Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:31 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 Ni.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 57 16 2670 1618 246 Max 81 58 17 2673 1636 249 Sum 2893 2085 593 96149 58647 8887 bravais-lattice index = 14 lattice parameter (alat) = 11.6936 a.u. unit-cell volume = 1305.4507 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 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)= 11.693624 celldm(2)= 1.000000 celldm(3)= 0.816419 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 0.816419 ) 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 1.224861 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 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 ) ( 0.4082094 ) 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 ) ( 0.4082094 ) 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 ) ( 0.4082094 ) 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 ) ( 0.4082094 ) 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 ) ( 0.4082094 ) 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 ) ( 0.4082094 ) 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 ) ( 0.4082094 ) 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 ) ( 0.4082094 ) 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 0.2449723), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4899446), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2449723), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4899446), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2449723), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4899446), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2449723), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4899446), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2449723), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4899446), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2449723), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4899446), 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: 96149 G-vectors FFT dimensions: ( 64, 64, 50) Smooth grid: 58647 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 426, 158) NL pseudopotentials 1.33 Mb ( 213, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2673) G-vector shells 0.01 Mb ( 1291) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.11 Mb ( 426, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 1.97 Mb ( 408, 2, 158) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 131.98779, renormalised to 132.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 68.5 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 total cpu time spent up to now is 22.2 secs total energy = -1167.63483491 Ry Harris-Foulkes estimate = -1168.93719913 Ry estimated scf accuracy < 1.54911135 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 8.6 total cpu time spent up to now is 52.4 secs total energy = -1163.18268419 Ry Harris-Foulkes estimate = -1179.46912149 Ry estimated scf accuracy < 138.31915909 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 5.1 total cpu time spent up to now is 74.7 secs total energy = -1168.66541560 Ry Harris-Foulkes estimate = -1168.79601904 Ry estimated scf accuracy < 0.63001461 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 2.4 total cpu time spent up to now is 86.4 secs total energy = -1168.71519472 Ry Harris-Foulkes estimate = -1168.74800322 Ry estimated scf accuracy < 0.13688343 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 2.1 total cpu time spent up to now is 97.5 secs total energy = -1168.72882171 Ry Harris-Foulkes estimate = -1168.73192928 Ry estimated scf accuracy < 0.00848288 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-06, avg # of iterations = 3.7 total cpu time spent up to now is 111.6 secs total energy = -1168.73031147 Ry Harris-Foulkes estimate = -1168.73061704 Ry estimated scf accuracy < 0.00122763 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-07, avg # of iterations = 5.1 total cpu time spent up to now is 126.9 secs total energy = -1168.73049130 Ry Harris-Foulkes estimate = -1168.73054115 Ry estimated scf accuracy < 0.00013638 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 3.4 total cpu time spent up to now is 140.5 secs total energy = -1168.73051275 Ry Harris-Foulkes estimate = -1168.73051609 Ry estimated scf accuracy < 0.00000866 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-09, avg # of iterations = 4.8 total cpu time spent up to now is 156.1 secs total energy = -1168.73051489 Ry Harris-Foulkes estimate = -1168.73051497 Ry estimated scf accuracy < 0.00000042 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 4.1 total cpu time spent up to now is 170.1 secs total energy = -1168.73051496 Ry Harris-Foulkes estimate = -1168.73051498 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 3.7 total cpu time spent up to now is 184.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7305 PWs) bands (ev): -38.0763 -38.0763 -37.9834 -37.9834 -37.9729 -37.9729 -37.9729 -37.9729 -37.9638 -37.9638 -37.9543 -37.9543 -37.9021 -37.9021 -37.9020 -37.9020 -15.6739 -15.6739 -15.6713 -15.6713 -15.6053 -15.6053 -15.5534 -15.5534 -15.5458 -15.5458 -15.5445 -15.5445 -15.5355 -15.5355 -15.2841 -15.2841 -13.7068 -13.7068 -13.6775 -13.6775 -13.6604 -13.6604 -13.5785 -13.5785 -13.5664 -13.5664 -13.5264 -13.5264 -13.5076 -13.5076 -13.4857 -13.4857 -13.4521 -13.4521 -13.4491 -13.4491 -13.4049 -13.4049 -13.2330 -13.2330 -13.2208 -13.2208 -13.1975 -13.1975 -13.0806 -13.0806 -13.0228 -13.0228 6.1924 6.1924 10.2340 10.2340 10.8851 10.8851 10.9952 10.9952 11.8825 11.8825 11.9143 11.9143 12.7457 12.7457 13.2771 13.2771 13.2869 13.2869 13.2921 13.2921 13.5354 13.5354 13.7152 13.7152 13.7200 13.7200 13.7760 13.7760 13.8988 13.8988 14.0061 14.0061 14.2270 14.2270 14.4666 14.4666 14.4769 14.4769 14.5921 14.5921 14.7628 14.7628 14.8851 14.8851 14.9381 14.9381 15.0458 15.0458 15.1153 15.1153 15.3048 15.3048 15.4516 15.4516 15.5909 15.5909 15.8088 15.8088 15.8192 15.8192 16.0630 16.0630 16.2500 16.2500 16.3370 16.3370 16.3959 16.3959 16.4019 16.4019 17.1004 17.1004 17.1326 17.1326 17.2651 17.2651 17.5209 17.5209 17.6119 17.6119 17.8238 17.8238 17.8282 17.8282 17.9016 17.9016 18.2403 18.2403 18.3022 18.3022 19.2139 19.2139 19.2969 19.2969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7333 PWs) bands (ev): -38.0647 -38.0647 -37.9821 -37.9821 -37.9664 -37.9664 -37.9664 -37.9664 -37.9662 -37.9662 -37.9657 -37.9657 -37.9089 -37.9089 -37.9089 -37.9089 -15.6648 -15.6648 -15.6584 -15.6584 -15.5727 -15.5727 -15.5688 -15.5688 -15.5563 -15.5563 -15.5526 -15.5526 -15.5413 -15.5413 -15.3101 -15.3101 -13.6976 -13.6976 -13.6743 -13.6743 -13.6455 -13.6455 -13.6136 -13.6136 -13.5846 -13.5846 -13.5565 -13.5565 -13.4889 -13.4889 -13.4544 -13.4544 -13.4336 -13.4336 -13.4222 -13.4222 -13.3790 -13.3790 -13.2481 -13.2481 -13.2149 -13.2149 -13.1789 -13.1789 -13.0880 -13.0880 -13.0783 -13.0783 6.4101 6.4101 9.1856 9.1856 11.2190 11.2190 11.8139 11.8139 11.9636 11.9636 11.9889 11.9889 12.9741 12.9741 13.1773 13.1773 13.1863 13.1863 13.2643 13.2643 13.4871 13.4871 13.6520 13.6520 13.6597 13.6597 13.7043 13.7043 13.7851 13.7851 13.8658 13.8658 14.3074 14.3074 14.3409 14.3409 14.3826 14.3826 14.5839 14.5839 14.7274 14.7274 14.9536 14.9536 14.9814 14.9814 15.1938 15.1938 15.2097 15.2097 15.2347 15.2347 15.2380 15.2380 15.8032 15.8032 15.8343 15.8343 15.8517 15.8517 15.8745 15.8745 15.9003 15.9003 16.6410 16.6410 16.6509 16.6509 16.6974 16.6974 16.9607 16.9607 17.2273 17.2273 17.4333 17.4333 17.5164 17.5164 17.7012 17.7012 17.7831 17.7831 17.8221 17.8221 18.2013 18.2013 18.2703 18.2703 18.3304 18.3304 18.6882 18.6882 19.0736 19.0736 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 0.0553 0.0553 0.0276 0.0276 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 7305 PWs) bands (ev): -38.0342 -38.0342 -37.9965 -37.9965 -37.9771 -37.9771 -37.9709 -37.9709 -37.9487 -37.9487 -37.9487 -37.9487 -37.9263 -37.9263 -37.9263 -37.9263 -15.6385 -15.6385 -15.6250 -15.6250 -15.6027 -15.6027 -15.5861 -15.5861 -15.5666 -15.5666 -15.5598 -15.5598 -15.4812 -15.4812 -15.3826 -15.3826 -13.6854 -13.6854 -13.6699 -13.6699 -13.6622 -13.6622 -13.6359 -13.6359 -13.5815 -13.5815 -13.5713 -13.5713 -13.4520 -13.4520 -13.4329 -13.4329 -13.4026 -13.4026 -13.3700 -13.3700 -13.3260 -13.3260 -13.2963 -13.2963 -13.2118 -13.2118 -13.1893 -13.1893 -13.1434 -13.1434 -13.1095 -13.1095 7.0342 7.0342 7.9928 7.9928 11.7938 11.7938 12.2442 12.2442 12.2577 12.2577 12.2730 12.2730 12.7286 12.7286 12.7340 12.7340 13.1277 13.1277 13.1436 13.1436 13.5477 13.5477 13.6790 13.6790 13.7308 13.7308 13.7490 13.7490 13.7932 13.7932 14.0060 14.0060 14.0602 14.0602 14.0975 14.0975 14.4901 14.4901 14.5524 14.5524 14.6659 14.6659 14.7484 14.7484 14.8488 14.8488 15.2617 15.2617 15.2884 15.2884 15.5440 15.5440 15.5617 15.5617 15.6787 15.6787 15.8989 15.8989 15.9320 15.9320 15.9940 15.9940 16.1038 16.1038 16.3786 16.3786 16.3953 16.3953 16.6063 16.6063 17.0928 17.0928 17.1431 17.1431 17.6590 17.6590 17.7133 17.7133 17.7197 17.7197 17.7303 17.7303 17.8191 17.8191 18.1503 18.1503 18.2910 18.2910 18.3153 18.3153 18.3716 18.3716 19.0335 19.0335 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 0.4278 0.4278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -38.0666 -38.0666 -38.0050 -38.0050 -37.9843 -37.9843 -37.9788 -37.9788 -37.9428 -37.9428 -37.9378 -37.9378 -37.9084 -37.9084 -37.9058 -37.9058 -15.6668 -15.6668 -15.6617 -15.6617 -15.6140 -15.6140 -15.6073 -15.6073 -15.5479 -15.5479 -15.5431 -15.5431 -15.4613 -15.4613 -15.3085 -15.3085 -13.6927 -13.6927 -13.6719 -13.6719 -13.6666 -13.6666 -13.6111 -13.6111 -13.5818 -13.5818 -13.5535 -13.5535 -13.4820 -13.4820 -13.4769 -13.4769 -13.4534 -13.4534 -13.3982 -13.3982 -13.3781 -13.3781 -13.2725 -13.2725 -13.2162 -13.2162 -13.1653 -13.1653 -13.1123 -13.1123 -13.0445 -13.0445 6.2707 6.2707 10.2905 10.2905 10.6376 10.6376 10.9714 10.9714 12.0485 12.0485 12.1477 12.1477 12.7166 12.7166 13.0024 13.0024 13.1864 13.1864 13.2429 13.2429 13.3903 13.3903 13.6620 13.6620 13.7671 13.7671 13.8673 13.8673 13.9003 13.9003 14.0368 14.0368 14.1908 14.1908 14.3299 14.3299 14.4163 14.4163 14.5918 14.5918 14.7014 14.7014 14.9520 14.9520 15.0377 15.0377 15.0663 15.0663 15.0837 15.0837 15.2649 15.2649 15.4571 15.4571 15.5515 15.5515 15.7032 15.7032 15.9164 15.9164 15.9544 15.9544 16.1001 16.1001 16.2469 16.2469 16.3595 16.3595 16.9436 16.9436 17.0803 17.0803 17.2411 17.2411 17.4275 17.4275 17.5228 17.5228 17.5554 17.5554 17.6642 17.6642 17.6960 17.6960 18.0399 18.0399 18.6291 18.6291 18.8637 18.8637 18.9136 18.9136 19.2128 19.2128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7332 PWs) bands (ev): -38.0558 -38.0558 -37.9987 -37.9987 -37.9824 -37.9824 -37.9772 -37.9772 -37.9492 -37.9492 -37.9391 -37.9391 -37.9148 -37.9148 -37.9118 -37.9118 -15.6583 -15.6583 -15.6492 -15.6492 -15.6129 -15.6129 -15.5877 -15.5877 -15.5540 -15.5540 -15.5487 -15.5487 -15.4778 -15.4778 -15.3334 -15.3334 -13.6915 -13.6915 -13.6690 -13.6690 -13.6470 -13.6470 -13.6239 -13.6239 -13.5983 -13.5983 -13.5678 -13.5678 -13.4766 -13.4766 -13.4432 -13.4432 -13.4183 -13.4183 -13.4023 -13.4023 -13.3648 -13.3648 -13.2733 -13.2733 -13.2120 -13.2120 -13.1639 -13.1639 -13.1345 -13.1345 -13.0786 -13.0786 6.4766 6.4766 9.2009 9.2009 10.8676 10.8676 11.9786 11.9786 12.0549 12.0549 12.2901 12.2901 12.8575 12.8575 13.1128 13.1128 13.1219 13.1219 13.3120 13.3120 13.3423 13.3423 13.5709 13.5709 13.6116 13.6116 13.8207 13.8207 13.8404 13.8404 13.9432 13.9432 14.2457 14.2457 14.2517 14.2517 14.4720 14.4720 14.5968 14.5968 14.7013 14.7013 14.7531 14.7531 14.8678 14.8678 15.0184 15.0184 15.1402 15.1402 15.4520 15.4520 15.5365 15.5365 15.5761 15.5761 15.6778 15.6778 15.7158 15.7158 15.8992 15.8992 15.9195 15.9195 16.5035 16.5035 16.6671 16.6671 16.7051 16.7051 16.8907 16.8907 17.1020 17.1020 17.3466 17.3466 17.5375 17.5375 17.5891 17.5891 18.0805 18.0805 18.2393 18.2393 18.3376 18.3376 18.4961 18.4961 18.7506 18.7506 18.8886 18.8886 18.9055 18.9055 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 0.9993 0.9993 0.0085 0.0085 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 7299 PWs) bands (ev): -38.0272 -38.0272 -37.9934 -37.9934 -37.9856 -37.9856 -37.9800 -37.9800 -37.9454 -37.9454 -37.9398 -37.9398 -37.9298 -37.9298 -37.9275 -37.9275 -15.6351 -15.6351 -15.6246 -15.6246 -15.6203 -15.6203 -15.5949 -15.5949 -15.5529 -15.5529 -15.5182 -15.5182 -15.4923 -15.4923 -15.4019 -15.4019 -13.6930 -13.6930 -13.6771 -13.6771 -13.6565 -13.6565 -13.6314 -13.6314 -13.5730 -13.5730 -13.5531 -13.5531 -13.4448 -13.4448 -13.4335 -13.4335 -13.3925 -13.3925 -13.3736 -13.3736 -13.3314 -13.3314 -13.3067 -13.3067 -13.2040 -13.2040 -13.1952 -13.1952 -13.1566 -13.1566 -13.1227 -13.1227 7.0729 7.0729 8.0066 8.0066 11.4901 11.4901 12.0628 12.0628 12.4046 12.4046 12.4587 12.4587 12.8181 12.8181 12.9637 12.9637 13.2239 13.2239 13.2446 13.2446 13.5553 13.5553 13.6126 13.6126 13.6776 13.6776 13.7887 13.7887 13.9151 13.9151 13.9601 13.9601 14.0697 14.0697 14.1585 14.1585 14.4998 14.4998 14.5297 14.5297 14.6116 14.6116 14.7575 14.7575 14.8555 14.8555 15.0148 15.0148 15.1697 15.1697 15.2425 15.2425 15.3521 15.3521 15.4972 15.4972 15.6157 15.6157 15.9160 15.9160 16.0053 16.0053 16.2043 16.2043 16.2258 16.2258 16.4390 16.4390 16.7613 16.7613 16.8638 16.8638 17.2719 17.2719 17.2830 17.2830 17.5477 17.5477 17.6156 17.6156 17.7671 17.7671 18.3345 18.3345 18.6160 18.6160 18.7644 18.7644 18.8342 18.8342 18.8990 18.8990 19.1741 19.1741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7350 PWs) bands (ev): -38.0406 -38.0406 -38.0402 -38.0402 -37.9838 -37.9838 -37.9830 -37.9830 -37.9237 -37.9237 -37.9236 -37.9236 -37.9174 -37.9174 -37.9172 -37.9172 -15.6482 -15.6482 -15.6472 -15.6472 -15.6358 -15.6358 -15.6349 -15.6349 -15.5466 -15.5466 -15.5454 -15.5454 -15.3752 -15.3752 -15.3736 -15.3736 -13.6719 -13.6719 -13.6637 -13.6637 -13.6593 -13.6593 -13.6541 -13.6541 -13.5858 -13.5858 -13.5839 -13.5839 -13.4849 -13.4849 -13.4816 -13.4816 -13.3868 -13.3868 -13.3814 -13.3814 -13.3310 -13.3310 -13.3271 -13.3271 -13.1917 -13.1917 -13.1857 -13.1857 -13.0998 -13.0998 -13.0954 -13.0954 6.3537 6.3537 10.3516 10.3516 10.3768 10.3768 11.0599 11.0599 12.2133 12.2133 12.3030 12.3030 12.6987 12.6987 12.7437 12.7437 13.0855 13.0855 13.3281 13.3281 13.3567 13.3567 13.4736 13.4736 13.8008 13.8008 13.9231 13.9231 13.9328 13.9328 13.9726 13.9726 14.0043 14.0043 14.1121 14.1121 14.4471 14.4471 14.5972 14.5972 14.6827 14.6827 14.8284 14.8284 14.9841 14.9841 15.0798 15.0798 15.1467 15.1467 15.2344 15.2344 15.5889 15.5889 15.6367 15.6367 15.9254 15.9254 15.9346 15.9346 16.0354 16.0354 16.1152 16.1152 16.2103 16.2103 16.3770 16.3770 16.8542 16.8542 17.0277 17.0277 17.2013 17.2013 17.3513 17.3513 17.4160 17.4160 17.5240 17.5240 17.7212 17.7212 18.0664 18.0664 18.1203 18.1203 18.3793 18.3793 19.1553 19.1553 19.4470 19.4470 19.4638 19.4638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7342 PWs) bands (ev): -38.0317 -38.0317 -38.0312 -38.0312 -37.9821 -37.9821 -37.9815 -37.9815 -37.9301 -37.9301 -37.9301 -37.9301 -37.9214 -37.9214 -37.9213 -37.9213 -15.6447 -15.6447 -15.6438 -15.6438 -15.6211 -15.6211 -15.6174 -15.6174 -15.5509 -15.5509 -15.5486 -15.5486 -15.3980 -15.3980 -15.3942 -15.3942 -13.6831 -13.6831 -13.6674 -13.6674 -13.6365 -13.6365 -13.6334 -13.6334 -13.6050 -13.6050 -13.5989 -13.5989 -13.4561 -13.4561 -13.4423 -13.4423 -13.3958 -13.3958 -13.3851 -13.3851 -13.3199 -13.3199 -13.3142 -13.3142 -13.2074 -13.2074 -13.1982 -13.1982 -13.1214 -13.1214 -13.1063 -13.1063 6.5462 6.5462 9.2153 9.2153 10.6347 10.6347 12.1116 12.1116 12.2633 12.2633 12.3498 12.3498 12.8865 12.8865 13.0063 13.0063 13.0908 13.0908 13.2615 13.2615 13.2999 13.2999 13.4587 13.4587 13.8021 13.8021 13.8325 13.8325 13.8522 13.8522 13.9818 13.9818 14.0510 14.0510 14.0964 14.0964 14.3202 14.3202 14.5512 14.5512 14.5703 14.5703 14.7187 14.7187 14.9874 14.9874 15.0571 15.0571 15.1294 15.1294 15.4195 15.4195 15.4201 15.4201 15.5272 15.5272 15.8317 15.8317 15.8904 15.8904 16.0385 16.0385 16.0813 16.0813 16.1071 16.1071 16.4674 16.4674 16.6619 16.6619 17.0074 17.0074 17.0477 17.0477 17.1698 17.1698 17.3678 17.3678 17.9885 17.9885 18.0438 18.0438 18.2595 18.2595 18.3461 18.3461 18.5468 18.5468 19.2355 19.2355 19.2602 19.2602 19.4526 19.4526 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 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 7314 PWs) bands (ev): -38.0089 -38.0089 -38.0086 -38.0086 -37.9868 -37.9868 -37.9868 -37.9868 -37.9378 -37.9378 -37.9376 -37.9376 -37.9314 -37.9314 -37.9312 -37.9312 -15.6331 -15.6331 -15.6302 -15.6302 -15.6144 -15.6144 -15.6103 -15.6103 -15.5241 -15.5241 -15.5190 -15.5190 -15.4563 -15.4563 -15.4506 -15.4506 -13.6887 -13.6887 -13.6776 -13.6776 -13.6601 -13.6601 -13.6518 -13.6518 -13.5407 -13.5407 -13.5261 -13.5261 -13.4558 -13.4558 -13.4339 -13.4339 -13.3890 -13.3890 -13.3715 -13.3715 -13.3310 -13.3310 -13.3190 -13.3190 -13.2064 -13.2064 -13.1924 -13.1924 -13.1616 -13.1616 -13.1445 -13.1445 7.1121 7.1121 8.0197 8.0197 11.3429 11.3429 11.9649 11.9649 12.3482 12.3482 12.5955 12.5955 13.1477 13.1477 13.1596 13.1596 13.2335 13.2335 13.2493 13.2493 13.6734 13.6734 13.7050 13.7050 13.7254 13.7254 13.8179 13.8179 13.9019 13.9019 13.9084 13.9084 14.1132 14.1132 14.1360 14.1360 14.2236 14.2236 14.3093 14.3093 14.3487 14.3487 14.3775 14.3775 14.8059 14.8059 15.1420 15.1420 15.2323 15.2323 15.2715 15.2715 15.4327 15.4327 15.5516 15.5516 15.6249 15.6249 15.8741 15.8741 15.9769 15.9769 16.2066 16.2066 16.3052 16.3052 16.3919 16.3919 16.6048 16.6048 16.6197 16.6197 16.7249 16.7249 16.9317 16.9317 17.7078 17.7078 17.9673 17.9673 18.3567 18.3567 18.3782 18.3782 18.8235 18.8235 18.8795 18.8795 19.1818 19.1818 19.3032 19.3032 19.3770 19.3771 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 0.4564 0.4564 0.2192 0.2192 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 = 0.2500 0.2500-0.0000 ( 7326 PWs) bands (ev): -38.0586 -38.0586 -38.0170 -38.0170 -37.9834 -37.9834 -37.9736 -37.9736 -37.9536 -37.9536 -37.9203 -37.9203 -37.9202 -37.9202 -37.9019 -37.9019 -15.6729 -15.6729 -15.6426 -15.6426 -15.6405 -15.6405 -15.5982 -15.5982 -15.5453 -15.5453 -15.5337 -15.5337 -15.4434 -15.4434 -15.3301 -15.3301 -13.6868 -13.6868 -13.6720 -13.6720 -13.6618 -13.6618 -13.6403 -13.6403 -13.5666 -13.5666 -13.5553 -13.5553 -13.4902 -13.4902 -13.4723 -13.4723 -13.4262 -13.4262 -13.3864 -13.3864 -13.3763 -13.3763 -13.2885 -13.2885 -13.2222 -13.2222 -13.1515 -13.1515 -13.1369 -13.1369 -13.0509 -13.0509 6.3344 6.3344 10.3305 10.3305 10.6742 10.6742 11.0386 11.0386 11.6634 11.6634 12.1842 12.1842 12.9420 12.9420 12.9587 12.9587 13.0738 13.0738 13.2186 13.2186 13.4865 13.4865 13.7025 13.7025 13.7191 13.7191 13.7924 13.7924 13.9622 13.9622 14.0056 14.0056 14.0817 14.0817 14.2831 14.2831 14.3824 14.3824 14.4051 14.4051 14.6836 14.6836 14.7073 14.7073 14.8743 14.8743 15.0900 15.0900 15.2109 15.2109 15.3097 15.3097 15.4430 15.4430 15.5726 15.5726 15.8651 15.8651 15.9820 15.9820 16.0313 16.0313 16.0944 16.0944 16.2719 16.2719 16.4420 16.4420 17.0163 17.0163 17.0780 17.0780 17.1706 17.1706 17.1986 17.1986 17.5121 17.5121 17.7666 17.7666 17.8072 17.8072 17.9063 17.9063 17.9210 17.9210 18.4031 18.4031 19.1035 19.1035 19.1377 19.1377 19.4080 19.4080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7338 PWs) bands (ev): -38.0486 -38.0486 -38.0104 -38.0104 -37.9818 -37.9818 -37.9666 -37.9666 -37.9628 -37.9628 -37.9257 -37.9257 -37.9247 -37.9247 -37.9088 -37.9088 -15.6614 -15.6614 -15.6371 -15.6371 -15.6303 -15.6303 -15.5774 -15.5774 -15.5516 -15.5516 -15.5457 -15.5457 -15.4611 -15.4611 -15.3540 -15.3540 -13.6823 -13.6823 -13.6692 -13.6692 -13.6565 -13.6565 -13.6288 -13.6288 -13.5825 -13.5825 -13.5684 -13.5684 -13.4746 -13.4746 -13.4475 -13.4475 -13.4122 -13.4122 -13.3930 -13.3930 -13.3577 -13.3577 -13.2932 -13.2932 -13.2111 -13.2111 -13.1707 -13.1707 -13.1459 -13.1459 -13.0776 -13.0776 6.5298 6.5298 9.2099 9.2099 10.8977 10.8977 11.7691 11.7691 12.1466 12.1466 12.2988 12.2988 12.8840 12.8840 12.9641 12.9641 13.2977 13.2977 13.3284 13.3284 13.3511 13.3511 13.4632 13.4632 13.6807 13.6807 13.7871 13.7871 13.9025 13.9025 14.0294 14.0294 14.1321 14.1321 14.2903 14.2903 14.4615 14.4615 14.5197 14.5197 14.5998 14.5998 14.6349 14.6349 14.7429 14.7429 15.0775 15.0775 15.2125 15.2125 15.3824 15.3824 15.4364 15.4364 15.4508 15.4508 15.5502 15.5502 15.7523 15.7523 16.0318 16.0318 16.2048 16.2048 16.2699 16.2699 16.7117 16.7117 16.7305 16.7305 16.8861 16.8861 16.9538 16.9538 17.3553 17.3553 17.4657 17.4657 17.8249 17.8249 18.0157 18.0157 18.2233 18.2233 18.3003 18.3003 18.6970 18.6970 18.9385 18.9385 18.9852 18.9852 19.2011 19.2011 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 0.0003 0.0003 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4899 ( 7328 PWs) bands (ev): -38.0218 -38.0218 -37.9966 -37.9966 -37.9858 -37.9858 -37.9813 -37.9813 -37.9489 -37.9489 -37.9350 -37.9350 -37.9335 -37.9335 -37.9268 -37.9268 -15.6314 -15.6314 -15.6284 -15.6284 -15.6183 -15.6183 -15.5859 -15.5859 -15.5466 -15.5466 -15.5108 -15.5108 -15.4976 -15.4976 -15.4190 -15.4190 -13.6902 -13.6902 -13.6758 -13.6758 -13.6467 -13.6467 -13.6159 -13.6159 -13.5745 -13.5745 -13.5583 -13.5583 -13.4541 -13.4541 -13.4200 -13.4200 -13.3956 -13.3956 -13.3861 -13.3861 -13.3353 -13.3353 -13.3145 -13.3145 -13.2025 -13.2025 -13.1914 -13.1914 -13.1618 -13.1618 -13.1275 -13.1275 7.1019 7.1019 8.0144 8.0144 11.5043 11.5043 12.0182 12.0182 12.3982 12.3982 12.4151 12.4151 12.7999 12.7999 12.8915 12.8915 13.4121 13.4121 13.5105 13.5105 13.5620 13.5620 13.6344 13.6344 13.6574 13.6574 13.8380 13.8380 13.9561 13.9561 14.0022 14.0022 14.0913 14.0913 14.1308 14.1308 14.3649 14.3649 14.4162 14.4162 14.5088 14.5088 14.6878 14.6878 14.7613 14.7613 15.0335 15.0335 15.1019 15.1019 15.1973 15.1973 15.3390 15.3390 15.4707 15.4707 15.5090 15.5090 15.7832 15.7832 15.8679 15.8679 16.1550 16.1550 16.4274 16.4274 16.4683 16.4683 16.6160 16.6160 16.8031 16.8031 17.1623 17.1623 17.1804 17.1804 17.4772 17.4772 17.9566 17.9566 18.0109 18.0109 18.5785 18.5785 18.6143 18.6143 18.6915 18.6915 18.9089 18.9089 19.1560 19.1560 19.2251 19.2251 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 0.9999 0.9999 0.2688 0.2688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7342 PWs) bands (ev): -38.0393 -38.0393 -38.0390 -38.0390 -37.9804 -37.9804 -37.9791 -37.9791 -37.9393 -37.9393 -37.9390 -37.9390 -37.9068 -37.9068 -37.9064 -37.9064 -15.6666 -15.6666 -15.6643 -15.6643 -15.6141 -15.6141 -15.6103 -15.6103 -15.5386 -15.5386 -15.5373 -15.5373 -15.3908 -15.3908 -15.3809 -15.3809 -13.6821 -13.6821 -13.6782 -13.6782 -13.6571 -13.6571 -13.6431 -13.6431 -13.5673 -13.5673 -13.5629 -13.5629 -13.4910 -13.4910 -13.4790 -13.4790 -13.3916 -13.3916 -13.3886 -13.3886 -13.3305 -13.3305 -13.3214 -13.3214 -13.2158 -13.2158 -13.2121 -13.2121 -13.0921 -13.0921 -13.0781 -13.0781 6.4012 6.4012 10.3723 10.3723 10.6323 10.6323 11.1176 11.1176 11.7189 11.7189 11.9940 11.9940 12.8848 12.8848 12.9039 12.9039 13.0050 13.0050 13.1986 13.1986 13.3283 13.3283 13.5362 13.5362 13.8012 13.8012 13.9415 13.9415 14.0081 14.0081 14.0819 14.0819 14.2099 14.2099 14.2853 14.2853 14.2912 14.2912 14.3139 14.3139 14.5108 14.5108 14.6333 14.6333 14.8140 14.8140 15.0775 15.0775 15.1395 15.1395 15.2235 15.2235 15.5669 15.5669 15.6822 15.6822 15.8462 15.8462 15.9389 15.9389 16.1752 16.1752 16.3305 16.3305 16.3648 16.3648 16.4949 16.4949 16.9125 16.9125 16.9381 16.9381 16.9865 16.9865 17.1203 17.1203 17.6641 17.6641 17.7156 17.7156 17.7809 17.7809 17.8458 17.8458 18.3305 18.3305 18.5015 18.5015 19.1096 19.1096 19.1484 19.1484 19.5172 19.5172 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7334 PWs) bands (ev): -38.0306 -38.0306 -38.0304 -38.0304 -37.9777 -37.9777 -37.9768 -37.9768 -37.9444 -37.9444 -37.9439 -37.9439 -37.9131 -37.9131 -37.9126 -37.9126 -15.6569 -15.6569 -15.6544 -15.6544 -15.6006 -15.6006 -15.5962 -15.5962 -15.5477 -15.5477 -15.5454 -15.5454 -15.4119 -15.4119 -15.4023 -15.4023 -13.6788 -13.6788 -13.6747 -13.6747 -13.6462 -13.6462 -13.6240 -13.6240 -13.5843 -13.5843 -13.5791 -13.5791 -13.4624 -13.4624 -13.4542 -13.4542 -13.3994 -13.3994 -13.3839 -13.3839 -13.3333 -13.3333 -13.3238 -13.3238 -13.2166 -13.2166 -13.2112 -13.2112 -13.1111 -13.1111 -13.0943 -13.0943 6.5851 6.5851 9.2188 9.2188 10.8713 10.8713 11.8102 11.8102 12.1090 12.1090 12.3666 12.3666 12.7669 12.7669 13.0516 13.0516 13.0981 13.0981 13.2372 13.2372 13.3067 13.3067 13.5403 13.5403 13.7748 13.7748 13.8748 13.8748 13.8846 13.8846 14.0298 14.0298 14.1568 14.1568 14.2416 14.2416 14.3897 14.3897 14.4233 14.4233 14.5465 14.5465 14.6527 14.6527 14.7632 14.7632 15.0599 15.0599 15.1015 15.1015 15.2822 15.2822 15.3219 15.3219 15.5067 15.5067 15.6351 15.6351 15.9416 15.9416 16.0270 16.0270 16.2652 16.2652 16.3381 16.3381 16.5701 16.5701 16.6486 16.6486 16.9286 16.9286 17.0219 17.0219 17.0338 17.0338 17.4182 17.4182 17.9546 17.9546 18.1871 18.1871 18.2074 18.2074 18.3315 18.3315 18.5028 18.5028 19.0830 19.0830 19.2492 19.2492 19.5125 19.5125 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 0.9146 0.9146 0.0324 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 7326 PWs) bands (ev): -38.0084 -38.0084 -38.0083 -38.0083 -37.9843 -37.9843 -37.9842 -37.9842 -37.9445 -37.9445 -37.9435 -37.9435 -37.9287 -37.9287 -37.9279 -37.9279 -15.6319 -15.6319 -15.6293 -15.6293 -15.6000 -15.6000 -15.5968 -15.5968 -15.5300 -15.5300 -15.5231 -15.5231 -15.4665 -15.4665 -15.4578 -15.4578 -13.6818 -13.6818 -13.6653 -13.6653 -13.6463 -13.6463 -13.6311 -13.6311 -13.5553 -13.5553 -13.5420 -13.5420 -13.4614 -13.4614 -13.4442 -13.4442 -13.3960 -13.3960 -13.3830 -13.3830 -13.3354 -13.3354 -13.3255 -13.3255 -13.2007 -13.2007 -13.1925 -13.1925 -13.1554 -13.1554 -13.1394 -13.1394 7.1311 7.1311 8.0218 8.0218 11.5145 11.5145 11.9925 11.9925 12.3094 12.3094 12.5996 12.5996 12.7719 12.7719 12.8612 12.8612 13.4111 13.4111 13.5142 13.5142 13.6364 13.6364 13.7098 13.7098 13.7521 13.7521 13.8234 13.8234 13.8565 13.8565 14.0250 14.0250 14.1379 14.1379 14.2411 14.2411 14.2666 14.2666 14.3127 14.3127 14.3467 14.3467 14.5291 14.5291 14.7301 14.7301 14.9615 14.9615 15.1004 15.1004 15.1530 15.1530 15.3375 15.3375 15.4773 15.4773 15.5857 15.5857 15.8496 15.8496 16.1091 16.1091 16.2658 16.2658 16.2937 16.2937 16.4811 16.4811 16.5062 16.5062 16.6065 16.6065 16.7372 16.7372 16.7941 16.7941 17.7570 17.7570 18.2470 18.2470 18.4725 18.4725 18.5265 18.5265 18.7256 18.7256 18.7638 18.7638 18.9851 18.9851 19.0228 19.0228 19.3365 19.3365 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 0.9999 0.9999 0.9992 0.9992 0.4254 0.4254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7364 PWs) bands (ev): -38.0377 -38.0377 -38.0377 -38.0377 -37.9754 -37.9754 -37.9733 -37.9733 -37.9507 -37.9507 -37.9507 -37.9507 -37.9027 -37.9027 -37.9020 -37.9020 -15.6746 -15.6746 -15.6718 -15.6718 -15.6028 -15.6028 -15.5981 -15.5981 -15.5274 -15.5274 -15.5251 -15.5251 -15.4076 -15.4076 -15.3917 -15.3917 -13.6917 -13.6917 -13.6887 -13.6887 -13.6495 -13.6495 -13.6337 -13.6337 -13.5542 -13.5542 -13.5482 -13.5482 -13.4911 -13.4911 -13.4670 -13.4670 -13.4159 -13.4159 -13.3970 -13.3970 -13.3163 -13.3163 -13.3103 -13.3103 -13.2464 -13.2464 -13.2362 -13.2362 -13.0843 -13.0843 -13.0673 -13.0673 6.4506 6.4506 10.3931 10.3931 11.1811 11.1811 11.2200 11.2200 11.3757 11.3757 11.4157 11.4157 12.9339 12.9339 12.9657 12.9657 13.0267 13.0267 13.1543 13.1543 13.1582 13.1582 13.4531 13.4531 13.7853 13.7853 13.7917 13.7917 13.9994 13.9994 14.0993 14.0993 14.1391 14.1391 14.3060 14.3060 14.3172 14.3172 14.4661 14.4661 14.6615 14.6615 14.6688 14.6688 15.0760 15.0760 15.1004 15.1004 15.1177 15.1177 15.1313 15.1313 15.3538 15.3538 15.4497 15.4497 15.6741 15.6741 16.2304 16.2304 16.2451 16.2451 16.4134 16.4134 16.4442 16.4442 16.5516 16.5516 16.6763 16.6763 16.8223 16.8223 16.9715 16.9715 17.0401 17.0401 17.6816 17.6816 17.8756 17.8756 17.9385 17.9385 17.9953 17.9953 18.4945 18.4945 18.6085 18.6085 18.7109 18.7109 18.8189 18.8189 19.7060 19.7072 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 0.9766 0.9766 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -38.0295 -38.0295 -38.0294 -38.0294 -37.9681 -37.9681 -37.9662 -37.9662 -37.9592 -37.9592 -37.9592 -37.9592 -37.9093 -37.9093 -37.9085 -37.9085 -15.6629 -15.6629 -15.6596 -15.6596 -15.5875 -15.5875 -15.5818 -15.5818 -15.5409 -15.5409 -15.5386 -15.5386 -15.4276 -15.4276 -15.4129 -15.4129 -13.6792 -13.6792 -13.6774 -13.6774 -13.6460 -13.6460 -13.6161 -13.6161 -13.5654 -13.5654 -13.5640 -13.5640 -13.4650 -13.4650 -13.4545 -13.4545 -13.4194 -13.4194 -13.3899 -13.3899 -13.3435 -13.3435 -13.3305 -13.3305 -13.2235 -13.2235 -13.2210 -13.2210 -13.1029 -13.1029 -13.0849 -13.0849 6.6253 6.6253 9.2232 9.2232 11.3902 11.3902 11.5547 11.5547 11.5900 11.5900 12.5059 12.5059 12.8601 12.8601 12.9879 12.9879 13.0128 13.0128 13.1733 13.1733 13.2579 13.2579 13.4941 13.4941 13.7131 13.7131 13.7255 13.7255 13.9780 13.9780 14.1050 14.1050 14.3089 14.3089 14.3594 14.3594 14.3777 14.3777 14.5192 14.5192 14.6329 14.6329 14.6365 14.6365 14.8369 14.8369 14.8766 14.8766 14.9530 14.9530 15.2638 15.2638 15.2836 15.2836 15.4079 15.4079 15.7189 15.7189 15.8935 15.8935 15.8954 15.8954 16.5198 16.5198 16.5546 16.5546 16.5785 16.5785 16.6922 16.6922 16.8866 16.8866 16.9226 16.9226 16.9832 16.9832 17.0162 17.0162 18.0083 18.0083 18.0725 18.0725 18.1191 18.1191 18.5625 18.5625 18.6410 18.6410 18.8566 18.8566 19.1688 19.1688 19.6553 19.6553 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 0.9977 0.9977 0.9711 0.9711 0.8526 0.8526 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 7348 PWs) bands (ev): -38.0079 -38.0079 -38.0079 -38.0079 -37.9812 -37.9812 -37.9812 -37.9812 -37.9500 -37.9500 -37.9484 -37.9484 -37.9275 -37.9275 -37.9264 -37.9264 -15.6295 -15.6295 -15.6259 -15.6259 -15.5855 -15.5855 -15.5830 -15.5830 -15.5360 -15.5360 -15.5279 -15.5279 -15.4784 -15.4784 -15.4665 -15.4665 -13.6608 -13.6608 -13.6484 -13.6484 -13.6474 -13.6474 -13.6158 -13.6158 -13.5539 -13.5539 -13.5496 -13.5496 -13.4802 -13.4802 -13.4799 -13.4799 -13.3955 -13.3955 -13.3830 -13.3830 -13.3395 -13.3395 -13.3334 -13.3334 -13.1958 -13.1958 -13.1923 -13.1923 -13.1502 -13.1502 -13.1347 -13.1347 7.1504 7.1504 8.0241 8.0241 11.8345 11.8345 12.0764 12.0764 12.1031 12.1031 12.3708 12.3708 12.7518 12.7518 12.7757 12.7757 13.4693 13.4693 13.5014 13.5014 13.5209 13.5209 13.7283 13.7283 13.7541 13.7541 13.8265 13.8265 13.8988 13.8988 13.9701 13.9701 14.1155 14.1155 14.1434 14.1434 14.2790 14.2790 14.5319 14.5319 14.5513 14.5513 14.7441 14.7441 14.7757 14.7757 14.8300 14.8300 14.9621 14.9621 15.0899 15.0899 15.3227 15.3227 15.3543 15.3543 15.7202 15.7202 15.7466 15.7466 15.9364 15.9364 16.2840 16.2840 16.3143 16.3143 16.3656 16.3656 16.5823 16.5823 16.6085 16.6085 16.7340 16.7340 16.7458 16.7458 17.7382 17.7382 18.2882 18.2882 18.5678 18.5678 18.5794 18.5794 18.6466 18.6466 18.7287 18.7287 18.7611 18.7611 18.8613 18.8613 19.3537 19.3545 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 0.8142 0.8142 0.3893 0.3893 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 the Fermi energy is 16.6024 ev ! total energy = -1168.73051497 Ry Harris-Foulkes estimate = -1168.73051497 Ry estimated scf accuracy < 9.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -197.06568016 Ry hartree contribution = 186.63223855 Ry xc contribution = -244.44606851 Ry ewald contribution = -913.85038049 Ry smearing contrib. (-TS) = -0.00062435 Ry convergence has been achieved in 11 iterations Writing output data file Nb4SiNi.save init_run : 6.22s CPU 8.03s WALL ( 1 calls) electrons : 171.55s CPU 173.12s WALL ( 1 calls) Called by init_run: wfcinit : 5.68s CPU 5.75s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 150.87s CPU 152.22s WALL ( 11 calls) sum_band : 18.32s CPU 18.50s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 2.37s CPU 2.41s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.31s WALL ( 414 calls) cegterg : 145.58s CPU 146.84s WALL ( 198 calls) Called by sum_band: sum_band:bec : 3.07s CPU 3.08s WALL ( 198 calls) addusdens : 1.24s CPU 1.25s WALL ( 11 calls) Called by *egterg: h_psi : 73.66s CPU 74.38s WALL ( 1028 calls) s_psi : 12.47s CPU 12.44s WALL ( 1028 calls) g_psi : 0.12s CPU 0.14s WALL ( 812 calls) cdiaghg : 48.13s CPU 48.71s WALL ( 1010 calls) cegterg:over : 5.78s CPU 5.81s WALL ( 812 calls) cegterg:upda : 5.04s CPU 5.04s WALL ( 812 calls) cegterg:last : 1.75s CPU 1.71s WALL ( 198 calls) cdiaghg:chol : 3.24s CPU 3.19s WALL ( 1010 calls) cdiaghg:inve : 2.32s CPU 2.45s WALL ( 1010 calls) cdiaghg:para : 4.41s CPU 4.46s WALL ( 2020 calls) Called by h_psi: h_psi:vloc : 54.71s CPU 55.40s WALL ( 1028 calls) h_psi:vnl : 18.78s CPU 18.80s WALL ( 1028 calls) add_vuspsi : 10.48s CPU 10.44s WALL ( 1028 calls) General routines calbec : 11.28s CPU 11.38s WALL ( 1226 calls) fft : 0.13s CPU 0.14s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 61.07s CPU 61.99s WALL ( 410648 calls) interpolate : 0.06s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 20.59s CPU 20.73s WALL ( 411096 calls) PWSCF : 3m 3.59s CPU 3m 8.80s WALL This run was terminated on: 20:57:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=