Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:10:33 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 37 10 1779 1081 156 Max 52 38 11 1786 1096 161 Sum 3721 2689 745 128319 78307 11399 bravais-lattice index = 14 lattice parameter (alat) = 14.2410 a.u. unit-cell volume = 1742.1498 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 154.00 number of Kohn-Sham states= 184 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 14.240975 celldm(2)= 1.000000 celldm(3)= 0.696523 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 0.696523 ) 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 1.435702 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Nb 13.00 92.90640 Nb( 1.00) Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3482617 ) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3482617 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3482617 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3482617 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3482617 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3482617 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3482617 ) 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 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3482617 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3482617 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3482617 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3482617 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3482617 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2871404), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5742808), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2871404), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5742808), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2871404), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5742808), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2871404), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5742808), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 128319 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 78307 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 278, 184) NL pseudopotentials 1.15 Mb ( 139, 544) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1781) G-vector shells 0.01 Mb ( 879) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.12 Mb ( 278, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 3.05 Mb ( 544, 2, 184) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 153.98343, renormalised to 154.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 58.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.34E-04, avg # of iterations = 1.5 total cpu time spent up to now is 30.6 secs total energy = -1249.09212009 Ry Harris-Foulkes estimate = -1249.98884226 Ry estimated scf accuracy < 1.15303909 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-04, avg # of iterations = 4.8 total cpu time spent up to now is 52.0 secs total energy = -1246.60460816 Ry Harris-Foulkes estimate = -1252.66253703 Ry estimated scf accuracy < 32.85199281 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-04, avg # of iterations = 5.8 total cpu time spent up to now is 73.8 secs total energy = -1249.72940515 Ry Harris-Foulkes estimate = -1249.80708663 Ry estimated scf accuracy < 0.40795133 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.7 secs total energy = -1249.76009726 Ry Harris-Foulkes estimate = -1249.77025796 Ry estimated scf accuracy < 0.02735439 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.4 total cpu time spent up to now is 104.4 secs total energy = -1249.76619245 Ry Harris-Foulkes estimate = -1249.76693044 Ry estimated scf accuracy < 0.00180955 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.18E-06, avg # of iterations = 4.2 total cpu time spent up to now is 119.5 secs total energy = -1249.76649913 Ry Harris-Foulkes estimate = -1249.76662807 Ry estimated scf accuracy < 0.00030111 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 3.3 total cpu time spent up to now is 132.9 secs total energy = -1249.76656300 Ry Harris-Foulkes estimate = -1249.76657581 Ry estimated scf accuracy < 0.00002666 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 3.3 total cpu time spent up to now is 146.2 secs total energy = -1249.76656812 Ry Harris-Foulkes estimate = -1249.76656842 Ry estimated scf accuracy < 0.00000085 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-10, avg # of iterations = 5.4 total cpu time spent up to now is 164.5 secs total energy = -1249.76656850 Ry Harris-Foulkes estimate = -1249.76656851 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-11, avg # of iterations = 3.3 total cpu time spent up to now is 178.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9777 PWs) bands (ev): -38.5567 -38.5567 -38.5189 -38.5189 -38.5189 -38.5189 -38.4978 -38.4978 -38.4951 -38.4951 -38.4951 -38.4951 -38.3660 -38.3660 -38.3582 -38.3582 -38.0979 -38.0979 -38.0975 -38.0975 -16.2138 -16.2138 -16.2119 -16.2119 -16.1293 -16.1293 -16.1234 -16.1234 -16.1227 -16.1227 -16.0874 -16.0874 -16.0597 -16.0597 -16.0318 -16.0318 -15.7932 -15.7932 -15.7076 -15.7076 -14.2902 -14.2902 -14.2803 -14.2803 -14.1313 -14.1313 -14.1175 -14.1175 -14.0784 -14.0784 -14.0395 -14.0395 -14.0382 -14.0382 -14.0340 -14.0340 -14.0064 -14.0064 -13.9957 -13.9957 -13.9690 -13.9690 -13.9518 -13.9518 -13.8640 -13.8640 -13.8053 -13.8053 -13.7978 -13.7978 -13.7317 -13.7317 -13.6393 -13.6393 -13.6228 -13.6228 -13.0707 -13.0707 -13.0700 -13.0700 5.7790 5.7790 7.6131 7.6131 7.6252 7.6252 8.4635 8.4635 8.4670 8.4670 8.8717 8.8717 10.8106 10.8106 11.2104 11.2104 11.5240 11.5240 11.5532 11.5532 11.8258 11.8258 11.8628 11.8628 12.2400 12.2400 12.4927 12.4927 12.5272 12.5272 12.9783 12.9783 12.9817 12.9817 13.4970 13.4970 13.7479 13.7479 13.7688 13.7688 13.8137 13.8137 13.9809 13.9809 13.9833 13.9833 13.9874 13.9874 14.0126 14.0126 14.1768 14.1768 14.2863 14.2863 14.3133 14.3133 14.3784 14.3784 14.3943 14.3943 14.7485 14.7485 15.2137 15.2137 15.6272 15.6272 15.6759 15.6759 15.9776 15.9776 16.0344 16.0344 16.2928 16.2928 16.4488 16.4488 16.6684 16.6684 16.7540 16.7540 16.9958 16.9958 17.7164 17.7164 17.8153 17.8153 17.9512 17.9512 17.9678 17.9678 18.3268 18.3268 18.3501 18.3501 18.4856 18.4856 18.4889 18.4889 18.9037 18.9037 19.0257 19.0258 19.4805 19.4805 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 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 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 0.2871 ( 9784 PWs) bands (ev): -38.5505 -38.5505 -38.5166 -38.5166 -38.5166 -38.5166 -38.5034 -38.5034 -38.4972 -38.4972 -38.4972 -38.4972 -38.3409 -38.3409 -38.3343 -38.3343 -38.1244 -38.1244 -38.1240 -38.1240 -16.1549 -16.1549 -16.1387 -16.1387 -16.1273 -16.1273 -16.1227 -16.1227 -16.0931 -16.0931 -16.0835 -16.0835 -16.0665 -16.0665 -16.0395 -16.0395 -15.8028 -15.8028 -15.7257 -15.7257 -14.2486 -14.2486 -14.2325 -14.2325 -14.1116 -14.1116 -14.1113 -14.1113 -14.0805 -14.0805 -14.0418 -14.0418 -14.0374 -14.0374 -14.0095 -14.0095 -14.0058 -14.0058 -13.9949 -13.9949 -13.9432 -13.9432 -13.9398 -13.9398 -13.8629 -13.8629 -13.8285 -13.8285 -13.7907 -13.7907 -13.7313 -13.7313 -13.6621 -13.6621 -13.6432 -13.6432 -13.2293 -13.2293 -13.2261 -13.2261 6.0090 6.0090 7.7346 7.7346 7.7473 7.7473 8.4140 8.4140 8.4824 8.4824 8.4842 8.4842 11.1115 11.1115 11.3410 11.3410 11.3883 11.3883 11.6386 11.6386 11.8817 11.8817 11.9288 11.9288 12.5104 12.5104 12.7146 12.7146 12.7311 12.7311 13.0491 13.0491 13.0514 13.0514 13.4088 13.4088 13.6628 13.6628 13.6655 13.6655 13.6691 13.6691 13.7996 13.7996 13.8118 13.8118 13.8384 13.8384 13.8823 13.8823 14.0849 14.0849 14.1738 14.1738 14.5128 14.5128 14.5282 14.5282 14.6507 14.6507 14.7294 14.7294 15.4237 15.4237 15.6893 15.6893 15.7159 15.7159 15.7835 15.7835 15.9427 15.9427 16.0030 16.0030 16.5267 16.5267 16.7838 16.7838 16.8386 16.8386 17.5676 17.5676 17.5862 17.5862 17.6430 17.6430 17.6666 17.6666 17.7260 17.7260 18.1589 18.1589 18.1712 18.1712 18.4010 18.4010 18.4827 18.4827 18.4956 18.4956 18.8852 18.8852 19.0967 19.0967 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.5743 ( 9790 PWs) bands (ev): -38.5354 -38.5354 -38.5175 -38.5175 -38.5106 -38.5106 -38.5106 -38.5106 -38.5030 -38.5030 -38.5030 -38.5030 -38.2751 -38.2751 -38.2713 -38.2713 -38.1923 -38.1923 -38.1910 -38.1910 -16.1197 -16.1197 -16.1089 -16.1089 -16.1065 -16.1065 -16.1009 -16.1009 -16.0890 -16.0890 -16.0645 -16.0645 -15.9731 -15.9731 -15.9338 -15.9338 -15.8514 -15.8514 -15.7940 -15.7940 -14.1504 -14.1504 -14.1287 -14.1287 -14.0979 -14.0979 -14.0944 -14.0944 -14.0864 -14.0864 -14.0549 -14.0549 -13.9642 -13.9642 -13.9600 -13.9600 -13.9470 -13.9470 -13.9346 -13.9346 -13.9345 -13.9345 -13.9048 -13.9048 -13.8840 -13.8840 -13.8437 -13.8437 -13.7639 -13.7639 -13.7237 -13.7237 -13.7149 -13.7149 -13.6891 -13.6891 -13.5975 -13.5975 -13.5828 -13.5828 6.6405 6.6405 7.5202 7.5202 8.0487 8.0487 8.0606 8.0606 8.3755 8.3755 8.3809 8.3809 11.3425 11.3425 11.4008 11.4008 11.7336 11.7336 11.8062 11.8062 11.8446 11.8446 12.4585 12.4585 12.6705 12.6705 12.9671 12.9671 12.9755 12.9755 13.0155 13.0155 13.0180 13.0180 13.0194 13.0194 13.4488 13.4488 13.5285 13.5285 13.5310 13.5310 13.6595 13.6595 13.6623 13.6623 13.8282 13.8282 14.0028 14.0028 14.0492 14.0492 14.3196 14.3196 14.3697 14.3697 14.3759 14.3759 14.3911 14.3911 15.5204 15.5204 15.7457 15.7457 15.7835 15.7835 15.7874 15.7874 15.8417 15.8417 15.8571 15.8571 15.8976 15.8976 16.5377 16.5377 17.1129 17.1129 17.1186 17.1186 17.5255 17.5255 17.5447 17.5447 17.5507 17.5507 17.5984 17.5984 17.7105 17.7105 17.7361 17.7361 17.8195 17.8195 18.1932 18.1932 18.2207 18.2207 18.3393 18.3393 18.4804 18.4804 18.5213 18.5213 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2887-0.0000 ( 9767 PWs) bands (ev): -38.5534 -38.5534 -38.5222 -38.5222 -38.5191 -38.5191 -38.4979 -38.4979 -38.4961 -38.4961 -38.4947 -38.4947 -38.3645 -38.3645 -38.3582 -38.3582 -38.0979 -38.0979 -38.0977 -38.0977 -16.2150 -16.2150 -16.2122 -16.2122 -16.1320 -16.1320 -16.1281 -16.1281 -16.1236 -16.1236 -16.0900 -16.0900 -16.0665 -16.0665 -16.0088 -16.0088 -15.7841 -15.7841 -15.7204 -15.7204 -14.2889 -14.2889 -14.2814 -14.2814 -14.1719 -14.1719 -14.1127 -14.1127 -14.0751 -14.0751 -14.0473 -14.0473 -14.0342 -14.0342 -14.0164 -14.0164 -13.9996 -13.9996 -13.9817 -13.9817 -13.9528 -13.9528 -13.9333 -13.9333 -13.8678 -13.8678 -13.8287 -13.8287 -13.7768 -13.7768 -13.7552 -13.7552 -13.6407 -13.6407 -13.6288 -13.6288 -13.0712 -13.0712 -13.0702 -13.0702 6.0121 6.0121 7.3611 7.3611 7.4985 7.4985 8.2575 8.2575 8.4843 8.4843 8.9883 8.9883 10.8414 10.8414 11.2885 11.2885 11.4164 11.4164 11.6522 11.6522 12.0301 12.0301 12.1029 12.1029 12.1168 12.1168 12.4753 12.4753 12.5357 12.5357 12.9385 12.9385 13.0084 13.0084 13.2788 13.2788 13.6549 13.6549 13.8361 13.8361 13.9458 13.9458 14.0600 14.0600 14.1051 14.1051 14.1996 14.1996 14.2099 14.2099 14.2354 14.2354 14.2691 14.2691 14.2843 14.2843 14.3318 14.3318 14.5478 14.5478 14.6321 14.6321 14.7555 14.7555 15.4030 15.4030 15.8724 15.8724 15.9243 15.9243 16.1131 16.1131 16.2238 16.2238 16.4933 16.4933 16.6254 16.6254 16.6840 16.6840 17.0712 17.0712 17.4988 17.4988 17.6918 17.6918 17.8308 17.8308 17.9576 17.9576 18.0453 18.0453 18.1065 18.1065 18.6023 18.6023 18.6646 18.6646 18.8825 18.8825 18.9419 18.9419 19.2240 19.2240 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.5309 0.5309 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 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 0.2887 0.2871 ( 9782 PWs) bands (ev): -38.5477 -38.5477 -38.5194 -38.5194 -38.5168 -38.5168 -38.5031 -38.5031 -38.4982 -38.4982 -38.4971 -38.4971 -38.3400 -38.3400 -38.3349 -38.3349 -38.1241 -38.1241 -38.1239 -38.1239 -16.1549 -16.1549 -16.1460 -16.1460 -16.1268 -16.1268 -16.1183 -16.1183 -16.0954 -16.0954 -16.0889 -16.0889 -16.0724 -16.0724 -16.0194 -16.0194 -15.7948 -15.7948 -15.7374 -15.7374 -14.2453 -14.2453 -14.2327 -14.2327 -14.1581 -14.1581 -14.0881 -14.0881 -14.0623 -14.0623 -14.0530 -14.0530 -14.0370 -14.0370 -14.0281 -14.0281 -13.9967 -13.9967 -13.9688 -13.9688 -13.9417 -13.9417 -13.9210 -13.9210 -13.8663 -13.8663 -13.8436 -13.8436 -13.7764 -13.7764 -13.7484 -13.7484 -13.6624 -13.6624 -13.6465 -13.6465 -13.2293 -13.2293 -13.2263 -13.2263 6.2333 6.2333 7.5062 7.5062 7.6060 7.6060 8.2966 8.2966 8.4464 8.4464 8.6254 8.6254 11.0400 11.0400 11.2816 11.2816 11.3173 11.3173 11.5210 11.5210 12.1738 12.1738 12.2107 12.2107 12.3796 12.3796 12.5719 12.5719 12.7345 12.7345 13.0325 13.0325 13.2961 13.2961 13.3679 13.3679 13.5310 13.5310 13.6176 13.6176 13.6348 13.6348 13.8587 13.8587 13.9685 13.9685 14.0037 14.0037 14.1078 14.1078 14.3002 14.3002 14.3890 14.3890 14.6077 14.6077 14.6377 14.6377 14.6679 14.6679 14.7202 14.7202 15.0493 15.0493 15.4716 15.4716 15.6350 15.6350 15.8713 15.8713 16.0424 16.0424 16.2006 16.2006 16.2765 16.2765 16.5279 16.5279 16.7902 16.7902 17.1934 17.1934 17.4189 17.4189 17.4744 17.4744 17.6183 17.6183 17.7923 17.7923 17.9812 17.9812 18.0450 18.0450 18.2399 18.2399 18.4242 18.4242 18.4620 18.4620 18.9977 18.9977 19.1050 19.1050 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8621 0.8621 0.0230 0.0230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5743 ( 9782 PWs) bands (ev): -38.5335 -38.5335 -38.5165 -38.5165 -38.5122 -38.5122 -38.5107 -38.5107 -38.5037 -38.5037 -38.5037 -38.5037 -38.2747 -38.2747 -38.2717 -38.2717 -38.1920 -38.1920 -38.1910 -38.1910 -16.1241 -16.1241 -16.1154 -16.1154 -16.1087 -16.1087 -16.0947 -16.0947 -16.0892 -16.0892 -16.0501 -16.0501 -15.9694 -15.9694 -15.9406 -15.9406 -15.8457 -15.8457 -15.8031 -15.8031 -14.1518 -14.1518 -14.1433 -14.1433 -14.0946 -14.0946 -14.0784 -14.0784 -14.0649 -14.0649 -14.0459 -14.0459 -13.9982 -13.9982 -13.9720 -13.9720 -13.9606 -13.9606 -13.9396 -13.9396 -13.9203 -13.9203 -13.9018 -13.9018 -13.8896 -13.8896 -13.8377 -13.8377 -13.7541 -13.7541 -13.7320 -13.7320 -13.7110 -13.7110 -13.6881 -13.6881 -13.5926 -13.5926 -13.5816 -13.5816 6.8372 6.8372 7.6176 7.6176 7.8832 7.8832 8.0139 8.0139 8.2463 8.2463 8.3147 8.3147 11.1849 11.1849 11.2305 11.2305 11.3780 11.3780 11.6340 11.6340 12.3499 12.3499 12.5232 12.5232 12.5709 12.5709 12.8049 12.8049 12.9143 12.9143 13.0122 13.0122 13.1886 13.1886 13.2954 13.2954 13.4077 13.4077 13.5964 13.5964 13.6532 13.6532 13.7647 13.7647 13.8222 13.8222 14.0227 14.0227 14.1446 14.1446 14.4131 14.4131 14.4436 14.4436 14.4987 14.4987 14.5256 14.5256 14.6635 14.6635 15.4224 15.4224 15.5628 15.5628 15.7072 15.7072 15.7278 15.7278 15.8607 15.8607 16.0178 16.0178 16.0423 16.0423 16.2180 16.2180 16.6102 16.6102 16.8415 16.8415 17.1159 17.1159 17.1390 17.1390 17.2809 17.2809 17.3290 17.3290 17.4415 17.4415 17.5510 17.5510 17.7518 17.7518 17.9898 17.9898 18.1670 18.1670 18.3142 18.3142 18.5405 18.5405 18.7154 18.7154 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6338 0.6338 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 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 ( 9792 PWs) bands (ev): -38.5487 -38.5487 -38.5267 -38.5267 -38.5194 -38.5194 -38.4980 -38.4980 -38.4974 -38.4974 -38.4947 -38.4947 -38.3624 -38.3624 -38.3595 -38.3595 -38.0979 -38.0979 -38.0977 -38.0977 -16.2161 -16.2161 -16.2124 -16.2124 -16.1374 -16.1374 -16.1282 -16.1282 -16.1252 -16.1252 -16.0951 -16.0951 -16.0658 -16.0658 -15.9920 -15.9920 -15.7674 -15.7674 -15.7411 -15.7411 -14.2859 -14.2859 -14.2846 -14.2846 -14.1880 -14.1880 -14.1311 -14.1311 -14.0676 -14.0676 -14.0458 -14.0458 -14.0298 -14.0298 -14.0232 -14.0232 -13.9837 -13.9837 -13.9800 -13.9800 -13.9316 -13.9316 -13.8755 -13.8755 -13.8684 -13.8684 -13.8633 -13.8633 -13.8016 -13.8016 -13.7560 -13.7560 -13.6408 -13.6408 -13.6366 -13.6366 -13.0718 -13.0718 -13.0704 -13.0704 6.4807 6.4807 6.8447 6.8447 7.3998 7.3998 8.0865 8.0865 8.4750 8.4750 9.1232 9.1232 10.8499 10.8499 11.4484 11.4484 11.6770 11.6770 11.7372 11.7372 11.7876 11.7876 11.8203 11.8203 12.2991 12.2991 12.5257 12.5257 12.5605 12.5605 13.1794 13.1794 13.2295 13.2295 13.2495 13.2495 13.3880 13.3880 13.8369 13.8369 13.8384 13.8384 14.0069 14.0069 14.1209 14.1209 14.1648 14.1648 14.1788 14.1788 14.1996 14.1996 14.3079 14.3079 14.3499 14.3499 14.3864 14.3864 14.6499 14.6499 14.7895 14.7895 15.0286 15.0286 15.0416 15.0416 15.5831 15.5831 16.0633 16.0633 16.1533 16.1533 16.2474 16.2474 16.3779 16.3779 16.6985 16.6985 16.9157 16.9157 17.1584 17.1584 17.3366 17.3366 17.4877 17.4877 17.5563 17.5563 17.7999 17.7999 17.9398 17.9398 18.0590 18.0590 18.6157 18.6157 18.6622 18.6622 18.7550 18.7550 18.7960 18.7960 19.2288 19.2288 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.1667 0.1667 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 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 0.2871 ( 9758 PWs) bands (ev): -38.5439 -38.5439 -38.5227 -38.5227 -38.5169 -38.5169 -38.5028 -38.5028 -38.4990 -38.4990 -38.4972 -38.4972 -38.3380 -38.3380 -38.3358 -38.3358 -38.1241 -38.1241 -38.1239 -38.1239 -16.1555 -16.1555 -16.1502 -16.1502 -16.1294 -16.1294 -16.1086 -16.1086 -16.1005 -16.1005 -16.0972 -16.0972 -16.0719 -16.0719 -16.0044 -16.0044 -15.7799 -15.7799 -15.7562 -15.7562 -14.2405 -14.2405 -14.2351 -14.2351 -14.1741 -14.1741 -14.0984 -14.0984 -14.0577 -14.0577 -14.0445 -14.0445 -14.0409 -14.0409 -14.0334 -14.0334 -13.9815 -13.9815 -13.9664 -13.9664 -13.9378 -13.9378 -13.8831 -13.8831 -13.8756 -13.8756 -13.8533 -13.8533 -13.7914 -13.7914 -13.7501 -13.7501 -13.6627 -13.6627 -13.6501 -13.6501 -13.2291 -13.2291 -13.2266 -13.2266 6.6858 6.6858 7.0197 7.0197 7.5055 7.5055 8.1403 8.1403 8.4274 8.4274 8.7960 8.7960 10.9370 10.9370 11.2061 11.2061 11.5479 11.5479 11.5794 11.5794 11.9210 11.9210 11.9538 11.9538 12.6094 12.6094 12.6914 12.6914 12.8415 12.8415 13.2601 13.2601 13.2746 13.2746 13.2883 13.2883 13.4961 13.4961 13.5513 13.5513 13.5676 13.5676 14.0163 14.0163 14.1474 14.1474 14.1875 14.1875 14.2994 14.2994 14.4938 14.4938 14.5892 14.5892 14.6016 14.6016 14.6350 14.6350 14.6902 14.6902 14.7511 14.7511 15.0817 15.0817 15.1930 15.1930 15.4499 15.4499 15.7283 15.7283 15.9793 15.9793 16.2193 16.2193 16.3808 16.3808 16.6474 16.6474 16.8098 16.8098 16.8551 16.8551 17.1250 17.1250 17.3550 17.3550 17.4548 17.4548 17.6741 17.6741 17.8094 17.8094 18.0054 18.0054 18.0822 18.0822 18.2918 18.2918 18.4027 18.4027 19.0452 19.0452 19.0935 19.0936 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6130 0.6130 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 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 0.5743 ( 9800 PWs) bands (ev): -38.5313 -38.5313 -38.5156 -38.5156 -38.5142 -38.5142 -38.5111 -38.5111 -38.5045 -38.5045 -38.5042 -38.5042 -38.2738 -38.2738 -38.2724 -38.2724 -38.1920 -38.1920 -38.1913 -38.1913 -16.1275 -16.1275 -16.1181 -16.1181 -16.1122 -16.1122 -16.0967 -16.0967 -16.0814 -16.0814 -16.0389 -16.0389 -15.9622 -15.9622 -15.9511 -15.9511 -15.8351 -15.8351 -15.8174 -15.8174 -14.1616 -14.1616 -14.1426 -14.1426 -14.0816 -14.0816 -14.0664 -14.0664 -14.0525 -14.0525 -14.0372 -14.0372 -14.0138 -14.0138 -13.9946 -13.9946 -13.9654 -13.9654 -13.9370 -13.9370 -13.9359 -13.9359 -13.9106 -13.9106 -13.8850 -13.8850 -13.8224 -13.8224 -13.7611 -13.7611 -13.7268 -13.7268 -13.7094 -13.7094 -13.6863 -13.6863 -13.5881 -13.5881 -13.5808 -13.5808 7.2518 7.2518 7.4630 7.4630 7.7244 7.7244 8.0403 8.0403 8.1412 8.1412 8.1735 8.1735 11.0442 11.0442 11.0770 11.0770 11.4160 11.4160 11.6851 11.6851 11.9222 11.9222 12.1719 12.1719 12.8115 12.8115 12.8613 12.8613 13.0876 13.0876 13.1437 13.1437 13.2588 13.2588 13.3747 13.3747 13.5090 13.5090 13.6578 13.6578 13.9034 13.9034 13.9337 13.9337 14.0201 14.0201 14.2223 14.2223 14.4659 14.4659 14.5610 14.5610 14.6628 14.6628 14.7574 14.7574 14.8652 14.8652 14.9182 14.9182 14.9735 14.9735 15.1781 15.1781 15.6636 15.6636 15.7278 15.7278 15.7550 15.7550 16.0425 16.0425 16.0564 16.0564 16.1315 16.1315 16.2700 16.2700 16.6624 16.6624 16.7449 16.7449 16.8329 16.8329 16.8971 16.8971 17.2259 17.2259 17.4359 17.4359 17.4679 17.4679 17.4912 17.4912 17.8398 17.8398 17.8676 17.8676 18.2372 18.2372 18.5408 18.5408 18.7699 18.7699 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0367 0.0367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9760 PWs) bands (ev): -38.5488 -38.5488 -38.5246 -38.5246 -38.5213 -38.5213 -38.4979 -38.4979 -38.4966 -38.4966 -38.4951 -38.4951 -38.3621 -38.3621 -38.3594 -38.3594 -38.0978 -38.0978 -38.0977 -38.0977 -16.2155 -16.2155 -16.2130 -16.2130 -16.1368 -16.1368 -16.1301 -16.1301 -16.1250 -16.1250 -16.0892 -16.0892 -16.0722 -16.0722 -15.9900 -15.9900 -15.7685 -15.7685 -15.7403 -15.7403 -14.2894 -14.2894 -14.2807 -14.2807 -14.1837 -14.1837 -14.1439 -14.1439 -14.0498 -14.0498 -14.0454 -14.0454 -14.0347 -14.0347 -14.0217 -14.0217 -13.9919 -13.9919 -13.9811 -13.9811 -13.9171 -13.9171 -13.8991 -13.8991 -13.8719 -13.8719 -13.8460 -13.8460 -13.8040 -13.8040 -13.7552 -13.7552 -13.6413 -13.6413 -13.6362 -13.6362 -13.0716 -13.0716 -13.0705 -13.0705 6.4170 6.4170 7.0127 7.0127 7.3326 7.3326 7.9427 7.9427 8.6674 8.6674 8.9877 8.9877 11.1924 11.1924 11.2141 11.2141 11.4368 11.4368 11.7595 11.7595 11.9898 11.9898 12.0801 12.0801 12.3731 12.3731 12.4329 12.4329 12.5460 12.5460 12.6065 12.6065 13.0905 13.0905 13.1257 13.1257 13.6524 13.6524 13.9345 13.9345 13.9632 13.9632 13.9924 13.9924 14.1049 14.1049 14.1961 14.1961 14.2475 14.2475 14.2830 14.2830 14.3340 14.3340 14.3812 14.3812 14.4800 14.4800 14.4990 14.4990 14.8165 14.8165 15.0123 15.0123 15.0337 15.0337 15.6087 15.6087 16.0074 16.0074 16.1322 16.1322 16.2593 16.2593 16.3379 16.3379 16.7053 16.7053 16.7701 16.7701 17.0998 17.0998 17.3322 17.3322 17.6103 17.6103 17.6531 17.6531 17.9942 17.9942 18.1066 18.1066 18.1566 18.1566 18.4668 18.4668 18.6202 18.6202 18.7535 18.7535 18.8291 18.8291 19.0916 19.0916 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0769 0.0769 0.0003 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2871 ( 9782 PWs) bands (ev): -38.5441 -38.5441 -38.5213 -38.5213 -38.5186 -38.5186 -38.5029 -38.5029 -38.4985 -38.4985 -38.4976 -38.4976 -38.3382 -38.3382 -38.3358 -38.3358 -38.1241 -38.1241 -38.1240 -38.1240 -16.1561 -16.1561 -16.1497 -16.1497 -16.1279 -16.1279 -16.1122 -16.1122 -16.1004 -16.1004 -16.0914 -16.0914 -16.0770 -16.0770 -16.0029 -16.0029 -15.7808 -15.7808 -15.7555 -15.7555 -14.2450 -14.2450 -14.2292 -14.2292 -14.1743 -14.1743 -14.1087 -14.1087 -14.0511 -14.0511 -14.0407 -14.0407 -14.0382 -14.0382 -14.0291 -14.0291 -13.9863 -13.9863 -13.9754 -13.9754 -13.9263 -13.9263 -13.8993 -13.8993 -13.8675 -13.8675 -13.8510 -13.8510 -13.7926 -13.7926 -13.7493 -13.7493 -13.6627 -13.6627 -13.6502 -13.6502 -13.2289 -13.2289 -13.2268 -13.2268 6.6220 6.6220 7.1853 7.1853 7.4484 7.4484 7.9981 7.9981 8.5888 8.5888 8.7107 8.7107 11.0876 11.0876 11.2793 11.2793 11.3751 11.3751 11.4247 11.4247 12.0780 12.0780 12.3007 12.3007 12.3107 12.3107 12.5913 12.5913 12.7741 12.7741 13.1219 13.1219 13.2036 13.2036 13.3390 13.3390 13.4274 13.4274 13.5177 13.5177 13.9076 13.9076 13.9938 13.9938 14.2352 14.2352 14.2503 14.2503 14.3324 14.3324 14.4514 14.4514 14.5633 14.5633 14.5997 14.5997 14.6150 14.6150 14.6964 14.6964 14.7644 14.7644 15.0099 15.0099 15.0935 15.0935 15.4553 15.4553 15.8400 15.8400 15.9958 15.9958 16.1008 16.1008 16.5589 16.5589 16.5967 16.5967 16.6987 16.6987 16.9433 16.9433 17.1820 17.1820 17.3195 17.3195 17.4396 17.4396 17.8386 17.8386 17.8603 17.8603 17.9988 17.9988 18.1481 18.1481 18.2049 18.2049 18.3264 18.3264 18.9318 18.9318 19.0637 19.0638 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5743 ( 9797 PWs) bands (ev): -38.5314 -38.5314 -38.5155 -38.5155 -38.5134 -38.5134 -38.5120 -38.5120 -38.5043 -38.5043 -38.5042 -38.5042 -38.2738 -38.2738 -38.2724 -38.2724 -38.1919 -38.1919 -38.1914 -38.1914 -16.1268 -16.1268 -16.1196 -16.1196 -16.1101 -16.1101 -16.0987 -16.0987 -16.0815 -16.0815 -16.0379 -16.0379 -15.9629 -15.9629 -15.9505 -15.9505 -15.8357 -15.8357 -15.8170 -15.8170 -14.1629 -14.1629 -14.1401 -14.1401 -14.0822 -14.0822 -14.0695 -14.0695 -14.0565 -14.0565 -14.0326 -14.0326 -14.0139 -14.0139 -13.9787 -13.9787 -13.9685 -13.9685 -13.9544 -13.9544 -13.9350 -13.9350 -13.9032 -13.9032 -13.8879 -13.8879 -13.8217 -13.8217 -13.7604 -13.7604 -13.7261 -13.7261 -13.7097 -13.7097 -13.6869 -13.6869 -13.5876 -13.5876 -13.5813 -13.5813 7.1785 7.1785 7.6473 7.6473 7.6972 7.6972 7.9551 7.9551 8.0864 8.0864 8.2200 8.2200 11.0959 11.0959 11.1958 11.1958 11.4736 11.4736 11.4922 11.4922 11.7416 11.7416 12.1747 12.1747 12.8129 12.8129 13.0053 13.0053 13.0930 13.0930 13.2512 13.2512 13.3472 13.3472 13.3854 13.3854 13.5259 13.5259 13.5973 13.5973 13.8550 13.8550 13.9623 13.9623 14.0916 14.0916 14.1082 14.1082 14.4280 14.4280 14.4677 14.4677 14.6643 14.6643 14.6862 14.6862 14.7835 14.7835 14.9238 14.9238 14.9959 14.9959 15.2098 15.2098 15.5815 15.5815 15.6222 15.6222 15.8453 15.8453 15.9331 15.9331 16.1590 16.1590 16.2488 16.2488 16.4404 16.4404 16.7685 16.7685 16.9525 16.9525 16.9822 16.9822 17.0153 17.0153 17.1016 17.1016 17.3126 17.3126 17.3775 17.3775 17.5007 17.5007 17.5504 17.5504 17.9506 17.9506 17.9778 17.9778 18.6093 18.6093 18.6806 18.6806 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.1532 0.1532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.2255 ev ! total energy = -1249.76656850 Ry Harris-Foulkes estimate = -1249.76656850 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -216.93903926 Ry hartree contribution = 187.45152947 Ry xc contribution = -223.72987765 Ry ewald contribution = -996.54838039 Ry smearing contrib. (-TS) = -0.00080068 Ry convergence has been achieved in 10 iterations Writing output data file Nb5Si3.save init_run : 6.90s CPU 7.02s WALL ( 1 calls) electrons : 167.88s CPU 169.34s WALL ( 1 calls) Called by init_run: wfcinit : 6.45s CPU 6.55s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 147.73s CPU 148.93s WALL ( 11 calls) sum_band : 18.12s CPU 18.34s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 1.99s CPU 2.01s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.15s WALL ( 276 calls) cegterg : 144.62s CPU 145.73s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.71s CPU 2.71s WALL ( 132 calls) addusdens : 0.56s CPU 0.57s WALL ( 11 calls) Called by *egterg: h_psi : 80.27s CPU 81.25s WALL ( 651 calls) s_psi : 13.30s CPU 13.26s WALL ( 651 calls) g_psi : 0.07s CPU 0.07s WALL ( 507 calls) cdiaghg : 44.32s CPU 44.50s WALL ( 627 calls) cegterg:over : 5.32s CPU 5.26s WALL ( 507 calls) cegterg:upda : 3.06s CPU 3.11s WALL ( 507 calls) cegterg:last : 1.29s CPU 1.25s WALL ( 132 calls) cdiaghg:chol : 1.97s CPU 2.00s WALL ( 627 calls) cdiaghg:inve : 1.66s CPU 1.63s WALL ( 627 calls) cdiaghg:para : 3.36s CPU 3.43s WALL ( 1254 calls) Called by h_psi: h_psi:vloc : 62.76s CPU 63.78s WALL ( 651 calls) h_psi:vnl : 17.38s CPU 17.33s WALL ( 651 calls) add_vuspsi : 9.26s CPU 9.24s WALL ( 651 calls) General routines calbec : 10.98s CPU 10.94s WALL ( 783 calls) fft : 0.24s CPU 0.22s WALL ( 335 calls) ffts : 0.04s CPU 0.05s WALL ( 88 calls) fftw : 72.06s CPU 73.38s WALL ( 319940 calls) interpolate : 0.10s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 49.29s CPU 50.54s WALL ( 320363 calls) PWSCF : 3m 2.54s CPU 3m 6.41s WALL This run was terminated on: 8:13:40 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=