Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:11 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: ./Sb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 13 4 2141 627 104 Max 32 14 5 2150 658 113 Sum 1099 499 151 77211 23069 3909 bravais-lattice index = 14 lattice parameter (alat) = 8.1249 a.u. unit-cell volume = 1215.5518 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.124877 celldm(2)= 1.000000 celldm(3)= 2.616932 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 2.616932 ) 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 0.382127 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3084661 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3084661 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3084661 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3084661 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3084661 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3084661 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3084661 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3084661 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3084661 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3084661 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3084661 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3084661 ) 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= 285 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035088 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0035088 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0035088 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0035088 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0035088 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0035088 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0035088 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0035088 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0035088 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0035088 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0035088 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0035088 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0035088 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0035088 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0035088 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0035088 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0035088 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0035088 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0035088 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0035088 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0035088 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0035088 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0035088 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0035088 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0035088 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0035088 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0035088 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0035088 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0035088 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0035088 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0035088 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0035088 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0035088 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0035088 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0035088 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0035088 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0035088 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0035088 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0035088 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0035088 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0035088 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0035088 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0035088 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035088 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035088 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0035088 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0035088 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0035088 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0035088 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0035088 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0035088 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0035088 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0035088 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0035088 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0035088 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0035088 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0035088 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0035088 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0035088 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0035088 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0035088 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0035088 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0035088 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0035088 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0035088 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0035088 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0035088 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0035088 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0035088 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035088 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035088 k( 72) = ( 0.3265306 0.5655676 -0.0000000), wk = 0.0035088 k( 73) = ( 0.3197279 0.5537850 -0.0000000), wk = 0.0035088 k( 74) = ( 0.3129252 0.5420023 -0.0000000), wk = 0.0035088 k( 75) = ( 0.3061224 0.5302196 -0.0000000), wk = 0.0035088 k( 76) = ( 0.2993197 0.5184370 -0.0000000), wk = 0.0035088 k( 77) = ( 0.2925170 0.5066543 -0.0000000), wk = 0.0035088 k( 78) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0035088 k( 79) = ( 0.2789116 0.4830890 -0.0000000), wk = 0.0035088 k( 80) = ( 0.2721088 0.4713063 -0.0000000), wk = 0.0035088 k( 81) = ( 0.2653061 0.4595237 -0.0000000), wk = 0.0035088 k( 82) = ( 0.2585034 0.4477410 -0.0000000), wk = 0.0035088 k( 83) = ( 0.2517007 0.4359584 -0.0000000), wk = 0.0035088 k( 84) = ( 0.2448980 0.4241757 -0.0000000), wk = 0.0035088 k( 85) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0035088 k( 86) = ( 0.2312925 0.4006104 -0.0000000), wk = 0.0035088 k( 87) = ( 0.2244898 0.3888277 -0.0000000), wk = 0.0035088 k( 88) = ( 0.2176871 0.3770451 -0.0000000), wk = 0.0035088 k( 89) = ( 0.2108843 0.3652624 -0.0000000), wk = 0.0035088 k( 90) = ( 0.2040816 0.3534798 -0.0000000), wk = 0.0035088 k( 91) = ( 0.1972789 0.3416971 -0.0000000), wk = 0.0035088 k( 92) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0035088 k( 93) = ( 0.1836735 0.3181318 -0.0000000), wk = 0.0035088 k( 94) = ( 0.1768707 0.3063491 -0.0000000), wk = 0.0035088 k( 95) = ( 0.1700680 0.2945665 -0.0000000), wk = 0.0035088 k( 96) = ( 0.1632653 0.2827838 -0.0000000), wk = 0.0035088 k( 97) = ( 0.1564626 0.2710012 -0.0000000), wk = 0.0035088 k( 98) = ( 0.1496599 0.2592185 -0.0000000), wk = 0.0035088 k( 99) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0035088 k( 100) = ( 0.1360544 0.2356532 -0.0000000), wk = 0.0035088 k( 101) = ( 0.1292517 0.2238705 -0.0000000), wk = 0.0035088 k( 102) = ( 0.1224490 0.2120879 -0.0000000), wk = 0.0035088 k( 103) = ( 0.1156463 0.2003052 -0.0000000), wk = 0.0035088 k( 104) = ( 0.1088435 0.1885225 -0.0000000), wk = 0.0035088 k( 105) = ( 0.1020408 0.1767399 -0.0000000), wk = 0.0035088 k( 106) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0035088 k( 107) = ( 0.0884354 0.1531746 -0.0000000), wk = 0.0035088 k( 108) = ( 0.0816327 0.1413919 -0.0000000), wk = 0.0035088 k( 109) = ( 0.0748299 0.1296092 -0.0000000), wk = 0.0035088 k( 110) = ( 0.0680272 0.1178266 -0.0000000), wk = 0.0035088 k( 111) = ( 0.0612245 0.1060439 -0.0000000), wk = 0.0035088 k( 112) = ( 0.0544218 0.0942613 -0.0000000), wk = 0.0035088 k( 113) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0035088 k( 114) = ( 0.0408163 0.0706960 -0.0000000), wk = 0.0035088 k( 115) = ( 0.0340136 0.0589133 -0.0000000), wk = 0.0035088 k( 116) = ( 0.0272109 0.0471306 -0.0000000), wk = 0.0035088 k( 117) = ( 0.0204082 0.0353480 -0.0000000), wk = 0.0035088 k( 118) = ( 0.0136054 0.0235653 -0.0000000), wk = 0.0035088 k( 119) = ( 0.0068027 0.0117827 -0.0000000), wk = 0.0035088 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035088 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035088 k( 122) = ( 0.0000000 0.0000000 0.0136474), wk = 0.0035088 k( 123) = ( 0.0000000 0.0000000 0.0272948), wk = 0.0035088 k( 124) = ( 0.0000000 0.0000000 0.0409422), wk = 0.0035088 k( 125) = ( 0.0000000 0.0000000 0.0545895), wk = 0.0035088 k( 126) = ( 0.0000000 0.0000000 0.0682369), wk = 0.0035088 k( 127) = ( 0.0000000 0.0000000 0.0818843), wk = 0.0035088 k( 128) = ( 0.0000000 0.0000000 0.0955317), wk = 0.0035088 k( 129) = ( 0.0000000 0.0000000 0.1091791), wk = 0.0035088 k( 130) = ( 0.0000000 0.0000000 0.1228265), wk = 0.0035088 k( 131) = ( 0.0000000 0.0000000 0.1364739), wk = 0.0035088 k( 132) = ( 0.0000000 0.0000000 0.1501213), wk = 0.0035088 k( 133) = ( 0.0000000 0.0000000 0.1637686), wk = 0.0035088 k( 134) = ( 0.0000000 0.0000000 0.1774160), wk = 0.0035088 k( 135) = ( 0.0000000 0.0000000 0.1910634), wk = 0.0035088 k( 136) = ( 0.0000000 0.0000000 0.1910634), wk = 0.0035088 k( 137) = ( 0.0116279 0.0067134 0.1910634), wk = 0.0035088 k( 138) = ( 0.0232558 0.0134267 0.1910634), wk = 0.0035088 k( 139) = ( 0.0348837 0.0201401 0.1910634), wk = 0.0035088 k( 140) = ( 0.0465116 0.0268535 0.1910634), wk = 0.0035088 k( 141) = ( 0.0581395 0.0335669 0.1910634), wk = 0.0035088 k( 142) = ( 0.0697674 0.0402803 0.1910634), wk = 0.0035088 k( 143) = ( 0.0813954 0.0469936 0.1910634), wk = 0.0035088 k( 144) = ( 0.0930233 0.0537070 0.1910634), wk = 0.0035088 k( 145) = ( 0.1046512 0.0604204 0.1910634), wk = 0.0035088 k( 146) = ( 0.1162791 0.0671338 0.1910634), wk = 0.0035088 k( 147) = ( 0.1279070 0.0738471 0.1910634), wk = 0.0035088 k( 148) = ( 0.1395349 0.0805605 0.1910634), wk = 0.0035088 k( 149) = ( 0.1511628 0.0872739 0.1910634), wk = 0.0035088 k( 150) = ( 0.1627907 0.0939873 0.1910634), wk = 0.0035088 k( 151) = ( 0.1744186 0.1007006 0.1910634), wk = 0.0035088 k( 152) = ( 0.1860465 0.1074140 0.1910634), wk = 0.0035088 k( 153) = ( 0.1976744 0.1141274 0.1910634), wk = 0.0035088 k( 154) = ( 0.2093023 0.1208408 0.1910634), wk = 0.0035088 k( 155) = ( 0.2209302 0.1275541 0.1910634), wk = 0.0035088 k( 156) = ( 0.2325581 0.1342675 0.1910634), wk = 0.0035088 k( 157) = ( 0.2441860 0.1409809 0.1910634), wk = 0.0035088 k( 158) = ( 0.2558140 0.1476943 0.1910634), wk = 0.0035088 k( 159) = ( 0.2674419 0.1544076 0.1910634), wk = 0.0035088 k( 160) = ( 0.2790698 0.1611210 0.1910634), wk = 0.0035088 k( 161) = ( 0.2906977 0.1678344 0.1910634), wk = 0.0035088 k( 162) = ( 0.3023256 0.1745478 0.1910634), wk = 0.0035088 k( 163) = ( 0.3139535 0.1812611 0.1910634), wk = 0.0035088 k( 164) = ( 0.3255814 0.1879745 0.1910634), wk = 0.0035088 k( 165) = ( 0.3372093 0.1946879 0.1910634), wk = 0.0035088 k( 166) = ( 0.3488372 0.2014013 0.1910634), wk = 0.0035088 k( 167) = ( 0.3604651 0.2081146 0.1910634), wk = 0.0035088 k( 168) = ( 0.3720930 0.2148280 0.1910634), wk = 0.0035088 k( 169) = ( 0.3837209 0.2215414 0.1910634), wk = 0.0035088 k( 170) = ( 0.3953488 0.2282548 0.1910634), wk = 0.0035088 k( 171) = ( 0.4069767 0.2349681 0.1910634), wk = 0.0035088 k( 172) = ( 0.4186047 0.2416815 0.1910634), wk = 0.0035088 k( 173) = ( 0.4302326 0.2483949 0.1910634), wk = 0.0035088 k( 174) = ( 0.4418605 0.2551083 0.1910634), wk = 0.0035088 k( 175) = ( 0.4534884 0.2618216 0.1910634), wk = 0.0035088 k( 176) = ( 0.4651163 0.2685350 0.1910634), wk = 0.0035088 k( 177) = ( 0.4767442 0.2752484 0.1910634), wk = 0.0035088 k( 178) = ( 0.4883721 0.2819618 0.1910634), wk = 0.0035088 k( 179) = ( 0.5000000 0.2886751 0.1910634), wk = 0.0035088 k( 180) = ( 0.5000000 0.2886751 0.1910634), wk = 0.0035088 k( 181) = ( 0.4933333 0.3002221 0.1910634), wk = 0.0035088 k( 182) = ( 0.4866667 0.3117692 0.1910634), wk = 0.0035088 k( 183) = ( 0.4800000 0.3233162 0.1910634), wk = 0.0035088 k( 184) = ( 0.4733333 0.3348632 0.1910634), wk = 0.0035088 k( 185) = ( 0.4666667 0.3464102 0.1910634), wk = 0.0035088 k( 186) = ( 0.4600000 0.3579572 0.1910634), wk = 0.0035088 k( 187) = ( 0.4533333 0.3695042 0.1910634), wk = 0.0035088 k( 188) = ( 0.4466667 0.3810512 0.1910634), wk = 0.0035088 k( 189) = ( 0.4400000 0.3925982 0.1910634), wk = 0.0035088 k( 190) = ( 0.4333333 0.4041452 0.1910634), wk = 0.0035088 k( 191) = ( 0.4266667 0.4156922 0.1910634), wk = 0.0035088 k( 192) = ( 0.4200000 0.4272392 0.1910634), wk = 0.0035088 k( 193) = ( 0.4133333 0.4387862 0.1910634), wk = 0.0035088 k( 194) = ( 0.4066667 0.4503332 0.1910634), wk = 0.0035088 k( 195) = ( 0.4000000 0.4618802 0.1910634), wk = 0.0035088 k( 196) = ( 0.3933333 0.4734272 0.1910634), wk = 0.0035088 k( 197) = ( 0.3866667 0.4849742 0.1910634), wk = 0.0035088 k( 198) = ( 0.3800000 0.4965212 0.1910634), wk = 0.0035088 k( 199) = ( 0.3733333 0.5080682 0.1910634), wk = 0.0035088 k( 200) = ( 0.3666667 0.5196152 0.1910634), wk = 0.0035088 k( 201) = ( 0.3600000 0.5311622 0.1910634), wk = 0.0035088 k( 202) = ( 0.3533333 0.5427092 0.1910634), wk = 0.0035088 k( 203) = ( 0.3466667 0.5542563 0.1910634), wk = 0.0035088 k( 204) = ( 0.3400000 0.5658033 0.1910634), wk = 0.0035088 k( 205) = ( 0.3333333 0.5773503 0.1910634), wk = 0.0035088 k( 206) = ( 0.3333333 0.5773503 0.1910634), wk = 0.0035088 k( 207) = ( 0.3265306 0.5655676 0.1910634), wk = 0.0035088 k( 208) = ( 0.3197279 0.5537850 0.1910634), wk = 0.0035088 k( 209) = ( 0.3129252 0.5420023 0.1910634), wk = 0.0035088 k( 210) = ( 0.3061224 0.5302196 0.1910634), wk = 0.0035088 k( 211) = ( 0.2993197 0.5184370 0.1910634), wk = 0.0035088 k( 212) = ( 0.2925170 0.5066543 0.1910634), wk = 0.0035088 k( 213) = ( 0.2857143 0.4948717 0.1910634), wk = 0.0035088 k( 214) = ( 0.2789116 0.4830890 0.1910634), wk = 0.0035088 k( 215) = ( 0.2721088 0.4713063 0.1910634), wk = 0.0035088 k( 216) = ( 0.2653061 0.4595237 0.1910634), wk = 0.0035088 k( 217) = ( 0.2585034 0.4477410 0.1910634), wk = 0.0035088 k( 218) = ( 0.2517007 0.4359584 0.1910634), wk = 0.0035088 k( 219) = ( 0.2448980 0.4241757 0.1910634), wk = 0.0035088 k( 220) = ( 0.2380952 0.4123931 0.1910634), wk = 0.0035088 k( 221) = ( 0.2312925 0.4006104 0.1910634), wk = 0.0035088 k( 222) = ( 0.2244898 0.3888277 0.1910634), wk = 0.0035088 k( 223) = ( 0.2176871 0.3770451 0.1910634), wk = 0.0035088 k( 224) = ( 0.2108843 0.3652624 0.1910634), wk = 0.0035088 k( 225) = ( 0.2040816 0.3534798 0.1910634), wk = 0.0035088 k( 226) = ( 0.1972789 0.3416971 0.1910634), wk = 0.0035088 k( 227) = ( 0.1904762 0.3299144 0.1910634), wk = 0.0035088 k( 228) = ( 0.1836735 0.3181318 0.1910634), wk = 0.0035088 k( 229) = ( 0.1768707 0.3063491 0.1910634), wk = 0.0035088 k( 230) = ( 0.1700680 0.2945665 0.1910634), wk = 0.0035088 k( 231) = ( 0.1632653 0.2827838 0.1910634), wk = 0.0035088 k( 232) = ( 0.1564626 0.2710012 0.1910634), wk = 0.0035088 k( 233) = ( 0.1496599 0.2592185 0.1910634), wk = 0.0035088 k( 234) = ( 0.1428571 0.2474358 0.1910634), wk = 0.0035088 k( 235) = ( 0.1360544 0.2356532 0.1910634), wk = 0.0035088 k( 236) = ( 0.1292517 0.2238705 0.1910634), wk = 0.0035088 k( 237) = ( 0.1224490 0.2120879 0.1910634), wk = 0.0035088 k( 238) = ( 0.1156463 0.2003052 0.1910634), wk = 0.0035088 k( 239) = ( 0.1088435 0.1885225 0.1910634), wk = 0.0035088 k( 240) = ( 0.1020408 0.1767399 0.1910634), wk = 0.0035088 k( 241) = ( 0.0952381 0.1649572 0.1910634), wk = 0.0035088 k( 242) = ( 0.0884354 0.1531746 0.1910634), wk = 0.0035088 k( 243) = ( 0.0816327 0.1413919 0.1910634), wk = 0.0035088 k( 244) = ( 0.0748299 0.1296092 0.1910634), wk = 0.0035088 k( 245) = ( 0.0680272 0.1178266 0.1910634), wk = 0.0035088 k( 246) = ( 0.0612245 0.1060439 0.1910634), wk = 0.0035088 k( 247) = ( 0.0544218 0.0942613 0.1910634), wk = 0.0035088 k( 248) = ( 0.0476191 0.0824786 0.1910634), wk = 0.0035088 k( 249) = ( 0.0408163 0.0706960 0.1910634), wk = 0.0035088 k( 250) = ( 0.0340136 0.0589133 0.1910634), wk = 0.0035088 k( 251) = ( 0.0272109 0.0471306 0.1910634), wk = 0.0035088 k( 252) = ( 0.0204082 0.0353480 0.1910634), wk = 0.0035088 k( 253) = ( 0.0136054 0.0235653 0.1910634), wk = 0.0035088 k( 254) = ( 0.0068027 0.0117827 0.1910634), wk = 0.0035088 k( 255) = ( 0.0000000 0.0000000 0.1910634), wk = 0.0035088 k( 256) = ( 0.5000000 0.2886751 0.1910634), wk = 0.0035088 k( 257) = ( 0.5000000 0.2886751 0.1774160), wk = 0.0035088 k( 258) = ( 0.5000000 0.2886751 0.1637686), wk = 0.0035088 k( 259) = ( 0.5000000 0.2886751 0.1501213), wk = 0.0035088 k( 260) = ( 0.5000000 0.2886751 0.1364739), wk = 0.0035088 k( 261) = ( 0.5000000 0.2886751 0.1228265), wk = 0.0035088 k( 262) = ( 0.5000000 0.2886751 0.1091791), wk = 0.0035088 k( 263) = ( 0.5000000 0.2886751 0.0955317), wk = 0.0035088 k( 264) = ( 0.5000000 0.2886751 0.0818843), wk = 0.0035088 k( 265) = ( 0.5000000 0.2886751 0.0682369), wk = 0.0035088 k( 266) = ( 0.5000000 0.2886751 0.0545895), wk = 0.0035088 k( 267) = ( 0.5000000 0.2886751 0.0409422), wk = 0.0035088 k( 268) = ( 0.5000000 0.2886751 0.0272948), wk = 0.0035088 k( 269) = ( 0.5000000 0.2886751 0.0136474), wk = 0.0035088 k( 270) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035088 k( 271) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035088 k( 272) = ( 0.3333333 0.5773503 0.0136474), wk = 0.0035088 k( 273) = ( 0.3333333 0.5773503 0.0272948), wk = 0.0035088 k( 274) = ( 0.3333333 0.5773503 0.0409422), wk = 0.0035088 k( 275) = ( 0.3333333 0.5773503 0.0545895), wk = 0.0035088 k( 276) = ( 0.3333333 0.5773503 0.0682369), wk = 0.0035088 k( 277) = ( 0.3333333 0.5773503 0.0818843), wk = 0.0035088 k( 278) = ( 0.3333333 0.5773503 0.0955317), wk = 0.0035088 k( 279) = ( 0.3333333 0.5773503 0.1091791), wk = 0.0035088 k( 280) = ( 0.3333333 0.5773503 0.1228265), wk = 0.0035088 k( 281) = ( 0.3333333 0.5773503 0.1364739), wk = 0.0035088 k( 282) = ( 0.3333333 0.5773503 0.1501213), wk = 0.0035088 k( 283) = ( 0.3333333 0.5773503 0.1637686), wk = 0.0035088 k( 284) = ( 0.3333333 0.5773503 0.1774160), wk = 0.0035088 k( 285) = ( 0.3333333 0.5773503 0.1910634), wk = 0.0035088 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035088 k( 2) = ( 0.0116279 -0.0000000 0.0000000), wk = 0.0035088 k( 3) = ( 0.0232558 -0.0000000 0.0000000), wk = 0.0035088 k( 4) = ( 0.0348837 0.0000000 0.0000000), wk = 0.0035088 k( 5) = ( 0.0465116 -0.0000000 0.0000000), wk = 0.0035088 k( 6) = ( 0.0581395 -0.0000000 -0.0000000), wk = 0.0035088 k( 7) = ( 0.0697674 0.0000000 0.0000000), wk = 0.0035088 k( 8) = ( 0.0813954 -0.0000000 -0.0000000), wk = 0.0035088 k( 9) = ( 0.0930233 -0.0000000 0.0000000), wk = 0.0035088 k( 10) = ( 0.1046512 -0.0000000 -0.0000000), wk = 0.0035088 k( 11) = ( 0.1162791 -0.0000000 -0.0000000), wk = 0.0035088 k( 12) = ( 0.1279070 0.0000000 -0.0000000), wk = 0.0035088 k( 13) = ( 0.1395349 0.0000000 0.0000000), wk = 0.0035088 k( 14) = ( 0.1511628 0.0000000 0.0000000), wk = 0.0035088 k( 15) = ( 0.1627907 -0.0000000 -0.0000000), wk = 0.0035088 k( 16) = ( 0.1744186 -0.0000000 0.0000000), wk = 0.0035088 k( 17) = ( 0.1860465 -0.0000000 0.0000000), wk = 0.0035088 k( 18) = ( 0.1976744 0.0000000 0.0000000), wk = 0.0035088 k( 19) = ( 0.2093023 -0.0000000 -0.0000000), wk = 0.0035088 k( 20) = ( 0.2209302 0.0000000 0.0000000), wk = 0.0035088 k( 21) = ( 0.2325581 -0.0000000 -0.0000000), wk = 0.0035088 k( 22) = ( 0.2441860 -0.0000000 -0.0000000), wk = 0.0035088 k( 23) = ( 0.2558140 0.0000000 0.0000000), wk = 0.0035088 k( 24) = ( 0.2674419 0.0000000 -0.0000000), wk = 0.0035088 k( 25) = ( 0.2790698 -0.0000000 0.0000000), wk = 0.0035088 k( 26) = ( 0.2906977 -0.0000000 -0.0000000), wk = 0.0035088 k( 27) = ( 0.3023256 0.0000000 0.0000000), wk = 0.0035088 k( 28) = ( 0.3139535 0.0000000 -0.0000000), wk = 0.0035088 k( 29) = ( 0.3255814 -0.0000000 -0.0000000), wk = 0.0035088 k( 30) = ( 0.3372093 -0.0000000 0.0000000), wk = 0.0035088 k( 31) = ( 0.3488372 -0.0000000 0.0000000), wk = 0.0035088 k( 32) = ( 0.3604651 0.0000000 0.0000000), wk = 0.0035088 k( 33) = ( 0.3720930 -0.0000000 0.0000000), wk = 0.0035088 k( 34) = ( 0.3837209 0.0000000 -0.0000000), wk = 0.0035088 k( 35) = ( 0.3953488 0.0000000 0.0000000), wk = 0.0035088 k( 36) = ( 0.4069767 0.0000000 0.0000000), wk = 0.0035088 k( 37) = ( 0.4186047 0.0000000 0.0000000), wk = 0.0035088 k( 38) = ( 0.4302326 -0.0000000 0.0000000), wk = 0.0035088 k( 39) = ( 0.4418605 0.0000000 0.0000000), wk = 0.0035088 k( 40) = ( 0.4534884 -0.0000000 -0.0000000), wk = 0.0035088 k( 41) = ( 0.4651163 -0.0000000 -0.0000000), wk = 0.0035088 k( 42) = ( 0.4767442 -0.0000000 -0.0000000), wk = 0.0035088 k( 43) = ( 0.4883721 -0.0000000 -0.0000000), wk = 0.0035088 k( 44) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0035088 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0035088 k( 46) = ( 0.4933333 0.0133333 0.0000000), wk = 0.0035088 k( 47) = ( 0.4866667 0.0266667 -0.0000000), wk = 0.0035088 k( 48) = ( 0.4800000 0.0400000 0.0000000), wk = 0.0035088 k( 49) = ( 0.4733333 0.0533333 -0.0000000), wk = 0.0035088 k( 50) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0035088 k( 51) = ( 0.4600000 0.0800000 0.0000000), wk = 0.0035088 k( 52) = ( 0.4533333 0.0933333 -0.0000000), wk = 0.0035088 k( 53) = ( 0.4466667 0.1066667 0.0000000), wk = 0.0035088 k( 54) = ( 0.4400000 0.1200000 0.0000000), wk = 0.0035088 k( 55) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0035088 k( 56) = ( 0.4266667 0.1466667 0.0000000), wk = 0.0035088 k( 57) = ( 0.4200000 0.1600000 0.0000000), wk = 0.0035088 k( 58) = ( 0.4133333 0.1733333 -0.0000000), wk = 0.0035088 k( 59) = ( 0.4066667 0.1866667 0.0000000), wk = 0.0035088 k( 60) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0035088 k( 61) = ( 0.3933333 0.2133333 -0.0000000), wk = 0.0035088 k( 62) = ( 0.3866667 0.2266667 0.0000000), wk = 0.0035088 k( 63) = ( 0.3800000 0.2400000 -0.0000000), wk = 0.0035088 k( 64) = ( 0.3733333 0.2533333 -0.0000000), wk = 0.0035088 k( 65) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0035088 k( 66) = ( 0.3600000 0.2800000 -0.0000000), wk = 0.0035088 k( 67) = ( 0.3533333 0.2933333 -0.0000000), wk = 0.0035088 k( 68) = ( 0.3466667 0.3066667 -0.0000000), wk = 0.0035088 k( 69) = ( 0.3400000 0.3200000 -0.0000000), wk = 0.0035088 k( 70) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0035088 k( 71) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0035088 k( 72) = ( 0.3265306 0.3265306 -0.0000000), wk = 0.0035088 k( 73) = ( 0.3197279 0.3197279 -0.0000000), wk = 0.0035088 k( 74) = ( 0.3129252 0.3129252 -0.0000000), wk = 0.0035088 k( 75) = ( 0.3061224 0.3061225 0.0000000), wk = 0.0035088 k( 76) = ( 0.2993197 0.2993197 0.0000000), wk = 0.0035088 k( 77) = ( 0.2925170 0.2925170 -0.0000000), wk = 0.0035088 k( 78) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0035088 k( 79) = ( 0.2789116 0.2789116 0.0000000), wk = 0.0035088 k( 80) = ( 0.2721088 0.2721088 0.0000000), wk = 0.0035088 k( 81) = ( 0.2653061 0.2653061 -0.0000000), wk = 0.0035088 k( 82) = ( 0.2585034 0.2585034 0.0000000), wk = 0.0035088 k( 83) = ( 0.2517007 0.2517007 0.0000000), wk = 0.0035088 k( 84) = ( 0.2448980 0.2448980 0.0000000), wk = 0.0035088 k( 85) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0035088 k( 86) = ( 0.2312925 0.2312925 0.0000000), wk = 0.0035088 k( 87) = ( 0.2244898 0.2244898 0.0000000), wk = 0.0035088 k( 88) = ( 0.2176871 0.2176871 0.0000000), wk = 0.0035088 k( 89) = ( 0.2108843 0.2108844 -0.0000000), wk = 0.0035088 k( 90) = ( 0.2040816 0.2040816 -0.0000000), wk = 0.0035088 k( 91) = ( 0.1972789 0.1972789 -0.0000000), wk = 0.0035088 k( 92) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0035088 k( 93) = ( 0.1836735 0.1836735 -0.0000000), wk = 0.0035088 k( 94) = ( 0.1768707 0.1768707 0.0000000), wk = 0.0035088 k( 95) = ( 0.1700680 0.1700680 0.0000000), wk = 0.0035088 k( 96) = ( 0.1632653 0.1632653 0.0000000), wk = 0.0035088 k( 97) = ( 0.1564626 0.1564626 -0.0000000), wk = 0.0035088 k( 98) = ( 0.1496599 0.1496599 0.0000000), wk = 0.0035088 k( 99) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0035088 k( 100) = ( 0.1360544 0.1360544 0.0000000), wk = 0.0035088 k( 101) = ( 0.1292517 0.1292517 0.0000000), wk = 0.0035088 k( 102) = ( 0.1224490 0.1224490 0.0000000), wk = 0.0035088 k( 103) = ( 0.1156463 0.1156463 0.0000000), wk = 0.0035088 k( 104) = ( 0.1088435 0.1088435 0.0000000), wk = 0.0035088 k( 105) = ( 0.1020408 0.1020408 -0.0000000), wk = 0.0035088 k( 106) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0035088 k( 107) = ( 0.0884354 0.0884354 -0.0000000), wk = 0.0035088 k( 108) = ( 0.0816327 0.0816327 0.0000000), wk = 0.0035088 k( 109) = ( 0.0748299 0.0748299 0.0000000), wk = 0.0035088 k( 110) = ( 0.0680272 0.0680272 0.0000000), wk = 0.0035088 k( 111) = ( 0.0612245 0.0612245 0.0000000), wk = 0.0035088 k( 112) = ( 0.0544218 0.0544218 0.0000000), wk = 0.0035088 k( 113) = ( 0.0476191 0.0476190 -0.0000000), wk = 0.0035088 k( 114) = ( 0.0408163 0.0408163 0.0000000), wk = 0.0035088 k( 115) = ( 0.0340136 0.0340136 -0.0000000), wk = 0.0035088 k( 116) = ( 0.0272109 0.0272109 -0.0000000), wk = 0.0035088 k( 117) = ( 0.0204082 0.0204082 -0.0000000), wk = 0.0035088 k( 118) = ( 0.0136054 0.0136054 -0.0000000), wk = 0.0035088 k( 119) = ( 0.0068027 0.0068027 -0.0000000), wk = 0.0035088 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035088 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035088 k( 122) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0035088 k( 123) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0035088 k( 124) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0035088 k( 125) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0035088 k( 126) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0035088 k( 127) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0035088 k( 128) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0035088 k( 129) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0035088 k( 130) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0035088 k( 131) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0035088 k( 132) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0035088 k( 133) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0035088 k( 134) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0035088 k( 135) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035088 k( 136) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035088 k( 137) = ( 0.0116279 -0.0000000 0.5000000), wk = 0.0035088 k( 138) = ( 0.0232558 -0.0000000 0.5000000), wk = 0.0035088 k( 139) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0035088 k( 140) = ( 0.0465116 -0.0000000 0.5000000), wk = 0.0035088 k( 141) = ( 0.0581395 -0.0000000 0.5000000), wk = 0.0035088 k( 142) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0035088 k( 143) = ( 0.0813954 -0.0000000 0.5000000), wk = 0.0035088 k( 144) = ( 0.0930233 -0.0000000 0.5000000), wk = 0.0035088 k( 145) = ( 0.1046512 -0.0000000 0.5000000), wk = 0.0035088 k( 146) = ( 0.1162791 -0.0000000 0.5000000), wk = 0.0035088 k( 147) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0035088 k( 148) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0035088 k( 149) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0035088 k( 150) = ( 0.1627907 -0.0000000 0.5000000), wk = 0.0035088 k( 151) = ( 0.1744186 -0.0000000 0.5000000), wk = 0.0035088 k( 152) = ( 0.1860465 -0.0000000 0.5000000), wk = 0.0035088 k( 153) = ( 0.1976744 0.0000000 0.5000000), wk = 0.0035088 k( 154) = ( 0.2093023 -0.0000000 0.5000000), wk = 0.0035088 k( 155) = ( 0.2209302 0.0000000 0.5000000), wk = 0.0035088 k( 156) = ( 0.2325581 -0.0000000 0.5000000), wk = 0.0035088 k( 157) = ( 0.2441860 -0.0000000 0.5000000), wk = 0.0035088 k( 158) = ( 0.2558140 0.0000000 0.5000000), wk = 0.0035088 k( 159) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0035088 k( 160) = ( 0.2790698 -0.0000000 0.5000000), wk = 0.0035088 k( 161) = ( 0.2906977 -0.0000000 0.5000000), wk = 0.0035088 k( 162) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0035088 k( 163) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0035088 k( 164) = ( 0.3255814 -0.0000000 0.5000000), wk = 0.0035088 k( 165) = ( 0.3372093 -0.0000000 0.5000000), wk = 0.0035088 k( 166) = ( 0.3488372 -0.0000000 0.5000000), wk = 0.0035088 k( 167) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0035088 k( 168) = ( 0.3720930 -0.0000000 0.5000000), wk = 0.0035088 k( 169) = ( 0.3837209 0.0000000 0.5000000), wk = 0.0035088 k( 170) = ( 0.3953488 0.0000000 0.5000000), wk = 0.0035088 k( 171) = ( 0.4069767 0.0000000 0.5000000), wk = 0.0035088 k( 172) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0035088 k( 173) = ( 0.4302326 -0.0000000 0.5000000), wk = 0.0035088 k( 174) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0035088 k( 175) = ( 0.4534884 -0.0000000 0.5000000), wk = 0.0035088 k( 176) = ( 0.4651163 -0.0000000 0.5000000), wk = 0.0035088 k( 177) = ( 0.4767442 -0.0000000 0.5000000), wk = 0.0035088 k( 178) = ( 0.4883721 -0.0000000 0.5000000), wk = 0.0035088 k( 179) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035088 k( 180) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035088 k( 181) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0035088 k( 182) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0035088 k( 183) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0035088 k( 184) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0035088 k( 185) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0035088 k( 186) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0035088 k( 187) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0035088 k( 188) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0035088 k( 189) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0035088 k( 190) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0035088 k( 191) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0035088 k( 192) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0035088 k( 193) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0035088 k( 194) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0035088 k( 195) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0035088 k( 196) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0035088 k( 197) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0035088 k( 198) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0035088 k( 199) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0035088 k( 200) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0035088 k( 201) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0035088 k( 202) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0035088 k( 203) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0035088 k( 204) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0035088 k( 205) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035088 k( 206) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035088 k( 207) = ( 0.3265306 0.3265306 0.5000000), wk = 0.0035088 k( 208) = ( 0.3197279 0.3197279 0.5000000), wk = 0.0035088 k( 209) = ( 0.3129252 0.3129252 0.5000000), wk = 0.0035088 k( 210) = ( 0.3061224 0.3061225 0.5000000), wk = 0.0035088 k( 211) = ( 0.2993197 0.2993197 0.5000000), wk = 0.0035088 k( 212) = ( 0.2925170 0.2925170 0.5000000), wk = 0.0035088 k( 213) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0035088 k( 214) = ( 0.2789116 0.2789116 0.5000000), wk = 0.0035088 k( 215) = ( 0.2721088 0.2721088 0.5000000), wk = 0.0035088 k( 216) = ( 0.2653061 0.2653061 0.5000000), wk = 0.0035088 k( 217) = ( 0.2585034 0.2585034 0.5000000), wk = 0.0035088 k( 218) = ( 0.2517007 0.2517007 0.5000000), wk = 0.0035088 k( 219) = ( 0.2448980 0.2448980 0.5000000), wk = 0.0035088 k( 220) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0035088 k( 221) = ( 0.2312925 0.2312925 0.5000000), wk = 0.0035088 k( 222) = ( 0.2244898 0.2244898 0.5000000), wk = 0.0035088 k( 223) = ( 0.2176871 0.2176871 0.5000000), wk = 0.0035088 k( 224) = ( 0.2108843 0.2108844 0.5000000), wk = 0.0035088 k( 225) = ( 0.2040816 0.2040816 0.5000000), wk = 0.0035088 k( 226) = ( 0.1972789 0.1972789 0.5000000), wk = 0.0035088 k( 227) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0035088 k( 228) = ( 0.1836735 0.1836735 0.5000000), wk = 0.0035088 k( 229) = ( 0.1768707 0.1768707 0.5000000), wk = 0.0035088 k( 230) = ( 0.1700680 0.1700680 0.5000000), wk = 0.0035088 k( 231) = ( 0.1632653 0.1632653 0.5000000), wk = 0.0035088 k( 232) = ( 0.1564626 0.1564626 0.5000000), wk = 0.0035088 k( 233) = ( 0.1496599 0.1496599 0.5000000), wk = 0.0035088 k( 234) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0035088 k( 235) = ( 0.1360544 0.1360544 0.5000000), wk = 0.0035088 k( 236) = ( 0.1292517 0.1292517 0.5000000), wk = 0.0035088 k( 237) = ( 0.1224490 0.1224490 0.5000000), wk = 0.0035088 k( 238) = ( 0.1156463 0.1156463 0.5000000), wk = 0.0035088 k( 239) = ( 0.1088435 0.1088435 0.5000000), wk = 0.0035088 k( 240) = ( 0.1020408 0.1020408 0.5000000), wk = 0.0035088 k( 241) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0035088 k( 242) = ( 0.0884354 0.0884354 0.5000000), wk = 0.0035088 k( 243) = ( 0.0816327 0.0816327 0.5000000), wk = 0.0035088 k( 244) = ( 0.0748299 0.0748299 0.5000000), wk = 0.0035088 k( 245) = ( 0.0680272 0.0680272 0.5000000), wk = 0.0035088 k( 246) = ( 0.0612245 0.0612245 0.5000000), wk = 0.0035088 k( 247) = ( 0.0544218 0.0544218 0.5000000), wk = 0.0035088 k( 248) = ( 0.0476191 0.0476190 0.5000000), wk = 0.0035088 k( 249) = ( 0.0408163 0.0408163 0.5000000), wk = 0.0035088 k( 250) = ( 0.0340136 0.0340136 0.5000000), wk = 0.0035088 k( 251) = ( 0.0272109 0.0272109 0.5000000), wk = 0.0035088 k( 252) = ( 0.0204082 0.0204082 0.5000000), wk = 0.0035088 k( 253) = ( 0.0136054 0.0136054 0.5000000), wk = 0.0035088 k( 254) = ( 0.0068027 0.0068027 0.5000000), wk = 0.0035088 k( 255) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035088 k( 256) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035088 k( 257) = ( 0.5000000 0.0000000 0.4642857), wk = 0.0035088 k( 258) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0035088 k( 259) = ( 0.5000000 0.0000000 0.3928571), wk = 0.0035088 k( 260) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0035088 k( 261) = ( 0.5000000 0.0000000 0.3214286), wk = 0.0035088 k( 262) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0035088 k( 263) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0035088 k( 264) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0035088 k( 265) = ( 0.5000000 0.0000000 0.1785714), wk = 0.0035088 k( 266) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0035088 k( 267) = ( 0.5000000 0.0000000 0.1071429), wk = 0.0035088 k( 268) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0035088 k( 269) = ( 0.5000000 0.0000000 0.0357143), wk = 0.0035088 k( 270) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0035088 k( 271) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0035088 k( 272) = ( 0.3333333 0.3333333 0.0357143), wk = 0.0035088 k( 273) = ( 0.3333333 0.3333333 0.0714286), wk = 0.0035088 k( 274) = ( 0.3333333 0.3333333 0.1071429), wk = 0.0035088 k( 275) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0035088 k( 276) = ( 0.3333333 0.3333333 0.1785714), wk = 0.0035088 k( 277) = ( 0.3333333 0.3333333 0.2142857), wk = 0.0035088 k( 278) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0035088 k( 279) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0035088 k( 280) = ( 0.3333333 0.3333333 0.3214286), wk = 0.0035088 k( 281) = ( 0.3333333 0.3333333 0.3571429), wk = 0.0035088 k( 282) = ( 0.3333333 0.3333333 0.3928571), wk = 0.0035088 k( 283) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0035088 k( 284) = ( 0.3333333 0.3333333 0.4642857), wk = 0.0035088 k( 285) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035088 Dense grid: 77211 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 23069 G-vectors FFT dimensions: ( 27, 27, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 168, 18) NL pseudopotentials 0.09 Mb ( 84, 68) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2144) G-vector shells 0.01 Mb ( 991) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 168, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.04 Mb ( 68, 2, 18) The potential is recalculated from file : ./Sb.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.4 secs Computing kpt #: 3 total cpu time spent up to now is 1.5 secs Computing kpt #: 4 total cpu time spent up to now is 1.6 secs Computing kpt #: 5 total cpu time spent up to now is 1.7 secs Computing kpt #: 6 total cpu time spent up to now is 1.7 secs Computing kpt #: 7 total cpu time spent up to now is 1.8 secs Computing kpt #: 8 total cpu time spent up to now is 1.9 secs Computing kpt #: 9 total cpu time spent up to now is 2.0 secs Computing kpt #: 10 total cpu time spent up to now is 2.1 secs Computing kpt #: 11 total cpu time spent up to now is 2.2 secs Computing kpt #: 12 total cpu time spent up to now is 2.2 secs Computing kpt #: 13 total cpu time spent up to now is 2.3 secs Computing kpt #: 14 total cpu time spent up to now is 2.4 secs Computing kpt #: 15 total cpu time spent up to now is 2.5 secs Computing kpt #: 16 total cpu time spent up to now is 2.6 secs Computing kpt #: 17 total cpu time spent up to now is 2.7 secs Computing kpt #: 18 total cpu time spent up to now is 2.7 secs Computing kpt #: 19 total cpu time spent up to now is 2.8 secs Computing kpt #: 20 total cpu time spent up to now is 2.9 secs Computing kpt #: 21 total cpu time spent up to now is 3.0 secs Computing kpt #: 22 total cpu time spent up to now is 3.1 secs Computing kpt #: 23 total cpu time spent up to now is 3.1 secs Computing kpt #: 24 total cpu time spent up to now is 3.2 secs Computing kpt #: 25 total cpu time spent up to now is 3.3 secs Computing kpt #: 26 total cpu time spent up to now is 3.4 secs Computing kpt #: 27 total cpu time spent up to now is 3.5 secs Computing kpt #: 28 total cpu time spent up to now is 3.6 secs Computing kpt #: 29 total cpu time spent up to now is 3.7 secs Computing kpt #: 30 total cpu time spent up to now is 3.8 secs Computing kpt #: 31 total cpu time spent up to now is 4.0 secs Computing kpt #: 32 total cpu time spent up to now is 4.1 secs Computing kpt #: 33 total cpu time spent up to now is 4.3 secs Computing kpt #: 34 total cpu time spent up to now is 4.4 secs Computing kpt #: 35 total cpu time spent up to now is 4.9 secs Computing kpt #: 36 total cpu time spent up to now is 5.0 secs Computing kpt #: 37 total cpu time spent up to now is 5.2 secs Computing kpt #: 38 total cpu time spent up to now is 5.3 secs Computing kpt #: 39 total cpu time spent up to now is 5.5 secs Computing kpt #: 40 total cpu time spent up to now is 5.6 secs Computing kpt #: 41 total cpu time spent up to now is 5.7 secs Computing kpt #: 42 total cpu time spent up to now is 5.8 secs Computing kpt #: 43 total cpu time spent up to now is 6.0 secs Computing kpt #: 44 total cpu time spent up to now is 6.1 secs Computing kpt #: 45 total cpu time spent up to now is 6.2 secs Computing kpt #: 46 total cpu time spent up to now is 6.3 secs Computing kpt #: 47 total cpu time spent up to now is 6.4 secs Computing kpt #: 48 total cpu time spent up to now is 6.5 secs Computing kpt #: 49 total cpu time spent up to now is 6.7 secs Computing kpt #: 50 total cpu time spent up to now is 6.8 secs Computing kpt #: 51 total cpu time spent up to now is 6.9 secs Computing kpt #: 52 total cpu time spent up to now is 7.0 secs Computing kpt #: 53 total cpu time spent up to now is 7.1 secs Computing kpt #: 54 total cpu time spent up to now is 7.2 secs Computing kpt #: 55 total cpu time spent up to now is 7.3 secs Computing kpt #: 56 total cpu time spent up to now is 7.4 secs Computing kpt #: 57 total cpu time spent up to now is 7.5 secs Computing kpt #: 58 total cpu time spent up to now is 7.6 secs Computing kpt #: 59 total cpu time spent up to now is 7.7 secs Computing kpt #: 60 total cpu time spent up to now is 7.8 secs Computing kpt #: 61 total cpu time spent up to now is 8.0 secs Computing kpt #: 62 total cpu time spent up to now is 8.1 secs Computing kpt #: 63 total cpu time spent up to now is 8.2 secs Computing kpt #: 64 total cpu time spent up to now is 8.3 secs Computing kpt #: 65 total cpu time spent up to now is 8.4 secs Computing kpt #: 66 total cpu time spent up to now is 8.5 secs Computing kpt #: 67 total cpu time spent up to now is 8.7 secs Computing kpt #: 68 total cpu time spent up to now is 8.8 secs Computing kpt #: 69 total cpu time spent up to now is 8.9 secs Computing kpt #: 70 total cpu time spent up to now is 9.0 secs Computing kpt #: 71 total cpu time spent up to now is 9.2 secs Computing kpt #: 72 total cpu time spent up to now is 9.3 secs Computing kpt #: 73 total cpu time spent up to now is 9.4 secs Computing kpt #: 74 total cpu time spent up to now is 9.5 secs Computing kpt #: 75 total cpu time spent up to now is 9.7 secs Computing kpt #: 76 total cpu time spent up to now is 9.8 secs Computing kpt #: 77 total cpu time spent up to now is 9.9 secs Computing kpt #: 78 total cpu time spent up to now is 10.0 secs Computing kpt #: 79 total cpu time spent up to now is 10.1 secs Computing kpt #: 80 total cpu time spent up to now is 10.2 secs Computing kpt #: 81 total cpu time spent up to now is 10.3 secs Computing kpt #: 82 total cpu time spent up to now is 10.4 secs Computing kpt #: 83 total cpu time spent up to now is 10.5 secs Computing kpt #: 84 total cpu time spent up to now is 10.6 secs Computing kpt #: 85 total cpu time spent up to now is 10.8 secs Computing kpt #: 86 total cpu time spent up to now is 10.9 secs Computing kpt #: 87 total cpu time spent up to now is 11.1 secs Computing kpt #: 88 total cpu time spent up to now is 11.2 secs Computing kpt #: 89 total cpu time spent up to now is 11.4 secs Computing kpt #: 90 total cpu time spent up to now is 11.5 secs Computing kpt #: 91 total cpu time spent up to now is 11.6 secs Computing kpt #: 92 total cpu time spent up to now is 11.7 secs Computing kpt #: 93 total cpu time spent up to now is 11.8 secs Computing kpt #: 94 total cpu time spent up to now is 11.9 secs Computing kpt #: 95 total cpu time spent up to now is 12.0 secs Computing kpt #: 96 total cpu time spent up to now is 12.1 secs Computing kpt #: 97 total cpu time spent up to now is 12.2 secs Computing kpt #: 98 total cpu time spent up to now is 12.2 secs Computing kpt #: 99 total cpu time spent up to now is 12.3 secs Computing kpt #: 100 total cpu time spent up to now is 12.4 secs Computing kpt #: 101 total cpu time spent up to now is 12.5 secs Computing kpt #: 102 total cpu time spent up to now is 12.6 secs Computing kpt #: 103 total cpu time spent up to now is 12.6 secs Computing kpt #: 104 total cpu time spent up to now is 12.7 secs Computing kpt #: 105 total cpu time spent up to now is 12.8 secs Computing kpt #: 106 total cpu time spent up to now is 12.9 secs Computing kpt #: 107 total cpu time spent up to now is 13.0 secs Computing kpt #: 108 total cpu time spent up to now is 13.1 secs Computing kpt #: 109 total cpu time spent up to now is 13.1 secs Computing kpt #: 110 total cpu time spent up to now is 13.5 secs Computing kpt #: 111 total cpu time spent up to now is 13.5 secs Computing kpt #: 112 total cpu time spent up to now is 13.6 secs Computing kpt #: 113 total cpu time spent up to now is 13.7 secs Computing kpt #: 114 total cpu time spent up to now is 13.8 secs Computing kpt #: 115 total cpu time spent up to now is 13.9 secs Computing kpt #: 116 total cpu time spent up to now is 14.0 secs Computing kpt #: 117 total cpu time spent up to now is 14.0 secs Computing kpt #: 118 total cpu time spent up to now is 14.1 secs Computing kpt #: 119 total cpu time spent up to now is 14.2 secs Computing kpt #: 120 total cpu time spent up to now is 14.3 secs Computing kpt #: 121 total cpu time spent up to now is 14.4 secs Computing kpt #: 122 total cpu time spent up to now is 14.5 secs Computing kpt #: 123 total cpu time spent up to now is 14.6 secs Computing kpt #: 124 total cpu time spent up to now is 14.6 secs Computing kpt #: 125 total cpu time spent up to now is 14.7 secs Computing kpt #: 126 total cpu time spent up to now is 14.8 secs Computing kpt #: 127 total cpu time spent up to now is 14.9 secs Computing kpt #: 128 total cpu time spent up to now is 15.0 secs Computing kpt #: 129 total cpu time spent up to now is 15.1 secs Computing kpt #: 130 total cpu time spent up to now is 15.1 secs Computing kpt #: 131 total cpu time spent up to now is 15.2 secs Computing kpt #: 132 total cpu time spent up to now is 15.3 secs Computing kpt #: 133 total cpu time spent up to now is 15.4 secs Computing kpt #: 134 total cpu time spent up to now is 15.5 secs Computing kpt #: 135 total cpu time spent up to now is 15.6 secs Computing kpt #: 136 total cpu time spent up to now is 15.7 secs Computing kpt #: 137 total cpu time spent up to now is 15.7 secs Computing kpt #: 138 total cpu time spent up to now is 15.8 secs Computing kpt #: 139 total cpu time spent up to now is 15.9 secs Computing kpt #: 140 total cpu time spent up to now is 16.0 secs Computing kpt #: 141 total cpu time spent up to now is 16.1 secs Computing kpt #: 142 total cpu time spent up to now is 16.2 secs Computing kpt #: 143 total cpu time spent up to now is 16.3 secs Computing kpt #: 144 total cpu time spent up to now is 16.3 secs Computing kpt #: 145 total cpu time spent up to now is 16.4 secs Computing kpt #: 146 total cpu time spent up to now is 16.5 secs Computing kpt #: 147 total cpu time spent up to now is 16.6 secs Computing kpt #: 148 total cpu time spent up to now is 16.7 secs Computing kpt #: 149 total cpu time spent up to now is 16.8 secs Computing kpt #: 150 total cpu time spent up to now is 16.8 secs Computing kpt #: 151 total cpu time spent up to now is 16.9 secs Computing kpt #: 152 total cpu time spent up to now is 17.0 secs Computing kpt #: 153 total cpu time spent up to now is 17.1 secs Computing kpt #: 154 total cpu time spent up to now is 17.2 secs Computing kpt #: 155 total cpu time spent up to now is 17.3 secs Computing kpt #: 156 total cpu time spent up to now is 17.4 secs Computing kpt #: 157 total cpu time spent up to now is 17.4 secs Computing kpt #: 158 total cpu time spent up to now is 17.5 secs Computing kpt #: 159 total cpu time spent up to now is 17.6 secs Computing kpt #: 160 total cpu time spent up to now is 17.7 secs Computing kpt #: 161 total cpu time spent up to now is 17.8 secs Computing kpt #: 162 total cpu time spent up to now is 18.0 secs Computing kpt #: 163 total cpu time spent up to now is 18.1 secs Computing kpt #: 164 total cpu time spent up to now is 18.2 secs Computing kpt #: 165 total cpu time spent up to now is 18.3 secs Computing kpt #: 166 total cpu time spent up to now is 18.4 secs Computing kpt #: 167 total cpu time spent up to now is 18.5 secs Computing kpt #: 168 total cpu time spent up to now is 18.6 secs Computing kpt #: 169 total cpu time spent up to now is 18.7 secs Computing kpt #: 170 total cpu time spent up to now is 18.8 secs Computing kpt #: 171 total cpu time spent up to now is 18.9 secs Computing kpt #: 172 total cpu time spent up to now is 19.0 secs Computing kpt #: 173 total cpu time spent up to now is 19.1 secs Computing kpt #: 174 total cpu time spent up to now is 19.2 secs Computing kpt #: 175 total cpu time spent up to now is 19.3 secs Computing kpt #: 176 total cpu time spent up to now is 19.4 secs Computing kpt #: 177 total cpu time spent up to now is 19.5 secs Computing kpt #: 178 total cpu time spent up to now is 19.6 secs Computing kpt #: 179 total cpu time spent up to now is 19.7 secs Computing kpt #: 180 total cpu time spent up to now is 19.9 secs Computing kpt #: 181 total cpu time spent up to now is 20.0 secs Computing kpt #: 182 total cpu time spent up to now is 20.1 secs Computing kpt #: 183 total cpu time spent up to now is 20.2 secs Computing kpt #: 184 total cpu time spent up to now is 20.3 secs Computing kpt #: 185 total cpu time spent up to now is 20.5 secs Computing kpt #: 186 total cpu time spent up to now is 20.6 secs Computing kpt #: 187 total cpu time spent up to now is 20.7 secs Computing kpt #: 188 total cpu time spent up to now is 20.8 secs Computing kpt #: 189 total cpu time spent up to now is 21.0 secs Computing kpt #: 190 total cpu time spent up to now is 21.1 secs Computing kpt #: 191 total cpu time spent up to now is 21.3 secs Computing kpt #: 192 total cpu time spent up to now is 21.4 secs Computing kpt #: 193 total cpu time spent up to now is 21.6 secs Computing kpt #: 194 total cpu time spent up to now is 21.8 secs Computing kpt #: 195 total cpu time spent up to now is 22.0 secs Computing kpt #: 196 total cpu time spent up to now is 22.1 secs Computing kpt #: 197 total cpu time spent up to now is 22.2 secs Computing kpt #: 198 total cpu time spent up to now is 22.4 secs Computing kpt #: 199 total cpu time spent up to now is 22.6 secs Computing kpt #: 200 total cpu time spent up to now is 22.8 secs Computing kpt #: 201 total cpu time spent up to now is 22.9 secs Computing kpt #: 202 total cpu time spent up to now is 23.1 secs Computing kpt #: 203 total cpu time spent up to now is 23.3 secs Computing kpt #: 204 total cpu time spent up to now is 23.5 secs Computing kpt #: 205 total cpu time spent up to now is 23.7 secs Computing kpt #: 206 total cpu time spent up to now is 23.9 secs Computing kpt #: 207 total cpu time spent up to now is 24.2 secs Computing kpt #: 208 total cpu time spent up to now is 24.4 secs Computing kpt #: 209 total cpu time spent up to now is 24.5 secs Computing kpt #: 210 total cpu time spent up to now is 24.7 secs Computing kpt #: 211 total cpu time spent up to now is 24.8 secs Computing kpt #: 212 total cpu time spent up to now is 25.0 secs Computing kpt #: 213 total cpu time spent up to now is 25.1 secs Computing kpt #: 214 total cpu time spent up to now is 25.3 secs Computing kpt #: 215 total cpu time spent up to now is 25.4 secs Computing kpt #: 216 total cpu time spent up to now is 25.6 secs Computing kpt #: 217 total cpu time spent up to now is 25.7 secs Computing kpt #: 218 total cpu time spent up to now is 25.9 secs Computing kpt #: 219 total cpu time spent up to now is 26.1 secs Computing kpt #: 220 total cpu time spent up to now is 26.3 secs Computing kpt #: 221 total cpu time spent up to now is 26.4 secs Computing kpt #: 222 total cpu time spent up to now is 26.6 secs Computing kpt #: 223 total cpu time spent up to now is 26.8 secs Computing kpt #: 224 total cpu time spent up to now is 26.9 secs Computing kpt #: 225 total cpu time spent up to now is 27.0 secs Computing kpt #: 226 total cpu time spent up to now is 27.1 secs Computing kpt #: 227 total cpu time spent up to now is 27.2 secs Computing kpt #: 228 total cpu time spent up to now is 27.4 secs Computing kpt #: 229 total cpu time spent up to now is 27.6 secs Computing kpt #: 230 total cpu time spent up to now is 27.7 secs Computing kpt #: 231 total cpu time spent up to now is 27.8 secs Computing kpt #: 232 total cpu time spent up to now is 27.9 secs Computing kpt #: 233 total cpu time spent up to now is 28.0 secs Computing kpt #: 234 total cpu time spent up to now is 28.1 secs Computing kpt #: 235 total cpu time spent up to now is 28.2 secs Computing kpt #: 236 total cpu time spent up to now is 28.2 secs Computing kpt #: 237 total cpu time spent up to now is 28.3 secs Computing kpt #: 238 total cpu time spent up to now is 28.4 secs Computing kpt #: 239 total cpu time spent up to now is 28.5 secs Computing kpt #: 240 total cpu time spent up to now is 28.6 secs Computing kpt #: 241 total cpu time spent up to now is 28.7 secs Computing kpt #: 242 total cpu time spent up to now is 28.7 secs Computing kpt #: 243 total cpu time spent up to now is 28.8 secs Computing kpt #: 244 total cpu time spent up to now is 28.9 secs Computing kpt #: 245 total cpu time spent up to now is 29.0 secs Computing kpt #: 246 total cpu time spent up to now is 29.1 secs Computing kpt #: 247 total cpu time spent up to now is 29.2 secs Computing kpt #: 248 total cpu time spent up to now is 29.2 secs Computing kpt #: 249 total cpu time spent up to now is 29.3 secs Computing kpt #: 250 total cpu time spent up to now is 29.4 secs Computing kpt #: 251 total cpu time spent up to now is 29.5 secs Computing kpt #: 252 total cpu time spent up to now is 29.6 secs Computing kpt #: 253 total cpu time spent up to now is 29.7 secs Computing kpt #: 254 total cpu time spent up to now is 29.8 secs Computing kpt #: 255 total cpu time spent up to now is 29.8 secs Computing kpt #: 256 total cpu time spent up to now is 30.0 secs Computing kpt #: 257 total cpu time spent up to now is 30.1 secs Computing kpt #: 258 total cpu time spent up to now is 30.3 secs Computing kpt #: 259 total cpu time spent up to now is 30.5 secs Computing kpt #: 260 total cpu time spent up to now is 30.6 secs Computing kpt #: 261 total cpu time spent up to now is 30.8 secs Computing kpt #: 262 total cpu time spent up to now is 30.9 secs Computing kpt #: 263 total cpu time spent up to now is 31.0 secs Computing kpt #: 264 total cpu time spent up to now is 31.1 secs Computing kpt #: 265 total cpu time spent up to now is 31.3 secs Computing kpt #: 266 total cpu time spent up to now is 31.4 secs Computing kpt #: 267 total cpu time spent up to now is 31.5 secs Computing kpt #: 268 total cpu time spent up to now is 31.6 secs Computing kpt #: 269 total cpu time spent up to now is 31.7 secs Computing kpt #: 270 total cpu time spent up to now is 31.8 secs Computing kpt #: 271 total cpu time spent up to now is 32.0 secs Computing kpt #: 272 total cpu time spent up to now is 32.1 secs Computing kpt #: 273 total cpu time spent up to now is 32.2 secs Computing kpt #: 274 total cpu time spent up to now is 32.4 secs Computing kpt #: 275 total cpu time spent up to now is 32.5 secs Computing kpt #: 276 total cpu time spent up to now is 32.7 secs Computing kpt #: 277 total cpu time spent up to now is 32.8 secs Computing kpt #: 278 total cpu time spent up to now is 33.0 secs Computing kpt #: 279 total cpu time spent up to now is 33.1 secs Computing kpt #: 280 total cpu time spent up to now is 33.3 secs Computing kpt #: 281 total cpu time spent up to now is 33.4 secs Computing kpt #: 282 total cpu time spent up to now is 33.7 secs Computing kpt #: 283 total cpu time spent up to now is 34.0 secs Computing kpt #: 284 total cpu time spent up to now is 34.3 secs Computing kpt #: 285 total cpu time spent up to now is 34.5 secs ethr = 1.00E-07, avg # of iterations = 25.6 total cpu time spent up to now is 34.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2879 PWs) bands (ev): -9.7651 -9.7651 -9.7366 -9.7366 -2.1338 -2.1338 -1.5794 -1.5794 0.1609 0.1609 0.2079 0.2079 0.7210 0.7210 0.7354 0.7354 2.5905 2.5905 k = 0.0116 0.0067-0.0000 ( 2881 PWs) bands (ev): -9.7644 -9.7644 -9.7359 -9.7359 -2.1329 -2.1329 -1.5787 -1.5787 0.1571 0.1571 0.2040 0.2040 0.7164 0.7164 0.7306 0.7306 2.5938 2.5938 k = 0.0233 0.0134-0.0000 ( 2881 PWs) bands (ev): -9.7622 -9.7622 -9.7338 -9.7338 -2.1301 -2.1301 -1.5768 -1.5768 0.1457 0.1457 0.1923 0.1923 0.7030 0.7030 0.7163 0.7163 2.6037 2.6037 k = 0.0349 0.0201-0.0000 ( 2877 PWs) bands (ev): -9.7586 -9.7586 -9.7303 -9.7303 -2.1255 -2.1255 -1.5735 -1.5735 0.1265 0.1265 0.1723 0.1723 0.6817 0.6817 0.6937 0.6937 2.6196 2.6196 k = 0.0465 0.0269-0.0000 ( 2879 PWs) bands (ev): -9.7537 -9.7537 -9.7253 -9.7253 -2.1191 -2.1191 -1.5690 -1.5690 0.0990 0.0990 0.1436 0.1436 0.6536 0.6536 0.6645 0.6645 2.6410 2.6410 k = 0.0581 0.0336-0.0000 ( 2875 PWs) bands (ev): -9.7473 -9.7473 -9.7191 -9.7191 -2.1108 -2.1108 -1.5633 -1.5633 0.0627 0.0627 0.1058 0.1058 0.6204 0.6204 0.6306 0.6306 2.6671 2.6671 k = 0.0698 0.0403-0.0000 ( 2871 PWs) bands (ev): -9.7395 -9.7395 -9.7114 -9.7114 -2.1008 -2.1008 -1.5564 -1.5564 0.0173 0.0173 0.0585 0.0585 0.5837 0.5837 0.5939 0.5939 2.6971 2.6971 k = 0.0814 0.0470-0.0000 ( 2867 PWs) bands (ev): -9.7304 -9.7304 -9.7024 -9.7024 -2.0891 -2.0891 -1.5485 -1.5485 -0.0374 -0.0374 0.0017 0.0017 0.5451 0.5451 0.5562 0.5562 2.7305 2.7305 k = 0.0930 0.0537-0.0000 ( 2873 PWs) bands (ev): -9.7199 -9.7199 -9.6922 -9.6922 -2.0757 -2.0757 -1.5396 -1.5396 -0.1012 -0.1012 -0.0642 -0.0642 0.5058 0.5058 0.5186 0.5186 2.7666 2.7666 k = 0.1047 0.0604-0.0000 ( 2873 PWs) bands (ev): -9.7082 -9.7082 -9.6806 -9.6806 -2.0607 -2.0607 -1.5298 -1.5298 -0.1736 -0.1736 -0.1385 -0.1385 0.4668 0.4668 0.4817 0.4817 2.8050 2.8050 k = 0.1163 0.0671-0.0000 ( 2881 PWs) bands (ev): -9.6951 -9.6951 -9.6678 -9.6678 -2.0441 -2.0441 -1.5193 -1.5193 -0.2537 -0.2537 -0.2198 -0.2198 0.4286 0.4286 0.4460 0.4460 2.8455 2.8455 k = 0.1279 0.0738-0.0000 ( 2885 PWs) bands (ev): -9.6809 -9.6809 -9.6539 -9.6539 -2.0260 -2.0260 -1.5085 -1.5085 -0.3405 -0.3405 -0.3070 -0.3070 0.3914 0.3914 0.4112 0.4112 2.8877 2.8877 k = 0.1395 0.0806-0.0000 ( 2893 PWs) bands (ev): -9.6655 -9.6655 -9.6387 -9.6387 -2.0066 -2.0066 -1.4974 -1.4974 -0.4326 -0.4326 -0.3984 -0.3984 0.3551 0.3551 0.3773 0.3773 2.9317 2.9317 k = 0.1512 0.0873-0.0000 ( 2897 PWs) bands (ev): -9.6490 -9.6490 -9.6225 -9.6225 -1.9860 -1.9860 -1.4867 -1.4867 -0.5289 -0.5289 -0.4928 -0.4928 0.3197 0.3197 0.3442 0.3442 2.9772 2.9772 k = 0.1628 0.0940-0.0000 ( 2897 PWs) bands (ev): -9.6315 -9.6315 -9.6053 -9.6053 -1.9643 -1.9643 -1.4768 -1.4768 -0.6280 -0.6280 -0.5884 -0.5884 0.2850 0.2850 0.3117 0.3117 3.0244 3.0244 k = 0.1744 0.1007-0.0000 ( 2893 PWs) bands (ev): -9.6129 -9.6129 -9.5871 -9.5871 -1.9418 -1.9418 -1.4688 -1.4688 -0.7289 -0.7289 -0.6837 -0.6837 0.2510 0.2510 0.2798 0.2798 3.0731 3.0731 k = 0.1860 0.1074-0.0000 ( 2892 PWs) bands (ev): -9.5935 -9.5935 -9.5680 -9.5680 -1.9188 -1.9188 -1.4639 -1.4639 -0.8304 -0.8304 -0.7764 -0.7764 0.2176 0.2176 0.2483 0.2483 3.1233 3.1233 k = 0.1977 0.1141-0.0000 ( 2886 PWs) bands (ev): -9.5731 -9.5731 -9.5481 -9.5481 -1.8958 -1.8958 -1.4643 -1.4643 -0.9314 -0.9314 -0.8639 -0.8639 0.1848 0.1848 0.2172 0.2172 3.1752 3.1752 k = 0.2093 0.1208-0.0000 ( 2882 PWs) bands (ev): -9.5521 -9.5521 -9.5275 -9.5275 -1.8734 -1.8734 -1.4730 -1.4730 -1.0307 -1.0307 -0.9425 -0.9425 0.1526 0.1526 0.1867 0.1867 3.2286 3.2286 k = 0.2209 0.1276-0.0000 ( 2882 PWs) bands (ev): -9.5303 -9.5303 -9.5062 -9.5062 -1.8527 -1.8527 -1.4939 -1.4939 -1.1267 -1.1267 -1.0080 -1.0080 0.1210 0.1210 0.1567 0.1567 3.2836 3.2836 k = 0.2326 0.1343-0.0000 ( 2878 PWs) bands (ev): -9.5080 -9.5080 -9.4843 -9.4843 -1.8353 -1.8353 -1.5305 -1.5305 -1.2175 -1.2175 -1.0563 -1.0563 0.0901 0.0901 0.1273 0.1273 3.3401 3.3401 k = 0.2442 0.1410-0.0000 ( 2878 PWs) bands (ev): -9.4851 -9.4851 -9.4621 -9.4621 -1.8242 -1.8242 -1.5833 -1.5833 -1.2999 -1.2999 -1.0867 -1.0867 0.0600 0.0600 0.0986 0.0986 3.3982 3.3982 k = 0.2558 0.1477-0.0000 ( 2874 PWs) bands (ev): -9.4619 -9.4619 -9.4394 -9.4394 -1.8236 -1.8236 -1.6494 -1.6494 -1.3692 -1.3692 -1.1015 -1.1015 0.0306 0.0306 0.0707 0.0707 3.4576 3.4576 k = 0.2674 0.1544-0.0000 ( 2868 PWs) bands (ev): -9.4385 -9.4385 -9.4165 -9.4165 -1.8392 -1.8392 -1.7244 -1.7244 -1.4198 -1.4198 -1.1049 -1.1049 0.0022 0.0022 0.0436 0.0436 3.5184 3.5184 k = 0.2791 0.1611-0.0000 ( 2868 PWs) bands (ev): -9.4149 -9.4149 -9.3936 -9.3936 -1.8747 -1.8747 -1.8040 -1.8040 -1.4478 -1.4478 -1.1009 -1.1009 -0.0253 -0.0253 0.0174 0.0174 3.5803 3.5803 k = 0.2907 0.1678-0.0000 ( 2868 PWs) bands (ev): -9.3912 -9.3912 -9.3706 -9.3706 -1.9285 -1.9285 -1.8850 -1.8850 -1.4551 -1.4551 -1.0921 -1.0921 -0.0516 -0.0516 -0.0077 -0.0077 3.6432 3.6432 k = 0.3023 0.1745-0.0000 ( 2878 PWs) bands (ev): -9.3677 -9.3677 -9.3477 -9.3477 -1.9951 -1.9951 -1.9650 -1.9650 -1.4473 -1.4473 -1.0805 -1.0805 -0.0769 -0.0769 -0.0317 -0.0317 3.7067 3.7067 k = 0.3140 0.1813-0.0000 ( 2874 PWs) bands (ev): -9.3444 -9.3444 -9.3252 -9.3252 -2.0687 -2.0687 -2.0430 -2.0430 -1.4299 -1.4299 -1.0671 -1.0671 -0.1009 -0.1009 -0.0544 -0.0544 3.7705 3.7705 k = 0.3256 0.1880-0.0000 ( 2876 PWs) bands (ev): -9.3215 -9.3215 -9.3030 -9.3030 -2.1444 -2.1444 -2.1187 -2.1187 -1.4068 -1.4068 -1.0530 -1.0530 -0.1235 -0.1235 -0.0759 -0.0759 3.8341 3.8341 k = 0.3372 0.1947-0.0000 ( 2886 PWs) bands (ev): -9.2992 -9.2992 -9.2814 -9.2814 -2.2191 -2.2191 -2.1922 -2.1922 -1.3803 -1.3803 -1.0387 -1.0387 -0.1448 -0.1448 -0.0961 -0.0961 3.8970 3.8970 k = 0.3488 0.2014-0.0000 ( 2880 PWs) bands (ev): -9.2775 -9.2775 -9.2605 -9.2605 -2.2912 -2.2912 -2.2628 -2.2628 -1.3520 -1.3520 -1.0247 -1.0247 -0.1647 -0.1647 -0.1149 -0.1149 3.9583 3.9583 k = 0.3605 0.2081-0.0000 ( 2880 PWs) bands (ev): -9.2566 -9.2566 -9.2404 -9.2404 -2.3599 -2.3599 -2.3302 -2.3302 -1.3229 -1.3229 -1.0114 -1.0114 -0.1831 -0.1831 -0.1323 -0.1323 4.0171 4.0171 k = 0.3721 0.2148-0.0000 ( 2888 PWs) bands (ev): -9.2367 -9.2367 -9.2213 -9.2213 -2.4245 -2.4245 -2.3936 -2.3936 -1.2936 -1.2936 -0.9989 -0.9989 -0.1999 -0.1999 -0.1483 -0.1483 4.0726 4.0726 k = 0.3837 0.2215-0.0000 ( 2886 PWs) bands (ev): -9.2178 -9.2178 -9.2033 -9.2033 -2.4847 -2.4847 -2.4528 -2.4528 -1.2648 -1.2648 -0.9876 -0.9876 -0.2151 -0.2151 -0.1628 -0.1628 4.1232 4.1232 k = 0.3953 0.2283-0.0000 ( 2888 PWs) bands (ev): -9.2003 -9.2003 -9.1866 -9.1866 -2.5400 -2.5400 -2.5073 -2.5073 -1.2370 -1.2370 -0.9776 -0.9776 -0.2288 -0.2288 -0.1758 -0.1758 4.0884 4.0884 k = 0.4070 0.2350-0.0000 ( 2896 PWs) bands (ev): -9.1841 -9.1841 -9.1712 -9.1712 -2.5902 -2.5902 -2.5568 -2.5568 -1.2104 -1.2104 -0.9691 -0.9691 -0.2408 -0.2408 -0.1874 -0.1874 4.0389 4.0389 k = 0.4186 0.2417-0.0000 ( 2890 PWs) bands (ev): -9.1695 -9.1695 -9.1574 -9.1574 -2.6350 -2.6350 -2.6011 -2.6011 -1.1856 -1.1856 -0.9619 -0.9619 -0.2513 -0.2513 -0.1977 -0.1977 3.9939 3.9939 k = 0.4302 0.2484-0.0000 ( 2884 PWs) bands (ev): -9.1565 -9.1565 -9.1452 -9.1452 -2.6743 -2.6743 -2.6400 -2.6400 -1.1629 -1.1629 -0.9563 -0.9563 -0.2602 -0.2602 -0.2065 -0.2065 3.9539 3.9539 k = 0.4419 0.2551-0.0000 ( 2880 PWs) bands (ev): -9.1452 -9.1452 -9.1347 -9.1347 -2.7079 -2.7079 -2.6731 -2.6731 -1.1427 -1.1427 -0.9520 -0.9520 -0.2675 -0.2675 -0.2139 -0.2139 3.9193 3.9193 k = 0.4535 0.2618-0.0000 ( 2882 PWs) bands (ev): -9.1359 -9.1359 -9.1260 -9.1260 -2.7355 -2.7355 -2.7005 -2.7005 -1.1253 -1.1253 -0.9491 -0.9491 -0.2735 -0.2735 -0.2200 -0.2200 3.8904 3.8904 k = 0.4651 0.2685-0.0000 ( 2892 PWs) bands (ev): -9.1285 -9.1285 -9.1191 -9.1191 -2.7572 -2.7572 -2.7219 -2.7219 -1.1112 -1.1112 -0.9471 -0.9471 -0.2780 -0.2780 -0.2247 -0.2247 3.8677 3.8677 k = 0.4767 0.2752-0.0000 ( 2886 PWs) bands (ev): -9.1232 -9.1232 -9.1142 -9.1142 -2.7727 -2.7727 -2.7373 -2.7373 -1.1007 -1.1007 -0.9461 -0.9461 -0.2811 -0.2811 -0.2281 -0.2281 3.8513 3.8513 k = 0.4884 0.2820-0.0000 ( 2894 PWs) bands (ev): -9.1200 -9.1200 -9.1112 -9.1112 -2.7820 -2.7820 -2.7465 -2.7465 -1.0942 -1.0942 -0.9455 -0.9455 -0.2830 -0.2830 -0.2301 -0.2301 3.8414 3.8414 k = 0.5000 0.2887-0.0000 ( 2890 PWs) bands (ev): -9.1189 -9.1189 -9.1102 -9.1102 -2.7852 -2.7852 -2.7496 -2.7496 -1.0920 -1.0920 -0.9454 -0.9454 -0.2837 -0.2837 -0.2308 -0.2308 3.8381 3.8381 k = 0.5000 0.2887-0.0000 ( 2890 PWs) bands (ev): -9.1189 -9.1189 -9.1102 -9.1102 -2.7852 -2.7852 -2.7496 -2.7496 -1.0920 -1.0920 -0.9454 -0.9454 -0.2837 -0.2837 -0.2308 -0.2308 3.8381 3.8381 k = 0.4933 0.3002-0.0000 ( 2894 PWs) bands (ev): -9.1186 -9.1186 -9.1100 -9.1100 -2.7840 -2.7840 -2.7485 -2.7485 -1.0919 -1.0919 -0.9456 -0.9456 -0.2894 -0.2894 -0.2363 -0.2363 3.8393 3.8393 k = 0.4867 0.3118-0.0000 ( 2890 PWs) bands (ev): -9.1177 -9.1177 -9.1091 -9.1091 -2.7807 -2.7807 -2.7451 -2.7451 -1.0915 -1.0915 -0.9464 -0.9464 -0.3063 -0.3063 -0.2526 -0.2526 3.8431 3.8431 k = 0.4800 0.3233-0.0000 ( 2882 PWs) bands (ev): -9.1162 -9.1162 -9.1076 -9.1076 -2.7750 -2.7750 -2.7395 -2.7395 -1.0909 -1.0909 -0.9479 -0.9479 -0.3338 -0.3338 -0.2791 -0.2791 3.8494 3.8494 k = 0.4733 0.3349-0.0000 ( 2890 PWs) bands (ev): -9.1141 -9.1141 -9.1056 -9.1056 -2.7671 -2.7671 -2.7317 -2.7317 -1.0904 -1.0904 -0.9503 -0.9503 -0.3710 -0.3710 -0.3148 -0.3148 3.8583 3.8583 k = 0.4667 0.3464-0.0000 ( 2882 PWs) bands (ev): -9.1114 -9.1114 -9.1031 -9.1031 -2.7570 -2.7570 -2.7217 -2.7217 -1.0901 -1.0901 -0.9541 -0.9541 -0.4167 -0.4167 -0.3583 -0.3583 3.8696 3.8696 k = 0.4600 0.3580-0.0000 ( 2872 PWs) bands (ev): -9.1082 -9.1082 -9.1000 -9.1000 -2.7447 -2.7447 -2.7095 -2.7095 -1.0906 -1.0906 -0.9599 -0.9599 -0.4692 -0.4692 -0.4078 -0.4078 3.8835 3.8835 k = 0.4533 0.3695-0.0000 ( 2882 PWs) bands (ev): -9.1045 -9.1045 -9.0965 -9.0965 -2.7302 -2.7302 -2.6952 -2.6952 -1.0924 -1.0924 -0.9686 -0.9686 -0.5268 -0.5268 -0.4612 -0.4612 3.8998 3.8998 k = 0.4467 0.3811-0.0000 ( 2874 PWs) bands (ev): -9.1004 -9.1004 -9.0925 -9.0925 -2.7136 -2.7136 -2.6787 -2.6787 -1.0967 -1.0967 -0.9818 -0.9818 -0.5871 -0.5871 -0.5161 -0.5161 3.9186 3.9186 k = 0.4400 0.3926-0.0000 ( 2876 PWs) bands (ev): -9.0958 -9.0958 -9.0882 -9.0882 -2.6948 -2.6948 -2.6601 -2.6601 -1.1050 -1.1050 -1.0010 -1.0010 -0.6476 -0.6476 -0.5694 -0.5694 3.9397 3.9397 k = 0.4333 0.4041-0.0000 ( 2884 PWs) bands (ev): -9.0909 -9.0909 -9.0835 -9.0835 -2.6739 -2.6739 -2.6394 -2.6394 -1.1195 -1.1195 -1.0286 -1.0286 -0.7048 -0.7048 -0.6179 -0.6179 3.9632 3.9632 k = 0.4267 0.4157-0.0000 ( 2888 PWs) bands (ev): -9.0857 -9.0857 -9.0786 -9.0786 -2.6510 -2.6510 -2.6168 -2.6168 -1.1429 -1.1429 -1.0661 -1.0661 -0.7551 -0.7551 -0.6589 -0.6589 3.9890 3.9890 k = 0.4200 0.4272-0.0000 ( 2888 PWs) bands (ev): -9.0802 -9.0802 -9.0734 -9.0734 -2.6262 -2.6262 -2.5922 -2.5922 -1.1776 -1.1776 -1.1142 -1.1142 -0.7949 -0.7949 -0.6911 -0.6911 4.0169 4.0169 k = 0.4133 0.4388-0.0000 ( 2884 PWs) bands (ev): -9.0746 -9.0746 -9.0682 -9.0682 -2.5994 -2.5994 -2.5658 -2.5658 -1.2244 -1.2244 -1.1717 -1.1717 -0.8229 -0.8229 -0.7146 -0.7146 4.0469 4.0469 k = 0.4067 0.4503-0.0000 ( 2880 PWs) bands (ev): -9.0689 -9.0689 -9.0628 -9.0628 -2.5709 -2.5709 -2.5377 -2.5377 -1.2814 -1.2814 -1.2363 -1.2363 -0.8400 -0.8400 -0.7311 -0.7311 4.0789 4.0789 k = 0.4000 0.4619-0.0000 ( 2878 PWs) bands (ev): -9.0632 -9.0632 -9.0575 -9.0575 -2.5407 -2.5407 -2.5080 -2.5080 -1.3455 -1.3455 -1.3054 -1.3054 -0.8486 -0.8486 -0.7424 -0.7424 4.1125 4.1125 k = 0.3933 0.4734-0.0000 ( 2876 PWs) bands (ev): -9.0576 -9.0576 -9.0523 -9.0523 -2.5090 -2.5090 -2.4770 -2.4770 -1.4135 -1.4135 -1.3767 -1.3767 -0.8511 -0.8511 -0.7501 -0.7501 4.1476 4.1476 k = 0.3867 0.4850-0.0000 ( 2880 PWs) bands (ev): -9.0521 -9.0521 -9.0472 -9.0472 -2.4761 -2.4761 -2.4449 -2.4449 -1.4829 -1.4829 -1.4485 -1.4485 -0.8495 -0.8495 -0.7555 -0.7555 4.1838 4.1838 k = 0.3800 0.4965-0.0000 ( 2884 PWs) bands (ev): -9.0468 -9.0468 -9.0425 -9.0425 -2.4423 -2.4423 -2.4120 -2.4120 -1.5514 -1.5514 -1.5190 -1.5190 -0.8451 -0.8451 -0.7595 -0.7595 4.2206 4.2206 k = 0.3733 0.5081-0.0000 ( 2878 PWs) bands (ev): -9.0419 -9.0419 -9.0381 -9.0381 -2.4079 -2.4079 -2.3791 -2.3791 -1.6173 -1.6173 -1.5868 -1.5868 -0.8389 -0.8389 -0.7628 -0.7628 4.2573 4.2573 k = 0.3667 0.5196-0.0000 ( 2884 PWs) bands (ev): -9.0375 -9.0375 -9.0342 -9.0342 -2.3737 -2.3737 -2.3468 -2.3468 -1.6789 -1.6789 -1.6506 -1.6506 -0.8315 -0.8315 -0.7659 -0.7659 4.2929 4.2929 k = 0.3600 0.5312-0.0000 ( 2884 PWs) bands (ev): -9.0336 -9.0336 -9.0309 -9.0309 -2.3407 -2.3407 -2.3163 -2.3163 -1.7341 -1.7341 -1.7088 -1.7088 -0.8234 -0.8234 -0.7693 -0.7693 4.3261 4.3261 k = 0.3533 0.5427-0.0000 ( 2875 PWs) bands (ev): -9.0303 -9.0303 -9.0282 -9.0282 -2.3101 -2.3101 -2.2896 -2.2896 -1.7808 -1.7808 -1.7594 -1.7594 -0.8150 -0.8150 -0.7731 -0.7731 4.3552 4.3552 k = 0.3467 0.5543-0.0000 ( 2879 PWs) bands (ev): -9.0277 -9.0277 -9.0263 -9.0263 -2.2842 -2.2842 -2.2691 -2.2691 -1.8160 -1.8160 -1.8000 -1.8000 -0.8065 -0.8065 -0.7778 -0.7778 4.3781 4.3781 k = 0.3400 0.5658-0.0000 ( 2871 PWs) bands (ev): -9.0259 -9.0259 -9.0252 -9.0252 -2.2655 -2.2655 -2.2573 -2.2573 -1.8369 -1.8369 -1.8276 -1.8276 -0.7983 -0.7983 -0.7836 -0.7836 4.3926 4.3926 k = 0.3333 0.5774-0.0000 ( 2877 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2569 -2.2569 -2.2554 -2.2554 -1.8427 -1.8427 -1.8384 -1.8384 -0.7906 -0.7906 -0.7903 -0.7903 4.3974 4.3974 k = 0.3333 0.5774-0.0000 ( 2877 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2569 -2.2569 -2.2554 -2.2554 -1.8427 -1.8427 -1.8384 -1.8384 -0.7906 -0.7906 -0.7903 -0.7903 4.3974 4.3974 k = 0.3265 0.5656-0.0000 ( 2873 PWs) bands (ev): -9.0260 -9.0260 -9.0252 -9.0252 -2.2651 -2.2651 -2.2572 -2.2572 -1.8368 -1.8368 -1.8277 -1.8277 -0.7989 -0.7989 -0.7831 -0.7831 4.3928 4.3928 k = 0.3197 0.5538-0.0000 ( 2869 PWs) bands (ev): -9.0281 -9.0281 -9.0265 -9.0265 -2.2812 -2.2812 -2.2674 -2.2674 -1.8169 -1.8169 -1.8019 -1.8019 -0.8087 -0.8087 -0.7765 -0.7765 4.3804 4.3804 k = 0.3129 0.5420-0.0000 ( 2877 PWs) bands (ev): -9.0313 -9.0313 -9.0290 -9.0290 -2.3010 -2.3010 -2.2829 -2.2829 -1.7850 -1.7850 -1.7656 -1.7656 -0.8202 -0.8202 -0.7708 -0.7708 4.3632 4.3632 k = 0.3061 0.5302-0.0000 ( 2889 PWs) bands (ev): -9.0359 -9.0359 -9.0327 -9.0327 -2.3212 -2.3212 -2.3006 -2.3006 -1.7444 -1.7444 -1.7219 -1.7219 -0.8331 -0.8331 -0.7661 -0.7661 4.3442 4.3442 k = 0.2993 0.5184-0.0000 ( 2889 PWs) bands (ev): -9.0418 -9.0418 -9.0377 -9.0377 -2.3398 -2.3398 -2.3178 -2.3178 -1.6977 -1.6977 -1.6731 -1.6731 -0.8475 -0.8475 -0.7625 -0.7625 4.3256 4.3256 k = 0.2925 0.5067-0.0000 ( 2885 PWs) bands (ev): -9.0490 -9.0490 -9.0440 -9.0440 -2.3554 -2.3554 -2.3326 -2.3326 -1.6469 -1.6469 -1.6205 -1.6205 -0.8632 -0.8632 -0.7599 -0.7599 4.3093 4.3093 k = 0.2857 0.4949-0.0000 ( 2885 PWs) bands (ev): -9.0576 -9.0576 -9.0517 -9.0517 -2.3670 -2.3670 -2.3439 -2.3439 -1.5933 -1.5933 -1.5653 -1.5653 -0.8799 -0.8799 -0.7583 -0.7583 4.2963 4.2963 k = 0.2789 0.4831-0.0000 ( 2879 PWs) bands (ev): -9.0677 -9.0677 -9.0609 -9.0609 -2.3741 -2.3741 -2.3510 -2.3510 -1.5382 -1.5382 -1.5083 -1.5083 -0.8973 -0.8973 -0.7576 -0.7576 4.2874 4.2874 k = 0.2721 0.4713-0.0000 ( 2875 PWs) bands (ev): -9.0791 -9.0791 -9.0714 -9.0714 -2.3761 -2.3761 -2.3534 -2.3534 -1.4826 -1.4826 -1.4502 -1.4502 -0.9146 -0.9146 -0.7577 -0.7577 4.2830 4.2830 k = 0.2653 0.4595-0.0000 ( 2881 PWs) bands (ev): -9.0919 -9.0919 -9.0833 -9.0833 -2.3728 -2.3728 -2.3507 -2.3507 -1.4281 -1.4281 -1.3916 -1.3916 -0.9309 -0.9309 -0.7581 -0.7581 4.2834 4.2834 k = 0.2585 0.4477-0.0000 ( 2879 PWs) bands (ev): -9.1061 -9.1061 -9.0965 -9.0965 -2.3642 -2.3642 -2.3428 -2.3428 -1.3764 -1.3764 -1.3334 -1.3334 -0.9442 -0.9442 -0.7585 -0.7585 4.2887 4.2887 k = 0.2517 0.4360-0.0000 ( 2877 PWs) bands (ev): -9.1216 -9.1216 -9.1111 -9.1111 -2.3500 -2.3500 -2.3295 -2.3295 -1.3306 -1.3306 -1.2765 -1.2765 -0.9520 -0.9520 -0.7580 -0.7580 4.2988 4.2988 k = 0.2449 0.4242-0.0000 ( 2883 PWs) bands (ev): -9.1384 -9.1384 -9.1269 -9.1269 -2.3303 -2.3303 -2.3109 -2.3109 -1.2945 -1.2945 -1.2222 -1.2222 -0.9503 -0.9503 -0.7555 -0.7555 4.3137 4.3137 k = 0.2381 0.4124-0.0000 ( 2879 PWs) bands (ev): -9.1563 -9.1563 -9.1440 -9.1440 -2.3052 -2.3052 -2.2871 -2.2871 -1.2720 -1.2720 -1.1721 -1.1721 -0.9352 -0.9352 -0.7495 -0.7495 4.3330 4.3330 k = 0.2313 0.4006-0.0000 ( 2877 PWs) bands (ev): -9.1754 -9.1754 -9.1621 -9.1621 -2.2746 -2.2746 -2.2580 -2.2580 -1.2648 -1.2648 -1.1284 -1.1284 -0.9050 -0.9050 -0.7380 -0.7380 4.3566 4.3566 k = 0.2245 0.3888-0.0000 ( 2877 PWs) bands (ev): -9.1955 -9.1955 -9.1814 -9.1814 -2.2387 -2.2387 -2.2240 -2.2240 -1.2705 -1.2705 -1.0932 -1.0932 -0.8620 -0.8620 -0.7188 -0.7188 4.3837 4.3837 k = 0.2177 0.3770-0.0000 ( 2883 PWs) bands (ev): -9.2166 -9.2166 -9.2015 -9.2015 -2.1977 -2.1977 -2.1853 -2.1853 -1.2852 -1.2852 -1.0681 -1.0681 -0.8099 -0.8099 -0.6904 -0.6904 4.3114 4.3114 k = 0.2109 0.3653-0.0000 ( 2879 PWs) bands (ev): -9.2385 -9.2385 -9.2226 -9.2226 -2.1518 -2.1518 -2.1422 -2.1422 -1.3054 -1.3054 -1.0532 -1.0532 -0.7520 -0.7520 -0.6526 -0.6526 4.2205 4.2205 k = 0.2041 0.3535-0.0000 ( 2879 PWs) bands (ev): -9.2611 -9.2611 -9.2443 -9.2443 -2.1012 -2.1012 -2.0955 -2.0955 -1.3282 -1.3282 -1.0469 -1.0469 -0.6906 -0.6906 -0.6070 -0.6070 4.1319 4.1319 k = 0.1973 0.3417-0.0000 ( 2871 PWs) bands (ev): -9.2843 -9.2843 -9.2667 -9.2667 -2.0464 -2.0464 -2.0457 -2.0457 -1.3517 -1.3517 -1.0472 -1.0472 -0.6272 -0.6272 -0.5554 -0.5554 4.0458 4.0458 k = 0.1905 0.3299-0.0000 ( 2871 PWs) bands (ev): -9.3080 -9.3080 -9.2897 -9.2897 -1.9942 -1.9942 -1.9875 -1.9875 -1.3738 -1.3738 -1.0519 -1.0519 -0.5628 -0.5628 -0.4999 -0.4999 3.9620 3.9620 k = 0.1837 0.3181-0.0000 ( 2877 PWs) bands (ev): -9.3321 -9.3321 -9.3130 -9.3130 -1.9427 -1.9427 -1.9254 -1.9254 -1.3924 -1.3924 -1.0592 -1.0592 -0.4980 -0.4980 -0.4420 -0.4420 3.8807 3.8807 k = 0.1769 0.3063-0.0000 ( 2877 PWs) bands (ev): -9.3564 -9.3564 -9.3366 -9.3366 -1.8940 -1.8940 -1.8606 -1.8606 -1.4043 -1.4043 -1.0674 -1.0674 -0.4334 -0.4334 -0.3827 -0.3827 3.8019 3.8019 k = 0.1701 0.2946-0.0000 ( 2865 PWs) bands (ev): -9.3809 -9.3809 -9.3604 -9.3604 -1.8518 -1.8518 -1.7941 -1.7941 -1.4057 -1.4057 -1.0751 -1.0751 -0.3694 -0.3694 -0.3230 -0.3230 3.7255 3.7255 k = 0.1633 0.2828-0.0000 ( 2873 PWs) bands (ev): -9.4054 -9.4054 -9.3842 -9.3842 -1.8207 -1.8207 -1.7274 -1.7274 -1.3919 -1.3919 -1.0805 -1.0805 -0.3062 -0.3062 -0.2633 -0.2633 3.6516 3.6516 k = 0.1565 0.2710-0.0000 ( 2879 PWs) bands (ev): -9.4298 -9.4298 -9.4080 -9.4080 -1.8038 -1.8038 -1.6624 -1.6624 -1.3600 -1.3600 -1.0814 -1.0814 -0.2441 -0.2441 -0.2043 -0.2043 3.5800 3.5800 k = 0.1497 0.2592-0.0000 ( 2883 PWs) bands (ev): -9.4540 -9.4540 -9.4316 -9.4316 -1.8008 -1.8008 -1.6018 -1.6018 -1.3103 -1.3103 -1.0750 -1.0750 -0.1834 -0.1834 -0.1462 -0.1462 3.5109 3.5109 k = 0.1429 0.2474-0.0000 ( 2879 PWs) bands (ev): -9.4778 -9.4778 -9.4549 -9.4549 -1.8088 -1.8088 -1.5492 -1.5492 -1.2459 -1.2459 -1.0578 -1.0578 -0.1242 -0.1242 -0.0893 -0.0893 3.4441 3.4441 k = 0.1361 0.2357-0.0000 ( 2869 PWs) bands (ev): -9.5013 -9.5013 -9.4778 -9.4778 -1.8240 -1.8240 -1.5080 -1.5080 -1.1708 -1.1708 -1.0267 -1.0267 -0.0666 -0.0666 -0.0339 -0.0339 3.3797 3.3797 k = 0.1293 0.2239-0.0000 ( 2873 PWs) bands (ev): -9.5242 -9.5242 -9.5002 -9.5002 -1.8436 -1.8436 -1.4799 -1.4799 -1.0879 -1.0879 -0.9798 -0.9798 -0.0108 -0.0108 0.0199 0.0199 3.3175 3.3175 k = 0.1224 0.2121-0.0000 ( 2873 PWs) bands (ev): -9.5466 -9.5466 -9.5221 -9.5221 -1.8658 -1.8658 -1.4643 -1.4643 -0.9996 -0.9996 -0.9183 -0.9183 0.0431 0.0431 0.0719 0.0719 3.2576 3.2576 k = 0.1156 0.2003-0.0000 ( 2879 PWs) bands (ev): -9.5682 -9.5682 -9.5433 -9.5433 -1.8893 -1.8893 -1.4585 -1.4585 -0.9075 -0.9075 -0.8449 -0.8449 0.0952 0.0952 0.1222 0.1222 3.1998 3.1998 k = 0.1088 0.1885-0.0000 ( 2877 PWs) bands (ev): -9.5890 -9.5890 -9.5637 -9.5637 -1.9131 -1.9131 -1.4597 -1.4597 -0.8130 -0.8130 -0.7631 -0.7631 0.1454 0.1454 0.1706 0.1706 3.1442 3.1442 k = 0.1020 0.1767-0.0000 ( 2885 PWs) bands (ev): -9.6090 -9.6090 -9.5833 -9.5833 -1.9368 -1.9368 -1.4654 -1.4654 -0.7172 -0.7172 -0.6757 -0.6757 0.1938 0.1938 0.2173 0.2173 3.0907 3.0907 k = 0.0952 0.1650-0.0000 ( 2881 PWs) bands (ev): -9.6280 -9.6280 -9.6019 -9.6019 -1.9599 -1.9599 -1.4740 -1.4740 -0.6212 -0.6212 -0.5850 -0.5850 0.2406 0.2406 0.2623 0.2623 3.0391 3.0391 k = 0.0884 0.1532-0.0000 ( 2881 PWs) bands (ev): -9.6460 -9.6460 -9.6196 -9.6196 -1.9822 -1.9822 -1.4843 -1.4843 -0.5262 -0.5262 -0.4931 -0.4931 0.2860 0.2860 0.3058 0.3058 2.9895 2.9895 k = 0.0816 0.1414-0.0000 ( 2883 PWs) bands (ev): -9.6629 -9.6629 -9.6362 -9.6362 -2.0033 -2.0033 -1.4953 -1.4953 -0.4331 -0.4331 -0.4014 -0.4014 0.3301 0.3301 0.3480 0.3480 2.9419 2.9419 k = 0.0748 0.1296-0.0000 ( 2887 PWs) bands (ev): -9.6787 -9.6787 -9.6517 -9.6517 -2.0232 -2.0232 -1.5067 -1.5067 -0.3433 -0.3433 -0.3117 -0.3117 0.3732 0.3732 0.3893 0.3893 2.8961 2.8961 k = 0.0680 0.1178-0.0000 ( 2883 PWs) bands (ev): -9.6933 -9.6933 -9.6660 -9.6660 -2.0418 -2.0418 -1.5178 -1.5178 -0.2580 -0.2580 -0.2255 -0.2255 0.4157 0.4157 0.4299 0.4299 2.8523 2.8523 k = 0.0612 0.1060-0.0000 ( 2879 PWs) bands (ev): -9.7067 -9.7067 -9.6791 -9.6791 -2.0588 -2.0588 -1.5285 -1.5285 -0.1785 -0.1785 -0.1444 -0.1444 0.4577 0.4577 0.4702 0.4702 2.8106 2.8106 k = 0.0544 0.0943-0.0000 ( 2875 PWs) bands (ev): -9.7187 -9.7187 -9.6910 -9.6910 -2.0742 -2.0742 -1.5385 -1.5385 -0.1060 -0.1060 -0.0697 -0.0697 0.4993 0.4993 0.5104 0.5104 2.7710 2.7710 k = 0.0476 0.0825-0.0000 ( 2871 PWs) bands (ev): -9.7294 -9.7294 -9.7015 -9.7015 -2.0879 -2.0879 -1.5477 -1.5477 -0.0417 -0.0417 -0.0030 -0.0030 0.5403 0.5403 0.5504 0.5504 2.7340 2.7340 k = 0.0408 0.0707-0.0000 ( 2871 PWs) bands (ev): -9.7388 -9.7388 -9.7107 -9.7107 -2.1000 -2.1000 -1.5558 -1.5558 0.0138 0.0138 0.0548 0.0548 0.5802 0.5802 0.5899 0.5899 2.6998 2.6998 k = 0.0340 0.0589-0.0000 ( 2879 PWs) bands (ev): -9.7468 -9.7468 -9.7186 -9.7186 -2.1102 -2.1102 -1.5629 -1.5629 0.0601 0.0601 0.1032 0.1032 0.6179 0.6179 0.6278 0.6278 2.6690 2.6690 k = 0.0272 0.0471-0.0000 ( 2881 PWs) bands (ev): -9.7533 -9.7533 -9.7250 -9.7250 -2.1187 -2.1187 -1.5688 -1.5688 0.0973 0.0973 0.1419 0.1419 0.6519 0.6519 0.6627 0.6627 2.6423 2.6423 k = 0.0204 0.0353-0.0000 ( 2881 PWs) bands (ev): -9.7585 -9.7585 -9.7301 -9.7301 -2.1253 -2.1253 -1.5734 -1.5734 0.1256 0.1256 0.1713 0.1713 0.6806 0.6806 0.6927 0.6927 2.6204 2.6204 k = 0.0136 0.0236-0.0000 ( 2877 PWs) bands (ev): -9.7621 -9.7621 -9.7337 -9.7337 -2.1300 -2.1300 -1.5767 -1.5767 0.1453 0.1453 0.1918 0.1918 0.7026 0.7026 0.7158 0.7158 2.6040 2.6040 k = 0.0068 0.0118-0.0000 ( 2883 PWs) bands (ev): -9.7643 -9.7643 -9.7359 -9.7359 -2.1328 -2.1328 -1.5787 -1.5787 0.1570 0.1570 0.2039 0.2039 0.7163 0.7163 0.7304 0.7304 2.5939 2.5939 k = 0.0000 0.0000 0.0000 ( 2879 PWs) bands (ev): -9.7651 -9.7651 -9.7366 -9.7366 -2.1338 -2.1338 -1.5794 -1.5794 0.1609 0.1609 0.2079 0.2079 0.7210 0.7210 0.7354 0.7354 2.5905 2.5905 k = 0.0000 0.0000 0.0000 ( 2879 PWs) bands (ev): -9.7651 -9.7651 -9.7366 -9.7366 -2.1338 -2.1338 -1.5794 -1.5794 0.1609 0.1609 0.2079 0.2079 0.7210 0.7210 0.7354 0.7354 2.5905 2.5905 k = 0.0000 0.0000 0.0136 ( 2885 PWs) bands (ev): -9.7650 -9.7650 -9.7367 -9.7367 -2.1323 -2.1323 -1.5815 -1.5815 0.1610 0.1610 0.2077 0.2077 0.7210 0.7210 0.7354 0.7354 2.5961 2.5961 k = 0.0000 0.0000 0.0273 ( 2879 PWs) bands (ev): -9.7647 -9.7647 -9.7370 -9.7370 -2.1280 -2.1280 -1.5879 -1.5879 0.1613 0.1613 0.2069 0.2069 0.7212 0.7212 0.7352 0.7352 2.6129 2.6129 k = 0.0000 0.0000 0.0409 ( 2885 PWs) bands (ev): -9.7643 -9.7643 -9.7374 -9.7374 -2.1207 -2.1207 -1.5983 -1.5983 0.1617 0.1617 0.2057 0.2057 0.7214 0.7214 0.7350 0.7350 2.6407 2.6407 k = 0.0000 0.0000 0.0546 ( 2867 PWs) bands (ev): -9.7637 -9.7637 -9.7380 -9.7380 -2.1106 -2.1106 -1.6126 -1.6126 0.1624 0.1624 0.2041 0.2041 0.7217 0.7217 0.7347 0.7347 2.6792 2.6792 k = 0.0000 0.0000 0.0682 ( 2879 PWs) bands (ev): -9.7629 -9.7629 -9.7388 -9.7388 -2.0978 -2.0978 -1.6305 -1.6305 0.1632 0.1632 0.2021 0.2021 0.7221 0.7221 0.7343 0.7343 2.7279 2.7279 k = 0.0000 0.0000 0.0819 ( 2897 PWs) bands (ev): -9.7620 -9.7620 -9.7397 -9.7397 -2.0824 -2.0824 -1.6516 -1.6516 0.1642 0.1642 0.1998 0.1998 0.7226 0.7226 0.7338 0.7338 2.7864 2.7864 k = 0.0000 0.0000 0.0955 ( 2903 PWs) bands (ev): -9.7610 -9.7610 -9.7408 -9.7408 -2.0644 -2.0644 -1.6754 -1.6754 0.1654 0.1654 0.1973 0.1973 0.7231 0.7231 0.7333 0.7333 2.8541 2.8541 k = 0.0000 0.0000 0.1092 ( 2903 PWs) bands (ev): -9.7598 -9.7598 -9.7420 -9.7420 -2.0440 -2.0440 -1.7016 -1.7016 0.1668 0.1668 0.1947 0.1947 0.7237 0.7237 0.7327 0.7327 2.9303 2.9303 k = 0.0000 0.0000 0.1228 ( 2891 PWs) bands (ev): -9.7585 -9.7585 -9.7433 -9.7433 -2.0214 -2.0214 -1.7297 -1.7297 0.1684 0.1684 0.1919 0.1919 0.7244 0.7244 0.7320 0.7320 3.0143 3.0143 k = 0.0000 0.0000 0.1365 ( 2909 PWs) bands (ev): -9.7571 -9.7571 -9.7447 -9.7447 -1.9967 -1.9967 -1.7592 -1.7592 0.1701 0.1701 0.1892 0.1892 0.7251 0.7251 0.7313 0.7313 3.1055 3.1055 k = 0.0000 0.0000 0.1501 ( 2909 PWs) bands (ev): -9.7556 -9.7556 -9.7462 -9.7462 -1.9703 -1.9703 -1.7897 -1.7897 0.1720 0.1720 0.1864 0.1864 0.7258 0.7258 0.7306 0.7306 3.2030 3.2030 k = 0.0000 0.0000 0.1638 ( 2910 PWs) bands (ev): -9.7541 -9.7541 -9.7478 -9.7478 -1.9423 -1.9423 -1.8207 -1.8207 0.1741 0.1741 0.1837 0.1837 0.7266 0.7266 0.7298 0.7298 3.3062 3.3062 k = 0.0000 0.0000 0.1774 ( 2910 PWs) bands (ev): -9.7525 -9.7525 -9.7493 -9.7493 -1.9130 -1.9130 -1.8519 -1.8519 0.1763 0.1763 0.1811 0.1811 0.7274 0.7274 0.7290 0.7290 3.4141 3.4141 k = 0.0000 0.0000 0.1911 ( 2916 PWs) bands (ev): -9.7509 -9.7509 -9.7509 -9.7509 -1.8828 -1.8828 -1.8828 -1.8828 0.1787 0.1787 0.1787 0.1787 0.7282 0.7282 0.7282 0.7282 3.5259 3.5259 k = 0.0000 0.0000 0.1911 ( 2916 PWs) bands (ev): -9.7509 -9.7509 -9.7509 -9.7509 -1.8828 -1.8828 -1.8828 -1.8828 0.1787 0.1787 0.1787 0.1787 0.7282 0.7282 0.7282 0.7282 3.5259 3.5259 k = 0.0116 0.0067 0.1911 ( 2914 PWs) bands (ev): -9.7502 -9.7502 -9.7502 -9.7502 -1.8820 -1.8820 -1.8820 -1.8820 0.1749 0.1749 0.1749 0.1749 0.7235 0.7235 0.7235 0.7235 3.5291 3.5291 k = 0.0233 0.0134 0.1911 ( 2910 PWs) bands (ev): -9.7481 -9.7481 -9.7481 -9.7481 -1.8795 -1.8795 -1.8795 -1.8795 0.1634 0.1634 0.1634 0.1634 0.7099 0.7099 0.7099 0.7099 3.5383 3.5383 k = 0.0349 0.0201 0.1911 ( 2914 PWs) bands (ev): -9.7445 -9.7445 -9.7445 -9.7445 -1.8755 -1.8755 -1.8755 -1.8755 0.1439 0.1439 0.1439 0.1439 0.6882 0.6882 0.6882 0.6882 3.5531 3.5531 k = 0.0465 0.0269 0.1911 ( 2922 PWs) bands (ev): -9.7396 -9.7396 -9.7396 -9.7396 -1.8698 -1.8698 -1.8698 -1.8698 0.1161 0.1161 0.1161 0.1161 0.6598 0.6598 0.6598 0.6598 3.5729 3.5729 k = 0.0581 0.0336 0.1911 ( 2914 PWs) bands (ev): -9.7333 -9.7333 -9.7333 -9.7333 -1.8626 -1.8626 -1.8626 -1.8626 0.0794 0.0794 0.0794 0.0794 0.6264 0.6264 0.6264 0.6264 3.5967 3.5967 k = 0.0698 0.0403 0.1911 ( 2914 PWs) bands (ev): -9.7256 -9.7256 -9.7256 -9.7256 -1.8539 -1.8539 -1.8539 -1.8539 0.0336 0.0336 0.0336 0.0336 0.5898 0.5898 0.5898 0.5898 3.6237 3.6237 k = 0.0814 0.0470 0.1911 ( 2910 PWs) bands (ev): -9.7165 -9.7165 -9.7165 -9.7165 -1.8437 -1.8437 -1.8437 -1.8437 -0.0217 -0.0217 -0.0217 -0.0217 0.5516 0.5516 0.5516 0.5516 3.6530 3.6530 k = 0.0930 0.0537 0.1911 ( 2900 PWs) bands (ev): -9.7061 -9.7061 -9.7061 -9.7061 -1.8321 -1.8321 -1.8321 -1.8321 -0.0860 -0.0860 -0.0860 -0.0860 0.5130 0.5130 0.5130 0.5130 3.6839 3.6839 k = 0.1047 0.0604 0.1911 ( 2900 PWs) bands (ev): -9.6945 -9.6945 -9.6945 -9.6945 -1.8192 -1.8192 -1.8192 -1.8192 -0.1588 -0.1588 -0.1588 -0.1588 0.4749 0.4749 0.4749 0.4749 3.7158 3.7158 k = 0.1163 0.0671 0.1911 ( 2896 PWs) bands (ev): -9.6816 -9.6816 -9.6816 -9.6816 -1.8050 -1.8050 -1.8050 -1.8050 -0.2391 -0.2391 -0.2391 -0.2391 0.4376 0.4376 0.4376 0.4376 3.7482 3.7482 k = 0.1279 0.0738 0.1911 ( 2896 PWs) bands (ev): -9.6675 -9.6675 -9.6675 -9.6675 -1.7898 -1.7898 -1.7898 -1.7898 -0.3257 -0.3257 -0.3257 -0.3257 0.4013 0.4013 0.4013 0.4013 3.7808 3.7808 k = 0.1395 0.0806 0.1911 ( 2884 PWs) bands (ev): -9.6522 -9.6522 -9.6522 -9.6522 -1.7738 -1.7738 -1.7738 -1.7738 -0.4174 -0.4174 -0.4174 -0.4174 0.3659 0.3659 0.3659 0.3659 3.8132 3.8132 k = 0.1512 0.0873 0.1911 ( 2884 PWs) bands (ev): -9.6359 -9.6359 -9.6359 -9.6359 -1.7570 -1.7570 -1.7570 -1.7570 -0.5127 -0.5127 -0.5127 -0.5127 0.3314 0.3314 0.3314 0.3314 3.8453 3.8453 k = 0.1628 0.0940 0.1911 ( 2876 PWs) bands (ev): -9.6185 -9.6185 -9.6185 -9.6185 -1.7399 -1.7399 -1.7399 -1.7399 -0.6105 -0.6105 -0.6105 -0.6105 0.2976 0.2976 0.2976 0.2976 3.8769 3.8769 k = 0.1744 0.1007 0.1911 ( 2880 PWs) bands (ev): -9.6001 -9.6001 -9.6001 -9.6001 -1.7229 -1.7229 -1.7229 -1.7229 -0.7093 -0.7093 -0.7093 -0.7093 0.2644 0.2644 0.2644 0.2644 3.9077 3.9077 k = 0.1860 0.1074 0.1911 ( 2878 PWs) bands (ev): -9.5808 -9.5808 -9.5808 -9.5808 -1.7065 -1.7065 -1.7065 -1.7065 -0.8079 -0.8079 -0.8079 -0.8079 0.2318 0.2318 0.2318 0.2318 3.9375 3.9375 k = 0.1977 0.1141 0.1911 ( 2874 PWs) bands (ev): -9.5607 -9.5607 -9.5607 -9.5607 -1.6919 -1.6919 -1.6919 -1.6919 -0.9045 -0.9045 -0.9045 -0.9045 0.1998 0.1998 0.1998 0.1998 3.9662 3.9662 k = 0.2093 0.1208 0.1911 ( 2880 PWs) bands (ev): -9.5398 -9.5398 -9.5398 -9.5398 -1.6803 -1.6803 -1.6803 -1.6803 -0.9972 -0.9972 -0.9972 -0.9972 0.1682 0.1682 0.1682 0.1682 3.9935 3.9935 k = 0.2209 0.1276 0.1911 ( 2884 PWs) bands (ev): -9.5183 -9.5183 -9.5183 -9.5183 -1.6740 -1.6740 -1.6740 -1.6740 -1.0833 -1.0833 -1.0833 -1.0833 0.1373 0.1373 0.1373 0.1373 4.0190 4.0190 k = 0.2326 0.1343 0.1911 ( 2884 PWs) bands (ev): -9.4962 -9.4962 -9.4962 -9.4962 -1.6765 -1.6765 -1.6765 -1.6765 -1.1590 -1.1590 -1.1590 -1.1590 0.1070 0.1070 0.1070 0.1070 4.0424 4.0424 k = 0.2442 0.1410 0.1911 ( 2874 PWs) bands (ev): -9.4737 -9.4737 -9.4737 -9.4737 -1.6920 -1.6920 -1.6920 -1.6920 -1.2196 -1.2196 -1.2196 -1.2196 0.0775 0.0775 0.0775 0.0775 4.0633 4.0633 k = 0.2558 0.1477 0.1911 ( 2868 PWs) bands (ev): -9.4507 -9.4507 -9.4507 -9.4507 -1.7242 -1.7242 -1.7242 -1.7242 -1.2612 -1.2612 -1.2612 -1.2612 0.0488 0.0488 0.0488 0.0488 4.0813 4.0813 k = 0.2674 0.1544 0.1911 ( 2874 PWs) bands (ev): -9.4276 -9.4276 -9.4276 -9.4276 -1.7734 -1.7734 -1.7734 -1.7734 -1.2832 -1.2832 -1.2832 -1.2832 0.0209 0.0209 0.0209 0.0209 4.0960 4.0960 k = 0.2791 0.1611 0.1911 ( 2876 PWs) bands (ev): -9.4043 -9.4043 -9.4043 -9.4043 -1.8360 -1.8360 -1.8360 -1.8360 -1.2890 -1.2890 -1.2890 -1.2890 -0.0060 -0.0060 -0.0060 -0.0060 4.1069 4.1069 k = 0.2907 0.1678 0.1911 ( 2880 PWs) bands (ev): -9.3810 -9.3810 -9.3810 -9.3810 -1.9069 -1.9069 -1.9069 -1.9069 -1.2835 -1.2835 -1.2835 -1.2835 -0.0318 -0.0318 -0.0318 -0.0318 4.1137 4.1137 k = 0.3023 0.1745 0.1911 ( 2876 PWs) bands (ev): -9.3578 -9.3578 -9.3578 -9.3578 -1.9822 -1.9822 -1.9822 -1.9822 -1.2707 -1.2707 -1.2707 -1.2707 -0.0565 -0.0565 -0.0565 -0.0565 4.1161 4.1161 k = 0.3140 0.1813 0.1911 ( 2876 PWs) bands (ev): -9.3348 -9.3348 -9.3348 -9.3348 -2.0587 -2.0587 -2.0587 -2.0587 -1.2533 -1.2533 -1.2533 -1.2533 -0.0799 -0.0799 -0.0799 -0.0799 4.1141 4.1141 k = 0.3256 0.1880 0.1911 ( 2876 PWs) bands (ev): -9.3123 -9.3123 -9.3123 -9.3123 -2.1347 -2.1347 -2.1347 -2.1347 -1.2333 -1.2333 -1.2333 -1.2333 -0.1020 -0.1020 -0.1020 -0.1020 4.1077 4.1077 k = 0.3372 0.1947 0.1911 ( 2878 PWs) bands (ev): -9.2903 -9.2903 -9.2903 -9.2903 -2.2088 -2.2088 -2.2088 -2.2088 -1.2117 -1.2117 -1.2117 -1.2117 -0.1227 -0.1227 -0.1227 -0.1227 4.0971 4.0971 k = 0.3488 0.2014 0.1911 ( 2882 PWs) bands (ev): -9.2690 -9.2690 -9.2690 -9.2690 -2.2801 -2.2801 -2.2801 -2.2801 -1.1895 -1.1895 -1.1895 -1.1895 -0.1420 -0.1420 -0.1420 -0.1420 4.0828 4.0828 k = 0.3605 0.2081 0.1911 ( 2882 PWs) bands (ev): -9.2485 -9.2485 -9.2485 -9.2485 -2.3479 -2.3479 -2.3479 -2.3479 -1.1673 -1.1673 -1.1673 -1.1673 -0.1598 -0.1598 -0.1598 -0.1598 4.0652 4.0652 k = 0.3721 0.2148 0.1911 ( 2882 PWs) bands (ev): -9.2290 -9.2290 -9.2290 -9.2290 -2.4118 -2.4118 -2.4118 -2.4118 -1.1456 -1.1456 -1.1456 -1.1456 -0.1761 -0.1761 -0.1761 -0.1761 4.0452 4.0452 k = 0.3837 0.2215 0.1911 ( 2872 PWs) bands (ev): -9.2106 -9.2106 -9.2106 -9.2106 -2.4713 -2.4713 -2.4713 -2.4713 -1.1247 -1.1247 -1.1247 -1.1247 -0.1909 -0.1909 -0.1909 -0.1909 4.0234 4.0234 k = 0.3953 0.2283 0.1911 ( 2868 PWs) bands (ev): -9.1934 -9.1934 -9.1934 -9.1934 -2.5261 -2.5261 -2.5261 -2.5261 -1.1050 -1.1050 -1.1050 -1.1050 -0.2040 -0.2040 -0.2040 -0.2040 4.0008 4.0008 k = 0.4070 0.2350 0.1911 ( 2868 PWs) bands (ev): -9.1777 -9.1777 -9.1777 -9.1777 -2.5759 -2.5759 -2.5759 -2.5759 -1.0867 -1.0867 -1.0867 -1.0867 -0.2157 -0.2157 -0.2157 -0.2157 3.9780 3.9780 k = 0.4186 0.2417 0.1911 ( 2868 PWs) bands (ev): -9.1634 -9.1634 -9.1634 -9.1634 -2.6203 -2.6203 -2.6203 -2.6203 -1.0702 -1.0702 -1.0702 -1.0702 -0.2257 -0.2257 -0.2257 -0.2257 3.9558 3.9558 k = 0.4302 0.2484 0.1911 ( 2880 PWs) bands (ev): -9.1508 -9.1508 -9.1508 -9.1508 -2.6593 -2.6593 -2.6593 -2.6593 -1.0555 -1.0555 -1.0555 -1.0555 -0.2343 -0.2343 -0.2343 -0.2343 3.9351 3.9351 k = 0.4419 0.2551 0.1911 ( 2874 PWs) bands (ev): -9.1400 -9.1400 -9.1400 -9.1400 -2.6926 -2.6926 -2.6926 -2.6926 -1.0428 -1.0428 -1.0428 -1.0428 -0.2415 -0.2415 -0.2415 -0.2415 3.9164 3.9164 k = 0.4535 0.2618 0.1911 ( 2878 PWs) bands (ev): -9.1309 -9.1309 -9.1309 -9.1309 -2.7201 -2.7201 -2.7201 -2.7201 -1.0323 -1.0323 -1.0323 -1.0323 -0.2472 -0.2472 -0.2472 -0.2472 3.9003 3.9003 k = 0.4651 0.2685 0.1911 ( 2874 PWs) bands (ev): -9.1238 -9.1238 -9.1238 -9.1238 -2.7416 -2.7416 -2.7416 -2.7416 -1.0240 -1.0240 -1.0240 -1.0240 -0.2516 -0.2516 -0.2516 -0.2516 3.8873 3.8873 k = 0.4767 0.2752 0.1911 ( 2884 PWs) bands (ev): -9.1187 -9.1187 -9.1187 -9.1187 -2.7570 -2.7570 -2.7570 -2.7570 -1.0180 -1.0180 -1.0180 -1.0180 -0.2547 -0.2547 -0.2547 -0.2547 3.8777 3.8777 k = 0.4884 0.2820 0.1911 ( 2888 PWs) bands (ev): -9.1156 -9.1156 -9.1156 -9.1156 -2.7663 -2.7663 -2.7663 -2.7663 -1.0144 -1.0144 -1.0144 -1.0144 -0.2566 -0.2566 -0.2566 -0.2566 3.8719 3.8719 k = 0.5000 0.2887 0.1911 ( 2868 PWs) bands (ev): -9.1146 -9.1146 -9.1146 -9.1146 -2.7694 -2.7694 -2.7694 -2.7694 -1.0132 -1.0132 -1.0132 -1.0132 -0.2572 -0.2572 -0.2572 -0.2572 3.8699 3.8699 k = 0.5000 0.2887 0.1911 ( 2868 PWs) bands (ev): -9.1146 -9.1146 -9.1146 -9.1146 -2.7694 -2.7694 -2.7694 -2.7694 -1.0132 -1.0132 -1.0132 -1.0132 -0.2572 -0.2572 -0.2572 -0.2572 3.8699 3.8699 k = 0.4933 0.3002 0.1911 ( 2884 PWs) bands (ev): -9.1143 -9.1143 -9.1143 -9.1143 -2.7683 -2.7683 -2.7682 -2.7682 -1.0134 -1.0134 -1.0132 -1.0132 -0.2629 -0.2629 -0.2626 -0.2626 3.8719 3.8724 k = 0.4867 0.3118 0.1911 ( 2888 PWs) bands (ev): -9.1134 -9.1134 -9.1134 -9.1134 -2.7649 -2.7649 -2.7649 -2.7649 -1.0137 -1.0137 -1.0133 -1.0133 -0.2796 -0.2796 -0.2791 -0.2791 3.8792 3.8808 k = 0.4800 0.3233 0.1911 ( 2888 PWs) bands (ev): -9.1119 -9.1119 -9.1119 -9.1119 -2.7593 -2.7593 -2.7592 -2.7592 -1.0144 -1.0144 -1.0137 -1.0137 -0.3066 -0.3066 -0.3059 -0.3059 3.8917 3.8929 k = 0.4733 0.3349 0.1911 ( 2888 PWs) bands (ev): -9.1098 -9.1098 -9.1098 -9.1098 -2.7515 -2.7515 -2.7514 -2.7514 -1.0155 -1.0155 -1.0146 -1.0146 -0.3431 -0.3431 -0.3421 -0.3421 3.9060 3.9089 k = 0.4667 0.3464 0.1911 ( 2888 PWs) bands (ev): -9.1072 -9.1072 -9.1072 -9.1072 -2.7414 -2.7414 -2.7413 -2.7413 -1.0176 -1.0176 -1.0164 -1.0164 -0.3876 -0.3876 -0.3863 -0.3863 3.9246 3.9246 k = 0.4600 0.3580 0.1911 ( 2888 PWs) bands (ev): -9.1041 -9.1041 -9.1041 -9.1041 -2.7292 -2.7292 -2.7290 -2.7290 -1.0211 -1.0211 -1.0195 -1.0195 -0.4385 -0.4385 -0.4369 -0.4369 3.9471 3.9508 k = 0.4533 0.3695 0.1911 ( 2890 PWs) bands (ev): -9.1005 -9.1005 -9.1005 -9.1005 -2.7147 -2.7147 -2.7146 -2.7146 -1.0269 -1.0269 -1.0250 -1.0250 -0.4939 -0.4939 -0.4918 -0.4918 3.9710 3.9743 k = 0.4467 0.3811 0.1911 ( 2894 PWs) bands (ev): -9.0965 -9.0965 -9.0965 -9.0965 -2.6982 -2.6982 -2.6979 -2.6979 -1.0362 -1.0362 -1.0338 -1.0338 -0.5513 -0.5513 -0.5487 -0.5487 3.9977 4.0016 k = 0.4400 0.3926 0.1911 ( 2890 PWs) bands (ev): -9.0920 -9.0920 -9.0920 -9.0920 -2.6795 -2.6795 -2.6792 -2.6792 -1.0509 -1.0509 -1.0480 -1.0480 -0.6077 -0.6077 -0.6046 -0.6046 4.0260 4.0260 k = 0.4333 0.4041 0.1911 ( 2894 PWs) bands (ev): -9.0872 -9.0872 -9.0872 -9.0872 -2.6587 -2.6587 -2.6584 -2.6584 -1.0731 -1.0731 -1.0696 -1.0696 -0.6598 -0.6598 -0.6563 -0.6563 4.0569 4.0569 k = 0.4267 0.4157 0.1911 ( 2894 PWs) bands (ev): -9.0821 -9.0821 -9.0821 -9.0821 -2.6360 -2.6360 -2.6356 -2.6356 -1.1050 -1.1050 -1.1011 -1.1011 -0.7043 -0.7043 -0.7004 -0.7004 4.0924 4.0956 k = 0.4200 0.4272 0.1911 ( 2894 PWs) bands (ev): -9.0768 -9.0768 -9.0768 -9.0768 -2.6113 -2.6113 -2.6109 -2.6109 -1.1479 -1.1479 -1.1438 -1.1438 -0.7390 -0.7390 -0.7349 -0.7349 4.1252 4.1252 k = 0.4133 0.4388 0.1911 ( 2884 PWs) bands (ev): -9.0714 -9.0714 -9.0714 -9.0714 -2.5847 -2.5847 -2.5842 -2.5842 -1.2012 -1.2012 -1.1971 -1.1971 -0.7635 -0.7635 -0.7594 -0.7594 4.1626 4.1626 k = 0.4067 0.4503 0.1911 ( 2884 PWs) bands (ev): -9.0659 -9.0659 -9.0659 -9.0659 -2.5564 -2.5564 -2.5558 -2.5558 -1.2628 -1.2628 -1.2587 -1.2587 -0.7794 -0.7794 -0.7754 -0.7754 4.2023 4.2023 k = 0.4000 0.4619 0.1911 ( 2880 PWs) bands (ev): -9.0603 -9.0603 -9.0603 -9.0603 -2.5265 -2.5265 -2.5258 -2.5258 -1.3298 -1.3298 -1.3258 -1.3258 -0.7887 -0.7887 -0.7849 -0.7849 4.2442 4.2442 k = 0.3933 0.4734 0.1911 ( 2880 PWs) bands (ev): -9.0549 -9.0549 -9.0549 -9.0549 -2.4952 -2.4952 -2.4944 -2.4944 -1.3997 -1.3997 -1.3958 -1.3958 -0.7934 -0.7934 -0.7898 -0.7898 4.2885 4.2885 k = 0.3867 0.4850 0.1911 ( 2876 PWs) bands (ev): -9.0496 -9.0496 -9.0496 -9.0496 -2.4626 -2.4626 -2.4617 -2.4617 -1.4703 -1.4703 -1.4665 -1.4665 -0.7950 -0.7950 -0.7916 -0.7916 4.3350 4.3350 k = 0.3800 0.4965 0.1911 ( 2872 PWs) bands (ev): -9.0446 -9.0446 -9.0446 -9.0446 -2.4293 -2.4293 -2.4282 -2.4282 -1.5399 -1.5399 -1.5361 -1.5361 -0.7946 -0.7946 -0.7914 -0.7914 4.3837 4.3837 k = 0.3733 0.5081 0.1911 ( 2876 PWs) bands (ev): -9.0400 -9.0400 -9.0400 -9.0400 -2.3957 -2.3957 -2.3943 -2.3943 -1.6069 -1.6069 -1.6030 -1.6030 -0.7929 -0.7929 -0.7899 -0.7899 4.4346 4.4346 k = 0.3667 0.5196 0.1911 ( 2864 PWs) bands (ev): -9.0358 -9.0358 -9.0358 -9.0358 -2.3624 -2.3624 -2.3608 -2.3608 -1.6697 -1.6697 -1.6657 -1.6657 -0.7907 -0.7907 -0.7877 -0.7877 4.4873 4.4873 k = 0.3600 0.5312 0.1911 ( 2862 PWs) bands (ev): -9.0322 -9.0322 -9.0322 -9.0322 -2.3307 -2.3307 -2.3287 -2.3287 -1.7267 -1.7267 -1.7224 -1.7224 -0.7882 -0.7882 -0.7853 -0.7853 4.5416 4.5416 k = 0.3533 0.5427 0.1911 ( 2868 PWs) bands (ev): -9.0292 -9.0292 -9.0292 -9.0292 -2.3021 -2.3021 -2.2997 -2.2997 -1.7757 -1.7757 -1.7711 -1.7711 -0.7858 -0.7858 -0.7830 -0.7830 4.5964 4.5964 k = 0.3467 0.5543 0.1911 ( 2870 PWs) bands (ev): -9.0270 -9.0270 -9.0270 -9.0270 -2.2788 -2.2788 -2.2760 -2.2760 -1.8140 -1.8140 -1.8091 -1.8091 -0.7839 -0.7839 -0.7811 -0.7811 4.6496 4.6497 k = 0.3400 0.5658 0.1911 ( 2874 PWs) bands (ev): -9.0256 -9.0256 -9.0256 -9.0256 -2.2634 -2.2634 -2.2604 -2.2604 -1.8386 -1.8386 -1.8334 -1.8334 -0.7825 -0.7825 -0.7798 -0.7798 4.6948 4.6948 k = 0.3333 0.5774 0.1911 ( 2874 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2582 -2.2582 -2.2550 -2.2550 -1.8471 -1.8471 -1.8417 -1.8417 -0.7821 -0.7821 -0.7794 -0.7794 4.7149 4.7149 k = 0.3333 0.5774 0.1911 ( 2874 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2582 -2.2582 -2.2550 -2.2550 -1.8471 -1.8471 -1.8417 -1.8417 -0.7821 -0.7821 -0.7794 -0.7794 4.7149 4.7149 k = 0.3265 0.5656 0.1911 ( 2876 PWs) bands (ev): -9.0256 -9.0256 -9.0256 -9.0256 -2.2632 -2.2632 -2.2602 -2.2602 -1.8387 -1.8387 -1.8334 -1.8334 -0.7826 -0.7826 -0.7799 -0.7799 4.6947 4.6947 k = 0.3197 0.5538 0.1911 ( 2866 PWs) bands (ev): -9.0273 -9.0273 -9.0273 -9.0273 -2.2764 -2.2764 -2.2736 -2.2736 -1.8154 -1.8154 -1.8104 -1.8104 -0.7843 -0.7843 -0.7816 -0.7816 4.6513 4.6513 k = 0.3129 0.5420 0.1911 ( 2866 PWs) bands (ev): -9.0301 -9.0301 -9.0301 -9.0301 -2.2941 -2.2941 -2.2917 -2.2917 -1.7810 -1.7810 -1.7763 -1.7763 -0.7873 -0.7873 -0.7845 -0.7845 4.6027 4.6027 k = 0.3061 0.5302 0.1911 ( 2878 PWs) bands (ev): -9.0343 -9.0343 -9.0343 -9.0343 -2.3131 -2.3131 -2.3110 -2.3110 -1.7385 -1.7385 -1.7341 -1.7341 -0.7916 -0.7916 -0.7887 -0.7887 4.5551 4.5551 k = 0.2993 0.5184 0.1911 ( 2868 PWs) bands (ev): -9.0397 -9.0397 -9.0397 -9.0397 -2.3310 -2.3310 -2.3292 -2.3292 -1.6906 -1.6906 -1.6863 -1.6863 -0.7972 -0.7972 -0.7942 -0.7942 4.5113 4.5169 k = 0.2925 0.5067 0.1911 ( 2868 PWs) bands (ev): -9.0465 -9.0465 -9.0465 -9.0465 -2.3462 -2.3462 -2.3447 -2.3447 -1.6387 -1.6387 -1.6346 -1.6346 -0.8041 -0.8041 -0.8010 -0.8010 4.4709 4.4709 k = 0.2857 0.4949 0.1911 ( 2870 PWs) bands (ev): -9.0547 -9.0547 -9.0547 -9.0547 -2.3577 -2.3577 -2.3563 -2.3563 -1.5843 -1.5843 -1.5801 -1.5801 -0.8121 -0.8121 -0.8089 -0.8089 4.4353 4.4414 k = 0.2789 0.4831 0.1911 ( 2874 PWs) bands (ev): -9.0643 -9.0643 -9.0643 -9.0643 -2.3648 -2.3648 -2.3636 -2.3636 -1.5281 -1.5281 -1.5239 -1.5239 -0.8210 -0.8210 -0.8176 -0.8176 4.4042 4.4042 k = 0.2721 0.4713 0.1911 ( 2882 PWs) bands (ev): -9.0752 -9.0752 -9.0752 -9.0752 -2.3671 -2.3671 -2.3659 -2.3659 -1.4712 -1.4712 -1.4669 -1.4669 -0.8304 -0.8304 -0.8268 -0.8268 4.3776 4.3834 k = 0.2653 0.4595 0.1911 ( 2882 PWs) bands (ev): -9.0876 -9.0876 -9.0876 -9.0876 -2.3642 -2.3642 -2.3631 -2.3631 -1.4144 -1.4144 -1.4099 -1.4099 -0.8398 -0.8398 -0.8358 -0.8358 4.3552 4.3552 k = 0.2585 0.4477 0.1911 ( 2878 PWs) bands (ev): -9.1013 -9.1013 -9.1013 -9.1013 -2.3560 -2.3560 -2.3550 -2.3550 -1.3589 -1.3589 -1.3541 -1.3541 -0.8481 -0.8481 -0.8438 -0.8438 4.3366 4.3419 k = 0.2517 0.4360 0.1911 ( 2870 PWs) bands (ev): -9.1163 -9.1163 -9.1163 -9.1163 -2.3423 -2.3423 -2.3414 -2.3414 -1.3064 -1.3064 -1.3012 -1.3012 -0.8539 -0.8539 -0.8492 -0.8492 4.3215 4.3215 k = 0.2449 0.4242 0.1911 ( 2872 PWs) bands (ev): -9.1327 -9.1327 -9.1327 -9.1327 -2.3233 -2.3233 -2.3224 -2.3224 -1.2590 -1.2590 -1.2535 -1.2535 -0.8551 -0.8551 -0.8500 -0.8500 4.3094 4.3094 k = 0.2381 0.4124 0.1911 ( 2880 PWs) bands (ev): -9.1502 -9.1502 -9.1502 -9.1502 -2.2989 -2.2989 -2.2981 -2.2981 -1.2196 -1.2196 -1.2139 -1.2139 -0.8487 -0.8487 -0.8434 -0.8434 4.2997 4.2998 k = 0.2313 0.4006 0.1911 ( 2880 PWs) bands (ev): -9.1688 -9.1688 -9.1688 -9.1688 -2.2692 -2.2692 -2.2684 -2.2684 -1.1911 -1.1911 -1.1854 -1.1854 -0.8316 -0.8316 -0.8264 -0.8264 4.2919 4.2979 k = 0.2245 0.3888 0.1911 ( 2880 PWs) bands (ev): -9.1885 -9.1885 -9.1885 -9.1885 -2.2344 -2.2344 -2.2336 -2.2336 -1.1750 -1.1750 -1.1697 -1.1697 -0.8024 -0.8024 -0.7975 -0.7975 4.2852 4.2852 k = 0.2177 0.3770 0.1911 ( 2868 PWs) bands (ev): -9.2091 -9.2091 -9.2091 -9.2091 -2.1947 -2.1947 -2.1939 -2.1939 -1.1705 -1.1705 -1.1658 -1.1658 -0.7618 -0.7618 -0.7575 -0.7575 4.2790 4.2791 k = 0.2109 0.3653 0.1911 ( 2872 PWs) bands (ev): -9.2305 -9.2305 -9.2305 -9.2305 -2.1503 -2.1503 -2.1495 -2.1495 -1.1749 -1.1749 -1.1709 -1.1709 -0.7124 -0.7124 -0.7088 -0.7088 4.2729 4.2786 k = 0.2041 0.3535 0.1911 ( 2872 PWs) bands (ev): -9.2527 -9.2527 -9.2527 -9.2527 -2.1017 -2.1017 -2.1009 -2.1009 -1.1854 -1.1854 -1.1819 -1.1819 -0.6572 -0.6572 -0.6542 -0.6542 4.2662 4.2713 k = 0.1973 0.3417 0.1911 ( 2872 PWs) bands (ev): -9.2755 -9.2755 -9.2755 -9.2755 -2.0494 -2.0494 -2.0486 -2.0486 -1.1994 -1.1994 -1.1964 -1.1964 -0.5983 -0.5983 -0.5957 -0.5957 4.2573 4.2573 k = 0.1905 0.3299 0.1911 ( 2886 PWs) bands (ev): -9.2989 -9.2989 -9.2989 -9.2989 -1.9940 -1.9940 -1.9932 -1.9932 -1.2151 -1.2151 -1.2124 -1.2124 -0.5371 -0.5371 -0.5350 -0.5350 4.2471 4.2485 k = 0.1837 0.3181 0.1911 ( 2874 PWs) bands (ev): -9.3226 -9.3226 -9.3226 -9.3226 -1.9365 -1.9365 -1.9356 -1.9356 -1.2304 -1.2304 -1.2280 -1.2280 -0.4749 -0.4749 -0.4730 -0.4730 4.2348 4.2351 k = 0.1769 0.3063 0.1911 ( 2878 PWs) bands (ev): -9.3465 -9.3465 -9.3465 -9.3465 -1.8783 -1.8783 -1.8774 -1.8774 -1.2435 -1.2435 -1.2413 -1.2413 -0.4123 -0.4123 -0.4107 -0.4107 4.2201 4.2201 k = 0.1701 0.2946 0.1911 ( 2876 PWs) bands (ev): -9.3707 -9.3707 -9.3707 -9.3707 -1.8214 -1.8214 -1.8205 -1.8205 -1.2521 -1.2521 -1.2501 -1.2501 -0.3499 -0.3499 -0.3485 -0.3485 4.2030 4.2071 k = 0.1633 0.2828 0.1911 ( 2876 PWs) bands (ev): -9.3948 -9.3948 -9.3948 -9.3948 -1.7686 -1.7686 -1.7677 -1.7677 -1.2531 -1.2531 -1.2513 -1.2513 -0.2880 -0.2880 -0.2868 -0.2868 4.1831 4.1831 k = 0.1565 0.2710 0.1911 ( 2878 PWs) bands (ev): -9.4189 -9.4189 -9.4189 -9.4189 -1.7236 -1.7236 -1.7227 -1.7227 -1.2429 -1.2429 -1.2412 -1.2412 -0.2271 -0.2271 -0.2261 -0.2261 4.1609 4.1644 k = 0.1497 0.2592 0.1911 ( 2876 PWs) bands (ev): -9.4428 -9.4428 -9.4428 -9.4428 -1.6901 -1.6901 -1.6893 -1.6893 -1.2178 -1.2178 -1.2162 -1.2162 -0.1674 -0.1674 -0.1665 -0.1665 4.1367 4.1396 k = 0.1429 0.2474 0.1911 ( 2876 PWs) bands (ev): -9.4664 -9.4664 -9.4664 -9.4664 -1.6699 -1.6699 -1.6692 -1.6692 -1.1759 -1.1759 -1.1746 -1.1746 -0.1091 -0.1091 -0.1083 -0.1083 4.1104 4.1128 k = 0.1361 0.2357 0.1911 ( 2884 PWs) bands (ev): -9.4896 -9.4896 -9.4896 -9.4896 -1.6621 -1.6621 -1.6616 -1.6616 -1.1184 -1.1184 -1.1173 -1.1173 -0.0524 -0.0524 -0.0517 -0.0517 4.0827 4.0843 k = 0.1293 0.2239 0.1911 ( 2880 PWs) bands (ev): -9.5123 -9.5123 -9.5123 -9.5123 -1.6642 -1.6642 -1.6638 -1.6638 -1.0483 -1.0483 -1.0474 -1.0474 0.0026 0.0026 0.0032 0.0032 4.0530 4.0539 k = 0.1224 0.2121 0.1911 ( 2880 PWs) bands (ev): -9.5344 -9.5344 -9.5344 -9.5344 -1.6729 -1.6729 -1.6727 -1.6727 -0.9688 -0.9688 -0.9681 -0.9681 0.0558 0.0558 0.0564 0.0564 4.0222 4.0236 k = 0.1156 0.2003 0.1911 ( 2874 PWs) bands (ev): -9.5558 -9.5558 -9.5558 -9.5558 -1.6860 -1.6860 -1.6858 -1.6858 -0.8828 -0.8828 -0.8822 -0.8822 0.1071 0.1071 0.1077 0.1077 3.9901 3.9913 k = 0.1088 0.1885 0.1911 ( 2870 PWs) bands (ev): -9.5764 -9.5764 -9.5764 -9.5764 -1.7016 -1.7016 -1.7015 -1.7015 -0.7925 -0.7925 -0.7920 -0.7920 0.1567 0.1567 0.1571 0.1571 3.9573 3.9585 k = 0.1020 0.1767 0.1911 ( 2870 PWs) bands (ev): -9.5962 -9.5962 -9.5962 -9.5962 -1.7186 -1.7186 -1.7185 -1.7185 -0.6996 -0.6996 -0.6992 -0.6992 0.2045 0.2045 0.2049 0.2049 3.9243 3.9252 k = 0.0952 0.1650 0.1911 ( 2876 PWs) bands (ev): -9.6150 -9.6150 -9.6150 -9.6150 -1.7362 -1.7362 -1.7361 -1.7361 -0.6055 -0.6055 -0.6052 -0.6052 0.2506 0.2506 0.2509 0.2509 3.8905 3.8913 k = 0.0884 0.1532 0.1911 ( 2876 PWs) bands (ev): -9.6329 -9.6329 -9.6329 -9.6329 -1.7538 -1.7538 -1.7537 -1.7537 -0.5116 -0.5116 -0.5113 -0.5113 0.2952 0.2952 0.2956 0.2956 3.8565 3.8570 k = 0.0816 0.1414 0.1911 ( 2884 PWs) bands (ev): -9.6496 -9.6496 -9.6496 -9.6496 -1.7710 -1.7710 -1.7709 -1.7709 -0.4191 -0.4191 -0.4189 -0.4189 0.3387 0.3387 0.3389 0.3389 3.8224 3.8228 k = 0.0748 0.1296 0.1911 ( 2888 PWs) bands (ev): -9.6653 -9.6653 -9.6653 -9.6653 -1.7875 -1.7875 -1.7874 -1.7874 -0.3295 -0.3295 -0.3293 -0.3293 0.3812 0.3812 0.3814 0.3814 3.7883 3.7885 k = 0.0680 0.1178 0.1911 ( 2888 PWs) bands (ev): -9.6798 -9.6798 -9.6798 -9.6798 -1.8030 -1.8030 -1.8030 -1.8030 -0.2441 -0.2441 -0.2439 -0.2439 0.4230 0.4230 0.4232 0.4232 3.7543 3.7546 k = 0.0612 0.1060 0.1911 ( 2904 PWs) bands (ev): -9.6930 -9.6930 -9.6930 -9.6930 -1.8175 -1.8175 -1.8175 -1.8175 -0.1642 -0.1642 -0.1641 -0.1641 0.4644 0.4644 0.4646 0.4646 3.7207 3.7209 k = 0.0544 0.0943 0.1911 ( 2910 PWs) bands (ev): -9.7049 -9.7049 -9.7049 -9.7049 -1.8308 -1.8308 -1.8307 -1.8307 -0.0912 -0.0912 -0.0911 -0.0911 0.5056 0.5056 0.5057 0.5057 3.6879 3.6880 k = 0.0476 0.0825 0.1911 ( 2910 PWs) bands (ev): -9.7156 -9.7156 -9.7156 -9.7156 -1.8427 -1.8427 -1.8426 -1.8426 -0.0262 -0.0262 -0.0261 -0.0261 0.5463 0.5463 0.5464 0.5464 3.6561 3.6562 k = 0.0408 0.0707 0.1911 ( 2918 PWs) bands (ev): -9.7249 -9.7249 -9.7249 -9.7249 -1.8531 -1.8531 -1.8531 -1.8531 0.0300 0.0300 0.0300 0.0300 0.5861 0.5861 0.5861 0.5861 3.6260 3.6261 k = 0.0340 0.0589 0.1911 ( 2924 PWs) bands (ev): -9.7328 -9.7328 -9.7328 -9.7328 -1.8621 -1.8621 -1.8621 -1.8621 0.0768 0.0768 0.0769 0.0769 0.6238 0.6238 0.6238 0.6238 3.5984 3.5985 k = 0.0272 0.0471 0.1911 ( 2920 PWs) bands (ev): -9.7393 -9.7393 -9.7393 -9.7393 -1.8695 -1.8695 -1.8695 -1.8695 0.1144 0.1144 0.1144 0.1144 0.6581 0.6581 0.6581 0.6581 3.5741 3.5741 k = 0.0204 0.0353 0.1911 ( 2916 PWs) bands (ev): -9.7444 -9.7444 -9.7444 -9.7444 -1.8753 -1.8753 -1.8753 -1.8753 0.1430 0.1430 0.1430 0.1430 0.6872 0.6872 0.6872 0.6872 3.5538 3.5538 k = 0.0136 0.0236 0.1911 ( 2912 PWs) bands (ev): -9.7480 -9.7480 -9.7480 -9.7480 -1.8794 -1.8794 -1.8794 -1.8794 0.1630 0.1630 0.1630 0.1630 0.7094 0.7094 0.7094 0.7094 3.5386 3.5386 k = 0.0068 0.0118 0.1911 ( 2916 PWs) bands (ev): -9.7502 -9.7502 -9.7502 -9.7502 -1.8819 -1.8819 -1.8819 -1.8819 0.1748 0.1748 0.1748 0.1748 0.7234 0.7234 0.7234 0.7234 3.5292 3.5292 k = 0.0000 0.0000 0.1911 ( 2916 PWs) bands (ev): -9.7509 -9.7509 -9.7509 -9.7509 -1.8828 -1.8828 -1.8828 -1.8828 0.1787 0.1787 0.1787 0.1787 0.7282 0.7282 0.7282 0.7282 3.5259 3.5259 k = 0.5000 0.2887 0.1911 ( 2868 PWs) bands (ev): -9.1146 -9.1146 -9.1146 -9.1146 -2.7694 -2.7694 -2.7694 -2.7694 -1.0132 -1.0132 -1.0132 -1.0132 -0.2572 -0.2572 -0.2572 -0.2572 3.8699 3.8699 k = 0.5000 0.2887 0.1774 ( 2874 PWs) bands (ev): -9.1151 -9.1151 -9.1141 -9.1141 -2.7713 -2.7713 -2.7674 -2.7674 -1.0216 -1.0216 -1.0051 -1.0051 -0.2601 -0.2601 -0.2542 -0.2542 3.8418 3.8418 k = 0.5000 0.2887 0.1638 ( 2878 PWs) bands (ev): -9.1155 -9.1155 -9.1136 -9.1136 -2.7732 -2.7732 -2.7653 -2.7653 -1.0299 -1.0299 -0.9971 -0.9971 -0.2631 -0.2631 -0.2512 -0.2512 3.8191 3.8191 k = 0.5000 0.2887 0.1501 ( 2874 PWs) bands (ev): -9.1160 -9.1160 -9.1131 -9.1131 -2.7750 -2.7750 -2.7633 -2.7633 -1.0382 -1.0382 -0.9895 -0.9895 -0.2659 -0.2659 -0.2484 -0.2484 3.8017 3.8017 k = 0.5000 0.2887 0.1365 ( 2896 PWs) bands (ev): -9.1165 -9.1165 -9.1127 -9.1127 -2.7767 -2.7767 -2.7613 -2.7613 -1.0462 -1.0462 -0.9823 -0.9823 -0.2687 -0.2687 -0.2456 -0.2456 3.7896 3.7896 k = 0.5000 0.2887 0.1228 ( 2900 PWs) bands (ev): -9.1169 -9.1169 -9.1123 -9.1123 -2.7783 -2.7783 -2.7594 -2.7594 -1.0539 -1.0539 -0.9756 -0.9756 -0.2713 -0.2713 -0.2431 -0.2431 3.7827 3.7827 k = 0.5000 0.2887 0.1092 ( 2904 PWs) bands (ev): -9.1173 -9.1173 -9.1119 -9.1119 -2.7797 -2.7797 -2.7575 -2.7575 -1.0612 -1.0612 -0.9695 -0.9695 -0.2737 -0.2737 -0.2406 -0.2406 3.7806 3.7806 k = 0.5000 0.2887 0.0955 ( 2894 PWs) bands (ev): -9.1176 -9.1176 -9.1115 -9.1115 -2.7810 -2.7810 -2.7558 -2.7558 -1.0679 -1.0679 -0.9640 -0.9640 -0.2759 -0.2759 -0.2384 -0.2384 3.7828 3.7828 k = 0.5000 0.2887 0.0819 ( 2890 PWs) bands (ev): -9.1180 -9.1180 -9.1112 -9.1112 -2.7821 -2.7821 -2.7543 -2.7543 -1.0740 -1.0740 -0.9592 -0.9592 -0.2779 -0.2779 -0.2365 -0.2365 3.7888 3.7888 k = 0.5000 0.2887 0.0682 ( 2890 PWs) bands (ev): -9.1182 -9.1182 -9.1109 -9.1109 -2.7830 -2.7830 -2.7529 -2.7529 -1.0793 -1.0793 -0.9550 -0.9550 -0.2796 -0.2796 -0.2348 -0.2348 3.7977 3.7977 k = 0.5000 0.2887 0.0546 ( 2884 PWs) bands (ev): -9.1185 -9.1185 -9.1107 -9.1107 -2.7838 -2.7838 -2.7517 -2.7517 -1.0838 -1.0838 -0.9516 -0.9516 -0.2810 -0.2810 -0.2334 -0.2334 3.8083 3.8083 k = 0.5000 0.2887 0.0409 ( 2882 PWs) bands (ev): -9.1187 -9.1187 -9.1105 -9.1105 -2.7844 -2.7844 -2.7508 -2.7508 -1.0874 -1.0874 -0.9489 -0.9489 -0.2822 -0.2822 -0.2322 -0.2322 3.8193 3.8193 k = 0.5000 0.2887 0.0273 ( 2890 PWs) bands (ev): -9.1188 -9.1188 -9.1104 -9.1104 -2.7848 -2.7848 -2.7501 -2.7501 -1.0899 -1.0899 -0.9469 -0.9469 -0.2830 -0.2830 -0.2314 -0.2314 3.8290 3.8290 k = 0.5000 0.2887 0.0136 ( 2896 PWs) bands (ev): -9.1189 -9.1189 -9.1103 -9.1103 -2.7851 -2.7851 -2.7497 -2.7497 -1.0915 -1.0915 -0.9458 -0.9458 -0.2835 -0.2835 -0.2309 -0.2309 3.8357 3.8357 k = 0.5000 0.2887-0.0000 ( 2890 PWs) bands (ev): -9.1189 -9.1189 -9.1102 -9.1102 -2.7852 -2.7852 -2.7496 -2.7496 -1.0920 -1.0920 -0.9454 -0.9454 -0.2837 -0.2837 -0.2308 -0.2308 3.8381 3.8381 k = 0.3333 0.5774-0.0000 ( 2877 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2569 -2.2569 -2.2554 -2.2554 -1.8427 -1.8427 -1.8384 -1.8384 -0.7906 -0.7906 -0.7903 -0.7903 4.3974 4.3974 k = 0.3333 0.5774 0.0136 ( 2883 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2569 -2.2569 -2.2555 -2.2555 -1.8427 -1.8427 -1.8384 -1.8384 -0.7905 -0.7905 -0.7902 -0.7902 4.4002 4.4002 k = 0.3333 0.5774 0.0273 ( 2883 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2568 -2.2568 -2.2556 -2.2556 -1.8429 -1.8429 -1.8385 -1.8385 -0.7901 -0.7901 -0.7898 -0.7898 4.4084 4.4084 k = 0.3333 0.5774 0.0409 ( 2883 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2567 -2.2567 -2.2557 -2.2557 -1.8432 -1.8432 -1.8387 -1.8387 -0.7896 -0.7896 -0.7891 -0.7891 4.4220 4.4220 k = 0.3333 0.5774 0.0546 ( 2874 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2565 -2.2565 -2.2559 -2.2559 -1.8436 -1.8436 -1.8389 -1.8389 -0.7890 -0.7890 -0.7883 -0.7883 4.4410 4.4410 k = 0.3333 0.5774 0.0682 ( 2886 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2564 -2.2564 -2.2562 -2.2562 -1.8441 -1.8441 -1.8392 -1.8392 -0.7882 -0.7882 -0.7872 -0.7872 4.4654 4.4654 k = 0.3333 0.5774 0.0819 ( 2883 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2565 -2.2565 -2.2562 -2.2562 -1.8445 -1.8445 -1.8395 -1.8395 -0.7873 -0.7873 -0.7861 -0.7861 4.4952 4.4952 k = 0.3333 0.5774 0.0955 ( 2880 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2568 -2.2568 -2.2560 -2.2560 -1.8450 -1.8450 -1.8399 -1.8399 -0.7863 -0.7863 -0.7849 -0.7849 4.5302 4.5302 k = 0.3333 0.5774 0.1092 ( 2871 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2571 -2.2571 -2.2557 -2.2557 -1.8455 -1.8455 -1.8403 -1.8403 -0.7854 -0.7854 -0.7836 -0.7836 4.5705 4.5705 k = 0.3333 0.5774 0.1228 ( 2868 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2574 -2.2574 -2.2555 -2.2555 -1.8459 -1.8459 -1.8406 -1.8406 -0.7845 -0.7845 -0.7825 -0.7825 4.6158 4.6158 k = 0.3333 0.5774 0.1365 ( 2883 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2577 -2.2577 -2.2554 -2.2554 -1.8463 -1.8463 -1.8410 -1.8410 -0.7837 -0.7837 -0.7814 -0.7814 4.6663 4.6663 k = 0.3333 0.5774 0.1501 ( 2883 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2579 -2.2579 -2.2552 -2.2552 -1.8466 -1.8466 -1.8413 -1.8413 -0.7830 -0.7830 -0.7806 -0.7806 4.7216 4.7216 k = 0.3333 0.5774 0.1638 ( 2877 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2580 -2.2580 -2.2551 -2.2551 -1.8469 -1.8469 -1.8415 -1.8415 -0.7825 -0.7825 -0.7799 -0.7799 4.7267 4.7268 k = 0.3333 0.5774 0.1774 ( 2877 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2581 -2.2581 -2.2550 -2.2550 -1.8470 -1.8470 -1.8416 -1.8416 -0.7822 -0.7822 -0.7795 -0.7795 4.7179 4.7181 k = 0.3333 0.5774 0.1911 ( 2874 PWs) bands (ev): -9.0251 -9.0251 -9.0251 -9.0251 -2.2582 -2.2582 -2.2550 -2.2550 -1.8471 -1.8471 -1.8417 -1.8417 -0.7821 -0.7821 -0.7794 -0.7794 4.7149 4.7151 Writing output data file Sb.save init_run : 0.16s CPU 0.29s WALL ( 1 calls) electrons : 32.46s CPU 33.35s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 32.45s CPU 33.34s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 285 calls) cegterg : 29.92s CPU 30.49s WALL ( 486 calls) Called by sum_band: Called by *egterg: h_psi : 13.96s CPU 14.37s WALL ( 8077 calls) s_psi : 0.65s CPU 0.67s WALL ( 8077 calls) g_psi : 0.03s CPU 0.05s WALL ( 7306 calls) cdiaghg : 13.86s CPU 14.22s WALL ( 7591 calls) cegterg:over : 0.87s CPU 0.88s WALL ( 7306 calls) cegterg:upda : 0.82s CPU 0.79s WALL ( 7306 calls) cegterg:last : 0.34s CPU 0.36s WALL ( 1070 calls) cdiaghg:chol : 0.86s CPU 0.80s WALL ( 7591 calls) cdiaghg:inve : 0.17s CPU 0.17s WALL ( 7591 calls) cdiaghg:para : 1.02s CPU 1.06s WALL ( 15182 calls) Called by h_psi: h_psi:vloc : 12.55s CPU 12.83s WALL ( 8077 calls) h_psi:vnl : 1.36s CPU 1.51s WALL ( 8077 calls) add_vuspsi : 0.66s CPU 0.79s WALL ( 8077 calls) General routines calbec : 0.67s CPU 0.70s WALL ( 8077 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.46s CPU 11.82s WALL ( 228684 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.11s WALL ( 570 calls) Parallel routines fft_scatter : 5.22s CPU 5.43s WALL ( 228707 calls) PWSCF : 37.61s CPU 50.17s WALL This run was terminated on: 21:13: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=