Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 9:31 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 80 58 16 2676 1628 246 Max 82 59 17 2679 1643 249 Sum 2917 2093 593 96373 58855 8887 bravais-lattice index = 14 lattice parameter (alat) = 11.7031 a.u. unit-cell volume = 1308.5964 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 11.703073 celldm(2)= 1.000000 celldm(3)= 0.816406 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.816406 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.224881 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 3 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) Fe 8.00 55.84500 Fe( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082028 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -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 ) ( 0.4082028 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082028 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082028 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4082028 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4082028 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4082028 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4082028 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 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 0.2449763), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4899525), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2449763), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4899525), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2449763), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4899525), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2449763), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4899525), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2449763), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4899525), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2449763), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4899525), wk = 0.0250000 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 = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 96373 G-vectors FFT dimensions: ( 64, 64, 50) Smooth grid: 58855 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 424, 154) NL pseudopotentials 1.32 Mb ( 212, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2677) G-vector shells 0.01 Mb ( 1288) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.99 Mb ( 424, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.92 Mb ( 408, 2, 154) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.98722, renormalised to 128.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 68.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 30.5 secs total energy = -1089.67320451 Ry Harris-Foulkes estimate = -1090.21238117 Ry estimated scf accuracy < 0.74055350 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 6.8 total cpu time spent up to now is 55.9 secs total energy = -1087.59346860 Ry Harris-Foulkes estimate = -1092.07765418 Ry estimated scf accuracy < 46.93779113 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 4.6 total cpu time spent up to now is 75.0 secs total energy = -1089.76475563 Ry Harris-Foulkes estimate = -1090.28048329 Ry estimated scf accuracy < 5.02672415 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 2.5 total cpu time spent up to now is 86.4 secs total energy = -1089.98844789 Ry Harris-Foulkes estimate = -1090.01508930 Ry estimated scf accuracy < 0.07559931 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-05, avg # of iterations = 3.3 total cpu time spent up to now is 99.6 secs total energy = -1089.99994057 Ry Harris-Foulkes estimate = -1090.00692688 Ry estimated scf accuracy < 0.02307899 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 3.6 total cpu time spent up to now is 112.3 secs total energy = -1090.00270069 Ry Harris-Foulkes estimate = -1090.00344298 Ry estimated scf accuracy < 0.00183106 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 6.1 total cpu time spent up to now is 129.6 secs total energy = -1090.00314849 Ry Harris-Foulkes estimate = -1090.00316181 Ry estimated scf accuracy < 0.00003690 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 4.6 total cpu time spent up to now is 144.8 secs total energy = -1090.00315947 Ry Harris-Foulkes estimate = -1090.00316158 Ry estimated scf accuracy < 0.00000521 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-09, avg # of iterations = 2.9 total cpu time spent up to now is 157.1 secs total energy = -1090.00316048 Ry Harris-Foulkes estimate = -1090.00316053 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 4.1 total cpu time spent up to now is 171.2 secs total energy = -1090.00316054 Ry Harris-Foulkes estimate = -1090.00316055 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-11, avg # of iterations = 2.2 total cpu time spent up to now is 181.6 secs total energy = -1090.00316054 Ry Harris-Foulkes estimate = -1090.00316054 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 2.3 total cpu time spent up to now is 191.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7321 PWs) bands (ev): -38.1049 -38.1049 -38.0133 -38.0133 -38.0021 -38.0021 -38.0021 -38.0021 -37.9932 -37.9932 -37.9836 -37.9836 -37.9318 -37.9318 -37.9318 -37.9318 -15.7078 -15.7078 -15.7042 -15.7042 -15.6388 -15.6388 -15.5863 -15.5863 -15.5760 -15.5760 -15.5749 -15.5749 -15.5696 -15.5696 -15.3155 -15.3155 -13.7474 -13.7474 -13.7091 -13.7091 -13.7034 -13.7034 -13.6040 -13.6040 -13.6006 -13.6006 -13.5490 -13.5490 -13.5357 -13.5357 -13.5206 -13.5206 -13.4814 -13.4814 -13.4756 -13.4756 -13.4392 -13.4392 -13.2722 -13.2722 -13.2555 -13.2555 -13.2300 -13.2300 -13.1173 -13.1173 -13.0635 -13.0635 6.1332 6.1332 10.1738 10.1738 10.8387 10.8387 11.3656 11.3656 11.8453 11.8453 11.8854 11.8854 13.0990 13.0990 13.5859 13.5859 13.6600 13.6600 13.6848 13.6848 13.6873 13.6873 13.6905 13.6905 13.9537 13.9537 14.2206 14.2206 14.2449 14.2449 14.3911 14.3911 14.6323 14.6323 14.7568 14.7568 14.7696 14.7696 14.8903 14.8903 14.9366 14.9366 15.2206 15.2206 15.2824 15.2824 15.4078 15.4078 15.5020 15.5020 15.8209 15.8209 15.8250 15.8250 15.8407 15.8407 16.2306 16.2306 16.3954 16.3954 16.4590 16.4590 16.4592 16.4592 16.4790 16.4790 16.5424 16.5424 16.5579 16.5579 17.1824 17.1824 17.2596 17.2596 17.8491 17.8491 17.8610 17.8610 17.9287 17.9287 17.9522 17.9522 18.2728 18.2728 18.3068 18.3068 18.3794 18.3794 18.5458 18.5459 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 0.9992 0.9992 0.9205 0.9205 0.9197 0.9197 0.7275 0.7275 0.0246 0.0246 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2450 ( 7349 PWs) bands (ev): -38.0934 -38.0934 -38.0116 -38.0116 -37.9956 -37.9956 -37.9955 -37.9955 -37.9954 -37.9954 -37.9951 -37.9951 -37.9387 -37.9387 -37.9387 -37.9387 -15.6988 -15.6988 -15.6911 -15.6911 -15.6057 -15.6057 -15.6023 -15.6023 -15.5877 -15.5877 -15.5837 -15.5837 -15.5735 -15.5735 -15.3418 -15.3418 -13.7366 -13.7366 -13.7159 -13.7159 -13.6741 -13.6741 -13.6466 -13.6466 -13.6082 -13.6082 -13.5806 -13.5806 -13.5199 -13.5199 -13.4977 -13.4977 -13.4681 -13.4681 -13.4465 -13.4465 -13.4077 -13.4077 -13.2799 -13.2799 -13.2538 -13.2538 -13.2135 -13.2135 -13.1249 -13.1249 -13.1188 -13.1188 6.3492 6.3492 9.1147 9.1147 11.6042 11.6042 11.8533 11.8533 11.9296 11.9296 11.9622 11.9622 13.2649 13.2649 13.2692 13.2692 13.3544 13.3544 13.5042 13.5042 13.6632 13.6632 13.9713 13.9713 14.0079 14.0079 14.0484 14.0484 14.3457 14.3457 14.3512 14.3512 14.4513 14.4513 14.7686 14.7686 14.7713 14.7713 15.0256 15.0256 15.0690 15.0690 15.1908 15.1908 15.4578 15.4578 15.5620 15.5620 15.5698 15.5698 15.8126 15.8126 15.8503 15.8503 15.8861 15.8861 15.9748 15.9748 16.0325 16.0325 16.1703 16.1703 16.3052 16.3052 16.7277 16.7277 16.9511 16.9511 16.9633 16.9633 17.0602 17.0602 17.2148 17.2148 17.7431 17.7431 17.8260 17.8260 17.9170 17.9170 18.1667 18.1667 18.2720 18.2720 18.3343 18.3343 18.5159 18.5159 18.6131 18.6131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4900 ( 7325 PWs) bands (ev): -38.0632 -38.0632 -38.0255 -38.0255 -38.0066 -38.0066 -38.0003 -38.0003 -37.9781 -37.9781 -37.9780 -37.9780 -37.9560 -37.9560 -37.9560 -37.9560 -15.6727 -15.6727 -15.6572 -15.6572 -15.6369 -15.6369 -15.6175 -15.6175 -15.5980 -15.5980 -15.5910 -15.5910 -15.5143 -15.5143 -15.4150 -15.4150 -13.7205 -13.7205 -13.7064 -13.7064 -13.6951 -13.6951 -13.6666 -13.6666 -13.6056 -13.6056 -13.5944 -13.5944 -13.4868 -13.4868 -13.4744 -13.4744 -13.4402 -13.4402 -13.4003 -13.4003 -13.3540 -13.3540 -13.3240 -13.3240 -13.2521 -13.2521 -13.2271 -13.2271 -13.1796 -13.1796 -13.1465 -13.1465 6.9689 6.9689 7.9228 7.9228 12.1952 12.1952 12.2168 12.2168 12.2370 12.2370 12.5714 12.5714 12.7122 12.7122 12.7233 12.7233 13.2325 13.2325 13.2390 13.2390 14.0328 14.0328 14.2734 14.2734 14.2807 14.2807 14.3000 14.3000 14.3259 14.3259 14.3983 14.3983 14.5736 14.5736 14.6335 14.6335 14.6397 14.6397 14.8812 14.8812 15.1271 15.1271 15.2780 15.2780 15.3908 15.3908 15.4140 15.4140 15.4580 15.4580 15.6923 15.6923 15.7708 15.7708 15.8183 15.8183 16.0569 16.0569 16.0919 16.0919 16.3651 16.3651 16.5182 16.5182 16.5383 16.5383 16.6226 16.6226 16.6240 16.6240 17.2686 17.2686 17.3026 17.3026 17.7832 17.7832 17.8755 17.8755 17.9549 17.9549 18.0997 18.0997 18.3078 18.3078 18.4014 18.4014 18.4207 18.4208 18.4738 18.4738 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 0.9999 0.9999 0.1302 0.1302 0.0331 0.0331 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 7348 PWs) bands (ev): -38.0952 -38.0952 -38.0339 -38.0339 -38.0136 -38.0136 -38.0080 -38.0080 -37.9722 -37.9722 -37.9673 -37.9673 -37.9380 -37.9380 -37.9355 -37.9355 -15.7001 -15.7001 -15.6952 -15.6952 -15.6475 -15.6475 -15.6401 -15.6401 -15.5788 -15.5788 -15.5747 -15.5747 -15.4934 -15.4934 -15.3400 -15.3400 -13.7328 -13.7328 -13.7123 -13.7123 -13.6997 -13.6997 -13.6454 -13.6454 -13.6115 -13.6115 -13.5787 -13.5787 -13.5125 -13.5125 -13.5031 -13.5031 -13.4813 -13.4813 -13.4290 -13.4290 -13.4095 -13.4095 -13.3055 -13.3055 -13.2519 -13.2519 -13.2044 -13.2044 -13.1489 -13.1489 -13.0850 -13.0850 6.2062 6.2062 10.2218 10.2218 10.8757 10.8757 10.9217 10.9217 12.0133 12.0133 12.3439 12.3439 12.8737 12.8737 13.2127 13.2127 13.5919 13.5919 13.6074 13.6074 13.7506 13.7506 13.8449 13.8449 13.8733 13.8733 14.2082 14.2082 14.2181 14.2181 14.4681 14.4681 14.5236 14.5236 14.5651 14.5651 14.6824 14.6824 14.7457 14.7457 15.1188 15.1188 15.2879 15.2879 15.3150 15.3150 15.3496 15.3496 15.6069 15.6069 15.6902 15.6902 15.7537 15.7537 16.0178 16.0178 16.2100 16.2100 16.2908 16.2908 16.3168 16.3168 16.3584 16.3584 16.4721 16.4721 16.5181 16.5181 17.1713 17.1713 17.3615 17.3615 17.5539 17.5539 17.7041 17.7041 17.7157 17.7157 17.8147 17.8147 17.9109 17.9109 18.3713 18.3713 18.5094 18.5094 18.6562 18.6562 18.9562 18.9562 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 0.9999 0.9999 0.8163 0.8163 0.1312 0.1312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2450 ( 7350 PWs) bands (ev): -38.0846 -38.0846 -38.0279 -38.0279 -38.0119 -38.0119 -38.0065 -38.0065 -37.9786 -37.9786 -37.9687 -37.9687 -37.9445 -37.9445 -37.9416 -37.9416 -15.6918 -15.6918 -15.6824 -15.6824 -15.6457 -15.6457 -15.6209 -15.6209 -15.5853 -15.5853 -15.5804 -15.5804 -15.5099 -15.5099 -15.3652 -15.3652 -13.7304 -13.7304 -13.7094 -13.7094 -13.6771 -13.6771 -13.6562 -13.6562 -13.6261 -13.6261 -13.5941 -13.5941 -13.5068 -13.5068 -13.4773 -13.4773 -13.4526 -13.4526 -13.4295 -13.4295 -13.3935 -13.3935 -13.3047 -13.3047 -13.2482 -13.2482 -13.2030 -13.2030 -13.1727 -13.1727 -13.1173 -13.1173 6.4109 6.4109 9.1287 9.1287 11.1085 11.1085 12.0127 12.0127 12.0221 12.0221 12.4910 12.4910 12.9311 12.9311 13.2058 13.2058 13.3102 13.3102 13.5946 13.5946 13.7853 13.7853 13.8239 13.8239 14.0294 14.0294 14.1543 14.1543 14.2503 14.2503 14.3160 14.3160 14.4301 14.4301 14.6939 14.6939 14.7141 14.7141 14.8065 14.8065 15.2048 15.2048 15.3086 15.3086 15.3370 15.3370 15.3743 15.3743 15.4907 15.4907 15.7061 15.7061 15.7268 15.7268 15.8707 15.8707 16.0452 16.0452 16.1170 16.1170 16.1672 16.1672 16.4854 16.4854 16.7132 16.7132 16.8071 16.8071 16.8454 16.8454 17.0911 17.0911 17.2611 17.2611 17.7091 17.7091 17.7692 17.7692 18.2543 18.2543 18.2961 18.2961 18.4089 18.4089 18.6095 18.6095 18.6627 18.6627 18.8852 18.8852 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 0.6248 0.6248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4900 ( 7329 PWs) bands (ev): -38.0562 -38.0562 -38.0226 -38.0226 -38.0149 -38.0149 -38.0094 -38.0094 -37.9748 -37.9748 -37.9694 -37.9694 -37.9595 -37.9595 -37.9571 -37.9571 -15.6689 -15.6689 -15.6574 -15.6574 -15.6530 -15.6530 -15.6271 -15.6271 -15.5845 -15.5845 -15.5501 -15.5501 -15.5251 -15.5251 -15.4342 -15.4342 -13.7287 -13.7287 -13.7108 -13.7108 -13.6900 -13.6900 -13.6573 -13.6573 -13.6059 -13.6059 -13.5784 -13.5784 -13.4848 -13.4848 -13.4653 -13.4653 -13.4284 -13.4284 -13.4030 -13.4030 -13.3610 -13.3610 -13.3345 -13.3345 -13.2460 -13.2460 -13.2318 -13.2318 -13.1938 -13.1938 -13.1589 -13.1589 7.0044 7.0044 7.9351 7.9351 11.7344 11.7344 12.1442 12.1442 12.4926 12.4926 12.5181 12.5181 12.9335 12.9335 13.0703 13.0703 13.3432 13.3432 13.3657 13.3657 13.9712 13.9712 14.1392 14.1392 14.1944 14.1944 14.3019 14.3019 14.3893 14.3893 14.4067 14.4067 14.5937 14.5937 14.6874 14.6874 14.7903 14.7903 14.8494 14.8494 14.9916 14.9916 15.0306 15.0306 15.1975 15.1975 15.2204 15.2204 15.2822 15.2822 15.4137 15.4137 15.6839 15.6839 15.8043 15.8043 16.0020 16.0020 16.0348 16.0348 16.2585 16.2585 16.4734 16.4734 16.5920 16.5920 16.7241 16.7241 17.0641 17.0641 17.1703 17.1703 17.3954 17.3954 17.5637 17.5637 17.7153 17.7153 17.9424 17.9424 17.9840 17.9840 18.3253 18.3253 18.7946 18.7946 18.8240 18.8240 18.9670 18.9670 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 0.8013 0.8013 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 7382 PWs) bands (ev): -38.0694 -38.0694 -38.0690 -38.0690 -38.0134 -38.0134 -38.0124 -38.0124 -37.9534 -37.9534 -37.9533 -37.9533 -37.9471 -37.9471 -37.9469 -37.9469 -15.6815 -15.6815 -15.6805 -15.6805 -15.6695 -15.6695 -15.6679 -15.6679 -15.5781 -15.5781 -15.5766 -15.5766 -15.4066 -15.4066 -15.4057 -15.4057 -13.7128 -13.7128 -13.7040 -13.7040 -13.6937 -13.6937 -13.6882 -13.6882 -13.6153 -13.6153 -13.6105 -13.6105 -13.5106 -13.5106 -13.5087 -13.5087 -13.4198 -13.4198 -13.4084 -13.4084 -13.3628 -13.3628 -13.3542 -13.3542 -13.2325 -13.2325 -13.2224 -13.2224 -13.1412 -13.1412 -13.1332 -13.1332 6.2831 6.2831 10.2728 10.2728 10.5896 10.5896 11.0069 11.0069 12.2394 12.2394 12.5742 12.5742 12.7272 12.7272 12.9711 12.9711 13.3819 13.3819 13.6497 13.6497 13.6704 13.6704 13.8217 13.8217 13.9422 13.9422 14.1250 14.1250 14.1952 14.1952 14.2620 14.2620 14.4253 14.4253 14.5061 14.5061 14.6750 14.6750 14.7380 14.7380 15.0967 15.0967 15.1640 15.1640 15.3528 15.3528 15.4055 15.4055 15.6640 15.6640 16.0659 16.0659 16.1065 16.1065 16.1174 16.1174 16.1749 16.1749 16.1950 16.1950 16.1965 16.1965 16.3152 16.3152 16.4350 16.4350 16.5097 16.5097 17.1705 17.1705 17.2564 17.2564 17.4022 17.4022 17.5889 17.5889 17.7811 17.7811 17.9203 17.9203 18.2757 18.2757 18.3812 18.3812 18.5262 18.5262 18.6908 18.6908 19.1656 19.1656 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 0.9854 0.9854 0.2183 0.2183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2450 ( 7358 PWs) bands (ev): -38.0605 -38.0605 -38.0601 -38.0601 -38.0116 -38.0116 -38.0108 -38.0108 -37.9597 -37.9597 -37.9597 -37.9597 -37.9511 -37.9511 -37.9510 -37.9510 -15.6782 -15.6782 -15.6767 -15.6767 -15.6550 -15.6550 -15.6501 -15.6501 -15.5829 -15.5829 -15.5797 -15.5797 -15.4303 -15.4303 -15.4258 -15.4258 -13.7230 -13.7230 -13.7017 -13.7017 -13.6730 -13.6730 -13.6682 -13.6682 -13.6333 -13.6333 -13.6244 -13.6244 -13.4891 -13.4891 -13.4680 -13.4680 -13.4287 -13.4287 -13.4128 -13.4128 -13.3510 -13.3510 -13.3423 -13.3423 -13.2494 -13.2494 -13.2331 -13.2331 -13.1661 -13.1661 -13.1409 -13.1409 6.4752 6.4752 9.1419 9.1419 10.8550 10.8550 12.1166 12.1166 12.2308 12.2308 12.6235 12.6235 12.9301 12.9301 13.1596 13.1596 13.2892 13.2892 13.5117 13.5117 13.5223 13.5223 14.0332 14.0332 14.0626 14.0626 14.1006 14.1006 14.1259 14.1259 14.3211 14.3211 14.4329 14.4329 14.4403 14.4403 14.6455 14.6455 14.7847 14.7847 14.9228 14.9228 15.2907 15.2907 15.4565 15.4565 15.5164 15.5164 15.5354 15.5354 15.6612 15.6612 15.8148 15.8148 15.9715 15.9715 16.0763 16.0763 16.2073 16.2073 16.2780 16.2780 16.4544 16.4544 16.4893 16.4893 16.5300 16.5300 16.9413 16.9413 17.0527 17.0527 17.2107 17.2107 17.4506 17.4506 18.1890 18.1890 18.2280 18.2280 18.2838 18.2838 18.4172 18.4172 18.7132 18.7132 18.7549 18.7549 19.3179 19.3182 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 0.9420 0.9420 0.5557 0.5557 0.0591 0.0591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.4900 ( 7340 PWs) bands (ev): -38.0380 -38.0380 -38.0377 -38.0377 -38.0161 -38.0161 -38.0161 -38.0161 -37.9674 -37.9674 -37.9671 -37.9671 -37.9611 -37.9611 -37.9609 -37.9609 -15.6667 -15.6667 -15.6626 -15.6626 -15.6478 -15.6478 -15.6422 -15.6422 -15.5570 -15.5570 -15.5507 -15.5507 -15.4892 -15.4892 -15.4821 -15.4821 -13.7262 -13.7262 -13.7131 -13.7131 -13.6872 -13.6872 -13.6786 -13.6786 -13.5768 -13.5768 -13.5561 -13.5561 -13.4937 -13.4937 -13.4598 -13.4598 -13.4262 -13.4262 -13.3967 -13.3967 -13.3651 -13.3651 -13.3458 -13.3458 -13.2495 -13.2495 -13.2269 -13.2269 -13.2045 -13.2045 -13.1773 -13.1773 7.0401 7.0401 7.9467 7.9467 11.5902 11.5902 12.0716 12.0716 12.3635 12.3635 12.6714 12.6714 13.2637 13.2637 13.3149 13.3149 13.4514 13.4514 13.4856 13.4856 14.0040 14.0040 14.1099 14.1099 14.1734 14.1734 14.1901 14.1901 14.2022 14.2022 14.3245 14.3245 14.3919 14.3919 14.5643 14.5643 14.6399 14.6399 14.7182 14.7182 14.7751 14.7751 14.8272 14.8272 15.0965 15.0965 15.2867 15.2867 15.5676 15.5676 15.7398 15.7398 15.8100 15.8100 15.8159 15.8159 16.0107 16.0107 16.1246 16.1246 16.1837 16.1837 16.4167 16.4167 16.5641 16.5641 16.6364 16.6364 16.8280 16.8280 16.8489 16.8489 17.1376 17.1376 17.2593 17.2593 17.9115 17.9115 18.1844 18.1844 18.4311 18.4311 18.5402 18.5402 18.9206 18.9206 19.1804 19.1804 19.1908 19.1908 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 0.9962 0.9962 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 7326 PWs) bands (ev): -38.0873 -38.0873 -38.0459 -38.0459 -38.0128 -38.0128 -38.0028 -38.0028 -37.9830 -37.9830 -37.9499 -37.9499 -37.9498 -37.9498 -37.9316 -37.9316 -15.7065 -15.7065 -15.6760 -15.6760 -15.6737 -15.6737 -15.6308 -15.6308 -15.5764 -15.5764 -15.5657 -15.5657 -15.4753 -15.4753 -15.3616 -15.3616 -13.7281 -13.7281 -13.7113 -13.7113 -13.6967 -13.6967 -13.6724 -13.6724 -13.5950 -13.5950 -13.5811 -13.5811 -13.5190 -13.5190 -13.4999 -13.4999 -13.4548 -13.4548 -13.4178 -13.4178 -13.4066 -13.4066 -13.3212 -13.3212 -13.2562 -13.2562 -13.1918 -13.1918 -13.1754 -13.1754 -13.0906 -13.0906 6.2666 6.2666 10.2560 10.2560 10.9250 10.9250 10.9872 10.9872 11.6141 11.6141 12.5024 12.5024 12.9927 12.9927 13.2020 13.2020 13.4151 13.4151 13.7028 13.7028 13.7116 13.7116 13.8926 13.8926 13.9103 13.9103 14.0715 14.0715 14.0915 14.0915 14.3540 14.3540 14.3844 14.3844 14.3984 14.3984 14.7159 14.7159 14.8505 14.8505 15.0091 15.0091 15.0787 15.0787 15.1501 15.1501 15.4618 15.4618 15.7665 15.7665 15.9148 15.9148 15.9815 15.9815 16.0426 16.0426 16.2364 16.2364 16.2629 16.2629 16.3336 16.3336 16.3566 16.3566 16.4879 16.4879 16.5245 16.5245 17.2650 17.2650 17.2936 17.2936 17.3460 17.3460 17.6178 17.6178 17.9189 17.9189 18.0193 18.0193 18.1328 18.1328 18.2801 18.2801 18.4124 18.4124 18.5402 18.5402 19.1287 19.1289 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 0.5813 0.5813 0.0859 0.0859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2450 ( 7354 PWs) bands (ev): -38.0773 -38.0773 -38.0394 -38.0394 -38.0112 -38.0112 -37.9960 -37.9960 -37.9922 -37.9922 -37.9554 -37.9554 -37.9544 -37.9544 -37.9385 -37.9385 -15.6950 -15.6950 -15.6706 -15.6706 -15.6631 -15.6631 -15.6101 -15.6101 -15.5830 -15.5830 -15.5779 -15.5779 -15.4930 -15.4930 -15.3857 -15.3857 -13.7226 -13.7226 -13.7082 -13.7082 -13.6891 -13.6891 -13.6589 -13.6589 -13.6102 -13.6102 -13.5946 -13.5946 -13.5048 -13.5048 -13.4813 -13.4813 -13.4456 -13.4456 -13.4202 -13.4202 -13.3869 -13.3869 -13.3244 -13.3244 -13.2462 -13.2462 -13.2092 -13.2092 -13.1872 -13.1872 -13.1159 -13.1159 6.4612 6.4612 9.1368 9.1368 11.1498 11.1498 11.7329 11.7329 12.1489 12.1489 12.5702 12.5702 13.0034 13.0034 13.0335 13.0335 13.4933 13.4933 13.6323 13.6323 13.8270 13.8270 13.8497 13.8497 13.9905 13.9905 14.0357 14.0357 14.1465 14.1465 14.2963 14.2963 14.3843 14.3843 14.5623 14.5623 14.7377 14.7377 14.8832 14.8832 14.9711 14.9711 15.1432 15.1432 15.2675 15.2675 15.4587 15.4587 15.5098 15.5098 15.7210 15.7210 15.7873 15.7873 15.8172 15.8172 15.9627 15.9627 16.1238 16.1238 16.3322 16.3322 16.4463 16.4463 16.6591 16.6591 16.8376 16.8376 16.9397 16.9397 17.1315 17.1315 17.2619 17.2619 17.7369 17.7369 17.8403 17.8403 18.1968 18.1968 18.3124 18.3124 18.3814 18.3814 18.4417 18.4417 18.8992 18.8992 19.0094 19.0094 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 0.9672 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4900 ( 7353 PWs) bands (ev): -38.0507 -38.0507 -38.0259 -38.0259 -38.0151 -38.0151 -38.0106 -38.0106 -37.9784 -37.9784 -37.9645 -37.9645 -37.9632 -37.9632 -37.9563 -37.9563 -15.6652 -15.6652 -15.6611 -15.6611 -15.6507 -15.6507 -15.6185 -15.6185 -15.5783 -15.5783 -15.5432 -15.5432 -15.5297 -15.5297 -15.4511 -15.4511 -13.7266 -13.7266 -13.7073 -13.7073 -13.6805 -13.6805 -13.6436 -13.6436 -13.6076 -13.6076 -13.5850 -13.5850 -13.4925 -13.4925 -13.4510 -13.4510 -13.4291 -13.4291 -13.4168 -13.4168 -13.3666 -13.3666 -13.3419 -13.3419 -13.2429 -13.2429 -13.2291 -13.2291 -13.1998 -13.1998 -13.1635 -13.1635 7.0314 7.0314 7.9420 7.9420 11.7531 11.7531 12.0709 12.0709 12.4710 12.4710 12.5221 12.5221 12.9477 12.9477 12.9805 12.9805 13.6197 13.6197 13.7125 13.7125 14.0430 14.0430 14.0782 14.0782 14.1955 14.1955 14.2047 14.2047 14.3295 14.3295 14.3482 14.3482 14.5916 14.5916 14.6284 14.6284 14.6393 14.6393 14.7866 14.7866 14.8428 14.8428 14.9466 14.9466 15.0890 15.0890 15.1114 15.1114 15.2957 15.2957 15.5527 15.5527 15.6170 15.6170 15.7366 15.7366 15.8763 15.8763 15.9431 15.9431 16.2680 16.2680 16.4349 16.4349 16.7743 16.7743 16.8954 16.8954 16.9476 16.9476 17.2512 17.2512 17.2651 17.2651 17.3708 17.3708 17.7669 17.7669 18.1661 18.1661 18.2503 18.2503 18.6072 18.6072 18.6914 18.6914 18.7274 18.7274 18.9884 18.9884 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 0.9856 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 7362 PWs) bands (ev): -38.0681 -38.0681 -38.0678 -38.0678 -38.0099 -38.0099 -38.0084 -38.0084 -37.9688 -37.9688 -37.9685 -37.9685 -37.9367 -37.9367 -37.9361 -37.9361 -15.7008 -15.7008 -15.6973 -15.6973 -15.6476 -15.6476 -15.6424 -15.6424 -15.5705 -15.5705 -15.5688 -15.5688 -15.4236 -15.4236 -15.4114 -15.4114 -13.7243 -13.7243 -13.7173 -13.7173 -13.6941 -13.6941 -13.6720 -13.6720 -13.5962 -13.5962 -13.5906 -13.5906 -13.5197 -13.5197 -13.5042 -13.5042 -13.4204 -13.4204 -13.4172 -13.4172 -13.3654 -13.3654 -13.3501 -13.3501 -13.2533 -13.2533 -13.2493 -13.2493 -13.1373 -13.1373 -13.1136 -13.1136 6.3297 6.3297 10.2914 10.2914 10.8393 10.8393 11.0711 11.0711 11.6721 11.6721 12.3311 12.3311 13.0257 13.0257 13.1551 13.1551 13.2835 13.2835 13.5934 13.5934 13.6070 13.6070 13.7763 13.7763 13.8763 13.8763 14.1150 14.1150 14.2049 14.2049 14.2932 14.2932 14.5017 14.5017 14.5686 14.5686 14.6612 14.6612 14.6783 14.6783 14.8025 14.8025 15.0116 15.0116 15.1656 15.1656 15.3638 15.3638 16.0207 16.0207 16.0495 16.0495 16.1446 16.1446 16.1984 16.1984 16.2127 16.2127 16.2626 16.2626 16.3315 16.3315 16.4518 16.4518 16.4953 16.4953 16.5370 16.5370 17.0696 17.0696 17.1237 17.1237 17.1680 17.1680 17.6602 17.6602 17.7767 17.7767 18.2247 18.2247 18.2623 18.2623 18.3343 18.3343 18.5016 18.5016 18.8106 18.8106 19.1458 19.1458 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 0.9517 0.9517 0.4467 0.4467 0.0361 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2450 ( 7348 PWs) bands (ev): -38.0594 -38.0594 -38.0592 -38.0592 -38.0072 -38.0072 -38.0061 -38.0061 -37.9739 -37.9739 -37.9733 -37.9733 -37.9429 -37.9429 -37.9422 -37.9422 -15.6909 -15.6909 -15.6874 -15.6874 -15.6342 -15.6342 -15.6282 -15.6282 -15.5798 -15.5798 -15.5768 -15.5768 -15.4448 -15.4448 -15.4329 -15.4329 -13.7185 -13.7185 -13.7122 -13.7122 -13.6839 -13.6839 -13.6513 -13.6513 -13.6141 -13.6141 -13.6049 -13.6049 -13.4950 -13.4950 -13.4817 -13.4817 -13.4315 -13.4315 -13.4120 -13.4120 -13.3665 -13.3665 -13.3522 -13.3522 -13.2563 -13.2563 -13.2455 -13.2455 -13.1570 -13.1570 -13.1285 -13.1285 6.5133 6.5133 9.1448 9.1448 11.0896 11.0896 11.7740 11.7740 12.3151 12.3151 12.4051 12.4051 12.9315 12.9315 13.3048 13.3048 13.3193 13.3193 13.4589 13.4589 13.6898 13.6898 13.8791 13.8791 13.9339 13.9339 14.0307 14.0307 14.1507 14.1507 14.4316 14.4316 14.4625 14.4625 14.5652 14.5652 14.7202 14.7202 14.7488 14.7488 14.9147 14.9147 15.0911 15.0911 15.1760 15.1760 15.2333 15.2333 15.5450 15.5450 15.7140 15.7140 15.8542 15.8542 16.0567 16.0567 16.1030 16.1030 16.2605 16.2605 16.3484 16.3484 16.4748 16.4748 16.5940 16.5940 16.6340 16.6340 16.8990 16.8990 17.0670 17.0670 17.2380 17.2380 17.4592 17.4592 18.1163 18.1163 18.1317 18.1317 18.4119 18.4119 18.4362 18.4362 18.5780 18.5780 18.7579 18.7579 19.0997 19.0997 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 0.7844 0.7844 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.4900 ( 7344 PWs) bands (ev): -38.0375 -38.0375 -38.0374 -38.0374 -38.0136 -38.0136 -38.0135 -38.0135 -37.9741 -37.9741 -37.9729 -37.9729 -37.9583 -37.9583 -37.9574 -37.9574 -15.6655 -15.6655 -15.6622 -15.6622 -15.6331 -15.6331 -15.6292 -15.6292 -15.5631 -15.5631 -15.5543 -15.5543 -15.4996 -15.4996 -15.4887 -15.4887 -13.7184 -13.7184 -13.6996 -13.6996 -13.6771 -13.6771 -13.6584 -13.6584 -13.5901 -13.5901 -13.5707 -13.5707 -13.4982 -13.4982 -13.4718 -13.4718 -13.4314 -13.4314 -13.4120 -13.4120 -13.3683 -13.3683 -13.3530 -13.3530 -13.2411 -13.2411 -13.2272 -13.2272 -13.1990 -13.1990 -13.1726 -13.1726 7.0586 7.0586 7.9485 7.9485 11.7593 11.7593 12.0503 12.0503 12.3792 12.3792 12.7011 12.7011 12.9480 12.9480 12.9889 12.9889 13.7190 13.7190 13.8957 13.8957 13.9445 13.9445 13.9953 13.9953 14.1265 14.1265 14.2202 14.2202 14.2706 14.2706 14.4099 14.4099 14.4650 14.4650 14.5447 14.5447 14.6595 14.6595 14.7324 14.7324 14.7609 14.7609 14.7993 14.7993 15.0046 15.0046 15.1029 15.1029 15.3304 15.3304 15.4599 15.4599 15.7655 15.7655 15.8192 15.8192 15.8823 15.8823 16.2273 16.2273 16.4124 16.4124 16.4580 16.4580 16.5299 16.5299 16.8209 16.8209 16.8497 16.8497 16.9700 16.9700 17.0815 17.0815 17.1048 17.1048 17.9682 17.9682 18.3790 18.3790 18.6062 18.6062 18.6578 18.6578 18.9062 18.9062 18.9643 18.9643 19.0895 19.0896 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 0.9972 0.9972 0.9259 0.9259 0.0597 0.0597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 7396 PWs) bands (ev): -38.0666 -38.0666 -38.0665 -38.0665 -38.0048 -38.0048 -38.0025 -38.0025 -37.9806 -37.9806 -37.9806 -37.9806 -37.9325 -37.9325 -37.9316 -37.9316 -15.7090 -15.7090 -15.7050 -15.7050 -15.6360 -15.6360 -15.6297 -15.6297 -15.5590 -15.5590 -15.5579 -15.5579 -15.4407 -15.4407 -15.4214 -15.4214 -13.7347 -13.7347 -13.7280 -13.7280 -13.6849 -13.6849 -13.6618 -13.6618 -13.5814 -13.5814 -13.5772 -13.5772 -13.5228 -13.5228 -13.4871 -13.4871 -13.4466 -13.4466 -13.4257 -13.4257 -13.3516 -13.3516 -13.3430 -13.3430 -13.2842 -13.2842 -13.2698 -13.2698 -13.1313 -13.1313 -13.1019 -13.1019 6.3781 6.3781 10.3102 10.3102 11.1247 11.1247 11.3271 11.3271 11.3689 11.3689 11.8035 11.8035 13.2236 13.2236 13.2582 13.2582 13.2583 13.2583 13.3721 13.3721 13.5879 13.5879 13.7298 13.7298 13.7341 13.7341 13.7671 13.7671 14.0672 14.0672 14.5659 14.5659 14.5803 14.5803 14.6923 14.6923 14.6939 14.6939 14.8012 14.8012 14.8607 14.8607 15.1208 15.1208 15.1621 15.1621 15.1860 15.1860 15.6292 15.6292 16.2412 16.2412 16.2503 16.2503 16.2668 16.2668 16.3891 16.3891 16.4246 16.4246 16.4582 16.4582 16.4943 16.4943 16.5256 16.5256 16.5590 16.5590 16.6385 16.6385 16.9309 16.9309 17.0071 17.0071 17.9096 17.9096 17.9180 17.9180 18.2025 18.2025 18.2567 18.2567 18.3846 18.3846 18.5338 18.5338 18.6286 18.6286 19.0449 19.0449 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 0.9995 0.9995 0.9932 0.9932 0.9251 0.9251 0.4637 0.4637 0.0797 0.0797 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2450 ( 7332 PWs) bands (ev): -38.0583 -38.0583 -38.0582 -38.0582 -37.9976 -37.9976 -37.9953 -37.9953 -37.9886 -37.9886 -37.9886 -37.9886 -37.9391 -37.9391 -37.9381 -37.9381 -15.6971 -15.6971 -15.6927 -15.6927 -15.6207 -15.6207 -15.6130 -15.6130 -15.5730 -15.5730 -15.5715 -15.5715 -15.4607 -15.4607 -15.4427 -15.4427 -13.7206 -13.7206 -13.7147 -13.7147 -13.6840 -13.6840 -13.6411 -13.6411 -13.5935 -13.5935 -13.5898 -13.5898 -13.4985 -13.4985 -13.4800 -13.4800 -13.4544 -13.4544 -13.4180 -13.4180 -13.3793 -13.3793 -13.3588 -13.3588 -13.2608 -13.2608 -13.2551 -13.2551 -13.1498 -13.1498 -13.1189 -13.1189 6.5527 6.5527 9.1484 9.1484 11.5054 11.5054 11.5424 11.5424 11.9584 11.9584 12.4402 12.4402 13.1966 13.1966 13.2108 13.2108 13.2164 13.2164 13.4093 13.4093 13.5565 13.5565 13.8138 13.8138 13.8227 13.8227 13.8512 13.8512 14.4680 14.4680 14.4754 14.4754 14.4786 14.4786 14.6643 14.6643 14.8265 14.8265 14.8444 14.8444 14.8464 14.8464 14.9823 14.9823 15.1186 15.1186 15.1432 15.1432 15.3427 15.3427 15.8123 15.8123 15.8192 15.8192 16.1825 16.1825 16.1907 16.1907 16.2406 16.2406 16.4111 16.4111 16.6641 16.6641 16.6893 16.6893 16.6997 16.6997 16.7687 16.7687 16.9248 16.9248 16.9574 16.9574 17.4677 17.4677 18.0691 18.0691 18.0849 18.0849 18.0951 18.0951 18.5172 18.5172 18.8120 18.8120 18.8614 18.8614 18.9271 18.9271 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 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 0.0000 0.0000 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 =-0.5000-0.5000 0.4900 ( 7376 PWs) bands (ev): -38.0372 -38.0372 -38.0371 -38.0371 -38.0105 -38.0105 -38.0105 -38.0105 -37.9797 -37.9797 -37.9778 -37.9778 -37.9572 -37.9572 -37.9559 -37.9559 -15.6633 -15.6633 -15.6589 -15.6589 -15.6182 -15.6182 -15.6161 -15.6161 -15.5692 -15.5692 -15.5588 -15.5588 -15.5117 -15.5117 -15.4967 -15.4967 -13.6951 -13.6951 -13.6862 -13.6862 -13.6821 -13.6821 -13.6417 -13.6417 -13.5853 -13.5853 -13.5768 -13.5768 -13.5132 -13.5132 -13.5131 -13.5131 -13.4300 -13.4300 -13.4130 -13.4130 -13.3710 -13.3710 -13.3624 -13.3624 -13.2333 -13.2333 -13.2281 -13.2281 -13.1945 -13.1945 -13.1682 -13.1682 7.0773 7.0773 7.9503 7.9503 12.0296 12.0296 12.0569 12.0569 12.3306 12.3306 12.7468 12.7468 12.7522 12.7522 12.7705 12.7705 13.7153 13.7153 13.8439 13.8439 14.0124 14.0124 14.0706 14.0706 14.1914 14.1914 14.1989 14.1989 14.2635 14.2635 14.4985 14.4985 14.5189 14.5189 14.5646 14.5646 14.5699 14.5699 14.5889 14.5889 14.9294 14.9294 14.9660 14.9660 14.9673 14.9673 15.0164 15.0164 15.0521 15.0521 15.5706 15.5706 15.5885 15.5885 15.7917 15.7917 15.9919 15.9919 16.0218 16.0218 16.4736 16.4736 16.6994 16.6994 16.7391 16.7391 16.7803 16.7803 16.8129 16.8129 16.8355 16.8355 16.9343 16.9343 16.9533 16.9533 18.0717 18.0717 18.5542 18.5542 18.5712 18.5712 18.6216 18.6216 18.7451 18.7451 18.9362 18.9362 18.9453 18.9453 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 0.7983 0.7983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.4924 ev ! total energy = -1090.00316054 Ry Harris-Foulkes estimate = -1090.00316054 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -148.08660821 Ry hartree contribution = 153.05765998 Ry xc contribution = -222.56529186 Ry ewald contribution = -872.40788074 Ry smearing contrib. (-TS) = -0.00103971 Ry convergence has been achieved in 12 iterations Writing output data file Nb4FeSi.save init_run : 6.28s CPU 6.46s WALL ( 1 calls) electrons : 180.64s CPU 182.18s WALL ( 1 calls) Called by init_run: wfcinit : 5.60s CPU 5.70s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 157.66s CPU 158.99s WALL ( 13 calls) sum_band : 20.56s CPU 20.70s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 2.45s CPU 2.47s WALL ( 13 calls) mix_rho : 0.05s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.32s WALL ( 486 calls) cegterg : 151.47s CPU 152.78s WALL ( 234 calls) Called by sum_band: sum_band:bec : 3.50s CPU 3.50s WALL ( 234 calls) addusdens : 1.35s CPU 1.38s WALL ( 13 calls) Called by *egterg: h_psi : 80.91s CPU 81.74s WALL ( 1097 calls) s_psi : 14.15s CPU 14.15s WALL ( 1097 calls) g_psi : 0.16s CPU 0.15s WALL ( 845 calls) cdiaghg : 44.43s CPU 44.99s WALL ( 1061 calls) cegterg:over : 5.94s CPU 5.99s WALL ( 845 calls) cegterg:upda : 4.94s CPU 4.89s WALL ( 845 calls) cegterg:last : 1.82s CPU 1.85s WALL ( 234 calls) cdiaghg:chol : 2.86s CPU 2.91s WALL ( 1061 calls) cdiaghg:inve : 2.23s CPU 2.25s WALL ( 1061 calls) cdiaghg:para : 3.96s CPU 4.07s WALL ( 2122 calls) Called by h_psi: h_psi:vloc : 60.14s CPU 60.96s WALL ( 1097 calls) h_psi:vnl : 20.58s CPU 20.58s WALL ( 1097 calls) add_vuspsi : 11.44s CPU 11.49s WALL ( 1097 calls) General routines calbec : 12.48s CPU 12.46s WALL ( 1331 calls) fft : 0.21s CPU 0.15s WALL ( 397 calls) ffts : 0.00s CPU 0.03s WALL ( 104 calls) fftw : 67.63s CPU 68.40s WALL ( 457856 calls) interpolate : 0.07s CPU 0.07s WALL ( 104 calls) Parallel routines fft_scatter : 22.16s CPU 22.88s WALL ( 458357 calls) PWSCF : 3m12.66s CPU 3m16.21s WALL This run was terminated on: 18:12:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=