1039 5.1039 5.2695 5.2695 6.2882 6.2882 6.8525 6.8525 k = 0.4733 0.3349-0.0000 ( 3222 PWs) bands (ev): -31.5931 -31.5931 -31.5891 -31.5891 -14.3879 -14.3879 -14.3704 -14.3704 -13.2649 -13.2649 -13.2634 -13.2634 -13.2191 -13.2191 -13.1684 -13.1684 3.9375 3.9375 4.4910 4.4910 5.1096 5.1096 5.2706 5.2706 6.2883 6.2883 6.8559 6.8559 k = 0.4667 0.3464-0.0000 ( 3220 PWs) bands (ev): -31.5930 -31.5930 -31.5891 -31.5891 -14.3879 -14.3879 -14.3707 -14.3707 -13.2645 -13.2645 -13.2632 -13.2632 -13.2196 -13.2196 -13.1694 -13.1694 3.9534 3.9534 4.5003 4.5003 5.1170 5.1170 5.2718 5.2718 6.2885 6.2885 6.8603 6.8603 k = 0.4600 0.3580-0.0000 ( 3224 PWs) bands (ev): -31.5929 -31.5929 -31.5891 -31.5891 -14.3879 -14.3879 -14.3710 -14.3710 -13.2641 -13.2641 -13.2630 -13.2630 -13.2202 -13.2202 -13.1707 -13.1707 3.9726 3.9726 4.5113 4.5113 5.1259 5.1259 5.2731 5.2731 6.2887 6.2887 6.8655 6.8655 k = 0.4533 0.3695-0.0000 ( 3232 PWs) bands (ev): -31.5928 -31.5928 -31.5891 -31.5891 -14.3878 -14.3878 -14.3714 -14.3714 -13.2638 -13.2638 -13.2626 -13.2626 -13.2209 -13.2209 -13.1721 -13.1721 3.9952 3.9952 4.5240 4.5240 5.1363 5.1363 5.2742 5.2742 6.2889 6.2889 6.8716 6.8716 k = 0.4467 0.3811-0.0000 ( 3228 PWs) bands (ev): -31.5927 -31.5927 -31.5891 -31.5891 -14.3878 -14.3878 -14.3718 -14.3718 -13.2636 -13.2636 -13.2620 -13.2620 -13.2217 -13.2217 -13.1737 -13.1737 4.0209 4.0209 4.5381 4.5381 5.1481 5.1481 5.2751 5.2751 6.2892 6.2892 6.8784 6.8784 k = 0.4400 0.3926-0.0000 ( 3224 PWs) bands (ev): -31.5926 -31.5926 -31.5891 -31.5891 -14.3878 -14.3878 -14.3722 -14.3722 -13.2633 -13.2633 -13.2614 -13.2614 -13.2225 -13.2225 -13.1754 -13.1754 4.0498 4.0498 4.5536 4.5536 5.1613 5.1613 5.2754 5.2754 6.2897 6.2897 6.8857 6.8857 k = 0.4333 0.4041-0.0000 ( 3226 PWs) bands (ev): -31.5925 -31.5925 -31.5891 -31.5891 -14.3877 -14.3877 -14.3728 -14.3728 -13.2631 -13.2631 -13.2607 -13.2607 -13.2233 -13.2233 -13.1773 -13.1773 4.0815 4.0815 4.5702 4.5702 5.1758 5.1758 5.2748 5.2748 6.2902 6.2902 6.8921 6.8921 k = 0.4267 0.4157-0.0000 ( 3230 PWs) bands (ev): -31.5923 -31.5923 -31.5891 -31.5891 -14.3877 -14.3877 -14.3733 -14.3733 -13.2629 -13.2629 -13.2600 -13.2600 -13.2240 -13.2240 -13.1794 -13.1794 4.1160 4.1160 4.5878 4.5878 5.1915 5.1915 5.2730 5.2730 6.2908 6.2908 6.8823 6.8823 k = 0.4200 0.4272-0.0000 ( 3234 PWs) bands (ev): -31.5922 -31.5922 -31.5891 -31.5891 -14.3876 -14.3876 -14.3739 -14.3739 -13.2627 -13.2627 -13.2593 -13.2593 -13.2247 -13.2247 -13.1816 -13.1816 4.1531 4.1531 4.6061 4.6061 5.2082 5.2082 5.2695 5.2695 6.2916 6.2916 6.8379 6.8379 k = 0.4133 0.4388-0.0000 ( 3234 PWs) bands (ev): -31.5920 -31.5920 -31.5892 -31.5892 -14.3875 -14.3875 -14.3746 -14.3746 -13.2625 -13.2625 -13.2586 -13.2586 -13.2253 -13.2253 -13.1839 -13.1839 4.1927 4.1927 4.6250 4.6250 5.2257 5.2257 5.2639 5.2639 6.2926 6.2926 6.7875 6.7875 k = 0.4067 0.4503-0.0000 ( 3230 PWs) bands (ev): -31.5919 -31.5919 -31.5892 -31.5892 -14.3874 -14.3874 -14.3752 -14.3752 -13.2623 -13.2623 -13.2580 -13.2580 -13.2257 -13.2257 -13.1863 -13.1863 4.2345 4.2345 4.6443 4.6443 5.2429 5.2429 5.2564 5.2564 6.2938 6.2938 6.7362 6.7362 k = 0.4000 0.4619-0.0000 ( 3226 PWs) bands (ev): -31.5917 -31.5917 -31.5892 -31.5892 -14.3872 -14.3872 -14.3759 -14.3759 -13.2621 -13.2621 -13.2575 -13.2575 -13.2259 -13.2259 -13.1888 -13.1888 4.2783 4.2783 4.6639 4.6639 5.2416 5.2416 5.2644 5.2644 6.2953 6.2953 6.6850 6.6850 k = 0.3933 0.4734-0.0000 ( 3218 PWs) bands (ev): -31.5915 -31.5915 -31.5892 -31.5892 -14.3870 -14.3870 -14.3766 -14.3766 -13.2619 -13.2619 -13.2571 -13.2571 -13.2259 -13.2259 -13.1913 -13.1913 4.3239 4.3239 4.6837 4.6837 5.2260 5.2260 5.2830 5.2830 6.2971 6.2971 6.6348 6.6348 k = 0.3867 0.4850-0.0000 ( 3226 PWs) bands (ev): -31.5914 -31.5914 -31.5893 -31.5893 -14.3868 -14.3868 -14.3774 -14.3774 -13.2617 -13.2617 -13.2569 -13.2569 -13.2256 -13.2256 -13.1939 -13.1939 4.3710 4.3710 4.7035 4.7035 5.2052 5.2052 5.3019 5.3019 6.2992 6.2992 6.5862 6.5862 k = 0.3800 0.4965-0.0000 ( 3226 PWs) bands (ev): -31.5912 -31.5912 -31.5893 -31.5893 -14.3866 -14.3866 -14.3781 -14.3781 -13.2615 -13.2615 -13.2568 -13.2568 -13.2251 -13.2251 -13.1964 -13.1964 4.4195 4.4195 4.7234 4.7234 5.1792 5.1792 5.3205 5.3205 6.3017 6.3017 6.5399 6.5399 k = 0.3733 0.5081-0.0000 ( 3230 PWs) bands (ev): -31.5910 -31.5910 -31.5894 -31.5894 -14.3863 -14.3863 -14.3789 -14.3789 -13.2613 -13.2613 -13.2568 -13.2568 -13.2243 -13.2243 -13.1990 -13.1990 4.4690 4.4690 4.7431 4.7431 5.1475 5.1475 5.3383 5.3383 6.3047 6.3047 6.4965 6.4965 k = 0.3667 0.5196-0.0000 ( 3234 PWs) bands (ev): -31.5909 -31.5909 -31.5895 -31.5895 -14.3860 -14.3860 -14.3797 -14.3797 -13.2611 -13.2611 -13.2569 -13.2569 -13.2232 -13.2232 -13.2015 -13.2015 4.5192 4.5192 4.7626 4.7626 5.1099 5.1099 5.3547 5.3547 6.3083 6.3083 6.4568 6.4568 k = 0.3600 0.5312-0.0000 ( 3228 PWs) bands (ev): -31.5907 -31.5907 -31.5896 -31.5896 -14.3856 -14.3856 -14.3804 -14.3804 -13.2610 -13.2610 -13.2571 -13.2571 -13.2219 -13.2219 -13.2039 -13.2039 4.5699 4.5699 4.7814 4.7814 5.0667 5.0667 5.3693 5.3693 6.3124 6.3124 6.4215 6.4215 k = 0.3533 0.5427-0.0000 ( 3230 PWs) bands (ev): -31.5905 -31.5905 -31.5897 -31.5897 -14.3851 -14.3851 -14.3812 -14.3812 -13.2609 -13.2609 -13.2572 -13.2572 -13.2205 -13.2205 -13.2063 -13.2063 4.6208 4.6208 4.7990 4.7990 5.0188 5.0188 5.3816 5.3816 6.3171 6.3171 6.3914 6.3914 k = 0.3467 0.5543-0.0000 ( 3224 PWs) bands (ev): -31.5903 -31.5903 -31.5898 -31.5898 -14.3846 -14.3846 -14.3819 -14.3819 -13.2609 -13.2609 -13.2574 -13.2574 -13.2190 -13.2190 -13.2084 -13.2084 4.6712 4.6712 4.8128 4.8128 4.9689 4.9689 5.3908 5.3908 6.3225 6.3225 6.3671 6.3671 k = 0.3400 0.5658-0.0000 ( 3216 PWs) bands (ev): -31.5902 -31.5902 -31.5899 -31.5899 -14.3841 -14.3841 -14.3826 -14.3826 -13.2609 -13.2609 -13.2575 -13.2575 -13.2176 -13.2176 -13.2101 -13.2101 4.7198 4.7198 4.8149 4.8149 4.9267 4.9267 5.3967 5.3967 6.3282 6.3282 6.3496 6.3496 k = 0.3333 0.5774-0.0000 ( 3216 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3837 -14.3837 -14.3831 -14.3831 -13.2609 -13.2609 -13.2575 -13.2575 -13.2170 -13.2170 -13.2109 -13.2109 4.7526 4.7526 4.8001 4.8001 4.9113 4.9113 5.3987 5.3987 6.3318 6.3318 6.3421 6.3421 k = 0.3333 0.5774-0.0000 ( 3216 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3837 -14.3837 -14.3831 -14.3831 -13.2609 -13.2609 -13.2575 -13.2575 -13.2170 -13.2170 -13.2109 -13.2109 4.7526 4.7526 4.8001 4.8001 4.9113 4.9113 5.3987 5.3987 6.3318 6.3318 6.3421 6.3421 k = 0.3265 0.5656-0.0000 ( 3218 PWs) bands (ev): -31.5902 -31.5902 -31.5899 -31.5899 -14.3841 -14.3841 -14.3826 -14.3826 -13.2609 -13.2609 -13.2575 -13.2575 -13.2176 -13.2176 -13.2101 -13.2101 4.7091 4.7091 4.8317 4.8317 4.9206 4.9206 5.3965 5.3965 6.3308 6.3308 6.3473 6.3473 k = 0.3197 0.5538-0.0000 ( 3222 PWs) bands (ev): -31.5904 -31.5904 -31.5898 -31.5898 -14.3847 -14.3847 -14.3818 -14.3818 -13.2608 -13.2608 -13.2574 -13.2574 -13.2190 -13.2190 -13.2083 -13.2083 4.6354 4.6354 4.8786 4.8786 4.9395 4.9395 5.3903 5.3903 6.3344 6.3344 6.3565 6.3565 k = 0.3129 0.5420-0.0000 ( 3220 PWs) bands (ev): -31.5906 -31.5906 -31.5896 -31.5896 -14.3853 -14.3853 -14.3809 -14.3809 -13.2606 -13.2606 -13.2573 -13.2573 -13.2206 -13.2206 -13.2062 -13.2062 4.5528 4.5528 4.9253 4.9253 4.9629 4.9629 5.3801 5.3801 6.3446 6.3446 6.3673 6.3673 k = 0.3061 0.5302-0.0000 ( 3226 PWs) bands (ev): -31.5908 -31.5908 -31.5895 -31.5895 -14.3859 -14.3859 -14.3799 -14.3799 -13.2603 -13.2603 -13.2572 -13.2572 -13.2221 -13.2221 -13.2038 -13.2038 4.4648 4.4648 4.9684 4.9684 4.9910 4.9910 5.3665 5.3665 6.3611 6.3611 6.3799 6.3799 k = 0.2993 0.5184-0.0000 ( 3226 PWs) bands (ev): -31.5910 -31.5910 -31.5894 -31.5894 -14.3863 -14.3863 -14.3788 -14.3788 -13.2599 -13.2599 -13.2571 -13.2571 -13.2234 -13.2234 -13.2013 -13.2013 4.3728 4.3728 5.0034 5.0034 5.0275 5.0275 5.3500 5.3500 6.3828 6.3828 6.3948 6.3948 k = 0.2925 0.5067-0.0000 ( 3242 PWs) bands (ev): -31.5912 -31.5912 -31.5893 -31.5893 -14.3868 -14.3868 -14.3776 -14.3776 -13.2593 -13.2593 -13.2570 -13.2570 -13.2246 -13.2246 -13.1988 -13.1988 4.2779 4.2779 5.0335 5.0335 5.0684 5.0684 5.3313 5.3313 6.4044 6.4044 6.4166 6.4166 k = 0.2857 0.4949-0.0000 ( 3240 PWs) bands (ev): -31.5915 -31.5915 -31.5892 -31.5892 -14.3871 -14.3871 -14.3763 -14.3763 -13.2585 -13.2585 -13.2569 -13.2569 -13.2256 -13.2256 -13.1962 -13.1962 4.1806 4.1806 5.0632 5.0632 5.1089 5.1089 5.3110 5.3110 6.4227 6.4227 6.4481 6.4481 k = 0.2789 0.4831-0.0000 ( 3244 PWs) bands (ev): -31.5918 -31.5918 -31.5892 -31.5892 -14.3874 -14.3874 -14.3749 -14.3749 -13.2577 -13.2577 -13.2567 -13.2567 -13.2264 -13.2264 -13.1935 -13.1935 4.0816 4.0816 5.0938 5.0938 5.1473 5.1473 5.2898 5.2898 6.4415 6.4415 6.4849 6.4849 k = 0.2721 0.4713-0.0000 ( 3244 PWs) bands (ev): -31.5921 -31.5921 -31.5891 -31.5891 -14.3877 -14.3877 -14.3734 -14.3734 -13.2572 -13.2572 -13.2560 -13.2560 -13.2270 -13.2270 -13.1909 -13.1909 3.9813 3.9813 5.1254 5.1254 5.1827 5.1827 5.2684 5.2684 6.4616 6.4616 6.5253 6.5253 k = 0.2653 0.4595-0.0000 ( 3250 PWs) bands (ev): -31.5924 -31.5924 -31.5891 -31.5891 -14.3878 -14.3878 -14.3718 -14.3718 -13.2571 -13.2571 -13.2547 -13.2547 -13.2273 -13.2273 -13.1883 -13.1883 3.8801 3.8801 5.1578 5.1578 5.2138 5.2138 5.2486 5.2486 6.4834 6.4834 6.5686 6.5686 k = 0.2585 0.4477-0.0000 ( 3242 PWs) bands (ev): -31.5928 -31.5928 -31.5891 -31.5891 -14.3879 -14.3879 -14.3701 -14.3701 -13.2571 -13.2571 -13.2531 -13.2531 -13.2274 -13.2274 -13.1856 -13.1856 3.7785 3.7785 5.1876 5.1876 5.2254 5.2254 5.2483 5.2483 6.5068 6.5068 6.6129 6.6129 k = 0.2517 0.4360-0.0000 ( 3250 PWs) bands (ev): -31.5931 -31.5931 -31.5891 -31.5891 -14.3879 -14.3879 -14.3683 -14.3683 -13.2571 -13.2571 -13.2513 -13.2513 -13.2272 -13.2272 -13.1830 -13.1830 3.6768 3.6768 5.1917 5.1917 5.2379 5.2379 5.2703 5.2703 6.5315 6.5315 6.6284 6.6284 k = 0.2449 0.4242-0.0000 ( 3246 PWs) bands (ev): -31.5935 -31.5935 -31.5891 -31.5891 -14.3878 -14.3878 -14.3663 -14.3663 -13.2572 -13.2572 -13.2493 -13.2493 -13.2268 -13.2268 -13.1804 -13.1804 3.5753 3.5753 5.1746 5.1746 5.2690 5.2690 5.2914 5.2914 6.5536 6.5536 6.5890 6.5890 k = 0.2381 0.4124-0.0000 ( 3246 PWs) bands (ev): -31.5939 -31.5939 -31.5892 -31.5892 -14.3877 -14.3877 -14.3643 -14.3643 -13.2574 -13.2574 -13.2470 -13.2470 -13.2262 -13.2262 -13.1778 -13.1778 3.4741 3.4741 5.1556 5.1556 5.2898 5.2898 5.3206 5.3206 6.5328 6.5328 6.5944 6.5944 k = 0.2313 0.4006-0.0000 ( 3250 PWs) bands (ev): -31.5943 -31.5943 -31.5892 -31.5892 -14.3874 -14.3874 -14.3622 -14.3622 -13.2575 -13.2575 -13.2446 -13.2446 -13.2253 -13.2253 -13.1752 -13.1752 3.3737 3.3737 5.1369 5.1369 5.2951 5.2951 5.3599 5.3599 6.4959 6.4959 6.6240 6.6240 k = 0.2245 0.3888-0.0000 ( 3250 PWs) bands (ev): -31.5947 -31.5947 -31.5893 -31.5893 -14.3871 -14.3871 -14.3600 -14.3600 -13.2577 -13.2577 -13.2420 -13.2420 -13.2241 -13.2241 -13.1727 -13.1727 3.2742 3.2742 5.1191 5.1191 5.2901 5.2901 5.4030 5.4030 6.4654 6.4654 6.6570 6.6570 k = 0.2177 0.3770-0.0000 ( 3252 PWs) bands (ev): -31.5951 -31.5951 -31.5894 -31.5894 -14.3868 -14.3868 -14.3578 -14.3578 -13.2579 -13.2579 -13.2392 -13.2392 -13.2228 -13.2228 -13.1702 -13.1702 3.1759 3.1759 5.1024 5.1024 5.2754 5.2754 5.4485 5.4485 6.4438 6.4438 6.6924 6.6924 k = 0.2109 0.3653-0.0000 ( 3248 PWs) bands (ev): -31.5955 -31.5955 -31.5895 -31.5895 -14.3863 -14.3863 -14.3554 -14.3554 -13.2580 -13.2580 -13.2362 -13.2362 -13.2212 -13.2212 -13.1678 -13.1678 3.0788 3.0788 5.0867 5.0867 5.2512 5.2512 5.4961 5.4961 6.4319 6.4319 6.7300 6.7300 k = 0.2041 0.3535-0.0000 ( 3244 PWs) bands (ev): -31.5960 -31.5960 -31.5896 -31.5896 -14.3858 -14.3858 -14.3530 -14.3530 -13.2582 -13.2582 -13.2332 -13.2332 -13.2194 -13.2194 -13.1655 -13.1655 2.9833 2.9833 5.0721 5.0721 5.2181 5.2181 5.5456 5.5456 6.4299 6.4299 6.7697 6.7697 k = 0.1973 0.3417-0.0000 ( 3244 PWs) bands (ev): -31.5965 -31.5965 -31.5897 -31.5897 -14.3852 -14.3852 -14.3505 -14.3505 -13.2584 -13.2584 -13.2300 -13.2300 -13.2173 -13.2173 -13.1631 -13.1631 2.8893 2.8893 5.0584 5.0584 5.1771 5.1771 5.5971 5.5971 6.4373 6.4373 6.8115 6.8115 k = 0.1905 0.3299-0.0000 ( 3244 PWs) bands (ev): -31.5969 -31.5969 -31.5898 -31.5898 -14.3846 -14.3846 -14.3480 -14.3480 -13.2586 -13.2586 -13.2267 -13.2267 -13.2150 -13.2150 -13.1609 -13.1609 2.7972 2.7972 5.0450 5.0450 5.1300 5.1300 5.6505 5.6505 6.4534 6.4534 6.8554 6.8554 k = 0.1837 0.3181-0.0000 ( 3232 PWs) bands (ev): -31.5974 -31.5974 -31.5900 -31.5900 -14.3839 -14.3839 -14.3454 -14.3454 -13.2588 -13.2588 -13.2234 -13.2234 -13.2125 -13.2125 -13.1587 -13.1587 2.7070 2.7070 5.0291 5.0291 5.0808 5.0808 5.7056 5.7056 6.4771 6.4771 6.9013 6.9013 k = 0.1769 0.3063-0.0000 ( 3226 PWs) bands (ev): -31.5979 -31.5979 -31.5901 -31.5901 -14.3832 -14.3832 -14.3428 -14.3428 -13.2589 -13.2589 -13.2201 -13.2201 -13.2096 -13.2096 -13.1566 -13.1566 2.6190 2.6190 4.9970 4.9970 5.0446 5.0446 5.7626 5.7626 6.5076 6.5076 6.9491 6.9491 k = 0.1701 0.2946-0.0000 ( 3230 PWs) bands (ev): -31.5984 -31.5984 -31.5903 -31.5903 -14.3824 -14.3824 -14.3401 -14.3401 -13.2591 -13.2591 -13.2168 -13.2168 -13.2066 -13.2066 -13.1546 -13.1546 2.5331 2.5331 4.9422 4.9422 5.0290 5.0290 5.8212 5.8212 6.5437 6.5437 6.9990 6.9990 k = 0.1633 0.2828-0.0000 ( 3230 PWs) bands (ev): -31.5988 -31.5988 -31.5905 -31.5905 -14.3816 -14.3816 -14.3375 -14.3375 -13.2593 -13.2593 -13.2136 -13.2136 -13.2032 -13.2032 -13.1526 -13.1526 2.4495 2.4495 4.8797 4.8797 5.0200 5.0200 5.8815 5.8815 6.5847 6.5847 7.0506 7.0506 k = 0.1565 0.2710-0.0000 ( 3222 PWs) bands (ev): -31.5993 -31.5993 -31.5907 -31.5907 -14.3808 -14.3808 -14.3348 -14.3348 -13.2595 -13.2595 -13.2104 -13.2104 -13.1997 -13.1997 -13.1507 -13.1507 2.3684 2.3684 4.8145 4.8145 5.0133 5.0133 5.9432 5.9432 6.6299 6.6299 7.1041 7.1041 k = 0.1497 0.2592-0.0000 ( 3226 PWs) bands (ev): -31.5998 -31.5998 -31.5909 -31.5909 -14.3800 -14.3800 -14.3322 -14.3322 -13.2596 -13.2596 -13.2072 -13.2072 -13.1959 -13.1959 -13.1489 -13.1489 2.2899 2.2899 4.7482 4.7482 5.0081 5.0081 6.0064 6.0064 6.6785 6.6785 7.1592 7.1592 k = 0.1429 0.2474-0.0000 ( 3218 PWs) bands (ev): -31.6003 -31.6003 -31.5910 -31.5910 -14.3791 -14.3791 -14.3296 -14.3296 -13.2598 -13.2598 -13.2041 -13.2041 -13.1921 -13.1921 -13.1472 -13.1472 2.2140 2.2140 4.6818 4.6818 5.0041 5.0041 6.0709 6.0709 6.7301 6.7301 7.2159 7.2159 k = 0.1361 0.2357-0.0000 ( 3216 PWs) bands (ev): -31.6007 -31.6007 -31.5912 -31.5912 -14.3782 -14.3782 -14.3270 -14.3270 -13.2600 -13.2600 -13.2010 -13.2010 -13.1881 -13.1881 -13.1455 -13.1455 2.1409 2.1409 4.6159 4.6159 5.0011 5.0011 6.1366 6.1366 6.7842 6.7842 7.2740 7.2740 k = 0.1293 0.2239-0.0000 ( 3214 PWs) bands (ev): -31.6012 -31.6012 -31.5914 -31.5914 -14.3774 -14.3774 -14.3244 -14.3244 -13.2601 -13.2601 -13.1980 -13.1980 -13.1840 -13.1840 -13.1439 -13.1439 2.0707 2.0707 4.5510 4.5510 4.9990 4.9990 6.2032 6.2032 6.8402 6.8402 7.3333 7.3333 k = 0.1224 0.2121-0.0000 ( 3222 PWs) bands (ev): -31.6017 -31.6017 -31.5916 -31.5916 -14.3765 -14.3765 -14.3219 -14.3219 -13.2603 -13.2603 -13.1950 -13.1950 -13.1800 -13.1800 -13.1424 -13.1424 2.0035 2.0035 4.4876 4.4876 4.9977 4.9977 6.2705 6.2705 6.8978 6.8978 7.3937 7.3937 k = 0.1156 0.2003-0.0000 ( 3222 PWs) bands (ev): -31.6021 -31.6021 -31.5918 -31.5918 -14.3756 -14.3756 -14.3195 -14.3195 -13.2604 -13.2604 -13.1920 -13.1920 -13.1760 -13.1760 -13.1410 -13.1410 1.9393 1.9393 4.4259 4.4259 4.9970 4.9970 6.3384 6.3384 6.9566 6.9566 7.4550 7.4550 k = 0.1088 0.1885-0.0000 ( 3220 PWs) bands (ev): -31.6025 -31.6025 -31.5920 -31.5920 -14.3748 -14.3748 -14.3171 -14.3171 -13.2606 -13.2606 -13.1891 -13.1891 -13.1720 -13.1720 -13.1397 -13.1397 1.8783 1.8783 4.3664 4.3664 4.9970 4.9970 6.4067 6.4067 7.0161 7.0161 7.5167 7.5167 k = 0.1020 0.1767-0.0000 ( 3220 PWs) bands (ev): -31.6029 -31.6029 -31.5922 -31.5922 -14.3740 -14.3740 -14.3149 -14.3149 -13.2607 -13.2607 -13.1862 -13.1862 -13.1681 -13.1681 -13.1384 -13.1384 1.8205 1.8205 4.3094 4.3094 4.9974 4.9974 6.4750 6.4750 7.0759 7.0759 7.5783 7.5783 k = 0.0952 0.1650-0.0000 ( 3218 PWs) bands (ev): -31.6033 -31.6033 -31.5924 -31.5924 -14.3732 -14.3732 -14.3127 -14.3127 -13.2608 -13.2608 -13.1834 -13.1834 -13.1643 -13.1643 -13.1372 -13.1372 1.7660 1.7660 4.2549 4.2549 4.9983 4.9983 6.5430 6.5430 7.1355 7.1355 7.6345 7.6345 k = 0.0884 0.1532-0.0000 ( 3218 PWs) bands (ev): -31.6037 -31.6037 -31.5926 -31.5926 -14.3725 -14.3725 -14.3107 -14.3107 -13.2610 -13.2610 -13.1808 -13.1808 -13.1607 -13.1607 -13.1361 -13.1361 1.7150 1.7150 4.2034 4.2034 4.9995 4.9995 6.6105 6.6105 7.1942 7.1942 7.6233 7.6233 k = 0.0816 0.1414-0.0000 ( 3218 PWs) bands (ev): -31.6040 -31.6040 -31.5928 -31.5928 -14.3717 -14.3717 -14.3087 -14.3087 -13.2611 -13.2611 -13.1782 -13.1782 -13.1572 -13.1572 -13.1351 -13.1351 1.6674 1.6674 4.1550 4.1550 5.0010 5.0010 6.6770 6.6770 7.2514 7.2514 7.5845 7.5845 k = 0.0748 0.1296-0.0000 ( 3220 PWs) bands (ev): -31.6044 -31.6044 -31.5929 -31.5929 -14.3711 -14.3711 -14.3069 -14.3069 -13.2612 -13.2612 -13.1758 -13.1758 -13.1539 -13.1539 -13.1342 -13.1342 1.6233 1.6233 4.1098 4.1098 5.0027 5.0027 6.7423 6.7423 7.3059 7.3059 7.5467 7.5467 k = 0.0680 0.1178-0.0000 ( 3213 PWs) bands (ev): -31.6047 -31.6047 -31.5931 -31.5931 -14.3704 -14.3704 -14.3052 -14.3052 -13.2613 -13.2613 -13.1735 -13.1735 -13.1509 -13.1509 -13.1333 -13.1333 1.5829 1.5829 4.0681 4.0681 5.0045 5.0045 6.8058 6.8058 7.3550 7.3550 7.5146 7.5146 k = 0.0612 0.1060-0.0000 ( 3213 PWs) bands (ev): -31.6050 -31.6050 -31.5932 -31.5932 -14.3699 -14.3699 -14.3036 -14.3036 -13.2614 -13.2614 -13.1713 -13.1713 -13.1480 -13.1480 -13.1325 -13.1325 1.5461 1.5461 4.0299 4.0299 5.0063 5.0063 6.8674 6.8674 7.3914 7.3914 7.4954 7.4954 k = 0.0544 0.0943-0.0000 ( 3215 PWs) bands (ev): -31.6052 -31.6052 -31.5934 -31.5934 -14.3693 -14.3693 -14.3022 -14.3022 -13.2615 -13.2615 -13.1694 -13.1694 -13.1455 -13.1455 -13.1317 -13.1317 1.5130 1.5130 3.9954 3.9954 5.0082 5.0082 6.9264 6.9264 7.3998 7.3998 7.4965 7.4965 k = 0.0476 0.0825-0.0000 ( 3223 PWs) bands (ev): -31.6055 -31.6055 -31.5935 -31.5935 -14.3689 -14.3689 -14.3010 -14.3010 -13.2616 -13.2616 -13.1676 -13.1676 -13.1432 -13.1432 -13.1311 -13.1311 1.4837 1.4837 3.9647 3.9647 5.0099 5.0099 6.9827 6.9827 7.3861 7.3861 7.4769 7.4769 k = 0.0408 0.0707-0.0000 ( 3225 PWs) bands (ev): -31.6057 -31.6057 -31.5936 -31.5936 -14.3685 -14.3685 -14.2999 -14.2999 -13.2617 -13.2617 -13.1661 -13.1661 -13.1412 -13.1412 -13.1305 -13.1305 1.4582 1.4582 3.9379 3.9379 5.0116 5.0116 7.0358 7.0358 7.3672 7.3672 7.4527 7.4527 k = 0.0340 0.0589-0.0000 ( 3225 PWs) bands (ev): -31.6058 -31.6058 -31.5937 -31.5937 -14.3681 -14.3681 -14.2989 -14.2989 -13.2617 -13.2617 -13.1647 -13.1647 -13.1395 -13.1395 -13.1299 -13.1299 1.4366 1.4366 3.9151 3.9151 5.0131 5.0131 7.0855 7.0855 7.3491 7.3491 7.4283 7.4283 k = 0.0272 0.0471-0.0000 ( 3231 PWs) bands (ev): -31.6060 -31.6060 -31.5938 -31.5938 -14.3678 -14.3678 -14.2982 -14.2982 -13.2618 -13.2618 -13.1636 -13.1636 -13.1382 -13.1382 -13.1294 -13.1294 1.4189 1.4189 3.8963 3.8963 5.0143 5.0143 7.1315 7.1315 7.3333 7.3333 7.4039 7.4039 k = 0.0204 0.0353-0.0000 ( 3237 PWs) bands (ev): -31.6061 -31.6061 -31.5938 -31.5938 -14.3676 -14.3676 -14.2976 -14.2976 -13.2618 -13.2618 -13.1627 -13.1627 -13.1371 -13.1371 -13.1290 -13.1290 1.4051 1.4051 3.8817 3.8817 5.0153 5.0153 7.1738 7.1738 7.3203 7.3203 7.3794 7.3794 k = 0.0136 0.0236-0.0000 ( 3235 PWs) bands (ev): -31.6062 -31.6062 -31.5939 -31.5939 -14.3674 -14.3674 -14.2971 -14.2971 -13.2618 -13.2618 -13.1621 -13.1621 -13.1364 -13.1364 -13.1287 -13.1287 1.3952 1.3952 3.8712 3.8712 5.0161 5.0161 7.2121 7.2121 7.3095 7.3095 7.3555 7.3555 k = 0.0068 0.0118-0.0000 ( 3231 PWs) bands (ev): -31.6062 -31.6062 -31.5939 -31.5939 -14.3673 -14.3673 -14.2969 -14.2969 -13.2619 -13.2619 -13.1617 -13.1617 -13.1360 -13.1360 -13.1286 -13.1286 1.3892 1.3892 3.8649 3.8649 5.0165 5.0165 7.2456 7.2456 7.2984 7.2984 7.3353 7.3353 k = 0.0000 0.0000 0.0000 ( 3225 PWs) bands (ev): -31.6062 -31.6062 -31.5939 -31.5939 -14.3673 -14.3673 -14.2968 -14.2968 -13.2619 -13.2619 -13.1616 -13.1616 -13.1358 -13.1358 -13.1285 -13.1285 1.3872 1.3872 3.8628 3.8628 5.0167 5.0167 7.2666 7.2666 7.2863 7.2863 7.3271 7.3271 k = 0.0000 0.0000 0.0000 ( 3225 PWs) bands (ev): -31.6062 -31.6062 -31.5939 -31.5939 -14.3673 -14.3673 -14.2968 -14.2968 -13.2619 -13.2619 -13.1616 -13.1616 -13.1358 -13.1358 -13.1285 -13.1285 1.3872 1.3872 3.8628 3.8628 5.0167 5.0167 7.2666 7.2666 7.2863 7.2863 7.3271 7.3271 k = 0.0000 0.0000 0.0132 ( 3231 PWs) bands (ev): -31.6062 -31.6062 -31.5939 -31.5939 -14.3672 -14.3672 -14.2969 -14.2969 -13.2617 -13.2617 -13.1616 -13.1616 -13.1359 -13.1359 -13.1287 -13.1287 1.3891 1.3891 3.8557 3.8557 5.0225 5.0225 7.2640 7.2640 7.2857 7.2857 7.3264 7.3264 k = 0.0000 0.0000 0.0264 ( 3219 PWs) bands (ev): -31.6062 -31.6062 -31.5939 -31.5939 -14.3669 -14.3669 -14.2971 -14.2971 -13.2613 -13.2613 -13.1615 -13.1615 -13.1360 -13.1360 -13.1292 -13.1292 1.3947 1.3947 3.8348 3.8348 5.0394 5.0394 7.2563 7.2563 7.2836 7.2836 7.3241 7.3241 k = 0.0000 0.0000 0.0396 ( 3213 PWs) bands (ev): -31.6061 -31.6061 -31.5940 -31.5940 -14.3665 -14.3665 -14.2975 -14.2975 -13.2606 -13.2606 -13.1613 -13.1613 -13.1361 -13.1361 -13.1300 -13.1300 1.4040 1.4040 3.8013 3.8013 5.0664 5.0664 7.2435 7.2435 7.2804 7.2804 7.3205 7.3205 k = 0.0000 0.0000 0.0528 ( 3225 PWs) bands (ev): -31.6060 -31.6060 -31.5941 -31.5941 -14.3659 -14.3659 -14.2980 -14.2980 -13.2595 -13.2595 -13.1611 -13.1611 -13.1363 -13.1363 -13.1311 -13.1311 1.4170 1.4170 3.7569 3.7569 5.1019 5.1019 7.2257 7.2257 7.2761 7.2761 7.3157 7.3157 k = 0.0000 0.0000 0.0660 ( 3225 PWs) bands (ev): -31.6059 -31.6059 -31.5942 -31.5942 -14.3652 -14.3652 -14.2987 -14.2987 -13.2582 -13.2582 -13.1609 -13.1609 -13.1366 -13.1366 -13.1326 -13.1326 1.4336 1.4336 3.7034 3.7034 5.1443 5.1443 7.2032 7.2032 7.2711 7.2711 7.3101 7.3101 k = 0.0000 0.0000 0.0792 ( 3225 PWs) bands (ev): -31.6057 -31.6057 -31.5944 -31.5944 -14.3642 -14.3642 -14.2996 -14.2996 -13.2567 -13.2567 -13.1605 -13.1605 -13.1369 -13.1369 -13.1344 -13.1344 1.4539 1.4539 3.6424 3.6424 5.1921 5.1921 7.1760 7.1760 7.2655 7.2655 7.3039 7.3039 k = 0.0000 0.0000 0.0924 ( 3237 PWs) bands (ev): -31.6055 -31.6055 -31.5946 -31.5946 -14.3632 -14.3632 -14.3006 -14.3006 -13.2548 -13.2548 -13.1602 -13.1602 -13.1373 -13.1373 -13.1364 -13.1364 1.4778 1.4778 3.5755 3.5755 5.2440 5.2440 7.1443 7.1443 7.2597 7.2597 7.2974 7.2974 k = 0.0000 0.0000 0.1056 ( 3237 PWs) bands (ev): -31.6053 -31.6053 -31.5948 -31.5948 -14.3619 -14.3619 -14.3017 -14.3017 -13.2527 -13.2527 -13.1597 -13.1597 -13.1388 -13.1388 -13.1377 -13.1377 1.5053 1.5053 3.5038 3.5038 5.2991 5.2991 7.1085 7.1085 7.2540 7.2540 7.2910 7.2910 k = 0.0000 0.0000 0.1188 ( 3225 PWs) bands (ev): -31.6051 -31.6051 -31.5950 -31.5950 -14.3606 -14.3606 -14.3030 -14.3030 -13.2504 -13.2504 -13.1592 -13.1592 -13.1414 -13.1414 -13.1382 -13.1382 1.5364 1.5364 3.4284 3.4284 5.3566 5.3566 7.0686 7.0686 7.2485 7.2485 7.2849 7.2849 k = 0.0000 0.0000 0.1320 ( 3225 PWs) bands (ev): -31.6048 -31.6048 -31.5953 -31.5953 -14.3591 -14.3591 -14.3044 -14.3044 -13.2477 -13.2477 -13.1587 -13.1587 -13.1443 -13.1443 -13.1387 -13.1387 1.5709 1.5709 3.3503 3.3503 5.4159 5.4159 7.0251 7.0251 7.2436 7.2436 7.2794 7.2794 k = 0.0000 0.0000 0.1452 ( 3213 PWs) bands (ev): -31.6046 -31.6046 -31.5955 -31.5955 -14.3574 -14.3574 -14.3059 -14.3059 -13.2449 -13.2449 -13.1581 -13.1581 -13.1474 -13.1474 -13.1393 -13.1393 1.6089 1.6089 3.2700 3.2700 5.4767 5.4767 6.9781 6.9781 7.2395 7.2395 7.2747 7.2747 k = 0.0000 0.0000 0.1584 ( 3213 PWs) bands (ev): -31.6043 -31.6043 -31.5958 -31.5958 -14.3557 -14.3557 -14.3076 -14.3076 -13.2418 -13.2418 -13.1575 -13.1575 -13.1508 -13.1508 -13.1399 -13.1399 1.6502 1.6502 3.1883 3.1883 5.5385 5.5385 6.9281 6.9281 7.2363 7.2363 7.2710 7.2710 k = 0.0000 0.0000 0.1716 ( 3207 PWs) bands (ev): -31.6039 -31.6039 -31.5962 -31.5962 -14.3538 -14.3538 -14.3093 -14.3093 -13.2385 -13.2385 -13.1569 -13.1569 -13.1544 -13.1544 -13.1406 -13.1406 1.6948 1.6948 3.1056 3.1056 5.6012 5.6012 6.8752 6.8752 7.2342 7.2342 7.2685 7.2685 k = 0.0000 0.0000 0.1848 ( 3207 PWs) bands (ev): -31.6036 -31.6036 -31.5965 -31.5965 -14.3518 -14.3518 -14.3112 -14.3112 -13.2350 -13.2350 -13.1582 -13.1582 -13.1562 -13.1562 -13.1413 -13.1413 1.7427 1.7427 3.0223 3.0223 5.6647 5.6647 6.8198 6.8198 7.2334 7.2334 7.2672 7.2672 k = 0.0000 0.0000 0.1980 ( 3213 PWs) bands (ev): -31.6033 -31.6033 -31.5969 -31.5969 -14.3498 -14.3498 -14.3131 -14.3131 -13.2314 -13.2314 -13.1621 -13.1621 -13.1554 -13.1554 -13.1420 -13.1420 1.7937 1.7937 2.9390 2.9390 5.7288 5.7288 6.7623 6.7623 7.2338 7.2338 7.2674 7.2674 k = 0.0000 0.0000 0.2112 ( 3213 PWs) bands (ev): -31.6029 -31.6029 -31.5972 -31.5972 -14.3476 -14.3476 -14.3152 -14.3152 -13.2275 -13.2275 -13.1662 -13.1662 -13.1547 -13.1547 -13.1428 -13.1428 1.8477 1.8477 2.8558 2.8558 5.7934 5.7934 6.7028 6.7028 7.2357 7.2357 7.2690 7.2690 k = 0.0000 0.0000 0.2244 ( 3213 PWs) bands (ev): -31.6025 -31.6025 -31.5976 -31.5976 -14.3454 -14.3454 -14.3173 -14.3173 -13.2235 -13.2235 -13.1704 -13.1704 -13.1539 -13.1539 -13.1436 -13.1436 1.9047 1.9047 2.7732 2.7732 5.8585 5.8585 6.6417 6.6417 7.2391 7.2391 7.2722 7.2722 k = 0.0000 0.0000 0.2376 ( 3213 PWs) bands (ev): -31.6021 -31.6021 -31.5980 -31.5980 -14.3431 -14.3431 -14.3195 -14.3195 -13.2194 -13.2194 -13.1747 -13.1747 -13.1530 -13.1530 -13.1444 -13.1444 1.9646 1.9646 2.6914 2.6914 5.9239 5.9239 6.5792 6.5792 7.2441 7.2441 7.2770 7.2770 k = 0.0000 0.0000 0.2508 ( 3230 PWs) bands (ev): -31.6017 -31.6017 -31.5984 -31.5984 -14.3408 -14.3408 -14.3218 -14.3218 -13.2151 -13.2151 -13.1792 -13.1792 -13.1522 -13.1522 -13.1453 -13.1453 2.0272 2.0272 2.6106 2.6106 5.9897 5.9897 6.5156 6.5156 7.2505 7.2505 7.2834 7.2834 k = 0.0000 0.0000 0.2640 ( 3218 PWs) bands (ev): -31.6013 -31.6013 -31.5988 -31.5988 -14.3385 -14.3385 -14.3241 -14.3241 -13.2108 -13.2108 -13.1837 -13.1837 -13.1514 -13.1514 -13.1461 -13.1461 2.0924 2.0924 2.5311 2.5311 6.0557 6.0557 6.4511 6.4511 7.2586 7.2586 7.2914 7.2914 k = 0.0000 0.0000 0.2772 ( 3212 PWs) bands (ev): -31.6009 -31.6009 -31.5992 -31.5992 -14.3361 -14.3361 -14.3265 -14.3265 -13.2063 -13.2063 -13.1882 -13.1882 -13.1505 -13.1505 -13.1470 -13.1470 2.1601 2.1601 2.4532 2.4532 6.1218 6.1218 6.3859 6.3859 7.2682 7.2682 7.3010 7.3010 k = 0.0000 0.0000 0.2903 ( 3236 PWs) bands (ev): -31.6005 -31.6005 -31.5996 -31.5996 -14.3337 -14.3337 -14.3288 -14.3288 -13.2018 -13.2018 -13.1928 -13.1928 -13.1496 -13.1496 -13.1479 -13.1479 2.2302 2.2302 2.3769 2.3769 6.1881 6.1881 6.3202 6.3202 7.2793 7.2793 7.3060 7.3060 k = 0.0000 0.0000 0.3035 ( 3230 PWs) bands (ev): -31.6001 -31.6001 -31.6001 -31.6001 -14.3312 -14.3312 -14.3312 -14.3312 -13.1973 -13.1973 -13.1973 -13.1973 -13.1487 -13.1487 -13.1487 -13.1487 2.3026 2.3026 2.3026 2.3026 6.2542 6.2542 6.2542 6.2542 7.2919 7.2919 7.2919 7.2919 k = 0.0000 0.0000 0.3035 ( 3230 PWs) bands (ev): -31.6001 -31.6001 -31.6001 -31.6001 -14.3312 -14.3312 -14.3312 -14.3312 -13.1973 -13.1973 -13.1973 -13.1973 -13.1487 -13.1487 -13.1487 -13.1487 2.3026 2.3026 2.3026 2.3026 6.2542 6.2542 6.2542 6.2542 7.2919 7.2919 7.2919 7.2919 k = 0.0116 0.0067 0.3035 ( 3224 PWs) bands (ev): -31.6000 -31.6000 -31.6000 -31.6000 -14.3313 -14.3313 -14.3313 -14.3313 -13.1974 -13.1974 -13.1974 -13.1974 -13.1488 -13.1488 -13.1488 -13.1488 2.3043 2.3043 2.3043 2.3043 6.2541 6.2541 6.2541 6.2541 7.2910 7.2910 7.2910 7.2910 k = 0.0233 0.0134 0.3035 ( 3216 PWs) bands (ev): -31.6000 -31.6000 -31.6000 -31.6000 -14.3315 -14.3315 -14.3315 -14.3315 -13.1975 -13.1975 -13.1975 -13.1975 -13.1491 -13.1491 -13.1491 -13.1491 2.3097 2.3097 2.3097 2.3097 6.2538 6.2538 6.2538 6.2538 7.2865 7.2865 7.2865 7.2865 k = 0.0349 0.0201 0.3035 ( 3206 PWs) bands (ev): -31.6000 -31.6000 -31.6000 -31.6000 -14.3318 -14.3318 -14.3318 -14.3318 -13.1978 -13.1978 -13.1978 -13.1978 -13.1497 -13.1497 -13.1497 -13.1497 2.3186 2.3186 2.3186 2.3186 6.2531 6.2531 6.2531 6.2531 7.2757 7.2757 7.2757 7.2757 k = 0.0465 0.0269 0.3035 ( 3200 PWs) bands (ev): -31.5999 -31.5999 -31.5999 -31.5999 -14.3322 -14.3322 -14.3322 -14.3322 -13.1982 -13.1982 -13.1982 -13.1982 -13.1503 -13.1503 -13.1503 -13.1503 2.3310 2.3310 2.3310 2.3310 6.2522 6.2522 6.2522 6.2522 7.2578 7.2578 7.2578 7.2578 k = 0.0581 0.0336 0.3035 ( 3196 PWs) bands (ev): -31.5998 -31.5998 -31.5998 -31.5998 -14.3328 -14.3328 -14.3328 -14.3328 -13.1986 -13.1986 -13.1986 -13.1986 -13.1512 -13.1512 -13.1512 -13.1512 2.3469 2.3469 2.3469 2.3469 6.2509 6.2509 6.2509 6.2509 7.2336 7.2336 7.2336 7.2336 k = 0.0698 0.0403 0.3035 ( 3196 PWs) bands (ev): -31.5996 -31.5996 -31.5996 -31.5996 -14.3334 -14.3334 -14.3334 -14.3334 -13.1992 -13.1992 -13.1992 -13.1992 -13.1523 -13.1523 -13.1523 -13.1523 2.3663 2.3663 2.3663 2.3663 6.2492 6.2492 6.2492 6.2492 7.2042 7.2042 7.2042 7.2042 k = 0.0814 0.0470 0.3035 ( 3202 PWs) bands (ev): -31.5995 -31.5995 -31.5995 -31.5995 -14.3342 -14.3342 -14.3342 -14.3342 -13.2000 -13.2000 -13.2000 -13.2000 -13.1535 -13.1535 -13.1535 -13.1535 2.3890 2.3890 2.3890 2.3890 6.2470 6.2470 6.2470 6.2470 7.1703 7.1703 7.1703 7.1703 k = 0.0930 0.0537 0.3035 ( 3186 PWs) bands (ev): -31.5993 -31.5993 -31.5993 -31.5993 -14.3351 -14.3351 -14.3351 -14.3351 -13.2009 -13.2009 -13.2009 -13.2009 -13.1548 -13.1548 -13.1548 -13.1548 2.4152 2.4152 2.4152 2.4152 6.2442 6.2442 6.2442 6.2442 7.1326 7.1326 7.1326 7.1326 k = 0.1047 0.0604 0.3035 ( 3190 PWs) bands (ev): -31.5991 -31.5991 -31.5991 -31.5991 -14.3360 -14.3360 -14.3360 -14.3360 -13.2019 -13.2019 -13.2019 -13.2019 -13.1562 -13.1562 -13.1562 -13.1562 2.4447 2.4447 2.4447 2.4447 6.2407 6.2407 6.2407 6.2407 7.0918 7.0918 7.0918 7.0918 k = 0.1163 0.0671 0.3035 ( 3198 PWs) bands (ev): -31.5989 -31.5989 -31.5989 -31.5989 -14.3371 -14.3371 -14.3371 -14.3371 -13.2031 -13.2031 -13.2031 -13.2031 -13.1577 -13.1577 -13.1577 -13.1577 2.4774 2.4774 2.4774 2.4774 6.2362 6.2362 6.2362 6.2362 7.0484 7.0484 7.0484 7.0484 k = 0.1279 0.0738 0.3035 ( 3202 PWs) bands (ev): -31.5987 -31.5987 -31.5987 -31.5987 -14.3383 -14.3383 -14.3383 -14.3383 -13.2044 -13.2044 -13.2044 -13.2044 -13.1593 -13.1593 -13.1593 -13.1593 2.5132 2.5132 2.5132 2.5132 6.2307 6.2307 6.2307 6.2307 7.0033 7.0033 7.0033 7.0033 k = 0.1395 0.0806 0.3035 ( 3198 PWs) bands (ev): -31.5985 -31.5985 -31.5985 -31.5985 -14.3396 -14.3396 -14.3396 -14.3396 -13.2059 -13.2059 -13.2059 -13.2059 -13.1608 -13.1608 -13.1608 -13.1608 2.5521 2.5521 2.5521 2.5521 6.2238 6.2238 6.2238 6.2238 6.9571 6.9571 6.9571 6.9571 k = 0.1512 0.0873 0.3035 ( 3206 PWs) bands (ev): -31.5982 -31.5982 -31.5982 -31.5982 -14.3409 -14.3409 -14.3409 -14.3409 -13.2076 -13.2076 -13.2076 -13.2076 -13.1624 -13.1624 -13.1624 -13.1624 2.5941 2.5941 2.5941 2.5941 6.2153 6.2153 6.2153 6.2153 6.9104 6.9104 6.9104 6.9104 k = 0.1628 0.0940 0.3035 ( 3208 PWs) bands (ev): -31.5979 -31.5979 -31.5979 -31.5979 -14.3424 -14.3424 -14.3424 -14.3424 -13.2095 -13.2095 -13.2095 -13.2095 -13.1640 -13.1640 -13.1640 -13.1640 2.6388 2.6388 2.6388 2.6388 6.2048 6.2048 6.2048 6.2048 6.8640 6.8640 6.8640 6.8640 k = 0.1744 0.1007 0.3035 ( 3206 PWs) bands (ev): -31.5976 -31.5976 -31.5976 -31.5976 -14.3439 -14.3439 -14.3439 -14.3439 -13.2115 -13.2115 -13.2115 -13.2115 -13.1655 -13.1655 -13.1655 -13.1655 2.6864 2.6864 2.6864 2.6864 6.1920 6.1920 6.1920 6.1920 6.8187 6.8187 6.8187 6.8187 k = 0.1860 0.1074 0.3035 ( 3210 PWs) bands (ev): -31.5973 -31.5973 -31.5973 -31.5973 -14.3454 -14.3454 -14.3454 -14.3454 -13.2138 -13.2138 -13.2138 -13.2138 -13.1670 -13.1670 -13.1670 -13.1670 2.7366 2.7366 2.7366 2.7366 6.1764 6.1764 6.1764 6.1764 6.7750 6.7750 6.7750 6.7750 k = 0.1977 0.1141 0.3035 ( 3200 PWs) bands (ev): -31.5970 -31.5970 -31.5970 -31.5970 -14.3470 -14.3470 -14.3470 -14.3470 -13.2162 -13.2162 -13.2162 -13.2162 -13.1684 -13.1684 -13.1684 -13.1684 2.7893 2.7893 2.7893 2.7893 6.1577 6.1577 6.1577 6.1577 6.7336 6.7336 6.7336 6.7336 k = 0.2093 0.1208 0.3035 ( 3208 PWs) bands (ev): -31.5967 -31.5967 -31.5967 -31.5967 -14.3487 -14.3487 -14.3487 -14.3487 -13.2188 -13.2188 -13.2188 -13.2188 -13.1697 -13.1697 -13.1697 -13.1697 2.8443 2.8443 2.8443 2.8443 6.1356 6.1356 6.1356 6.1356 6.6951 6.6951 6.6951 6.6951 k = 0.2209 0.1276 0.3035 ( 3208 PWs) bands (ev): -31.5964 -31.5964 -31.5964 -31.5964 -14.3504 -14.3504 -14.3504 -14.3504 -13.2215 -13.2215 -13.2215 -13.2215 -13.1709 -13.1709 -13.1709 -13.1709 2.9016 2.9016 2.9016 2.9016 6.1098 6.1098 6.1098 6.1098 6.6598 6.6598 6.6598 6.6598 k = 0.2326 0.1343 0.3035 ( 3208 PWs) bands (ev): -31.5961 -31.5961 -31.5961 -31.5961 -14.3522 -14.3522 -14.3522 -14.3522 -13.2244 -13.2244 -13.2244 -13.2244 -13.1721 -13.1721 -13.1721 -13.1721 2.9610 2.9610 2.9610 2.9610 6.0803 6.0803 6.0803 6.0803 6.6280 6.6280 6.6280 6.6280 k = 0.2442 0.1410 0.3035 ( 3212 PWs) bands (ev): -31.5958 -31.5958 -31.5958 -31.5958 -14.3539 -14.3539 -14.3539 -14.3539 -13.2273 -13.2273 -13.2273 -13.2273 -13.1731 -13.1731 -13.1731 -13.1731 3.0222 3.0222 3.0222 3.0222 6.0473 6.0473 6.0473 6.0473 6.5995 6.5995 6.5995 6.5995 k = 0.2558 0.1477 0.3035 ( 3212 PWs) bands (ev): -31.5954 -31.5954 -31.5954 -31.5954 -14.3557 -14.3557 -14.3557 -14.3557 -13.2304 -13.2304 -13.2304 -13.2304 -13.1741 -13.1741 -13.1741 -13.1741 3.0852 3.0852 3.0852 3.0852 6.0110 6.0110 6.0110 6.0110 6.5743 6.5743 6.5743 6.5743 k = 0.2674 0.1544 0.3035 ( 3216 PWs) bands (ev): -31.5951 -31.5951 -31.5951 -31.5951 -14.3575 -14.3575 -14.3575 -14.3575 -13.2334 -13.2334 -13.2334 -13.2334 -13.1750 -13.1750 -13.1750 -13.1750 3.1496 3.1496 3.1496 3.1496 5.9719 5.9719 5.9719 5.9719 6.5518 6.5518 6.5518 6.5518 k = 0.2791 0.1611 0.3035 ( 3216 PWs) bands (ev): -31.5948 -31.5948 -31.5948 -31.5948 -14.3593 -14.3593 -14.3593 -14.3593 -13.2366 -13.2366 -13.2366 -13.2366 -13.1758 -13.1758 -13.1758 -13.1758 3.2153 3.2153 3.2153 3.2153 5.9304 5.9304 5.9304 5.9304 6.5318 6.5318 6.5318 6.5318 k = 0.2907 0.1678 0.3035 ( 3208 PWs) bands (ev): -31.5945 -31.5945 -31.5945 -31.5945 -14.3610 -14.3610 -14.3610 -14.3610 -13.2397 -13.2397 -13.2397 -13.2397 -13.1765 -13.1765 -13.1765 -13.1765 3.2821 3.2821 3.2821 3.2821 5.8871 5.8871 5.8871 5.8871 6.5137 6.5137 6.5137 6.5137 k = 0.3023 0.1745 0.3035 ( 3216 PWs) bands (ev): -31.5942 -31.5942 -31.5942 -31.5942 -14.3627 -14.3627 -14.3627 -14.3627 -13.2428 -13.2428 -13.2428 -13.2428 -13.1772 -13.1772 -13.1772 -13.1772 3.3498 3.3498 3.3498 3.3498 5.8425 5.8425 5.8425 5.8425 6.4971 6.4971 6.4971 6.4971 k = 0.3140 0.1813 0.3035 ( 3220 PWs) bands (ev): -31.5939 -31.5939 -31.5939 -31.5939 -14.3644 -14.3644 -14.3644 -14.3644 -13.2458 -13.2458 -13.2458 -13.2458 -13.1778 -13.1778 -13.1778 -13.1778 3.4180 3.4180 3.4180 3.4180 5.7969 5.7969 5.7969 5.7969 6.4816 6.4816 6.4816 6.4816 k = 0.3256 0.1880 0.3035 ( 3220 PWs) bands (ev): -31.5936 -31.5936 -31.5936 -31.5936 -14.3661 -14.3661 -14.3661 -14.3661 -13.2488 -13.2488 -13.2488 -13.2488 -13.1784 -13.1784 -13.1784 -13.1784 3.4865 3.4865 3.4865 3.4865 5.7509 5.7509 5.7509 5.7509 6.4669 6.4669 6.4669 6.4669 k = 0.3372 0.1947 0.3035 ( 3228 PWs) bands (ev): -31.5933 -31.5933 -31.5933 -31.5933 -14.3677 -14.3677 -14.3677 -14.3677 -13.2517 -13.2517 -13.2517 -13.2517 -13.1789 -13.1789 -13.1789 -13.1789 3.5550 3.5550 3.5550 3.5550 5.7046 5.7046 5.7046 5.7046 6.4528 6.4528 6.4528 6.4528 k = 0.3488 0.2014 0.3035 ( 3232 PWs) bands (ev): -31.5930 -31.5930 -31.5930 -31.5930 -14.3692 -14.3692 -14.3692 -14.3692 -13.2544 -13.2544 -13.2544 -13.2544 -13.1794 -13.1794 -13.1794 -13.1794 3.6231 3.6231 3.6231 3.6231 5.6584 5.6584 5.6584 5.6584 6.4391 6.4391 6.4391 6.4391 k = 0.3605 0.2081 0.3035 ( 3238 PWs) bands (ev): -31.5928 -31.5928 -31.5928 -31.5928 -14.3707 -14.3707 -14.3707 -14.3707 -13.2571 -13.2571 -13.2571 -13.2571 -13.1798 -13.1798 -13.1798 -13.1798 3.6906 3.6906 3.6906 3.6906 5.6125 5.6125 5.6125 5.6125 6.4258 6.4258 6.4258 6.4258 k = 0.3721 0.2148 0.3035 ( 3242 PWs) bands (ev): -31.5925 -31.5925 -31.5925 -31.5925 -14.3720 -14.3720 -14.3720 -14.3720 -13.2596 -13.2596 -13.2596 -13.2596 -13.1802 -13.1802 -13.1802 -13.1802 3.7569 3.7569 3.7569 3.7569 5.5672 5.5672 5.5672 5.5672 6.4128 6.4128 6.4128 6.4128 k = 0.3837 0.2215 0.3035 ( 3236 PWs) bands (ev): -31.5923 -31.5923 -31.5923 -31.5923 -14.3733 -14.3733 -14.3733 -14.3733 -13.2619 -13.2619 -13.2619 -13.2619 -13.1805 -13.1805 -13.1805 -13.1805 3.8217 3.8217 3.8217 3.8217 5.5228 5.5228 5.5228 5.5228 6.4003 6.4003 6.4003 6.4003 k = 0.3953 0.2283 0.3035 ( 3242 PWs) bands (ev): -31.5921 -31.5921 -31.5921 -31.5921 -14.3745 -14.3745 -14.3745 -14.3745 -13.2640 -13.2640 -13.2640 -13.2640 -13.1808 -13.1808 -13.1808 -13.1808 3.8844 3.8844 3.8844 3.8844 5.4796 5.4796 5.4796 5.4796 6.3882 6.3882 6.3882 6.3882 k = 0.4070 0.2350 0.3035 ( 3238 PWs) bands (ev): -31.5919 -31.5919 -31.5919 -31.5919 -14.3756 -14.3756 -14.3756 -14.3756 -13.2660 -13.2660 -13.2660 -13.2660 -13.1811 -13.1811 -13.1811 -13.1811 3.9443 3.9443 3.9443 3.9443 5.4379 5.4379 5.4379 5.4379 6.3767 6.3767 6.3767 6.3767 k = 0.4186 0.2417 0.3035 ( 3238 PWs) bands (ev): -31.5917 -31.5917 -31.5917 -31.5917 -14.3766 -14.3766 -14.3766 -14.3766 -13.2678 -13.2678 -13.2678 -13.2678 -13.1813 -13.1813 -13.1813 -13.1813 4.0009 4.0009 4.0009 4.0009 5.3982 5.3982 5.3982 5.3982 6.3661 6.3661 6.3661 6.3661 k = 0.4302 0.2484 0.3035 ( 3242 PWs) bands (ev): -31.5916 -31.5916 -31.5916 -31.5916 -14.3774 -14.3774 -14.3774 -14.3774 -13.2693 -13.2693 -13.2693 -13.2693 -13.1815 -13.1815 -13.1815 -13.1815 4.0533 4.0533 4.0533 4.0533 5.3611 5.3611 5.3611 5.3611 6.3563 6.3563 6.3563 6.3563 k = 0.4419 0.2551 0.3035 ( 3240 PWs) bands (ev): -31.5914 -31.5914 -31.5914 -31.5914 -14.3782 -14.3782 -14.3782 -14.3782 -13.2706 -13.2706 -13.2706 -13.2706 -13.1817 -13.1817 -13.1817 -13.1817 4.1004 4.1004 4.1004 4.1004 5.3272 5.3272 5.3272 5.3272 6.3477 6.3477 6.3477 6.3477 k = 0.4535 0.2618 0.3035 ( 3236 PWs) bands (ev): -31.5913 -31.5913 -31.5913 -31.5913 -14.3788 -14.3788 -14.3788 -14.3788 -13.2717 -13.2717 -13.2717 -13.2717 -13.1818 -13.1818 -13.1818 -13.1818 4.1414 4.1414 4.1414 4.1414 5.2975 5.2975 5.2975 5.2975 6.3404 6.3404 6.3404 6.3404 k = 0.4651 0.2685 0.3035 ( 3240 PWs) bands (ev): -31.5913 -31.5913 -31.5913 -31.5913 -14.3792 -14.3792 -14.3792 -14.3792 -13.2726 -13.2726 -13.2726 -13.2726 -13.1819 -13.1819 -13.1819 -13.1819 4.1750 4.1750 4.1750 4.1750 5.2728 5.2728 5.2728 5.2728 6.3345 6.3345 6.3345 6.3345 k = 0.4767 0.2752 0.3035 ( 3240 PWs) bands (ev): -31.5912 -31.5912 -31.5912 -31.5912 -14.3796 -14.3796 -14.3796 -14.3796 -13.2732 -13.2732 -13.2732 -13.2732 -13.1820 -13.1820 -13.1820 -13.1820 4.2001 4.2001 4.2001 4.2001 5.2543 5.2543 5.2543 5.2543 6.3302 6.3302 6.3302 6.3302 k = 0.4884 0.2820 0.3035 ( 3240 PWs) bands (ev): -31.5912 -31.5912 -31.5912 -31.5912 -14.3798 -14.3798 -14.3798 -14.3798 -13.2735 -13.2735 -13.2735 -13.2735 -13.1820 -13.1820 -13.1820 -13.1820 4.2156 4.2156 4.2156 4.2156 5.2427 5.2427 5.2427 5.2427 6.3276 6.3276 6.3276 6.3276 k = 0.5000 0.2887 0.3035 ( 3236 PWs) bands (ev): -31.5912 -31.5912 -31.5912 -31.5912 -14.3798 -14.3798 -14.3798 -14.3798 -13.2737 -13.2737 -13.2737 -13.2737 -13.1820 -13.1820 -13.1820 -13.1820 4.2209 4.2209 4.2209 4.2209 5.2388 5.2388 5.2388 5.2388 6.3267 6.3267 6.3267 6.3267 k = 0.5000 0.2887 0.3035 ( 3236 PWs) bands (ev): -31.5912 -31.5912 -31.5912 -31.5912 -14.3798 -14.3798 -14.3798 -14.3798 -13.2737 -13.2737 -13.2737 -13.2737 -13.1820 -13.1820 -13.1820 -13.1820 4.2209 4.2209 4.2209 4.2209 5.2388 5.2388 5.2388 5.2388 6.3267 6.3267 6.3267 6.3267 k = 0.4933 0.3002 0.3035 ( 3236 PWs) bands (ev): -31.5911 -31.5911 -31.5911 -31.5911 -14.3799 -14.3799 -14.3798 -14.3798 -13.2744 -13.2744 -13.2729 -13.2729 -13.1828 -13.1828 -13.1814 -13.1814 4.2225 4.2225 4.2231 4.2231 5.2381 5.2381 5.2399 5.2399 6.3238 6.3238 6.3264 6.3264 k = 0.4867 0.3118 0.3035 ( 3240 PWs) bands (ev): -31.5911 -31.5911 -31.5911 -31.5911 -14.3800 -14.3800 -14.3798 -14.3798 -13.2751 -13.2751 -13.2721 -13.2721 -13.1836 -13.1836 -13.1810 -13.1810 4.2279 4.2279 4.2292 4.2292 5.2380 5.2380 5.2416 5.2416 6.3178 6.3178 6.3228 6.3228 k = 0.4800 0.3233 0.3035 ( 3236 PWs) bands (ev): -31.5911 -31.5911 -31.5911 -31.5911 -14.3802 -14.3802 -14.3798 -14.3798 -13.2758 -13.2758 -13.2713 -13.2713 -13.1847 -13.1847 -13.1807 -13.1807 4.2371 4.2371 4.2391 4.2391 5.2383 5.2383 5.2438 5.2438 6.3086 6.3086 6.3159 6.3159 k = 0.4733 0.3349 0.3035 ( 3238 PWs) bands (ev): -31.5911 -31.5911 -31.5911 -31.5911 -14.3803 -14.3803 -14.3798 -14.3798 -13.2764 -13.2764 -13.2705 -13.2705 -13.1858 -13.1858 -13.1805 -13.1805 4.2501 4.2501 4.2527 4.2527 5.2392 5.2392 5.2465 5.2465 6.2961 6.2961 6.3056 6.3056 k = 0.4667 0.3464 0.3035 ( 3224 PWs) bands (ev): -31.5911 -31.5911 -31.5911 -31.5911 -14.3805 -14.3805 -14.3799 -14.3799 -13.2770 -13.2770 -13.2696 -13.2696 -13.1871 -13.1871 -13.1804 -13.1804 4.2668 4.2668 4.2701 4.2701 5.2405 5.2405 5.2495 5.2495 6.2804 6.2804 6.2919 6.2919 k = 0.4600 0.3580 0.3035 ( 3232 PWs) bands (ev): -31.5910 -31.5910 -31.5910 -31.5910 -14.3807 -14.3807 -14.3800 -14.3800 -13.2776 -13.2776 -13.2688 -13.2688 -13.1885 -13.1885 -13.1805 -13.1805 4.2871 4.2871 4.2912 4.2912 5.2423 5.2423 5.2530 5.2530 6.2614 6.2614 6.2745 6.2745 k = 0.4533 0.3695 0.3035 ( 3224 PWs) bands (ev): -31.5910 -31.5910 -31.5910 -31.5910 -14.3810 -14.3810 -14.3801 -14.3801 -13.2782 -13.2782 -13.2679 -13.2679 -13.1901 -13.1901 -13.1806 -13.1806 4.3111 4.3111 4.3159 4.3159 5.2445 5.2445 5.2568 5.2568 6.2391 6.2391 6.2535 6.2535 k = 0.4467 0.3811 0.3035 ( 3228 PWs) bands (ev): -31.5909 -31.5909 -31.5909 -31.5909 -14.3812 -14.3812 -14.3802 -14.3802 -13.2788 -13.2788 -13.2669 -13.2669 -13.1917 -13.1917 -13.1809 -13.1809 4.3385 4.3385 4.3441 4.3441 5.2470 5.2470 5.2609 5.2609 6.2132 6.2132 6.2287 6.2287 k = 0.4400 0.3926 0.3035 ( 3224 PWs) bands (ev): -31.5909 -31.5909 -31.5909 -31.5909 -14.3815 -14.3815 -14.3804 -14.3804 -13.2794 -13.2794 -13.2660 -13.2660 -13.1934 -13.1934 -13.1812 -13.1812 4.3694 4.3694 4.3758 4.3758 5.2499 5.2499 5.2653 5.2653 6.1839 6.1839 6.2000 6.2000 k = 0.4333 0.4041 0.3035 ( 3222 PWs) bands (ev): -31.5908 -31.5908 -31.5908 -31.5908 -14.3818 -14.3818 -14.3806 -14.3806 -13.2799 -13.2799 -13.2650 -13.2650 -13.1952 -13.1952 -13.1816 -13.1816 4.4035 4.4035 4.4107 4.4107 5.2531 5.2531 5.2699 5.2699 6.1511 6.1511 6.1673 6.1673 k = 0.4267 0.4157 0.3035 ( 3226 PWs) bands (ev): -31.5907 -31.5907 -31.5907 -31.5907 -14.3821 -14.3821 -14.3808 -14.3808 -13.2805 -13.2805 -13.2641 -13.2641 -13.1970 -13.1970 -13.1820 -13.1820 4.4408 4.4408 4.4489 4.4489 5.2565 5.2565 5.2746 5.2746 6.1147 6.1147 6.1307 6.1307 k = 0.4200 0.4272 0.3035 ( 3230 PWs) bands (ev): -31.5907 -31.5907 -31.5907 -31.5907 -14.3824 -14.3824 -14.3810 -14.3810 -13.2810 -13.2810 -13.2632 -13.2632 -13.1989 -13.1989 -13.1825 -13.1825 4.4811 4.4811 4.4902 4.4902 5.2602 5.2602 5.2794 5.2794 6.0747 6.0747 6.0902 6.0902 k = 0.4133 0.4388 0.3035 ( 3230 PWs) bands (ev): -31.5906 -31.5906 -31.5906 -31.5906 -14.3827 -14.3827 -14.3812 -14.3812 -13.2815 -13.2815 -13.2622 -13.2622 -13.2007 -13.2007 -13.1830 -13.1830 4.5243 4.5243 4.5344 4.5344 5.2640 5.2640 5.2842 5.2842 6.0314 6.0314 6.0457 6.0457 k = 0.4067 0.4503 0.3035 ( 3230 PWs) bands (ev): -31.5905 -31.5905 -31.5905 -31.5905 -14.3831 -14.3831 -14.3815 -14.3815 -13.2820 -13.2820 -13.2613 -13.2613 -13.2026 -13.2026 -13.1836 -13.1836 4.5701 4.5701 4.5814 4.5814 5.2681 5.2681 5.2891 5.2891 5.9846 5.9846 5.9975 5.9975 k = 0.4000 0.4619 0.3035 ( 3238 PWs) bands (ev): -31.5905 -31.5905 -31.5905 -31.5905 -14.3834 -14.3834 -14.3817 -14.3817 -13.2825 -13.2825 -13.2604 -13.2604 -13.2044 -13.2044 -13.1841 -13.1841 4.6185 4.6185 4.6310 4.6310 5.2723 5.2723 5.2939 5.2939 5.9348 5.9348 5.9458 5.9458 k = 0.3933 0.4734 0.3035 ( 3230 PWs) bands (ev): -31.5904 -31.5904 -31.5904 -31.5904 -14.3837 -14.3837 -14.3820 -14.3820 -13.2830 -13.2830 -13.2596 -13.2596 -13.2061 -13.2061 -13.1846 -13.1846 4.6691 4.6691 4.6830 4.6830 5.2767 5.2767 5.2987 5.2987 5.8820 5.8820 5.8908 5.8908 k = 0.3867 0.4850 0.3035 ( 3230 PWs) bands (ev): -31.5903 -31.5903 -31.5903 -31.5903 -14.3840 -14.3840 -14.3822 -14.3822 -13.2834 -13.2834 -13.2588 -13.2588 -13.2078 -13.2078 -13.1851 -13.1851 4.7219 4.7219 4.7373 4.7373 5.2813 5.2813 5.3032 5.3032 5.8267 5.8267 5.8328 5.8328 k = 0.3800 0.4965 0.3035 ( 3226 PWs) bands (ev): -31.5903 -31.5903 -31.5903 -31.5903 -14.3843 -14.3843 -14.3824 -14.3824 -13.2839 -13.2839 -13.2581 -13.2581 -13.2093 -13.2093 -13.1855 -13.1855 4.7764 4.7764 4.7934 4.7934 5.2860 5.2860 5.3075 5.3075 5.7693 5.7693 5.7722 5.7722 k = 0.3733 0.5081 0.3035 ( 3228 PWs) bands (ev): -31.5902 -31.5902 -31.5902 -31.5902 -14.3846 -14.3846 -14.3826 -14.3826 -13.2843 -13.2843 -13.2575 -13.2575 -13.2106 -13.2106 -13.1859 -13.1859 4.8323 4.8323 4.8513 4.8513 5.2908 5.2908 5.3113 5.3113 5.7094 5.7094 5.7105 5.7105 k = 0.3667 0.5196 0.3035 ( 3220 PWs) bands (ev): -31.5902 -31.5902 -31.5902 -31.5902 -14.3848 -14.3848 -14.3828 -14.3828 -13.2846 -13.2846 -13.2570 -13.2570 -13.2118 -13.2118 -13.1863 -13.1863 4.8892 4.8892 4.9105 4.9105 5.2955 5.2955 5.3142 5.3142 5.6451 5.6451 5.6513 5.6513 k = 0.3600 0.5312 0.3035 ( 3216 PWs) bands (ev): -31.5901 -31.5901 -31.5901 -31.5901 -14.3850 -14.3850 -14.3830 -14.3830 -13.2850 -13.2850 -13.2565 -13.2565 -13.2128 -13.2128 -13.1866 -13.1866 4.9464 4.9464 4.9704 4.9704 5.2999 5.2999 5.3152 5.3152 5.5802 5.5802 5.5933 5.5933 k = 0.3533 0.5427 0.3035 ( 3216 PWs) bands (ev): -31.5901 -31.5901 -31.5901 -31.5901 -14.3852 -14.3852 -14.3832 -14.3832 -13.2852 -13.2852 -13.2562 -13.2562 -13.2136 -13.2136 -13.1868 -13.1868 5.0029 5.0029 5.0304 5.0304 5.3030 5.3030 5.3126 5.3126 5.5166 5.5166 5.5395 5.5395 k = 0.3467 0.5543 0.3035 ( 3216 PWs) bands (ev): -31.5901 -31.5901 -31.5901 -31.5901 -14.3853 -14.3853 -14.3833 -14.3833 -13.2854 -13.2854 -13.2560 -13.2560 -13.2142 -13.2142 -13.1870 -13.1870 5.0563 5.0563 5.0886 5.0886 5.3024 5.3024 5.3033 5.3033 5.4585 5.4585 5.4953 5.4953 k = 0.3400 0.5658 0.3035 ( 3204 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3854 -14.3854 -14.3833 -14.3833 -13.2855 -13.2855 -13.2559 -13.2559 -13.2145 -13.2145 -13.1871 -13.1871 5.1012 5.1012 5.1402 5.1402 5.2863 5.2863 5.2925 5.2925 5.4164 5.4164 5.4673 5.4673 k = 0.3333 0.5774 0.3035 ( 3204 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3854 -14.3854 -14.3834 -14.3834 -13.2856 -13.2856 -13.2559 -13.2559 -13.2146 -13.2146 -13.1871 -13.1871 5.1216 5.1216 5.1663 5.1663 5.2747 5.2747 5.2805 5.2805 5.4022 5.4022 5.4585 5.4585 k = 0.3333 0.5774 0.3035 ( 3204 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3854 -14.3854 -14.3834 -14.3834 -13.2856 -13.2856 -13.2559 -13.2559 -13.2146 -13.2146 -13.1871 -13.1871 5.1216 5.1216 5.1663 5.1663 5.2747 5.2747 5.2805 5.2805 5.4022 5.4022 5.4585 5.4585 k = 0.3265 0.5656 0.3035 ( 3204 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3854 -14.3854 -14.3833 -14.3833 -13.2855 -13.2855 -13.2559 -13.2559 -13.2145 -13.2145 -13.1871 -13.1871 5.0985 5.0985 5.1364 5.1364 5.2898 5.2898 5.2983 5.2983 5.4145 5.4145 5.4666 5.4666 k = 0.3197 0.5538 0.3035 ( 3220 PWs) bands (ev): -31.5901 -31.5901 -31.5901 -31.5901 -14.3853 -14.3853 -14.3833 -14.3833 -13.2854 -13.2854 -13.2560 -13.2560 -13.2142 -13.2142 -13.1870 -13.1870 5.0447 5.0447 5.0740 5.0740 5.3208 5.3208 5.3273 5.3273 5.4483 5.4483 5.4895 5.4895 k = 0.3129 0.5420 0.3035 ( 3216 PWs) bands (ev): -31.5901 -31.5901 -31.5901 -31.5901 -14.3851 -14.3851 -14.3831 -14.3831 -13.2851 -13.2851 -13.2560 -13.2560 -13.2137 -13.2137 -13.1868 -13.1868 4.9780 4.9780 5.0014 5.0014 5.3504 5.3504 5.3512 5.3512 5.4985 5.4985 5.5261 5.5261 k = 0.3061 0.5302 0.3035 ( 3212 PWs) bands (ev): -31.5901 -31.5901 -31.5901 -31.5901 -14.3849 -14.3849 -14.3829 -14.3829 -13.2847 -13.2847 -13.2561 -13.2561 -13.2130 -13.2130 -13.1866 -13.1866 4.9053 4.9053 4.9246 4.9246 5.3690 5.3690 5.3768 5.3768 5.5575 5.5575 5.5735 5.5735 k = 0.2993 0.5184 0.3035 ( 3216 PWs) bands (ev): -31.5902 -31.5902 -31.5902 -31.5902 -14.3846 -14.3846 -14.3826 -14.3826 -13.2842 -13.2842 -13.2561 -13.2561 -13.2122 -13.2122 -13.1863 -13.1863 4.8294 4.8294 4.8455 4.8455 5.3862 5.3862 5.3988 5.3988 5.6204 5.6204 5.6279 5.6279 k = 0.2925 0.5067 0.3035 ( 3220 PWs) bands (ev): -31.5903 -31.5903 -31.5903 -31.5903 -14.3841 -14.3841 -14.3822 -14.3822 -13.2835 -13.2835 -13.2561 -13.2561 -13.2113 -13.2113 -13.1859 -13.1859 4.7513 4.7513 4.7650 4.7650 5.4033 5.4033 5.4189 5.4189 5.6848 5.6848 5.6861 5.6861 k = 0.2857 0.4949 0.3035 ( 3218 PWs) bands (ev): -31.5904 -31.5904 -31.5904 -31.5904 -14.3836 -14.3836 -14.3818 -14.3818 -13.2826 -13.2826 -13.2559 -13.2559 -13.2102 -13.2102 -13.1855 -13.1855 4.6718 4.6718 4.6836 4.6836 5.4212 5.4212 5.4385 5.4385 5.7460 5.7460 5.7493 5.7493 k = 0.2789 0.4831 0.3035 ( 3222 PWs) bands (ev): -31.5905 -31.5905 -31.5905 -31.5905 -14.3831 -14.3831 -14.3812 -14.3812 -13.2816 -13.2816 -13.2557 -13.2557 -13.2091 -13.2091 -13.1851 -13.1851 4.5914 4.5914 4.6015 4.6015 5.4401 5.4401 5.4584 5.4584 5.8063 5.8063 5.8131 5.8131 k = 0.2721 0.4713 0.3035 ( 3226 PWs) bands (ev): -31.5906 -31.5906 -31.5906 -31.5906 -14.3824 -14.3824 -14.3806 -14.3806 -13.2805 -13.2805 -13.2553 -13.2553 -13.2079 -13.2079 -13.1846 -13.1846 4.5103 4.5103 4.5190 4.5190 5.4603 5.4603 5.4792 5.4792 5.8660 5.8660 5.8756 5.8756 k = 0.2653 0.4595 0.3035 ( 3226 PWs) bands (ev): -31.5908 -31.5908 -31.5908 -31.5908 -14.3816 -14.3816 -14.3799 -14.3799 -13.2792 -13.2792 -13.2548 -13.2548 -13.2066 -13.2066 -13.1841 -13.1841 4.4287 4.4287 4.4363 4.4363 5.4818 5.4818 5.5010 5.5010 5.9243 5.9243 5.9363 5.9363 k = 0.2585 0.4477 0.3035 ( 3230 PWs) bands (ev): -31.5909 -31.5909 -31.5909 -31.5909 -14.3807 -14.3807 -14.3791 -14.3791 -13.2777 -13.2777 -13.2541 -13.2541 -13.2053 -13.2053 -13.1836 -13.1836 4.3469 4.3469 4.3535 4.3535 5.5049 5.5049 5.5241 5.5241 5.9808 5.9808 5.9947 5.9947 k = 0.2517 0.4360 0.3035 ( 3230 PWs) bands (ev): -31.5911 -31.5911 -31.5911 -31.5911 -14.3798 -14.3798 -14.3782 -14.3782 -13.2760 -13.2760 -13.2533 -13.2533 -13.2040 -13.2040 -13.1830 -13.1830 4.2649 4.2649 4.2706 4.2706 5.5295 5.5295 5.5486 5.5486 6.0349 6.0349 6.0505 6.0505 k = 0.2449 0.4242 0.3035 ( 3226 PWs) bands (ev): -31.5913 -31.5913 -31.5913 -31.5913 -14.3787 -14.3787 -14.3772 -14.3772 -13.2741 -13.2741 -13.2523 -13.2523 -13.2026 -13.2026 -13.1824 -13.1824 4.1830 4.1830 4.1880 4.1880 5.5556 5.5556 5.5745 5.5745 6.0864 6.0864 6.1033 6.1033 k = 0.2381 0.4124 0.3035 ( 3218 PWs) bands (ev): -31.5915 -31.5915 -31.5915 -31.5915 -14.3775 -14.3775 -14.3761 -14.3761 -13.2721 -13.2721 -13.2511 -13.2511 -13.2012 -13.2012 -13.1817 -13.1817 4.1012 4.1012 4.1055 4.1055 5.5833 5.5833 5.6019 5.6019 6.1349 6.1349 6.1528 6.1528 k = 0.2313 0.4006 0.3035 ( 3218 PWs) bands (ev): -31.5917 -31.5917 -31.5917 -31.5917 -14.3763 -14.3763 -14.3749 -14.3749 -13.2699 -13.2699 -13.2498 -13.2498 -13.1997 -13.1997 -13.1811 -13.1811 4.0197 4.0197 4.0235 4.0235 5.6125 5.6125 5.6308 5.6308 6.1802 6.1802 6.1989 6.1989 k = 0.2245 0.3888 0.3035 ( 3222 PWs) bands (ev): -31.5920 -31.5920 -31.5920 -31.5920 -14.3750 -14.3750 -14.3737 -14.3737 -13.2676 -13.2676 -13.2483 -13.2483 -13.1983 -13.1983 -13.1804 -13.1804 3.9387 3.9387 3.9419 3.9419 5.6432 5.6432 5.6611 5.6611 6.2221 6.2221 6.2414 6.2414 k = 0.2177 0.3770 0.3035 ( 3222 PWs) bands (ev): -31.5922 -31.5922 -31.5922 -31.5922 -14.3736 -14.3736 -14.3723 -14.3723 -13.2651 -13.2651 -13.2467 -13.2467 -13.1968 -13.1968 -13.1797 -13.1797 3.8582 3.8582 3.8610 3.8610 5.6753 5.6753 5.6928 5.6928 6.2608 6.2608 6.2804 6.2804 k = 0.2109 0.3653 0.3035 ( 3222 PWs) bands (ev): -31.5925 -31.5925 -31.5925 -31.5925 -14.3721 -14.3721 -14.3709 -14.3709 -13.2625 -13.2625 -13.2449 -13.2449 -13.1954 -13.1954 -13.1790 -13.1790 3.7784 3.7784 3.7808 3.7808 5.7087 5.7087 5.7258 5.7258 6.2963 6.2963 6.3160 6.3160 k = 0.2041 0.3535 0.3035 ( 3218 PWs) bands (ev): -31.5928 -31.5928 -31.5928 -31.5928 -14.3705 -14.3705 -14.3695 -14.3695 -13.2597 -13.2597 -13.2430 -13.2430 -13.1939 -13.1939 -13.1783 -13.1783 3.6993 3.6993 3.7014 3.7014 5.7433 5.7433 5.7599 5.7599 6.3289 6.3289 6.3484 6.3484 k = 0.1973 0.3417 0.3035 ( 3222 PWs) bands (ev): -31.5931 -31.5931 -31.5931 -31.5931 -14.3689 -14.3689 -14.3679 -14.3679 -13.2568 -13.2568 -13.2410 -13.2410 -13.1924 -13.1924 -13.1776 -13.1776 3.6212 3.6212 3.6230 3.6230 5.7790 5.7790 5.7949 5.7949 6.3589 6.3589 6.3780 6.3780 k = 0.1905 0.3299 0.3035 ( 3222 PWs) bands (ev): -31.5934 -31.5934 -31.5934 -31.5934 -14.3672 -14.3672 -14.3663 -14.3663 -13.2538 -13.2538 -13.2388 -13.2388 -13.1909 -13.1909 -13.1768 -13.1768 3.5442 3.5442 3.5457 3.5457 5.8153 5.8153 5.8307 5.8307 6.3867 6.3867 6.4053 6.4053 k = 0.1837 0.3181 0.3035 ( 3214 PWs) bands (ev): -31.5937 -31.5937 -31.5937 -31.5937 -14.3655 -14.3655 -14.3647 -14.3647 -13.2507 -13.2507 -13.2366 -13.2366 -13.1893 -13.1893 -13.1761 -13.1761 3.4683 3.4683 3.4697 3.4697 5.8522 5.8522 5.8670 5.8670 6.4130 6.4130 6.4308 6.4308 k = 0.1769 0.3063 0.3035 ( 3214 PWs) bands (ev): -31.5940 -31.5940 -31.5940 -31.5940 -14.3638 -14.3638 -14.3630 -14.3630 -13.2475 -13.2475 -13.2342 -13.2342 -13.1878 -13.1878 -13.1753 -13.1753 3.3938 3.3938 3.3949 3.3949 5.8893 5.8893 5.9034 5.9034 6.4382 6.4382 6.4552 6.4552 k = 0.1701 0.2946 0.3035 ( 3222 PWs) bands (ev): -31.5943 -31.5943 -31.5943 -31.5943 -14.3620 -14.3620 -14.3613 -14.3613 -13.2443 -13.2443 -13.2319 -13.2319 -13.1862 -13.1862 -13.1745 -13.1745 3.3207 3.3207 3.3216 3.3216 5.9262 5.9262 5.9395 5.9395 6.4631 6.4631 6.4790 6.4790 k = 0.1633 0.2828 0.3035 ( 3216 PWs) bands (ev): -31.5947 -31.5947 -31.5947 -31.5947 -14.3602 -14.3602 -14.3595 -14.3595 -13.2410 -13.2410 -13.2294 -13.2294 -13.1846 -13.1846 -13.1737 -13.1737 3.2491 3.2491 3.2499 3.2499 5.9624 5.9624 5.9749 5.9749 6.4883 6.4883 6.5031 6.5031 k = 0.1565 0.2710 0.3035 ( 3216 PWs) bands (ev): -31.5950 -31.5950 -31.5950 -31.5950 -14.3583 -14.3583 -14.3577 -14.3577 -13.2377 -13.2377 -13.2270 -13.2270 -13.1829 -13.1829 -13.1728 -13.1728 3.1793 3.1793 3.1800 3.1800 5.9976 5.9976 6.0091 6.0091 6.5145 6.5145 6.5280 6.5280 k = 0.1497 0.2592 0.3035 ( 3220 PWs) bands (ev): -31.5953 -31.5953 -31.5953 -31.5953 -14.3565 -14.3565 -14.3560 -14.3560 -13.2345 -13.2345 -13.2246 -13.2246 -13.1812 -13.1812 -13.1719 -13.1719 3.1113 3.1113 3.1119 3.1119 6.0311 6.0311 6.0415 6.0415 6.5423 6.5423 6.5545 6.5545 k = 0.1429 0.2474 0.3035 ( 3218 PWs) bands (ev): -31.5957 -31.5957 -31.5957 -31.5957 -14.3547 -14.3547 -14.3542 -14.3542 -13.2312 -13.2312 -13.2222 -13.2222 -13.1795 -13.1795 -13.1710 -13.1710 3.0452 3.0452 3.0457 3.0457 6.0625 6.0625 6.0718 6.0718 6.5723 6.5723 6.5831 6.5831 k = 0.1361 0.2357 0.3035 ( 3218 PWs) bands (ev): -31.5960 -31.5960 -31.5960 -31.5960 -14.3528 -14.3528 -14.3524 -14.3524 -13.2280 -13.2280 -13.2199 -13.2199 -13.1777 -13.1777 -13.1700 -13.1700 2.9813 2.9813 2.9816 2.9816 6.0914 6.0914 6.0996 6.0996 6.6049 6.6049 6.6142 6.6142 k = 0.1293 0.2239 0.3035 ( 3214 PWs) bands (ev): -31.5963 -31.5963 -31.5963 -31.5963 -14.3510 -14.3510 -14.3507 -14.3507 -13.2249 -13.2249 -13.2176 -13.2176 -13.1759 -13.1759 -13.1690 -13.1690 2.9195 2.9195 2.9198 2.9198 6.1174 6.1174 6.1244 6.1244 6.6403 6.6403 6.6481 6.6481 k = 0.1224 0.2121 0.3035 ( 3208 PWs) bands (ev): -31.5967 -31.5967 -31.5967 -31.5967 -14.3493 -14.3493 -14.3490 -14.3490 -13.2219 -13.2219 -13.2154 -13.2154 -13.1740 -13.1740 -13.1679 -13.1679 2.8601 2.8601 2.8603 2.8603 6.1405 6.1405 6.1464 6.1464 6.6786 6.6786 6.6850 6.6850 k = 0.1156 0.2003 0.3035 ( 3200 PWs) bands (ev): -31.5970 -31.5970 -31.5970 -31.5970 -14.3475 -14.3475 -14.3473 -14.3473 -13.2190 -13.2190 -13.2134 -13.2134 -13.1721 -13.1721 -13.1667 -13.1667 2.8031 2.8031 2.8033 2.8033 6.1606 6.1606 6.1654 6.1654 6.7196 6.7196 6.7248 6.7248 k = 0.1088 0.1885 0.3035 ( 3208 PWs) bands (ev): -31.5973 -31.5973 -31.5973 -31.5973 -14.3459 -14.3459 -14.3456 -14.3456 -13.2163 -13.2163 -13.2114 -13.2114 -13.1701 -13.1701 -13.1655 -13.1655 2.7486 2.7486 2.7488 2.7488 6.1778 6.1778 6.1817 6.1817 6.7630 6.7630 6.7670 6.7670 k = 0.1020 0.1767 0.3035 ( 3204 PWs) bands (ev): -31.5976 -31.5976 -31.5976 -31.5976 -14.3443 -14.3443 -14.3441 -14.3441 -13.2137 -13.2137 -13.2096 -13.2096 -13.1681 -13.1681 -13.1643 -13.1643 2.6969 2.6969 2.6970 2.6970 6.1924 6.1924 6.1955 6.1955 6.8083 6.8083 6.8113 6.8113 k = 0.0952 0.1650 0.3035 ( 3200 PWs) bands (ev): -31.5979 -31.5979 -31.5979 -31.5979 -14.3427 -14.3427 -14.3425 -14.3425 -13.2113 -13.2113 -13.2079 -13.2079 -13.1662 -13.1662 -13.1629 -13.1629 2.6480 2.6480 2.6481 2.6481 6.2046 6.2046 6.2070 6.2070 6.8550 6.8550 6.8572 6.8572 k = 0.0884 0.1532 0.3035 ( 3206 PWs) bands (ev): -31.5982 -31.5982 -31.5982 -31.5982 -14.3412 -14.3412 -14.3411 -14.3411 -13.2091 -13.2091 -13.2064 -13.2064 -13.1642 -13.1642 -13.1616 -13.1616 2.6019 2.6019 2.6020 2.6020 6.2148 6.2148 6.2166 6.2166 6.9025 6.9025 6.9040 6.9040 k = 0.0816 0.1414 0.3035 ( 3202 PWs) bands (ev): -31.5984 -31.5984 -31.5984 -31.5984 -14.3398 -14.3398 -14.3397 -14.3397 -13.2072 -13.2072 -13.2050 -13.2050 -13.1622 -13.1622 -13.1602 -13.1602 2.5588 2.5588 2.5589 2.5589 6.2232 6.2232 6.2245 6.2245 6.9501 6.9501 6.9510 6.9510 k = 0.0748 0.1296 0.3035 ( 3198 PWs) bands (ev): -31.5987 -31.5987 -31.5987 -31.5987 -14.3385 -14.3385 -14.3384 -14.3384 -13.2054 -13.2054 -13.2037 -13.2037 -13.1604 -13.1604 -13.1587 -13.1587 2.5188 2.5188 2.5189 2.5189 6.2300 6.2300 6.2310 6.2310 6.9972 6.9972 6.9977 6.9977 k = 0.0680 0.1178 0.3035 ( 3192 PWs) bands (ev): -31.5989 -31.5989 -31.5989 -31.5989 -14.3373 -14.3373 -14.3372 -14.3372 -13.2038 -13.2038 -13.2025 -13.2025 -13.1585 -13.1585 -13.1573 -13.1573 2.4820 2.4820 2.4820 2.4820 6.2356 6.2356 6.2364 6.2364 7.0432 7.0432 7.0434 7.0434 k = 0.0612 0.1060 0.3035 ( 3190 PWs) bands (ev): -31.5991 -31.5991 -31.5991 -31.5991 -14.3362 -14.3362 -14.3361 -14.3361 -13.2025 -13.2025 -13.2015 -13.2015 -13.1568 -13.1568 -13.1559 -13.1559 2.4484 2.4484 2.4485 2.4485 6.2402 6.2402 6.2407 6.2407 7.0872 7.0872 7.0873 7.0873 k = 0.0544 0.0943 0.3035 ( 3194 PWs) bands (ev): -31.5993 -31.5993 -31.5993 -31.5993 -14.3352 -14.3352 -14.3351 -14.3351 -13.2013 -13.2013 -13.2006 -13.2006 -13.1552 -13.1552 -13.1546 -13.1546 2.4182 2.4182 2.4182 2.4182 6.2438 6.2438 6.2442 6.2442 7.1287 7.1287 7.1289 7.1289 k = 0.0476 0.0825 0.3035 ( 3198 PWs) bands (ev): -31.5995 -31.5995 -31.5995 -31.5995 -14.3343 -14.3343 -14.3342 -14.3342 -13.2003 -13.2003 -13.1998 -13.1998 -13.1538 -13.1538 -13.1534 -13.1534 2.3913 2.3913 2.3914 2.3914 6.2467 6.2467 6.2469 6.2469 7.1671 7.1671 7.1674 7.1674 k = 0.0408 0.0707 0.3035 ( 3196 PWs) bands (ev): -31.5996 -31.5996 -31.5996 -31.5996 -14.3335 -14.3335 -14.3335 -14.3335 -13.1994 -13.1994 -13.1992 -13.1992 -13.1525 -13.1525 -13.1522 -13.1522 2.3679 2.3679 2.3680 2.3680 6.2490 6.2490 6.2491 6.2491 7.2016 7.2016 7.2020 7.2020 k = 0.0340 0.0589 0.3035 ( 3200 PWs) bands (ev): -31.5998 -31.5998 -31.5998 -31.5998 -14.3328 -14.3328 -14.3328 -14.3328 -13.1988 -13.1988 -13.1986 -13.1986 -13.1514 -13.1514 -13.1512 -13.1512 2.3481 2.3481 2.3481 2.3481 6.2508 6.2508 6.2508 6.2508 7.2317 7.2317 7.2321 7.2321 k = 0.0272 0.0471 0.3035 ( 3204 PWs) bands (ev): -31.5999 -31.5999 -31.5999 -31.5999 -14.3322 -14.3322 -14.3322 -14.3322 -13.1982 -13.1982 -13.1981 -13.1981 -13.1504 -13.1504 -13.1504 -13.1504 2.3317 2.3317 2.3317 2.3317 6.2521 6.2521 6.2521 6.2521 7.2565 7.2565 7.2568 7.2568 k = 0.0204 0.0353 0.3035 ( 3212 PWs) bands (ev): -31.5999 -31.5999 -31.5999 -31.5999 -14.3318 -14.3318 -14.3318 -14.3318 -13.1978 -13.1978 -13.1978 -13.1978 -13.1497 -13.1497 -13.1497 -13.1497 2.3190 2.3190 2.3190 2.3190 6.2531 6.2531 6.2531 6.2531 7.2750 7.2750 7.2752 7.2752 k = 0.0136 0.0236 0.3035 ( 3216 PWs) bands (ev): -31.6000 -31.6000 -31.6000 -31.6000 -14.3315 -14.3315 -14.3315 -14.3315 -13.1975 -13.1975 -13.1975 -13.1975 -13.1492 -13.1492 -13.1492 -13.1492 2.3099 2.3099 2.3099 2.3099 6.2537 6.2537 6.2537 6.2537 7.2863 7.2863 7.2864 7.2864 k = 0.0068 0.0118 0.3035 ( 3224 PWs) bands (ev): -31.6000 -31.6000 -31.6000 -31.6000 -14.3313 -14.3313 -14.3313 -14.3313 -13.1974 -13.1974 -13.1974 -13.1974 -13.1488 -13.1488 -13.1488 -13.1488 2.3044 2.3044 2.3044 2.3044 6.2541 6.2541 6.2541 6.2541 7.2909 7.2909 7.2909 7.2909 k = 0.0000 0.0000 0.3035 ( 3230 PWs) bands (ev): -31.6001 -31.6001 -31.6001 -31.6001 -14.3312 -14.3312 -14.3312 -14.3312 -13.1973 -13.1973 -13.1973 -13.1973 -13.1487 -13.1487 -13.1487 -13.1487 2.3026 2.3026 2.3026 2.3026 6.2542 6.2542 6.2542 6.2542 7.2919 7.2919 7.2919 7.2919 k = 0.5000 0.2887 0.3035 ( 3236 PWs) bands (ev): -31.5912 -31.5912 -31.5912 -31.5912 -14.3798 -14.3798 -14.3798 -14.3798 -13.2737 -13.2737 -13.2737 -13.2737 -13.1820 -13.1820 -13.1820 -13.1820 4.2209 4.2209 4.2209 4.2209 5.2388 5.2388 5.2388 5.2388 6.3267 6.3267 6.3267 6.3267 k = 0.5000 0.2887 0.2903 ( 3236 PWs) bands (ev): -31.5913 -31.5913 -31.5910 -31.5910 -14.3805 -14.3805 -14.3792 -14.3792 -13.2738 -13.2738 -13.2735 -13.2735 -13.1837 -13.1837 -13.1805 -13.1805 4.2002 4.2002 4.2413 4.2413 5.2270 5.2270 5.2505 5.2505 6.2947 6.2947 6.3606 6.3606 k = 0.5000 0.2887 0.2772 ( 3236 PWs) bands (ev): -31.5914 -31.5914 -31.5909 -31.5909 -14.3811 -14.3811 -14.3786 -14.3786 -13.2739 -13.2739 -13.2732 -13.2732 -13.1854 -13.1854 -13.1790 -13.1790 4.1794 4.1794 4.2612 4.2612 5.2154 5.2154 5.2620 5.2620 6.2650 6.2650 6.3958 6.3958 k = 0.5000 0.2887 0.2640 ( 3236 PWs) bands (ev): -31.5916 -31.5916 -31.5907 -31.5907 -14.3816 -14.3816 -14.3780 -14.3780 -13.2738 -13.2738 -13.2729 -13.2729 -13.1872 -13.1872 -13.1776 -13.1776 4.1586 4.1586 4.2807 4.2807 5.2042 5.2042 5.2729 5.2729 6.2382 6.2382 6.4320 6.4320 k = 0.5000 0.2887 0.2508 ( 3230 PWs) bands (ev): -31.5917 -31.5917 -31.5906 -31.5906 -14.3822 -14.3822 -14.3774 -14.3774 -13.2737 -13.2737 -13.2725 -13.2725 -13.1890 -13.1890 -13.1763 -13.1763 4.1379 4.1379 4.2995 4.2995 5.1933 5.1933 5.2831 5.2831 6.2146 6.2146 6.4685 6.4685 k = 0.5000 0.2887 0.2376 ( 3226 PWs) bands (ev): -31.5918 -31.5918 -31.5905 -31.5905 -14.3828 -14.3828 -14.3767 -14.3767 -13.2736 -13.2736 -13.2721 -13.2721 -13.1909 -13.1909 -13.1751 -13.1751 4.1175 4.1175 4.3175 4.3175 5.1830 5.1830 5.2922 5.2922 6.1947 6.1947 6.5050 6.5050 k = 0.5000 0.2887 0.2244 ( 3230 PWs) bands (ev): -31.5920 -31.5920 -31.5903 -31.5903 -14.3833 -14.3833 -14.3761 -14.3761 -13.2733 -13.2733 -13.2716 -13.2716 -13.1928 -13.1928 -13.1740 -13.1740 4.0975 4.0975 4.3347 4.3347 5.1732 5.1732 5.3000 5.3000 6.1788 6.1788 6.5410 6.5410 k = 0.5000 0.2887 0.2112 ( 3224 PWs) bands (ev): -31.5921 -31.5921 -31.5902 -31.5902 -14.3838 -14.3838 -14.3755 -14.3755 -13.2730 -13.2730 -13.2711 -13.2711 -13.1948 -13.1948 -13.1730 -13.1730 4.0781 4.0781 4.3510 4.3510 5.1640 5.1640 5.3061 5.3061 6.1672 6.1672 6.5760 6.5760 k = 0.5000 0.2887 0.1980 ( 3224 PWs) bands (ev): -31.5922 -31.5922 -31.5901 -31.5901 -14.3843 -14.3843 -14.3749 -14.3749 -13.2726 -13.2726 -13.2705 -13.2705 -13.1968 -13.1968 -13.1721 -13.1721 4.0593 4.0593 4.3664 4.3664 5.1554 5.1554 5.3105 5.3105 6.1600 6.1600 6.6098 6.6098 k = 0.5000 0.2887 0.1848 ( 3228 PWs) bands (ev): -31.5923 -31.5923 -31.5900 -31.5900 -14.3847 -14.3847 -14.3744 -14.3744 -13.2722 -13.2722 -13.2700 -13.2700 -13.1988 -13.1988 -13.1712 -13.1712 4.0413 4.0413 4.3807 4.3807 5.1475 5.1475 5.3130 5.3130 6.1571 6.1571 6.6418 6.6418 k = 0.5000 0.2887 0.1716 ( 3224 PWs) bands (ev): -31.5924 -31.5924 -31.5899 -31.5899 -14.3852 -14.3852 -14.3738 -14.3738 -13.2716 -13.2716 -13.2694 -13.2694 -13.2009 -13.2009 -13.1705 -13.1705 4.0241 4.0241 4.3940 4.3940 5.1402 5.1402 5.3136 5.3136 6.1583 6.1583 6.6719 6.6719 k = 0.5000 0.2887 0.1584 ( 3224 PWs) bands (ev): -31.5925 -31.5925 -31.5898 -31.5898 -14.3855 -14.3855 -14.3733 -14.3733 -13.2711 -13.2711 -13.2688 -13.2688 -13.2029 -13.2029 -13.1698 -13.1698 4.0079 4.0079 4.4062 4.4062 5.1335 5.1335 5.3125 5.3125 6.1634 6.1634 6.6998 6.6998 k = 0.5000 0.2887 0.1452 ( 3220 PWs) bands (ev): -31.5926 -31.5926 -31.5897 -31.5897 -14.3859 -14.3859 -14.3728 -14.3728 -13.2705 -13.2705 -13.2682 -13.2682 -13.2048 -13.2048 -13.1692 -13.1692 3.9927 3.9927 4.4174 4.4174 5.1274 5.1274 5.3099 5.3099 6.1717 6.1717 6.7253 6.7253 k = 0.5000 0.2887 0.1320 ( 3220 PWs) bands (ev): -31.5927 -31.5927 -31.5896 -31.5896 -14.3863 -14.3863 -14.3723 -14.3723 -13.2698 -13.2698 -13.2677 -13.2677 -13.2067 -13.2067 -13.1687 -13.1687 3.9786 3.9786 4.4275 4.4275 5.1218 5.1218 5.3062 5.3062 6.1827 6.1827 6.7482 6.7482 k = 0.5000 0.2887 0.1188 ( 3212 PWs) bands (ev): -31.5928 -31.5928 -31.5895 -31.5895 -14.3866 -14.3866 -14.3719 -14.3719 -13.2692 -13.2692 -13.2671 -13.2671 -13.2086 -13.2086 -13.1683 -13.1683 3.9657 3.9657 4.4365 4.4365 5.1169 5.1169 5.3015 5.3015 6.1957 6.1957 6.7686 6.7686 k = 0.5000 0.2887 0.1056 ( 3218 PWs) bands (ev): -31.5929 -31.5929 -31.5894 -31.5894 -14.3868 -14.3868 -14.3715 -14.3715 -13.2685 -13.2685 -13.2665 -13.2665 -13.2103 -13.2103 -13.1679 -13.1679 3.9540 3.9540 4.4446 4.4446 5.1125 5.1125 5.2963 5.2963 6.2099 6.2099 6.7864 6.7864 k = 0.5000 0.2887 0.0924 ( 3220 PWs) bands (ev): -31.5930 -31.5930 -31.5893 -31.5893 -14.3871 -14.3871 -14.3711 -14.3711 -13.2679 -13.2679 -13.2660 -13.2660 -13.2119 -13.2119 -13.1676 -13.1676 3.9436 3.9436 4.4516 4.4516 5.1087 5.1087 5.2909 5.2909 6.2246 6.2246 6.8017 6.8017 k = 0.5000 0.2887 0.0792 ( 3224 PWs) bands (ev): -31.5930 -31.5930 -31.5893 -31.5893 -14.3873 -14.3873 -14.3708 -14.3708 -13.2673 -13.2673 -13.2655 -13.2655 -13.2134 -13.2134 -13.1673 -13.1673 3.9345 3.9345 4.4577 4.4577 5.1054 5.1054 5.2856 5.2856 6.2390 6.2390 6.8146 6.8146 k = 0.5000 0.2887 0.0660 ( 3212 PWs) bands (ev): -31.5931 -31.5931 -31.5892 -31.5892 -14.3875 -14.3875 -14.3706 -14.3706 -13.2668 -13.2668 -13.2650 -13.2650 -13.2148 -13.2148 -13.1671 -13.1671 3.9268 3.9268 4.4627 4.4627 5.1027 5.1027 5.2807 5.2807 6.2526 6.2526 6.8252 6.8252 k = 0.5000 0.2887 0.0528 ( 3218 PWs) bands (ev): -31.5931 -31.5931 -31.5892 -31.5892 -14.3876 -14.3876 -14.3703 -14.3703 -13.2664 -13.2664 -13.2646 -13.2646 -13.2159 -13.2159 -13.1669 -13.1669 3.9204 3.9204 4.4668 4.4668 5.1004 5.1004 5.2764 5.2764 6.2646 6.2646 6.8336 6.8336 k = 0.5000 0.2887 0.0396 ( 3214 PWs) bands (ev): -31.5931 -31.5931 -31.5892 -31.5892 -14.3877 -14.3877 -14.3702 -14.3702 -13.2660 -13.2660 -13.2642 -13.2642 -13.2168 -13.2168 -13.1668 -13.1668 3.9154 3.9154 4.4700 4.4700 5.0987 5.0987 5.2728 5.2728 6.2745 6.2745 6.8400 6.8400 k = 0.5000 0.2887 0.0264 ( 3214 PWs) bands (ev): -31.5932 -31.5932 -31.5891 -31.5891 -14.3878 -14.3878 -14.3700 -14.3700 -13.2658 -13.2658 -13.2639 -13.2639 -13.2175 -13.2175 -13.1667 -13.1667 3.9119 3.9119 4.4723 4.4723 5.0974 5.0974 5.2702 5.2702 6.2819 6.2819 6.8445 6.8445 k = 0.5000 0.2887 0.0132 ( 3214 PWs) bands (ev): -31.5932 -31.5932 -31.5891 -31.5891 -14.3879 -14.3879 -14.3700 -14.3700 -13.2656 -13.2656 -13.2637 -13.2637 -13.2179 -13.2179 -13.1666 -13.1666 3.9097 3.9097 4.4737 4.4737 5.0967 5.0967 5.2685 5.2685 6.2865 6.2865 6.8472 6.8472 k = 0.5000 0.2887-0.0000 ( 3222 PWs) bands (ev): -31.5932 -31.5932 -31.5891 -31.5891 -14.3879 -14.3879 -14.3699 -14.3699 -13.2656 -13.2656 -13.2637 -13.2637 -13.2180 -13.2180 -13.1666 -13.1666 3.9090 3.9090 4.4741 4.4741 5.0964 5.0964 5.2680 5.2680 6.2881 6.2881 6.8481 6.8481 k = 0.3333 0.5774-0.0000 ( 3216 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3837 -14.3837 -14.3831 -14.3831 -13.2609 -13.2609 -13.2575 -13.2575 -13.2170 -13.2170 -13.2109 -13.2109 4.7526 4.7526 4.8001 4.8001 4.9113 4.9113 5.3987 5.3987 6.3318 6.3318 6.3421 6.3421 k = 0.3333 0.5774 0.0132 ( 3225 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3837 -14.3837 -14.3831 -14.3831 -13.2612 -13.2612 -13.2574 -13.2574 -13.2170 -13.2170 -13.2107 -13.2107 4.7538 4.7538 4.8012 4.8012 4.9119 4.9119 5.3980 5.3980 6.3281 6.3281 6.3384 6.3384 k = 0.3333 0.5774 0.0264 ( 3231 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3837 -14.3837 -14.3831 -14.3831 -13.2619 -13.2619 -13.2571 -13.2571 -13.2169 -13.2169 -13.2103 -13.2103 4.7572 4.7572 4.8045 4.8045 4.9134 4.9134 5.3962 5.3962 6.3170 6.3170 6.3276 6.3276 k = 0.3333 0.5774 0.0396 ( 3243 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3837 -14.3837 -14.3831 -14.3831 -13.2630 -13.2630 -13.2567 -13.2567 -13.2169 -13.2169 -13.2095 -13.2095 4.7630 4.7630 4.8100 4.8100 4.9160 4.9160 5.3932 5.3932 6.2990 6.2990 6.3099 6.3099 k = 0.3333 0.5774 0.0528 ( 3243 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3838 -14.3838 -14.3831 -14.3831 -13.2643 -13.2643 -13.2564 -13.2564 -13.2168 -13.2168 -13.2085 -13.2085 4.7710 4.7710 4.8176 4.8176 4.9195 4.9195 5.3890 5.3890 6.2744 6.2744 6.2858 6.2858 k = 0.3333 0.5774 0.0660 ( 3237 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3839 -14.3839 -14.3831 -14.3831 -13.2657 -13.2657 -13.2561 -13.2561 -13.2167 -13.2167 -13.2074 -13.2074 4.7814 4.7814 4.8275 4.8275 4.9241 4.9241 5.3837 5.3837 6.2439 6.2439 6.2560 6.2560 k = 0.3333 0.5774 0.0792 ( 3237 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3839 -14.3839 -14.3831 -14.3831 -13.2672 -13.2672 -13.2560 -13.2560 -13.2166 -13.2166 -13.2060 -13.2060 4.7939 4.7939 4.8395 4.8395 4.9297 4.9297 5.3772 5.3772 6.2083 6.2083 6.2210 6.2210 k = 0.3333 0.5774 0.0924 ( 3234 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3840 -14.3840 -14.3832 -14.3832 -13.2688 -13.2688 -13.2558 -13.2558 -13.2165 -13.2165 -13.2045 -13.2045 4.8088 4.8088 4.8537 4.8537 4.9362 4.9362 5.3696 5.3696 6.1681 6.1681 6.1817 6.1817 k = 0.3333 0.5774 0.1056 ( 3222 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3841 -14.3841 -14.3832 -14.3832 -13.2704 -13.2704 -13.2557 -13.2557 -13.2163 -13.2163 -13.2029 -13.2029 4.8259 4.8259 4.8699 4.8699 4.9437 4.9437 5.3609 5.3609 6.1242 6.1242 6.1388 6.1388 k = 0.3333 0.5774 0.1188 ( 3237 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3842 -14.3842 -14.3832 -14.3832 -13.2721 -13.2721 -13.2556 -13.2556 -13.2162 -13.2162 -13.2013 -13.2013 4.8452 4.8452 4.8883 4.8883 4.9522 4.9522 5.3513 5.3513 6.0772 6.0772 6.0929 6.0929 k = 0.3333 0.5774 0.1320 ( 3231 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3844 -14.3844 -14.3832 -14.3832 -13.2737 -13.2737 -13.2556 -13.2556 -13.2160 -13.2160 -13.1997 -13.1997 4.8667 4.8667 4.9087 4.9087 4.9615 4.9615 5.3407 5.3407 6.0277 6.0277 6.0446 6.0446 k = 0.3333 0.5774 0.1452 ( 3225 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3845 -14.3845 -14.3832 -14.3832 -13.2752 -13.2752 -13.2556 -13.2556 -13.2159 -13.2159 -13.1981 -13.1981 4.8903 4.8903 4.9310 4.9310 4.9718 4.9718 5.3291 5.3291 5.9763 5.9763 5.9945 5.9945 k = 0.3333 0.5774 0.1584 ( 3225 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3846 -14.3846 -14.3832 -14.3832 -13.2767 -13.2767 -13.2556 -13.2556 -13.2157 -13.2157 -13.1966 -13.1966 4.9161 4.9161 4.9551 4.9551 4.9832 4.9832 5.3168 5.3168 5.9236 5.9236 5.9433 5.9433 k = 0.3333 0.5774 0.1716 ( 3225 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3847 -14.3847 -14.3833 -14.3833 -13.2782 -13.2782 -13.2556 -13.2556 -13.2156 -13.2156 -13.1951 -13.1951 4.9439 4.9439 4.9802 4.9802 4.9962 4.9962 5.3037 5.3037 5.8699 5.8699 5.8912 5.8912 k = 0.3333 0.5774 0.1848 ( 3228 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3848 -14.3848 -14.3833 -14.3833 -13.2795 -13.2795 -13.2556 -13.2556 -13.2154 -13.2154 -13.1937 -13.1937 4.9738 4.9738 5.0019 5.0019 5.0152 5.0152 5.2899 5.2899 5.8158 5.8158 5.8387 5.8387 k = 0.3333 0.5774 0.1980 ( 3222 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3849 -14.3849 -14.3833 -14.3833 -13.2807 -13.2807 -13.2557 -13.2557 -13.2153 -13.2153 -13.1924 -13.1924 5.0056 5.0056 5.0173 5.0173 5.0430 5.0430 5.2756 5.2756 5.7615 5.7615 5.7863 5.7863 k = 0.3333 0.5774 0.2112 ( 3225 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3851 -14.3851 -14.3833 -14.3833 -13.2818 -13.2818 -13.2557 -13.2557 -13.2151 -13.2151 -13.1912 -13.1912 5.0315 5.0315 5.0393 5.0393 5.0742 5.0742 5.2607 5.2607 5.7075 5.7075 5.7344 5.7344 k = 0.3333 0.5774 0.2244 ( 3222 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3851 -14.3851 -14.3833 -14.3833 -13.2828 -13.2828 -13.2557 -13.2557 -13.2150 -13.2150 -13.1901 -13.1901 5.0458 5.0458 5.0747 5.0747 5.1072 5.1072 5.2455 5.2455 5.6540 5.6540 5.6832 5.6832 k = 0.3333 0.5774 0.2376 ( 3210 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3852 -14.3852 -14.3833 -14.3833 -13.2836 -13.2836 -13.2558 -13.2558 -13.2149 -13.2149 -13.1892 -13.1892 5.0605 5.0605 5.1117 5.1117 5.1415 5.1415 5.2300 5.2300 5.6015 5.6015 5.6334 5.6334 k = 0.3333 0.5774 0.2508 ( 3198 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3853 -14.3853 -14.3834 -14.3834 -13.2843 -13.2843 -13.2558 -13.2558 -13.2148 -13.2148 -13.1885 -13.1885 5.0753 5.0753 5.1499 5.1499 5.1764 5.1764 5.2146 5.2146 5.5504 5.5504 5.5854 5.5854 k = 0.3333 0.5774 0.2640 ( 3204 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3854 -14.3854 -14.3834 -14.3834 -13.2849 -13.2849 -13.2558 -13.2558 -13.2147 -13.2147 -13.1879 -13.1879 5.0900 5.0900 5.1888 5.1888 5.1980 5.1980 5.2123 5.2123 5.5014 5.5014 5.5405 5.5405 k = 0.3333 0.5774 0.2772 ( 3204 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3854 -14.3854 -14.3834 -14.3834 -13.2853 -13.2853 -13.2558 -13.2558 -13.2147 -13.2147 -13.1874 -13.1874 5.1041 5.1041 5.1841 5.1841 5.2268 5.2268 5.2442 5.2442 5.4561 5.4561 5.5007 5.5007 k = 0.3333 0.5774 0.2903 ( 3204 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3854 -14.3854 -14.3834 -14.3834 -13.2855 -13.2855 -13.2559 -13.2559 -13.2146 -13.2146 -13.1872 -13.1872 5.1161 5.1161 5.1718 5.1718 5.2596 5.2596 5.2700 5.2700 5.4189 5.4189 5.4705 5.4705 k = 0.3333 0.5774 0.3035 ( 3204 PWs) bands (ev): -31.5900 -31.5900 -31.5900 -31.5900 -14.3854 -14.3854 -14.3834 -14.3834 -13.2856 -13.2856 -13.2559 -13.2559 -13.2146 -13.2146 -13.1871 -13.1871 5.1216 5.1216 5.1663 5.1663 5.2747 5.2747 5.2805 5.2805 5.4022 5.4022 5.4585 5.4585 Writing output data file Sr.save init_run : 0.12s CPU 0.24s WALL ( 1 calls) electrons : 61.24s CPU 62.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 61.24s CPU 62.47s 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 : 0.03s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 312 calls) cegterg : 55.92s CPU 56.83s WALL ( 472 calls) Called by sum_band: Called by *egterg: h_psi : 30.44s CPU 31.01s WALL ( 7577 calls) s_psi : 1.10s CPU 1.16s WALL ( 7577 calls) g_psi : 0.10s CPU 0.10s WALL ( 6793 calls) cdiaghg : 22.78s CPU 23.20s WALL ( 7105 calls) cegterg:over : 1.68s CPU 1.80s WALL ( 6793 calls) cegterg:upda : 1.38s CPU 1.39s WALL ( 6793 calls) cegterg:last : 0.79s CPU 0.79s WALL ( 1233 calls) cdiaghg:chol : 1.13s CPU 1.18s WALL ( 7105 calls) cdiaghg:inve : 0.56s CPU 0.51s WALL ( 7105 calls) cdiaghg:para : 1.40s CPU 1.43s WALL ( 14210 calls) Called by h_psi: h_psi:vloc : 27.72s CPU 28.29s WALL ( 7577 calls) h_psi:vnl : 2.67s CPU 2.67s WALL ( 7577 calls) add_vuspsi : 1.40s CPU 1.47s WALL ( 7577 calls) General routines calbec : 1.23s CPU 1.18s WALL ( 7577 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 25.92s CPU 26.52s WALL ( 419880 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.10s WALL ( 624 calls) Parallel routines fft_scatter : 9.92s CPU 10.00s WALL ( 419903 calls) PWSCF : 1m 8.95s CPU 1m19.61s WALL This run was terminated on: 21:16:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=