Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:39:16 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 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 57 56 16 1243 1208 188 Max 58 57 17 1246 1222 191 Sum 2053 2017 583 44805 43701 6779 bravais-lattice index = 14 lattice parameter (alat) = 9.5450 a.u. unit-cell volume = 452.5229 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.545006 celldm(2)= 1.000000 celldm(3)= 0.600871 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 0.600871 ) 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 1.664250 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Co 17.00 58.93320 Co( 1.00) B 3.00 10.81100 B( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1849167), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.3698334), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.5547501), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.7396668), wk = 0.0061728 k( 6) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.1924501 0.1849167), wk = 0.0370370 k( 8) = ( 0.0000000 0.1924501 0.3698334), wk = 0.0370370 k( 9) = ( 0.0000000 0.1924501 0.5547501), wk = 0.0370370 k( 10) = ( 0.0000000 0.1924501 0.7396668), wk = 0.0370370 k( 11) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3849002 0.1849167), wk = 0.0370370 k( 13) = ( 0.0000000 0.3849002 0.3698334), wk = 0.0370370 k( 14) = ( 0.0000000 0.3849002 0.5547501), wk = 0.0370370 k( 15) = ( 0.0000000 0.3849002 0.7396668), wk = 0.0370370 k( 16) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5773503 0.1849167), wk = 0.0185185 k( 18) = ( 0.0000000 -0.5773503 0.3698334), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5773503 0.5547501), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5773503 0.7396668), wk = 0.0185185 k( 21) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.2886751 0.1849167), wk = 0.0370370 k( 23) = ( 0.1666667 0.2886751 0.3698334), wk = 0.0370370 k( 24) = ( 0.1666667 0.2886751 0.5547501), wk = 0.0370370 k( 25) = ( 0.1666667 0.2886751 0.7396668), wk = 0.0370370 k( 26) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0370370 k( 27) = ( 0.1666667 0.4811252 0.1849167), wk = 0.0740741 k( 28) = ( 0.1666667 0.4811252 0.3698334), wk = 0.0740741 k( 29) = ( 0.1666667 0.4811252 0.5547501), wk = 0.0740741 k( 30) = ( 0.1666667 0.4811252 0.7396668), wk = 0.0740741 k( 31) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 32) = ( 0.3333333 0.5773503 0.1849167), wk = 0.0123457 k( 33) = ( 0.3333333 0.5773503 0.3698334), wk = 0.0123457 k( 34) = ( 0.3333333 0.5773503 0.5547501), wk = 0.0123457 k( 35) = ( 0.3333333 0.5773503 0.7396668), wk = 0.0123457 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.1111111), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 0.2222222), wk = 0.0370370 k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 10) = ( 0.0000000 0.1666667 0.4444444), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0370370 k( 13) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0370370 k( 14) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0370370 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0185185 k( 18) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0185185 k( 21) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.1666667 0.1111111), wk = 0.0370370 k( 23) = ( 0.1666667 0.1666667 0.2222222), wk = 0.0370370 k( 24) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.1666667 0.1666667 0.4444444), wk = 0.0370370 k( 26) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 27) = ( 0.1666667 0.3333333 0.1111111), wk = 0.0740741 k( 28) = ( 0.1666667 0.3333333 0.2222222), wk = 0.0740741 k( 29) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 30) = ( 0.1666667 0.3333333 0.4444444), wk = 0.0740741 k( 31) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0061728 k( 32) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0123457 k( 33) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0123457 k( 34) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0123457 k( 35) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0123457 Dense grid: 44805 G-vectors FFT dimensions: ( 60, 60, 36) Smooth grid: 43701 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 322, 82) NL pseudopotentials 0.40 Mb ( 161, 164) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1245) G-vector shells 0.00 Mb ( 605) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 322, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.41 Mb ( 164, 2, 82) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 67.99450, renormalised to 68.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 45.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 10.9 secs total energy = -937.92042094 Ry Harris-Foulkes estimate = -939.93371195 Ry estimated scf accuracy < 2.46241874 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-03, avg # of iterations = 3.1 total cpu time spent up to now is 19.4 secs total energy = -937.30241233 Ry Harris-Foulkes estimate = -943.15984131 Ry estimated scf accuracy < 19.64437362 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-03, avg # of iterations = 3.2 total cpu time spent up to now is 26.9 secs total energy = -939.37474522 Ry Harris-Foulkes estimate = -939.46801171 Ry estimated scf accuracy < 0.18270893 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 3.3 total cpu time spent up to now is 33.9 secs total energy = -939.41480142 Ry Harris-Foulkes estimate = -939.44929268 Ry estimated scf accuracy < 0.11020371 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 3.0 total cpu time spent up to now is 39.7 secs total energy = -939.43189204 Ry Harris-Foulkes estimate = -939.43567575 Ry estimated scf accuracy < 0.01692603 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 2.2 total cpu time spent up to now is 45.1 secs total energy = -939.43378805 Ry Harris-Foulkes estimate = -939.43379786 Ry estimated scf accuracy < 0.00004165 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-08, avg # of iterations = 4.7 total cpu time spent up to now is 54.7 secs total energy = -939.43384445 Ry Harris-Foulkes estimate = -939.43384937 Ry estimated scf accuracy < 0.00001452 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 2.7 total cpu time spent up to now is 61.0 secs total energy = -939.43384692 Ry Harris-Foulkes estimate = -939.43384831 Ry estimated scf accuracy < 0.00000699 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.3 total cpu time spent up to now is 65.9 secs total energy = -939.43384756 Ry Harris-Foulkes estimate = -939.43384760 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 3.2 total cpu time spent up to now is 73.0 secs total energy = -939.43384760 Ry Harris-Foulkes estimate = -939.43384761 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 1.5 total cpu time spent up to now is 78.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5459 PWs) bands (ev): -75.6579 -75.6579 -75.6285 -75.6285 -75.6285 -75.6285 -41.3698 -41.3698 -41.3439 -41.3439 -41.2841 -41.2841 -39.7626 -39.7626 -39.6791 -39.6791 -39.6505 -39.6505 -39.4920 -39.4920 -39.4239 -39.4239 -39.4115 -39.4115 -25.5212 -25.5212 -6.4307 -6.4307 -5.1475 -5.1475 -4.7549 -4.7549 5.6397 5.6397 10.3375 10.3375 10.7105 10.7105 10.7121 10.7121 12.0426 12.0426 12.4578 12.4578 12.7339 12.7339 13.6944 13.6944 13.6953 13.6953 14.4308 14.4308 14.4861 14.4861 15.3682 15.3682 15.4292 15.4292 15.4984 15.4984 15.5831 15.5831 15.6881 15.6881 15.7445 15.7445 15.7920 15.7920 16.6320 16.6320 17.4453 17.4453 17.6364 17.6364 17.7293 17.7293 17.7751 17.7751 22.2077 22.2077 22.2549 22.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1849 ( 5471 PWs) bands (ev): -75.6576 -75.6576 -75.6288 -75.6288 -75.6288 -75.6288 -41.3706 -41.3706 -41.3447 -41.3447 -41.2849 -41.2849 -39.7639 -39.7639 -39.6799 -39.6799 -39.6522 -39.6522 -39.4927 -39.4927 -39.4240 -39.4240 -39.4120 -39.4120 -25.5032 -25.5032 -6.4510 -6.4510 -5.1273 -5.1273 -4.8844 -4.8844 5.8329 5.8329 10.1387 10.1387 10.9098 10.9098 10.9113 10.9113 12.3127 12.3127 12.4653 12.4653 12.7834 12.7834 13.7302 13.7302 13.7347 13.7347 14.0621 14.0621 14.0925 14.0925 15.3669 15.3669 15.3745 15.3745 15.4514 15.4514 15.4833 15.4833 15.7462 15.7462 16.0809 16.0809 16.1230 16.1230 16.6351 16.6351 17.0553 17.0553 17.6295 17.6295 17.6728 17.6728 18.0830 18.0830 21.2401 21.2401 21.2706 21.2706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9451 0.9451 0.4389 0.4389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3698 ( 5464 PWs) bands (ev): -75.6570 -75.6570 -75.6282 -75.6282 -75.6282 -75.6282 -41.3722 -41.3722 -41.3463 -41.3463 -41.2872 -41.2872 -39.7667 -39.7667 -39.6821 -39.6821 -39.6561 -39.6561 -39.4943 -39.4943 -39.4242 -39.4242 -39.4132 -39.4132 -25.4572 -25.4572 -6.5338 -6.5338 -5.1610 -5.1610 -5.0754 -5.0754 6.3938 6.3938 9.7737 9.7737 11.4845 11.4845 11.4860 11.4860 11.9902 11.9902 12.8761 12.8761 13.1915 13.1915 13.4598 13.4598 13.4845 13.4845 13.8390 13.8390 13.8428 13.8428 15.2406 15.2406 15.2928 15.2928 15.4905 15.4905 15.5045 15.5045 15.6358 15.6358 16.2660 16.2660 16.3235 16.3235 16.3684 16.3684 16.6408 16.6408 17.3096 17.3096 17.3457 17.3457 19.3287 19.3287 20.6842 20.6842 20.6875 20.6875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5548 ( 5464 PWs) bands (ev): -75.6557 -75.6557 -75.6281 -75.6281 -75.6281 -75.6281 -41.3742 -41.3742 -41.3484 -41.3484 -41.2895 -41.2895 -39.7701 -39.7701 -39.6847 -39.6847 -39.6605 -39.6605 -39.4960 -39.4960 -39.4242 -39.4242 -39.4148 -39.4148 -25.4041 -25.4041 -6.6948 -6.6948 -5.3788 -5.3788 -5.0156 -5.0156 7.2700 7.2700 9.4672 9.4672 11.0506 11.0506 12.3470 12.3470 12.3484 12.3484 13.0009 13.0009 13.0151 13.0151 13.4494 13.4494 13.5942 13.5942 13.9357 13.9357 13.9381 13.9381 15.1216 15.1216 15.1907 15.1907 15.4796 15.4796 15.5583 15.5583 15.6020 15.6020 15.7943 15.7943 15.9909 15.9909 15.9995 15.9995 16.6442 16.6442 16.7142 16.7142 16.7407 16.7407 20.8460 20.8460 21.0733 21.0733 21.0772 21.0772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7397 ( 5542 PWs) bands (ev): -75.6574 -75.6574 -75.6291 -75.6291 -75.6291 -75.6291 -41.3759 -41.3759 -41.3500 -41.3500 -41.2918 -41.2918 -39.7725 -39.7725 -39.6868 -39.6868 -39.6638 -39.6638 -39.4974 -39.4974 -39.4248 -39.4248 -39.4160 -39.4160 -25.3690 -25.3690 -6.8382 -6.8382 -5.4681 -5.4681 -4.9759 -4.9759 8.3401 8.3401 9.2996 9.2996 9.8756 9.8756 12.7554 12.7554 12.7659 12.7659 13.2618 13.2618 13.2628 13.2628 13.8145 13.8145 13.8166 13.8166 13.8919 13.8919 13.9066 13.9066 15.0610 15.0610 15.1469 15.1469 15.3982 15.3982 15.5622 15.5622 15.5998 15.5998 15.6355 15.6355 15.6368 15.6368 15.6400 15.6400 16.0424 16.0424 16.0621 16.0621 16.6431 16.6431 20.1800 20.1800 21.7011 21.7011 21.7043 21.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9856 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5455 PWs) bands (ev): -75.6561 -75.6561 -75.6299 -75.6299 -75.6284 -75.6284 -41.3661 -41.3661 -41.3424 -41.3424 -41.2880 -41.2880 -39.7568 -39.7568 -39.6805 -39.6805 -39.6532 -39.6532 -39.4884 -39.4884 -39.4274 -39.4274 -39.4144 -39.4144 -25.5207 -25.5207 -6.4362 -6.4362 -5.1566 -5.1566 -4.7575 -4.7575 5.8552 5.8552 9.3894 9.3894 10.8506 10.8506 11.6558 11.6558 12.1495 12.1495 12.5083 12.5083 12.8365 12.8365 13.6474 13.6474 13.6856 13.6856 14.3725 14.3725 14.5419 14.5419 15.1826 15.1826 15.2633 15.2633 15.2845 15.2845 15.3781 15.3781 15.4376 15.4376 15.5156 15.5156 15.7486 15.7486 16.9763 16.9763 17.3048 17.3048 17.7434 17.7434 17.8815 17.8815 18.1661 18.1661 22.1111 22.1111 22.1576 22.1576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1849 ( 5474 PWs) bands (ev): -75.6556 -75.6556 -75.6305 -75.6305 -75.6291 -75.6291 -41.3670 -41.3670 -41.3433 -41.3433 -41.2888 -41.2888 -39.7581 -39.7581 -39.6814 -39.6814 -39.6549 -39.6549 -39.4890 -39.4890 -39.4276 -39.4276 -39.4151 -39.4151 -25.5028 -25.5028 -6.4556 -6.4556 -5.1355 -5.1355 -4.8865 -4.8865 6.0434 6.0434 9.4162 9.4162 11.0452 11.0452 11.5514 11.5514 12.4569 12.4569 12.5220 12.5220 12.8630 12.8630 13.6304 13.6304 13.6862 13.6862 14.0359 14.0359 14.1947 14.1947 15.1268 15.1268 15.2647 15.2647 15.3196 15.3196 15.4683 15.4683 15.6470 15.6470 15.6963 15.6963 15.7158 15.7158 17.0443 17.0443 17.3580 17.3580 17.6959 17.6959 17.7985 17.7985 18.1792 18.1792 21.1908 21.1908 21.2567 21.2567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3698 ( 5477 PWs) bands (ev): -75.6554 -75.6554 -75.6302 -75.6302 -75.6286 -75.6286 -41.3687 -41.3687 -41.3450 -41.3450 -41.2911 -41.2911 -39.7610 -39.7610 -39.6839 -39.6839 -39.6587 -39.6587 -39.4907 -39.4907 -39.4279 -39.4279 -39.4164 -39.4164 -25.4569 -25.4569 -6.5360 -6.5360 -5.1624 -5.1624 -5.0812 -5.0812 6.5893 6.5893 9.4141 9.4141 11.6017 11.6017 11.7031 11.7031 12.0746 12.0746 12.9667 12.9667 13.0095 13.0095 13.4351 13.4351 13.5073 13.5073 13.8820 13.8820 13.9664 13.9664 15.0345 15.0345 15.1620 15.1620 15.3031 15.3031 15.4358 15.4358 15.5592 15.5592 15.8347 15.8347 16.0288 16.0288 16.8250 16.8250 17.0715 17.0715 17.4959 17.4959 17.5478 17.5478 19.2101 19.2101 20.5250 20.5250 20.5903 20.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.5548 ( 5482 PWs) bands (ev): -75.6548 -75.6548 -75.6300 -75.6300 -75.6282 -75.6282 -41.3707 -41.3707 -41.3470 -41.3470 -41.2936 -41.2936 -39.7644 -39.7644 -39.6866 -39.6866 -39.6631 -39.6631 -39.4924 -39.4924 -39.4282 -39.4282 -39.4178 -39.4178 -25.4040 -25.4040 -6.6944 -6.6944 -5.3792 -5.3792 -5.0189 -5.0189 7.4407 7.4407 9.3274 9.3274 11.1296 11.1296 12.2934 12.2934 12.4267 12.4267 12.7887 12.7887 13.0439 13.0439 13.4130 13.4130 13.6314 13.6314 13.9545 13.9545 13.9856 13.9856 15.0073 15.0073 15.0638 15.0638 15.2442 15.2442 15.3208 15.3208 15.4158 15.4158 15.8791 15.8791 15.9069 15.9069 16.5032 16.5032 16.8274 16.8274 16.8958 16.8958 17.0512 17.0512 20.4085 20.4085 20.7237 20.7237 20.7320 20.7320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.7397 ( 5492 PWs) bands (ev): -75.6540 -75.6540 -75.6301 -75.6301 -75.6285 -75.6285 -41.3721 -41.3721 -41.3484 -41.3484 -41.2952 -41.2952 -39.7667 -39.7667 -39.6885 -39.6885 -39.6660 -39.6660 -39.4934 -39.4934 -39.4284 -39.4284 -39.4187 -39.4187 -25.3690 -25.3690 -6.8364 -6.8364 -5.4676 -5.4676 -4.9776 -4.9776 8.4730 8.4730 9.2474 9.2474 9.9927 9.9927 12.5808 12.5808 12.8142 12.8142 12.9998 12.9998 13.2894 13.2894 13.6375 13.6375 13.7635 13.7635 13.8494 13.8494 13.9553 13.9553 15.0183 15.0183 15.0938 15.0938 15.1770 15.1770 15.2283 15.2283 15.4732 15.4732 15.6281 15.6281 15.9073 15.9073 16.0791 16.0791 16.1310 16.1310 16.4982 16.4982 16.8966 16.8966 20.2760 20.2760 20.8778 20.8778 21.1340 21.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9517 0.9517 0.3023 0.3023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5468 PWs) bands (ev): -75.6518 -75.6518 -75.6346 -75.6346 -75.6287 -75.6287 -41.3593 -41.3593 -41.3368 -41.3368 -41.2984 -41.2984 -39.7425 -39.7425 -39.6873 -39.6873 -39.6577 -39.6577 -39.4787 -39.4787 -39.4385 -39.4385 -39.4192 -39.4192 -25.5197 -25.5197 -6.4471 -6.4471 -5.1747 -5.1747 -4.7626 -4.7626 6.4371 6.4371 8.3861 8.3861 11.1838 11.1838 12.2629 12.2629 12.4391 12.4391 12.7669 12.7669 13.1105 13.1105 13.5507 13.5507 13.5904 13.5904 13.9326 13.9326 14.6673 14.6673 14.7610 14.7610 14.7784 14.7784 14.9909 14.9909 15.0587 15.0587 15.3399 15.3399 15.5153 15.5153 15.6940 15.6940 17.0488 17.0488 17.3336 17.3336 17.7261 17.7261 18.4114 18.4114 19.0361 19.0361 21.4723 21.4723 21.9391 21.9391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1849 ( 5454 PWs) bands (ev): -75.6510 -75.6510 -75.6344 -75.6344 -75.6283 -75.6283 -41.3600 -41.3600 -41.3375 -41.3375 -41.2990 -41.2990 -39.7437 -39.7437 -39.6883 -39.6883 -39.6590 -39.6590 -39.4792 -39.4792 -39.4388 -39.4388 -39.4195 -39.4195 -25.5019 -25.5019 -6.4647 -6.4647 -5.1519 -5.1519 -4.8906 -4.8906 6.6108 6.6108 8.4889 8.4889 11.3674 11.3674 12.0388 12.0388 12.6126 12.6126 12.8589 12.8589 12.9696 12.9696 13.5440 13.5440 13.5760 13.5760 13.8846 13.8846 14.4234 14.4234 14.7085 14.7085 14.8515 14.8515 14.8883 14.8883 15.2807 15.2807 15.4608 15.4608 15.5253 15.5253 15.6382 15.6382 17.3453 17.3453 17.3875 17.3875 17.8578 17.8578 18.2755 18.2755 18.7712 18.7712 21.0013 21.0013 21.1071 21.1071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3698 ( 5470 PWs) bands (ev): -75.6507 -75.6507 -75.6344 -75.6344 -75.6286 -75.6286 -41.3619 -41.3619 -41.3394 -41.3394 -41.3012 -41.3012 -39.7467 -39.7467 -39.6911 -39.6911 -39.6627 -39.6627 -39.4806 -39.4806 -39.4395 -39.4395 -39.4207 -39.4207 -25.4564 -25.4564 -6.5404 -6.5404 -5.1654 -5.1654 -5.0926 -5.0926 7.1136 7.1136 8.7412 8.7412 11.8385 11.8385 11.8905 11.8905 12.2549 12.2549 12.6905 12.6905 13.1276 13.1276 13.3828 13.3828 13.7398 13.7398 13.9129 13.9129 14.2228 14.2228 14.6447 14.6447 14.7875 14.7875 14.8443 14.8443 15.1678 15.1678 15.4172 15.4172 15.6311 15.6311 16.0937 16.0937 17.2532 17.2532 17.2824 17.2824 18.0261 18.0261 18.0892 18.0892 19.1132 19.1132 19.9916 19.9916 20.4238 20.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8709 0.8709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.5548 ( 5472 PWs) bands (ev): -75.6501 -75.6501 -75.6342 -75.6342 -75.6282 -75.6282 -41.3639 -41.3639 -41.3415 -41.3415 -41.3036 -41.3036 -39.7500 -39.7500 -39.6943 -39.6943 -39.6667 -39.6667 -39.4820 -39.4820 -39.4403 -39.4403 -39.4218 -39.4218 -25.4038 -25.4038 -6.6936 -6.6936 -5.3799 -5.3799 -5.0256 -5.0256 7.8900 7.8900 8.9986 8.9986 11.2950 11.2950 11.9209 11.9209 12.5448 12.5448 12.5998 12.5998 13.1382 13.1382 13.3311 13.3311 13.7085 13.7085 14.0589 14.0589 14.0761 14.0761 14.7367 14.7367 14.7742 14.7742 14.9030 14.9030 15.1163 15.1163 15.2606 15.2606 15.6859 15.6859 16.2100 16.2100 16.9190 16.9190 17.0314 17.0314 17.4205 17.4205 17.7657 17.7657 19.9329 19.9329 19.9832 19.9832 20.6507 20.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.7397 ( 5465 PWs) bands (ev): -75.6497 -75.6497 -75.6337 -75.6337 -75.6276 -75.6276 -41.3651 -41.3651 -41.3428 -41.3428 -41.3053 -41.3053 -39.7521 -39.7521 -39.6964 -39.6964 -39.6694 -39.6694 -39.4829 -39.4829 -39.4407 -39.4407 -39.4224 -39.4224 -25.3691 -25.3691 -6.8327 -6.8327 -5.4668 -5.4668 -4.9809 -4.9809 8.7890 8.7890 9.1494 9.1494 10.2927 10.2927 12.1162 12.1162 12.3707 12.3707 12.9573 12.9573 13.2766 13.2766 13.3339 13.3339 13.7824 13.7824 13.8677 13.8677 14.0964 14.0964 14.6796 14.6796 14.9691 14.9691 15.0831 15.0831 15.2020 15.2020 15.5743 15.5743 15.6763 15.6763 15.7278 15.7278 16.1585 16.1585 16.3948 16.3948 17.3947 17.3947 17.7186 17.7186 20.2178 20.2178 20.2958 20.2958 20.7061 20.7061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0545 0.0545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5454 PWs) bands (ev): -75.6478 -75.6478 -75.6381 -75.6381 -75.6282 -75.6282 -41.3564 -41.3564 -41.3303 -41.3303 -41.3064 -41.3064 -39.7322 -39.7322 -39.6945 -39.6945 -39.6592 -39.6592 -39.4701 -39.4701 -39.4481 -39.4481 -39.4209 -39.4209 -25.5192 -25.5192 -6.4526 -6.4526 -5.1836 -5.1836 -4.7650 -4.7650 7.0156 7.0156 7.7002 7.7002 11.3961 11.3961 12.2653 12.2653 12.6881 12.6881 13.0139 13.0139 13.3323 13.3323 13.4607 13.4607 13.5121 13.5121 13.5810 13.5810 14.4666 14.4666 14.5105 14.5105 14.8975 14.8975 14.9809 14.9809 15.0519 15.0519 15.0697 15.0697 15.5633 15.5633 15.6881 15.6881 16.9383 16.9383 17.4483 17.4483 17.7062 17.7062 19.2019 19.2019 19.4534 19.4534 20.3154 20.3154 21.8623 21.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1849 ( 5474 PWs) bands (ev): -75.6478 -75.6478 -75.6383 -75.6383 -75.6288 -75.6288 -41.3572 -41.3572 -41.3311 -41.3311 -41.3073 -41.3073 -39.7334 -39.7334 -39.6957 -39.6957 -39.6606 -39.6606 -39.4706 -39.4706 -39.4487 -39.4487 -39.4214 -39.4214 -25.5014 -25.5014 -6.4693 -6.4693 -5.1601 -5.1601 -4.8926 -4.8926 7.1718 7.1718 7.8374 7.8374 11.5728 11.5728 12.1051 12.1051 12.7469 12.7469 12.9292 12.9292 13.0606 13.0606 13.4363 13.4363 13.7074 13.7074 13.7594 13.7594 14.4041 14.4041 14.4581 14.4581 14.6702 14.6702 14.9347 14.9347 14.9904 14.9904 15.4252 15.4252 15.5488 15.5488 15.6196 15.6196 17.3101 17.3101 17.4135 17.4135 17.9611 17.9611 18.7045 18.7045 19.4975 19.4975 20.2986 20.2986 20.8603 20.8603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3698 ( 5474 PWs) bands (ev): -75.6472 -75.6472 -75.6379 -75.6379 -75.6286 -75.6286 -41.3590 -41.3590 -41.3330 -41.3330 -41.3093 -41.3093 -39.7362 -39.7362 -39.6988 -39.6988 -39.6639 -39.6639 -39.4716 -39.4716 -39.4497 -39.4497 -39.4224 -39.4224 -25.4561 -25.4561 -6.5426 -6.5426 -5.1669 -5.1669 -5.0982 -5.0982 7.6236 7.6236 8.2050 8.2050 11.8160 11.8160 12.0629 12.0629 12.2400 12.2400 12.7172 12.7172 13.1660 13.1660 13.3460 13.3460 13.8307 13.8307 14.1645 14.1645 14.2579 14.2579 14.3178 14.3178 14.5801 14.5801 14.7511 14.7511 14.8999 14.8999 15.3920 15.3920 15.5811 15.5811 16.1756 16.1756 17.3141 17.3141 17.5011 17.5011 18.0745 18.0745 18.5816 18.5816 19.4834 19.4834 19.8027 19.8027 19.9327 19.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5548 ( 5460 PWs) bands (ev): -75.6467 -75.6467 -75.6372 -75.6372 -75.6277 -75.6277 -41.3608 -41.3608 -41.3351 -41.3351 -41.3117 -41.3117 -39.7394 -39.7394 -39.7023 -39.7023 -39.6677 -39.6677 -39.4728 -39.4728 -39.4508 -39.4508 -39.4233 -39.4233 -25.4038 -25.4038 -6.6932 -6.6932 -5.3802 -5.3802 -5.0290 -5.0290 8.3155 8.3155 8.6645 8.6645 11.3859 11.3859 11.6490 11.6490 12.4719 12.4719 12.6941 12.6941 13.2133 13.2133 13.2603 13.2603 13.7783 13.7783 14.0335 14.0335 14.2346 14.2346 14.5781 14.5781 14.6515 14.6515 14.7406 14.7406 15.0428 15.0428 15.1967 15.1967 15.5750 15.5750 16.3909 16.3909 16.9934 16.9934 17.1216 17.1216 17.7275 17.7275 18.3073 18.3073 19.3256 19.3256 20.2943 20.2943 20.4201 20.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.7397 ( 5458 PWs) bands (ev): -75.6462 -75.6462 -75.6369 -75.6369 -75.6276 -75.6276 -41.3622 -41.3622 -41.3366 -41.3366 -41.3132 -41.3132 -39.7416 -39.7416 -39.7046 -39.7046 -39.6703 -39.6703 -39.4735 -39.4735 -39.4514 -39.4514 -39.4239 -39.4239 -25.3692 -25.3692 -6.8309 -6.8309 -5.4664 -5.4664 -4.9825 -4.9825 8.9902 8.9902 9.0987 9.0987 10.5204 10.5204 11.7385 11.7385 12.0980 12.0980 13.1200 13.1200 13.1653 13.1653 13.2008 13.2008 13.7609 13.7609 13.9151 13.9151 14.2269 14.2269 14.5993 14.5993 14.8200 14.8200 15.0606 15.0606 15.2283 15.2283 15.5427 15.5427 15.6444 15.6444 15.6915 15.6915 16.2046 16.2046 16.5703 16.5703 17.6318 17.6318 18.5509 18.5509 19.8901 19.8901 20.2115 20.2115 20.6695 20.6695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5467 PWs) bands (ev): -75.6535 -75.6535 -75.6330 -75.6330 -75.6286 -75.6286 -41.3609 -41.3609 -41.3387 -41.3387 -41.2954 -41.2954 -39.7466 -39.7466 -39.6851 -39.6851 -39.6567 -39.6567 -39.4817 -39.4817 -39.4347 -39.4347 -39.4184 -39.4184 -25.5199 -25.5199 -6.4444 -6.4444 -5.1702 -5.1702 -4.7614 -4.7614 6.2546 6.2546 8.6764 8.6764 10.9544 10.9544 12.3328 12.3328 12.3734 12.3734 12.6039 12.6039 13.0277 13.0277 13.5530 13.5530 13.6677 13.6677 14.0711 14.0711 14.6746 14.6746 14.7721 14.7721 14.9350 14.9350 15.0066 15.0066 15.1117 15.1117 15.4508 15.4508 15.5323 15.5323 15.6474 15.6474 17.1155 17.1155 17.2584 17.2584 17.7038 17.7038 18.2596 18.2596 18.8419 18.8419 21.8021 21.8021 22.0423 22.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1849 ( 5467 PWs) bands (ev): -75.6528 -75.6528 -75.6331 -75.6331 -75.6287 -75.6287 -41.3616 -41.3616 -41.3395 -41.3395 -41.2961 -41.2961 -39.7478 -39.7478 -39.6860 -39.6860 -39.6581 -39.6581 -39.4823 -39.4823 -39.4350 -39.4350 -39.4189 -39.4189 -25.5021 -25.5021 -6.4624 -6.4624 -5.1478 -5.1478 -4.8896 -4.8896 6.4331 6.4331 8.7597 8.7597 11.1385 11.1385 12.0424 12.0424 12.6272 12.6272 12.7409 12.7409 12.9510 12.9510 13.5336 13.5336 13.5869 13.5869 14.0164 14.0164 14.2970 14.2970 14.8447 14.8447 14.9239 14.9239 15.1250 15.1250 15.2538 15.2538 15.4031 15.4031 15.5275 15.5275 15.7234 15.7234 17.3231 17.3231 17.4192 17.4192 17.7027 17.7027 18.2674 18.2674 18.5138 18.5138 20.9527 20.9527 21.3706 21.3706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3698 ( 5468 PWs) bands (ev): -75.6520 -75.6520 -75.6331 -75.6331 -75.6286 -75.6286 -41.3634 -41.3634 -41.3414 -41.3414 -41.2982 -41.2982 -39.7508 -39.7508 -39.6887 -39.6887 -39.6618 -39.6618 -39.4837 -39.4837 -39.4355 -39.4355 -39.4200 -39.4200 -25.4565 -25.4565 -6.5393 -6.5393 -5.1645 -5.1645 -5.0899 -5.0899 6.9501 6.9501 8.9485 8.9485 11.6247 11.6247 11.9419 11.9419 12.2381 12.2381 12.7530 12.7530 13.1066 13.1066 13.3991 13.3991 13.6534 13.6534 14.0213 14.0213 14.0613 14.0613 14.7688 14.7688 14.8044 14.8044 15.1602 15.1602 15.2664 15.2664 15.3731 15.3731 15.5597 15.5597 16.0380 16.0380 17.1532 17.1532 17.4275 17.4275 17.7416 17.7416 17.9888 17.9888 18.9650 18.9650 20.2539 20.2539 20.6422 20.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.5548 ( 5471 PWs) bands (ev): -75.6515 -75.6515 -75.6327 -75.6327 -75.6282 -75.6282 -41.3654 -41.3654 -41.3434 -41.3434 -41.3007 -41.3007 -39.7541 -39.7541 -39.6918 -39.6918 -39.6659 -39.6659 -39.4852 -39.4852 -39.4361 -39.4361 -39.4212 -39.4212 -25.4039 -25.4039 -6.6938 -6.6938 -5.3797 -5.3797 -5.0240 -5.0240 7.7516 7.7516 9.1092 9.1092 11.2475 11.2475 12.1323 12.1323 12.2549 12.2549 12.7535 12.7535 13.1267 13.1267 13.4118 13.4118 13.6217 13.6217 13.9729 13.9729 14.1697 14.1697 14.6452 14.6452 14.8556 14.8556 15.1187 15.1187 15.2119 15.2119 15.2707 15.2707 15.7978 15.7978 16.1115 16.1115 16.5318 16.5318 17.0436 17.0436 17.4993 17.4993 17.5354 17.5354 19.8016 19.8016 20.4016 20.4016 20.7777 20.7777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6448 0.6448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.7397 ( 5473 PWs) bands (ev): -75.6510 -75.6510 -75.6324 -75.6324 -75.6282 -75.6282 -41.3668 -41.3668 -41.3448 -41.3448 -41.3023 -41.3023 -39.7563 -39.7563 -39.6938 -39.6938 -39.6686 -39.6686 -39.4862 -39.4862 -39.4365 -39.4365 -39.4219 -39.4219 -25.3691 -25.3691 -6.8336 -6.8336 -5.4670 -5.4670 -4.9800 -4.9800 8.7017 8.7017 9.1761 9.1761 10.2063 10.2063 12.2979 12.2979 12.4422 12.4422 12.9293 12.9293 13.2304 13.2304 13.5149 13.5149 13.6489 13.6489 13.9291 13.9291 14.1243 14.1243 14.5533 14.5533 15.0700 15.0700 15.1617 15.1617 15.2481 15.2481 15.5670 15.5670 15.6964 15.6964 15.9167 15.9167 16.0805 16.0805 16.2155 16.2155 17.1044 17.1044 17.5168 17.5168 20.2125 20.2125 20.5170 20.5170 20.7374 20.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9468 0.9468 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 5466 PWs) bands (ev): -75.6482 -75.6482 -75.6382 -75.6382 -75.6285 -75.6285 -41.3562 -41.3562 -41.3307 -41.3307 -41.3064 -41.3064 -39.7320 -39.7320 -39.6950 -39.6950 -39.6590 -39.6590 -39.4709 -39.4709 -39.4464 -39.4464 -39.4221 -39.4221 -25.5192 -25.5192 -6.4525 -6.4525 -5.1836 -5.1836 -4.7652 -4.7652 6.9091 6.9091 7.9061 7.9061 10.9346 10.9346 12.6768 12.6768 12.7109 12.7109 12.9597 12.9597 13.3272 13.3272 13.4414 13.4414 13.5480 13.5480 13.6566 13.6566 14.2897 14.2897 14.5925 14.5925 14.8638 14.8638 14.9563 14.9563 14.9939 14.9939 15.2696 15.2696 15.5546 15.5546 15.6427 15.6427 16.9703 16.9703 17.4508 17.4508 17.6641 17.6641 19.1267 19.1267 19.5655 19.5655 20.8325 20.8325 21.2583 21.2583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1849 ( 5462 PWs) bands (ev): -75.6478 -75.6478 -75.6378 -75.6378 -75.6286 -75.6286 -41.3570 -41.3570 -41.3314 -41.3314 -41.3071 -41.3071 -39.7331 -39.7331 -39.6962 -39.6962 -39.6603 -39.6603 -39.4713 -39.4713 -39.4468 -39.4468 -39.4225 -39.4225 -25.5014 -25.5014 -6.4692 -6.4692 -5.1600 -5.1600 -4.8928 -4.8928 7.0695 7.0695 8.0313 8.0313 11.0982 11.0982 12.3937 12.3937 12.8489 12.8489 12.9367 12.9367 13.0403 13.0403 13.4263 13.4263 13.6916 13.6916 13.8861 13.8861 14.2959 14.2959 14.5188 14.5188 14.6962 14.6962 14.9017 14.9017 15.0880 15.0880 15.2754 15.2754 15.4736 15.4736 15.7414 15.7414 17.3339 17.3339 17.4967 17.4967 17.8288 17.8288 18.8818 18.8818 19.2927 19.2927 20.3894 20.3894 21.0621 21.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3698 ( 5455 PWs) bands (ev): -75.6469 -75.6469 -75.6374 -75.6374 -75.6284 -75.6284 -41.3587 -41.3587 -41.3333 -41.3333 -41.3090 -41.3090 -39.7359 -39.7359 -39.6993 -39.6993 -39.6636 -39.6636 -39.4724 -39.4724 -39.4478 -39.4478 -39.4234 -39.4234 -25.4561 -25.4561 -6.5426 -6.5426 -5.1664 -5.1664 -5.0987 -5.0987 7.5315 7.5315 8.3671 8.3671 11.4909 11.4909 12.0826 12.0826 12.2327 12.2327 12.8984 12.8984 13.1690 13.1690 13.4022 13.4022 13.8524 13.8524 14.0851 14.0851 14.2843 14.2843 14.4304 14.4304 14.5353 14.5353 14.8872 14.8872 14.9783 14.9783 15.2848 15.2848 15.4610 15.4610 16.0393 16.0393 17.5552 17.5552 17.6555 17.6555 18.1203 18.1203 18.3624 18.3624 18.8324 18.8324 20.0836 20.0836 20.6914 20.6914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.5548 ( 5465 PWs) bands (ev): -75.6467 -75.6467 -75.6372 -75.6372 -75.6281 -75.6281 -41.3608 -41.3608 -41.3355 -41.3355 -41.3115 -41.3115 -39.7392 -39.7392 -39.7028 -39.7028 -39.6675 -39.6675 -39.4736 -39.4736 -39.4489 -39.4489 -39.4244 -39.4244 -25.4038 -25.4038 -6.6932 -6.6932 -5.3801 -5.3801 -5.0290 -5.0290 8.2328 8.2328 8.7883 8.7883 11.3880 11.3880 11.7133 11.7133 12.0053 12.0053 12.9931 12.9931 13.1853 13.1853 13.4019 13.4019 13.6899 13.6899 13.9567 13.9567 14.2565 14.2565 14.5657 14.5657 14.7229 14.7229 14.9351 14.9351 15.0884 15.0884 15.1478 15.1478 15.5677 15.5677 16.3555 16.3555 16.5719 16.5719 17.1683 17.1683 18.0034 18.0034 18.3538 18.3538 19.2839 19.2839 20.3689 20.3689 20.7335 20.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.7397 ( 5471 PWs) bands (ev): -75.6464 -75.6464 -75.6371 -75.6371 -75.6280 -75.6280 -41.3621 -41.3621 -41.3370 -41.3370 -41.3131 -41.3131 -39.7414 -39.7414 -39.7051 -39.7051 -39.6701 -39.6701 -39.4744 -39.4744 -39.4496 -39.4496 -39.4250 -39.4250 -25.3692 -25.3692 -6.8309 -6.8309 -5.4664 -5.4664 -4.9825 -4.9825 8.9857 8.9857 9.1113 9.1113 10.5516 10.5516 11.7014 11.7014 12.0018 12.0018 13.0947 13.0947 13.2087 13.2087 13.3237 13.3237 13.6441 13.6441 13.8643 13.8643 14.1650 14.1650 14.6335 14.6335 15.0548 15.0548 15.1314 15.1314 15.2062 15.2062 15.5935 15.5935 15.6539 15.6539 15.7574 15.7574 16.0752 16.0752 16.4045 16.4045 17.7220 17.7220 18.4648 18.4648 19.8521 19.8521 20.2634 20.2634 20.8275 20.8275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9632 0.9632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 5466 PWs) bands (ev): -75.6437 -75.6437 -75.6437 -75.6437 -75.6275 -75.6275 -41.3545 -41.3545 -41.3247 -41.3247 -41.3136 -41.3136 -39.7233 -39.7233 -39.7026 -39.7026 -39.6594 -39.6594 -39.4647 -39.4647 -39.4520 -39.4520 -39.4241 -39.4241 -25.5189 -25.5189 -6.4552 -6.4552 -5.1881 -5.1881 -4.7665 -4.7665 7.4327 7.4327 7.4609 7.4609 10.6212 10.6212 13.0208 13.0208 13.0412 13.0412 13.0783 13.0783 13.1143 13.1143 13.3720 13.3720 13.6548 13.6548 13.7887 13.7887 13.8261 13.8261 14.5975 14.5975 14.6376 14.6376 14.9792 14.9792 15.2148 15.2148 15.2897 15.2897 15.2923 15.2923 15.7486 15.7486 16.9577 16.9577 17.5697 17.5697 17.5717 17.5717 20.0170 20.0170 20.3414 20.3414 20.3418 20.3418 20.6379 20.6379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1849 ( 5457 PWs) bands (ev): -75.6431 -75.6431 -75.6431 -75.6431 -75.6278 -75.6278 -41.3553 -41.3553 -41.3253 -41.3253 -41.3142 -41.3142 -39.7243 -39.7243 -39.7039 -39.7039 -39.6606 -39.6606 -39.4649 -39.4649 -39.4525 -39.4525 -39.4245 -39.4245 -25.5012 -25.5012 -6.4714 -6.4714 -5.1640 -5.1640 -4.8940 -4.8940 7.5757 7.5757 7.6029 7.6029 10.7872 10.7872 12.7272 12.7272 12.7420 12.7420 13.0913 13.0913 13.0991 13.0991 13.4006 13.4006 13.8888 13.8888 13.9735 13.9735 13.9767 13.9767 14.5294 14.5294 14.5743 14.5743 14.8962 14.8962 15.0651 15.0651 15.2621 15.2621 15.2832 15.2832 15.8200 15.8200 17.3223 17.3223 17.7060 17.7060 17.7106 17.7106 19.5389 19.5389 19.5471 19.5471 20.2528 20.2528 20.8689 20.8689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3698 ( 5469 PWs) bands (ev): -75.6422 -75.6422 -75.6422 -75.6422 -75.6290 -75.6290 -41.3575 -41.3575 -41.3271 -41.3271 -41.3161 -41.3161 -39.7270 -39.7270 -39.7075 -39.7075 -39.6637 -39.6637 -39.4655 -39.4655 -39.4542 -39.4542 -39.4255 -39.4255 -25.4559 -25.4559 -6.5436 -6.5436 -5.1664 -5.1664 -5.1023 -5.1023 7.9791 7.9791 8.0034 8.0034 11.1982 11.1982 12.1566 12.1566 12.1697 12.1697 13.1338 13.1338 13.1481 13.1481 13.4824 13.4824 13.9513 13.9513 13.9864 13.9864 14.3678 14.3678 14.5101 14.5101 14.5572 14.5572 14.7233 14.7233 14.9141 14.9141 15.2208 15.2208 15.2773 15.2773 15.9581 15.9581 17.9966 17.9966 18.0107 18.0107 18.2325 18.2325 18.2751 18.2751 18.2919 18.2919 20.8250 20.8250 21.1129 21.1129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.5548 ( 5481 PWs) bands (ev): -75.6422 -75.6422 -75.6422 -75.6422 -75.6285 -75.6285 -41.3595 -41.3595 -41.3296 -41.3296 -41.3185 -41.3185 -39.7302 -39.7302 -39.7112 -39.7112 -39.6676 -39.6676 -39.4663 -39.4663 -39.4558 -39.4558 -39.4264 -39.4264 -25.4037 -25.4037 -6.6930 -6.6930 -5.3802 -5.3802 -5.0308 -5.0308 8.5563 8.5563 8.5764 8.5764 11.5455 11.5455 11.5529 11.5529 11.6321 11.6321 13.1679 13.1679 13.1985 13.1985 13.6009 13.6009 13.6634 13.6634 13.7008 13.7008 14.3298 14.3298 14.7302 14.7302 14.7387 14.7387 14.8404 14.8404 15.1711 15.1711 15.2336 15.2336 15.2877 15.2877 16.1370 16.1370 16.8697 16.8697 16.8858 16.8858 18.7153 18.7153 18.7336 18.7336 18.7448 18.7448 20.7030 20.7030 20.7041 20.7041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2184 0.2184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.7397 ( 5466 PWs) bands (ev): -75.6415 -75.6415 -75.6415 -75.6415 -75.6283 -75.6283 -41.3608 -41.3608 -41.3309 -41.3309 -41.3198 -41.3198 -39.7322 -39.7322 -39.7137 -39.7137 -39.6700 -39.6700 -39.4667 -39.4667 -39.4568 -39.4568 -39.4269 -39.4269 -25.3692 -25.3692 -6.8300 -6.8300 -5.4661 -5.4661 -4.9834 -4.9834 9.0898 9.0898 9.1065 9.1065 11.0378 11.0378 11.0383 11.0383 11.8657 11.8657 13.1810 13.1810 13.2290 13.2290 13.4346 13.4346 13.4745 13.4745 13.7425 13.7425 14.0554 14.0554 15.0839 15.0839 15.0951 15.0951 15.1928 15.1928 15.2466 15.2466 15.2995 15.2995 15.6611 15.6611 15.9057 15.9057 15.9171 15.9171 16.3175 16.3175 18.0373 18.0373 19.3120 19.3120 19.3339 19.3339 20.2051 20.2051 20.2054 20.2054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.1197 ev ! total energy = -939.43384760 Ry Harris-Foulkes estimate = -939.43384760 Ry estimated scf accuracy < 8.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -520.66860100 Ry hartree contribution = 298.42680622 Ry xc contribution = -110.85652561 Ry ewald contribution = -606.33530150 Ry smearing contrib. (-TS) = -0.00022571 Ry convergence has been achieved in 11 iterations Writing output data file YCo3B2.save init_run : 2.28s CPU 2.36s WALL ( 1 calls) electrons : 72.87s CPU 74.12s WALL ( 1 calls) Called by init_run: wfcinit : 2.09s CPU 2.12s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 63.89s CPU 64.93s WALL ( 11 calls) sum_band : 8.32s CPU 8.50s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.03s WALL ( 12 calls) newd : 0.62s CPU 0.63s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.23s WALL ( 805 calls) cegterg : 61.16s CPU 62.03s WALL ( 385 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.59s WALL ( 385 calls) addusdens : 0.21s CPU 0.22s WALL ( 11 calls) Called by *egterg: h_psi : 38.14s CPU 38.83s WALL ( 1485 calls) s_psi : 1.68s CPU 1.67s WALL ( 1485 calls) g_psi : 0.08s CPU 0.10s WALL ( 1065 calls) cdiaghg : 15.33s CPU 15.48s WALL ( 1450 calls) cegterg:over : 2.70s CPU 2.72s WALL ( 1065 calls) cegterg:upda : 1.94s CPU 2.01s WALL ( 1065 calls) cegterg:last : 0.74s CPU 0.77s WALL ( 385 calls) cdiaghg:chol : 0.92s CPU 0.92s WALL ( 1450 calls) cdiaghg:inve : 0.64s CPU 0.62s WALL ( 1450 calls) cdiaghg:para : 1.13s CPU 1.12s WALL ( 2900 calls) Called by h_psi: h_psi:vloc : 32.00s CPU 32.56s WALL ( 1485 calls) h_psi:vnl : 5.98s CPU 6.12s WALL ( 1485 calls) add_vuspsi : 3.21s CPU 3.21s WALL ( 1485 calls) General routines calbec : 3.78s CPU 3.95s WALL ( 1870 calls) fft : 0.05s CPU 0.07s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 36.10s CPU 36.71s WALL ( 399996 calls) interpolate : 0.01s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 13.17s CPU 13.25s WALL ( 400444 calls) PWSCF : 1m19.44s CPU 1m22.08s WALL This run was terminated on: 13:40:38 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=