Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 9:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 48 34 10 2272 1377 212 Max 49 35 11 2277 1399 216 Sum 1741 1257 363 81859 49951 7695 bravais-lattice index = 14 lattice parameter (alat) = 6.9485 a.u. unit-cell volume = 1111.6723 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 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)= 6.948522 celldm(2)= 1.694588 celldm(3)= 1.955398 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 1.694588 0.000000 ) a(3) = ( 0.000000 0.000000 1.955398 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.590114 -0.000000 ) b(3) = ( 0.000000 0.000000 0.511405 ) 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) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8472940 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9776992 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8472940 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9776992 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8472940 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9776992 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8472940 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9776992 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1704682), wk = 0.0370370 k( 3) = ( 0.0000000 0.1967046 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1967046 0.1704682), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1704682), wk = 0.0740741 k( 7) = ( 0.1666667 0.1967046 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1967046 0.1704682), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1704682), wk = 0.0740741 k( 11) = ( 0.3333333 0.1967046 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1967046 0.1704682), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1704682), wk = 0.0370370 k( 15) = ( -0.5000000 0.1967046 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1967046 0.1704682), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 81859 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 49951 G-vectors FFT dimensions: ( 32, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 358, 120) NL pseudopotentials 1.11 Mb ( 179, 408) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2274) G-vector shells 0.01 Mb ( 1161) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.62 Mb ( 358, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.49 Mb ( 408, 2, 120) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 99.99035, renormalised to 100.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 50.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 12.5 secs total energy = -758.78577735 Ry Harris-Foulkes estimate = -762.85501398 Ry estimated scf accuracy < 4.76089028 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 3.2 total cpu time spent up to now is 21.2 secs total energy = -758.41969936 Ry Harris-Foulkes estimate = -779.23492944 Ry estimated scf accuracy < 89.00963570 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 3.8 total cpu time spent up to now is 29.5 secs total energy = -762.40508822 Ry Harris-Foulkes estimate = -762.89561988 Ry estimated scf accuracy < 6.31436591 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 1.0 total cpu time spent up to now is 34.3 secs total energy = -762.48223529 Ry Harris-Foulkes estimate = -762.56080840 Ry estimated scf accuracy < 1.01733839 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.9 total cpu time spent up to now is 40.0 secs total energy = -762.51759715 Ry Harris-Foulkes estimate = -762.54152505 Ry estimated scf accuracy < 0.14930818 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 5.8 total cpu time spent up to now is 49.9 secs total energy = -762.55423741 Ry Harris-Foulkes estimate = -762.57240362 Ry estimated scf accuracy < 0.11322051 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 1.3 total cpu time spent up to now is 54.8 secs total energy = -762.56497124 Ry Harris-Foulkes estimate = -762.56508403 Ry estimated scf accuracy < 0.00725151 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-06, avg # of iterations = 5.4 total cpu time spent up to now is 62.7 secs total energy = -762.56348514 Ry Harris-Foulkes estimate = -762.56611422 Ry estimated scf accuracy < 0.01511043 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-06, avg # of iterations = 2.4 total cpu time spent up to now is 68.3 secs total energy = -762.56508633 Ry Harris-Foulkes estimate = -762.56535494 Ry estimated scf accuracy < 0.00360743 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-06, avg # of iterations = 1.0 total cpu time spent up to now is 73.1 secs total energy = -762.56511043 Ry Harris-Foulkes estimate = -762.56519905 Ry estimated scf accuracy < 0.00076742 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-07, avg # of iterations = 2.3 total cpu time spent up to now is 78.4 secs total energy = -762.56516598 Ry Harris-Foulkes estimate = -762.56516660 Ry estimated scf accuracy < 0.00000236 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-09, avg # of iterations = 5.5 total cpu time spent up to now is 90.2 secs total energy = -762.56517794 Ry Harris-Foulkes estimate = -762.56517844 Ry estimated scf accuracy < 0.00000348 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 95.4 secs total energy = -762.56517800 Ry Harris-Foulkes estimate = -762.56517809 Ry estimated scf accuracy < 0.00000094 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-10, avg # of iterations = 1.2 total cpu time spent up to now is 100.3 secs total energy = -762.56517805 Ry Harris-Foulkes estimate = -762.56517805 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-11, avg # of iterations = 4.0 total cpu time spent up to now is 108.8 secs total energy = -762.56517807 Ry Harris-Foulkes estimate = -762.56517807 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 2.0 total cpu time spent up to now is 114.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6215 PWs) bands (ev): -39.2170 -39.2170 -39.2132 -39.2132 -39.0602 -39.0602 -39.0599 -39.0599 -16.9962 -16.9962 -16.9904 -16.9904 -16.7463 -16.7463 -16.7176 -16.7176 -15.0508 -15.0508 -15.0383 -15.0383 -14.8490 -14.8490 -14.8292 -14.8292 -14.7889 -14.7889 -14.7472 -14.7472 -14.4637 -14.4637 -14.4531 -14.4531 4.6290 4.6290 6.6730 6.6730 6.8215 6.8215 6.9956 6.9956 9.6853 9.6853 9.8878 9.8878 10.2078 10.2078 10.5797 10.5797 11.3501 11.3501 11.4049 11.4049 11.4612 11.4612 11.6918 11.6918 11.8728 11.8728 12.2260 12.2260 12.4747 12.4747 12.6395 12.6395 12.8982 12.8982 13.1162 13.1162 13.4103 13.4103 13.4712 13.4712 13.6379 13.6379 13.8255 13.8255 13.9590 13.9590 14.0667 14.0667 14.0735 14.0735 14.1389 14.1389 14.2177 14.2177 14.2226 14.2226 14.4781 14.4781 14.6768 14.6768 14.7664 14.7664 14.8743 14.8743 14.9022 14.9022 14.9705 14.9705 15.1455 15.1455 15.3235 15.3235 15.4233 15.4233 15.6220 15.6220 15.8174 15.8174 16.0895 16.0895 16.2334 16.2334 16.5812 16.5812 16.7333 16.7333 16.9053 16.9053 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 0.9678 0.9678 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 k = 0.0000 0.0000 0.1705 ( 6240 PWs) bands (ev): -39.2160 -39.2160 -39.2144 -39.2144 -39.0602 -39.0602 -39.0602 -39.0602 -16.9948 -16.9948 -16.9919 -16.9919 -16.7391 -16.7391 -16.7247 -16.7247 -15.0478 -15.0478 -15.0416 -15.0416 -14.8444 -14.8444 -14.8345 -14.8345 -14.7779 -14.7779 -14.7571 -14.7571 -14.4613 -14.4613 -14.4560 -14.4560 4.9826 4.9826 5.9080 5.9080 6.8578 6.8578 7.1634 7.1634 9.7269 9.7269 9.9701 9.9701 10.3444 10.3444 10.7206 10.7206 11.0070 11.0070 11.2165 11.2165 11.5507 11.5507 11.9283 11.9283 12.0598 12.0598 12.1967 12.1967 12.6396 12.6396 12.7835 12.7835 12.9305 12.9305 13.0171 13.0171 13.2134 13.2134 13.4548 13.4548 13.5444 13.5444 13.6523 13.6523 13.8508 13.8508 13.9525 13.9525 14.0021 14.0021 14.0504 14.0504 14.1311 14.1311 14.2790 14.2790 14.3706 14.3706 14.5660 14.5660 14.7407 14.7407 14.8191 14.8191 14.9962 14.9962 15.0394 15.0394 15.2759 15.2759 15.4631 15.4631 15.8814 15.8814 15.9643 15.9643 16.0721 16.0721 16.0901 16.0901 16.2372 16.2372 16.3602 16.3602 16.7715 16.7715 17.1188 17.1188 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1967-0.0000 ( 6250 PWs) bands (ev): -39.2160 -39.2160 -39.2144 -39.2144 -39.0604 -39.0604 -39.0601 -39.0601 -16.9944 -16.9944 -16.9916 -16.9916 -16.7395 -16.7395 -16.7251 -16.7251 -15.0473 -15.0473 -15.0411 -15.0411 -14.8449 -14.8449 -14.8357 -14.8357 -14.7759 -14.7759 -14.7558 -14.7558 -14.4628 -14.4628 -14.4576 -14.4576 5.0538 5.0538 6.0591 6.0591 6.9602 6.9602 7.0837 7.0837 9.4595 9.4595 9.7236 9.7236 10.1089 10.1089 10.7342 10.7342 10.9168 10.9168 11.2632 11.2632 11.4605 11.4605 11.5431 11.5431 11.8403 11.8403 12.2299 12.2299 12.6792 12.6792 12.9045 12.9045 13.0862 13.0862 13.2045 13.2045 13.4389 13.4389 13.6301 13.6301 13.6621 13.6621 13.7354 13.7354 13.9013 13.9013 13.9178 13.9178 14.0333 14.0333 14.0989 14.0989 14.3513 14.3513 14.4082 14.4082 14.4687 14.4687 14.5858 14.5858 14.7269 14.7269 14.7808 14.7808 15.2001 15.2001 15.3558 15.3558 15.4188 15.4188 15.4593 15.4593 15.4968 15.4968 15.6723 15.6723 15.9090 15.9090 16.1091 16.1091 16.3280 16.3280 16.3583 16.3583 16.6759 16.6759 16.8319 16.8319 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 0.3504 0.3504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1967 0.1705 ( 6258 PWs) bands (ev): -39.2156 -39.2156 -39.2148 -39.2148 -39.0604 -39.0604 -39.0603 -39.0603 -16.9935 -16.9935 -16.9921 -16.9921 -16.7361 -16.7361 -16.7289 -16.7289 -15.0454 -15.0454 -15.0423 -15.0423 -14.8414 -14.8414 -14.8365 -14.8365 -14.7733 -14.7733 -14.7628 -14.7628 -14.4612 -14.4612 -14.4586 -14.4586 5.3815 5.3815 6.1741 6.1741 6.3793 6.3793 6.8975 6.8975 9.5726 9.5726 9.8576 9.8576 10.1536 10.1536 10.5050 10.5050 10.9746 10.9746 11.1416 11.1416 11.5812 11.5812 11.7043 11.7043 12.2676 12.2676 12.3765 12.3765 12.6232 12.6232 12.6680 12.6680 13.1602 13.1602 13.2861 13.2861 13.3883 13.3883 13.5327 13.5327 13.6098 13.6098 13.6941 13.6941 13.7678 13.7678 13.9475 13.9475 14.0287 14.0287 14.1931 14.1931 14.3065 14.3065 14.3607 14.3607 14.4969 14.4969 14.6042 14.6042 14.7126 14.7126 14.7592 14.7592 14.9222 14.9222 15.1826 15.1826 15.2082 15.2082 15.5226 15.5226 15.7803 15.7803 16.0068 16.0068 16.0216 16.0216 16.1360 16.1360 16.1798 16.1798 16.4673 16.4673 16.6631 16.6631 16.9576 16.9576 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 0.6621 0.6621 0.2297 0.2297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 6229 PWs) bands (ev): -39.2051 -39.2051 -39.2018 -39.2018 -39.0695 -39.0695 -39.0688 -39.0688 -16.9900 -16.9900 -16.9852 -16.9852 -16.7735 -16.7735 -16.7481 -16.7481 -15.0681 -15.0681 -15.0528 -15.0528 -14.8758 -14.8758 -14.8625 -14.8625 -14.7445 -14.7445 -14.7155 -14.7155 -14.4758 -14.4758 -14.4678 -14.4678 4.9498 4.9498 6.8172 6.8172 6.9182 6.9182 7.1001 7.1001 9.9039 9.9039 10.1886 10.1886 10.4061 10.4061 10.7620 10.7620 10.9337 10.9337 11.4080 11.4080 11.7563 11.7563 11.7794 11.7794 11.8925 11.8925 12.0568 12.0568 12.2521 12.2521 12.5233 12.5233 12.8142 12.8142 12.8677 12.8677 13.1459 13.1459 13.2939 13.2939 13.3679 13.3679 13.8335 13.8335 13.9109 13.9109 13.9897 13.9897 14.0469 14.0469 14.1300 14.1300 14.2860 14.2860 14.3631 14.3631 14.5029 14.5029 14.5483 14.5483 14.7123 14.7123 14.9997 14.9997 15.0106 15.0106 15.1028 15.1028 15.1797 15.1797 15.2721 15.2721 15.6057 15.6057 15.6594 15.6594 15.7341 15.7341 15.9487 15.9487 16.3702 16.3702 16.3854 16.3854 16.8318 16.8318 16.8453 16.8453 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 0.9986 0.9986 0.7076 0.7076 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1705 ( 6253 PWs) bands (ev): -39.2043 -39.2043 -39.2027 -39.2027 -39.0695 -39.0695 -39.0692 -39.0692 -16.9890 -16.9890 -16.9864 -16.9864 -16.7671 -16.7671 -16.7544 -16.7544 -15.0649 -15.0649 -15.0561 -15.0561 -14.8740 -14.8740 -14.8646 -14.8646 -14.7377 -14.7377 -14.7219 -14.7219 -14.4749 -14.4749 -14.4690 -14.4690 5.2791 5.2791 6.1262 6.1262 6.9835 6.9835 7.2420 7.2420 9.9577 9.9577 10.2088 10.2088 10.3562 10.3562 10.7671 10.7671 11.0086 11.0086 11.2748 11.2748 11.8040 11.8040 11.8579 11.8579 11.8824 11.8824 12.1254 12.1254 12.4195 12.4195 12.5898 12.5898 12.8272 12.8272 12.9874 12.9874 13.0945 13.0945 13.1736 13.1736 13.4532 13.4532 13.6464 13.6464 13.6667 13.6667 13.7834 13.7834 14.0222 14.0222 14.0427 14.0427 14.2930 14.2930 14.4137 14.4137 14.4517 14.4517 14.6010 14.6010 14.7721 14.7721 14.8252 14.8252 15.0897 15.0897 15.1749 15.1749 15.3426 15.3426 15.4224 15.4224 15.6274 15.6274 15.7721 15.7721 15.9169 15.9169 16.1202 16.1202 16.2374 16.2374 16.6531 16.6531 16.8662 16.8662 17.0076 17.0076 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 0.9994 0.9994 0.7747 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1967-0.0000 ( 6233 PWs) bands (ev): -39.2042 -39.2042 -39.2026 -39.2026 -39.0692 -39.0692 -39.0691 -39.0691 -16.9893 -16.9893 -16.9854 -16.9854 -16.7677 -16.7677 -16.7547 -16.7547 -15.0703 -15.0703 -15.0503 -15.0503 -14.8724 -14.8724 -14.8659 -14.8659 -14.7392 -14.7392 -14.7192 -14.7192 -14.4753 -14.4753 -14.4706 -14.4706 5.3503 5.3503 6.2805 6.2805 7.0449 7.0449 7.1711 7.1711 9.6055 9.6055 9.9766 9.9766 10.3538 10.3538 10.7050 10.7050 11.1871 11.1871 11.3827 11.3827 11.4748 11.4748 11.5143 11.5143 11.8403 11.8403 11.8530 11.8530 12.4019 12.4019 12.8490 12.8490 12.9667 12.9667 12.9893 12.9893 13.2724 13.2724 13.3768 13.3768 13.6270 13.6270 13.6944 13.6944 13.7565 13.7565 13.8612 13.8612 13.9117 13.9117 14.0851 14.0851 14.2301 14.2301 14.2586 14.2586 14.6550 14.6550 14.7030 14.7030 14.8726 14.8726 14.9748 14.9748 15.0443 15.0443 15.1834 15.1834 15.3685 15.3685 15.4616 15.4616 15.5793 15.5793 15.6734 15.6734 15.7533 15.7533 16.2288 16.2288 16.4796 16.4796 16.5392 16.5392 16.7396 16.7396 16.7617 16.7617 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 0.6494 0.6494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1967 0.1705 ( 6255 PWs) bands (ev): -39.2039 -39.2039 -39.2031 -39.2031 -39.0694 -39.0694 -39.0693 -39.0693 -16.9882 -16.9882 -16.9862 -16.9862 -16.7646 -16.7646 -16.7581 -16.7581 -15.0653 -15.0653 -15.0550 -15.0550 -14.8714 -14.8714 -14.8667 -14.8667 -14.7351 -14.7351 -14.7246 -14.7246 -14.4743 -14.4743 -14.4711 -14.4711 5.6542 5.6542 6.3850 6.3850 6.5545 6.5545 7.0168 7.0168 9.7113 9.7113 10.0309 10.0309 10.2468 10.2468 10.5670 10.5670 11.1973 11.1973 11.2561 11.2561 11.5814 11.5814 11.6748 11.6748 11.9965 11.9965 12.2072 12.2072 12.4618 12.4618 12.5615 12.5615 12.9837 12.9837 13.1342 13.1342 13.3286 13.3286 13.3957 13.3957 13.5024 13.5024 13.6032 13.6032 13.6644 13.6644 13.8518 13.8518 14.0067 14.0067 14.0520 14.0520 14.2503 14.2503 14.4103 14.4103 14.5647 14.5647 14.6588 14.6588 14.8012 14.8012 14.8482 14.8482 15.0422 15.0422 15.1766 15.1766 15.2474 15.2474 15.3523 15.3523 15.6974 15.6974 15.8508 15.8508 15.9393 15.9393 16.2116 16.2116 16.2910 16.2910 16.6277 16.6277 16.8472 16.8472 16.9387 16.9387 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 0.7527 0.7527 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 6237 PWs) bands (ev): -39.1735 -39.1735 -39.1713 -39.1713 -39.0950 -39.0950 -39.0947 -39.0947 -16.9659 -16.9659 -16.9619 -16.9619 -16.8413 -16.8413 -16.8238 -16.8238 -15.0733 -15.0733 -15.0554 -15.0554 -14.9438 -14.9438 -14.9402 -14.9402 -14.6602 -14.6602 -14.6481 -14.6481 -14.5136 -14.5136 -14.5086 -14.5086 5.7992 5.7992 7.0538 7.0538 7.1196 7.1196 7.2595 7.2595 10.1047 10.1047 10.2734 10.2734 10.3777 10.3777 10.6261 10.6261 11.2220 11.2220 11.4316 11.4316 11.5301 11.5301 11.9950 11.9950 12.1348 12.1348 12.3776 12.3776 12.4334 12.4334 12.4688 12.4688 12.6442 12.6442 12.9256 12.9256 13.1717 13.1717 13.2151 13.2151 13.3517 13.3517 13.5676 13.5676 13.7219 13.7219 13.7820 13.7820 14.0180 14.0180 14.0980 14.0980 14.1245 14.1245 14.2536 14.2536 14.5005 14.5005 14.5344 14.5344 14.7823 14.7823 14.9682 14.9682 15.0417 15.0417 15.0844 15.0844 15.2337 15.2337 15.5258 15.5258 15.5684 15.5684 15.6323 15.6323 15.6714 15.6714 15.7218 15.7218 15.8396 15.8396 16.4434 16.4434 16.8065 16.8065 16.9010 16.9010 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 0.9996 0.9996 0.0436 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1705 ( 6244 PWs) bands (ev): -39.1731 -39.1731 -39.1719 -39.1719 -39.0949 -39.0949 -39.0949 -39.0949 -16.9655 -16.9655 -16.9625 -16.9625 -16.8371 -16.8371 -16.8281 -16.8281 -15.0705 -15.0705 -15.0579 -15.0579 -14.9475 -14.9475 -14.9366 -14.9366 -14.6595 -14.6595 -14.6491 -14.6491 -14.5147 -14.5147 -14.5072 -14.5072 6.0403 6.0403 6.6161 6.6161 7.2142 7.2142 7.3454 7.3454 10.0214 10.0214 10.0442 10.0442 10.5059 10.5059 10.7899 10.7899 11.0552 11.0552 11.2992 11.2992 11.7219 11.7219 11.8539 11.8539 12.1004 12.1004 12.3154 12.3154 12.4558 12.4558 12.6328 12.6328 12.9255 12.9255 12.9382 12.9382 13.1610 13.1610 13.2837 13.2837 13.3771 13.3771 13.4768 13.4768 13.5613 13.5613 13.6652 13.6652 13.9797 13.9797 14.0549 14.0549 14.2220 14.2220 14.4325 14.4325 14.4841 14.4841 14.5896 14.5896 14.7951 14.7951 14.9083 14.9083 14.9350 14.9350 14.9949 14.9949 15.1653 15.1653 15.4228 15.4228 15.5428 15.5428 15.6662 15.6662 15.8657 15.8657 16.0002 16.0002 16.2454 16.2454 16.5699 16.5699 16.6563 16.6563 16.7549 16.7549 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 0.8751 0.8751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1967-0.0000 ( 6243 PWs) bands (ev): -39.1730 -39.1730 -39.1719 -39.1719 -39.0949 -39.0949 -39.0949 -39.0949 -16.9665 -16.9665 -16.9612 -16.9612 -16.8379 -16.8379 -16.8280 -16.8280 -15.0752 -15.0752 -15.0542 -15.0542 -14.9456 -14.9456 -14.9388 -14.9388 -14.6610 -14.6610 -14.6455 -14.6455 -14.5123 -14.5123 -14.5098 -14.5098 6.1251 6.1251 6.8048 6.8048 7.1802 7.1802 7.3050 7.3050 9.7238 9.7238 9.8175 9.8175 10.5575 10.5575 10.6711 10.6711 11.2536 11.2536 11.4645 11.4645 11.6958 11.6958 11.7266 11.7266 11.8898 11.8898 12.1883 12.1883 12.4001 12.4001 12.4955 12.4955 12.9834 12.9834 13.0130 13.0130 13.2692 13.2692 13.3740 13.3740 13.4335 13.4335 13.5458 13.5458 13.6151 13.6151 13.6706 13.6706 13.8440 13.8440 13.9557 13.9557 14.0748 14.0748 14.1071 14.1071 14.7329 14.7329 14.7818 14.7818 14.8171 14.8171 14.8604 14.8604 15.0325 15.0325 15.1474 15.1474 15.2324 15.2324 15.4031 15.4031 15.5103 15.5103 15.5461 15.5461 15.8973 15.8973 15.9494 15.9494 16.2551 16.2551 16.3536 16.3536 16.9053 16.9053 16.9916 16.9916 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 0.9630 0.9630 0.0481 0.0481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1967 0.1705 ( 6233 PWs) bands (ev): -39.1727 -39.1727 -39.1721 -39.1721 -39.0949 -39.0949 -39.0949 -39.0949 -16.9653 -16.9653 -16.9624 -16.9624 -16.8356 -16.8356 -16.8305 -16.8305 -15.0703 -15.0703 -15.0589 -15.0589 -14.9456 -14.9456 -14.9393 -14.9393 -14.6577 -14.6577 -14.6489 -14.6489 -14.5128 -14.5128 -14.5090 -14.5090 6.3397 6.3397 6.8330 6.8330 6.9572 6.9572 7.2315 7.2315 9.8069 9.8069 9.9900 9.9900 10.1477 10.1477 10.5744 10.5744 11.2233 11.2233 11.4188 11.4188 11.6927 11.6927 11.8112 11.8112 12.1745 12.1745 12.2233 12.2233 12.3882 12.3882 12.5469 12.5469 12.9043 12.9043 13.1071 13.1071 13.1656 13.1656 13.3505 13.3505 13.4076 13.4076 13.5043 13.5043 13.6614 13.6614 13.7011 13.7011 13.9066 13.9066 13.9291 13.9291 14.0563 14.0563 14.1482 14.1482 14.6322 14.6322 14.7684 14.7684 14.8180 14.8180 14.8853 14.8853 14.9733 14.9733 15.0773 15.0773 15.3135 15.3135 15.3739 15.3739 15.4614 15.4614 15.6455 15.6455 15.9259 15.9259 16.0696 16.0696 16.1658 16.1658 16.3983 16.3983 16.8731 16.8731 17.0667 17.0667 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 0.9998 0.9998 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 k =-0.5000 0.0000 0.0000 ( 6204 PWs) bands (ev): -39.1328 -39.1328 -39.1328 -39.1328 -39.1315 -39.1315 -39.1315 -39.1315 -16.9159 -16.9159 -16.9159 -16.9159 -16.9054 -16.9054 -16.9054 -16.9054 -15.0282 -15.0282 -15.0282 -15.0282 -15.0120 -15.0120 -15.0120 -15.0120 -14.5783 -14.5783 -14.5783 -14.5783 -14.5719 -14.5719 -14.5719 -14.5719 6.7508 6.7508 6.7508 6.7508 7.2836 7.2836 7.2836 7.2836 9.7191 9.7191 9.7191 9.7191 10.5888 10.5888 10.5888 10.5888 11.6376 11.6376 11.6376 11.6376 11.7136 11.7136 11.7136 11.7136 12.5937 12.5937 12.5937 12.5937 12.6581 12.6581 12.6581 12.6581 12.8996 12.8996 12.8996 12.8996 13.2636 13.2636 13.2636 13.2636 13.4973 13.4973 13.4973 13.4973 13.5158 13.5158 13.5158 13.5158 13.8728 13.8728 13.8728 13.8728 14.3048 14.3048 14.3048 14.3048 14.7157 14.7157 14.7157 14.7157 14.7686 14.7686 14.7686 14.7686 14.8064 14.8064 14.8064 14.8064 15.4257 15.4257 15.4257 15.4257 15.6035 15.6035 15.6035 15.6035 15.8910 15.8910 15.8910 15.8910 16.1486 16.1486 16.1486 16.1486 16.3627 16.3627 16.3627 16.3627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1705 ( 6238 PWs) bands (ev): -39.1326 -39.1326 -39.1326 -39.1326 -39.1320 -39.1320 -39.1320 -39.1320 -16.9149 -16.9149 -16.9145 -16.9145 -16.9068 -16.9068 -16.9065 -16.9065 -15.0304 -15.0304 -15.0255 -15.0255 -15.0146 -15.0146 -15.0098 -15.0098 -14.5847 -14.5847 -14.5834 -14.5834 -14.5667 -14.5667 -14.5655 -14.5655 6.7572 6.7572 6.7578 6.7578 7.3279 7.3279 7.3291 7.3291 9.5858 9.5858 9.5867 9.5867 10.7740 10.7740 10.7860 10.7860 11.3231 11.3231 11.3245 11.3245 11.8302 11.8302 11.8405 11.8405 12.3328 12.3328 12.3336 12.3336 12.4363 12.4363 12.4436 12.4436 13.1991 13.1991 13.2316 13.2316 13.4324 13.4324 13.4406 13.4406 13.4555 13.4555 13.4683 13.4683 13.6405 13.6405 13.6504 13.6504 14.0688 14.0688 14.0757 14.0757 14.2443 14.2443 14.2999 14.2999 14.4360 14.4360 14.4909 14.4909 14.7453 14.7453 14.7486 14.7486 14.8164 14.8164 14.8209 14.8209 15.1880 15.1880 15.1995 15.1995 15.6121 15.6121 15.6276 15.6276 16.1431 16.1431 16.1482 16.1482 16.3109 16.3109 16.3133 16.3133 16.5233 16.5233 16.5403 16.5403 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 0.5683 0.5683 0.3608 0.3608 0.0000 0.0000 0.0000 0.0000 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 0.1967 0.0000 ( 6254 PWs) bands (ev): -39.1327 -39.1327 -39.1327 -39.1327 -39.1321 -39.1321 -39.1321 -39.1321 -16.9146 -16.9146 -16.9146 -16.9146 -16.9071 -16.9071 -16.9071 -16.9071 -15.0284 -15.0284 -15.0284 -15.0284 -15.0130 -15.0130 -15.0130 -15.0130 -14.5778 -14.5778 -14.5778 -14.5778 -14.5707 -14.5707 -14.5707 -14.5707 6.9495 6.9495 6.9495 6.9495 7.2370 7.2370 7.2370 7.2370 9.7162 9.7162 9.7162 9.7162 10.0055 10.0055 10.0055 10.0055 11.7546 11.7546 11.7546 11.7546 11.8815 11.8815 11.8815 11.8815 12.4332 12.4332 12.4332 12.4332 12.5412 12.5412 12.5412 12.5412 13.1726 13.1726 13.1726 13.1726 13.2781 13.2781 13.2781 13.2781 13.4749 13.4749 13.4749 13.4749 13.5992 13.5992 13.5992 13.5992 13.8557 13.8557 13.8557 13.8557 14.0110 14.0110 14.0110 14.0110 14.7396 14.7396 14.7396 14.7396 14.7710 14.7710 14.7710 14.7710 14.9784 14.9784 14.9784 14.9784 15.3695 15.3695 15.3695 15.3695 15.5506 15.5506 15.5506 15.5506 15.6656 15.6656 15.6656 15.6656 16.4192 16.4192 16.4192 16.4192 16.6013 16.6013 16.6013 16.6013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1967 0.1705 ( 6246 PWs) bands (ev): -39.1326 -39.1326 -39.1326 -39.1326 -39.1321 -39.1321 -39.1321 -39.1321 -16.9134 -16.9134 -16.9133 -16.9133 -16.9085 -16.9085 -16.9084 -16.9084 -15.0266 -15.0266 -15.0261 -15.0261 -15.0155 -15.0155 -15.0147 -15.0147 -14.5805 -14.5805 -14.5784 -14.5784 -14.5698 -14.5698 -14.5679 -14.5679 6.9490 6.9490 6.9493 6.9493 7.2558 7.2558 7.2561 7.2561 9.6678 9.6678 9.6690 9.6690 10.2071 10.2071 10.2103 10.2103 11.4151 11.4151 11.4176 11.4176 11.7907 11.7907 11.8023 11.8023 12.3834 12.3834 12.3962 12.3962 12.4471 12.4471 12.4623 12.4623 13.2629 13.2629 13.2670 13.2670 13.3555 13.3555 13.3580 13.3580 13.5005 13.5005 13.5119 13.5119 13.6335 13.6335 13.6464 13.6464 13.9190 13.9190 13.9209 13.9209 14.0145 14.0145 14.0179 14.0179 14.7054 14.7054 14.7188 14.7188 14.7711 14.7711 14.7736 14.7736 14.9396 14.9396 14.9463 14.9463 15.2846 15.2846 15.2922 15.2922 15.6131 15.6131 15.6201 15.6201 15.7707 15.7707 15.7770 15.7770 16.4062 16.4062 16.4069 16.4069 16.5648 16.5648 16.5717 16.5717 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 0.0011 0.0011 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 the Fermi energy is 15.1917 ev ! total energy = -762.56517807 Ry Harris-Foulkes estimate = -762.56517807 Ry estimated scf accuracy < 3.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -74.45549496 Ry hartree contribution = 117.42759032 Ry xc contribution = -223.33240783 Ry ewald contribution = -582.20399969 Ry smearing contrib. (-TS) = -0.00086590 Ry convergence has been achieved in 16 iterations Writing output data file NbFeSi.save init_run : 3.30s CPU 3.47s WALL ( 1 calls) electrons : 107.23s CPU 108.33s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 2.97s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 90.25s CPU 91.22s WALL ( 16 calls) sum_band : 13.96s CPU 14.04s WALL ( 16 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.06s CPU 0.06s WALL ( 17 calls) newd : 3.02s CPU 3.05s WALL ( 17 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.30s WALL ( 528 calls) cegterg : 84.73s CPU 85.60s WALL ( 256 calls) Called by sum_band: sum_band:bec : 3.65s CPU 3.68s WALL ( 256 calls) addusdens : 1.50s CPU 1.52s WALL ( 16 calls) Called by *egterg: h_psi : 44.73s CPU 45.29s WALL ( 1006 calls) s_psi : 9.82s CPU 9.89s WALL ( 1006 calls) g_psi : 0.08s CPU 0.10s WALL ( 734 calls) cdiaghg : 22.69s CPU 22.94s WALL ( 990 calls) cegterg:over : 3.52s CPU 3.55s WALL ( 734 calls) cegterg:upda : 2.72s CPU 2.76s WALL ( 734 calls) cegterg:last : 1.13s CPU 1.13s WALL ( 257 calls) cdiaghg:chol : 1.44s CPU 1.43s WALL ( 990 calls) cdiaghg:inve : 1.06s CPU 1.05s WALL ( 990 calls) cdiaghg:para : 1.84s CPU 1.91s WALL ( 1980 calls) Called by h_psi: h_psi:vloc : 28.77s CPU 29.26s WALL ( 1006 calls) h_psi:vnl : 15.74s CPU 15.84s WALL ( 1006 calls) add_vuspsi : 8.79s CPU 8.77s WALL ( 1006 calls) General routines calbec : 9.60s CPU 9.74s WALL ( 1262 calls) fft : 0.16s CPU 0.13s WALL ( 511 calls) ffts : 0.03s CPU 0.02s WALL ( 132 calls) fftw : 32.03s CPU 32.58s WALL ( 384288 calls) interpolate : 0.08s CPU 0.06s WALL ( 132 calls) Parallel routines fft_scatter : 13.32s CPU 13.48s WALL ( 384931 calls) PWSCF : 1m55.20s CPU 1m58.52s WALL This run was terminated on: 18:11:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=