Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:16: 0 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 79 40 11 4663 1668 255 Max 80 41 12 4670 1711 262 Sum 2861 1453 413 167965 60843 9285 bravais-lattice index = 14 lattice parameter (alat) = 7.2679 a.u. unit-cell volume = 1234.7830 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 7.267886 celldm(2)= 1.695008 celldm(3)= 1.897556 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 1.695008 0.000000 ) a(3) = ( 0.000000 0.000000 1.897556 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.589968 -0.000000 ) b(3) = ( 0.000000 0.000000 0.526994 ) PseudoPot. # 1 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. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Fe 8.00 55.84500 Fe( 1.00) Sc 11.00 44.95590 Sc( 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 ) ( -0.8475039 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9487780 ) 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 ) ( -0.8475039 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9487780 ) 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 ) ( -0.8475039 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9487780 ) 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 ) ( -0.8475039 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9487780 ) 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 0.1756646), wk = 0.0370370 k( 3) = ( 0.0000000 0.1966559 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1966559 0.1756646), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1756646), wk = 0.0740741 k( 7) = ( 0.1666667 0.1966559 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1966559 0.1756646), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1756646), wk = 0.0740741 k( 11) = ( 0.3333333 0.1966559 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1966559 0.1756646), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1756646), wk = 0.0370370 k( 15) = ( -0.5000000 0.1966559 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1966559 0.1756646), 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: 167965 G-vectors FFT dimensions: ( 48, 80, 90) Smooth grid: 60843 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 434, 110) NL pseudopotentials 1.35 Mb ( 217, 408) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.04 Mb ( 4665) G-vector shells 0.02 Mb ( 2295) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.91 Mb ( 434, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 1.37 Mb ( 408, 2, 110) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 91.98540, renormalised to 92.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 48.0 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.97E-04, avg # of iterations = 3.4 total cpu time spent up to now is 21.4 secs total energy = -682.53530985 Ry Harris-Foulkes estimate = -682.89375856 Ry estimated scf accuracy < 0.51093124 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 5.0 total cpu time spent up to now is 33.1 secs total energy = -682.42216446 Ry Harris-Foulkes estimate = -682.91900900 Ry estimated scf accuracy < 1.15325651 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 5.0 total cpu time spent up to now is 44.1 secs total energy = -682.38985578 Ry Harris-Foulkes estimate = -683.15365616 Ry estimated scf accuracy < 6.33577426 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 4.1 total cpu time spent up to now is 51.7 secs total energy = -682.69278822 Ry Harris-Foulkes estimate = -682.71453025 Ry estimated scf accuracy < 0.08761413 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-05, avg # of iterations = 5.7 total cpu time spent up to now is 63.4 secs total energy = -682.74009371 Ry Harris-Foulkes estimate = -682.74689949 Ry estimated scf accuracy < 0.08989635 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 69.4 secs total energy = -682.73862024 Ry Harris-Foulkes estimate = -682.74156720 Ry estimated scf accuracy < 0.02724342 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 1.4 total cpu time spent up to now is 75.1 secs total energy = -682.73978289 Ry Harris-Foulkes estimate = -682.73996437 Ry estimated scf accuracy < 0.00149814 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 5.6 total cpu time spent up to now is 87.3 secs total energy = -682.74157153 Ry Harris-Foulkes estimate = -682.74170608 Ry estimated scf accuracy < 0.00509026 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 1.0 total cpu time spent up to now is 92.8 secs total energy = -682.74117838 Ry Harris-Foulkes estimate = -682.74157853 Ry estimated scf accuracy < 0.00402395 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 1.0 total cpu time spent up to now is 98.4 secs total energy = -682.74113001 Ry Harris-Foulkes estimate = -682.74125775 Ry estimated scf accuracy < 0.00105711 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 2.9 total cpu time spent up to now is 104.6 secs total energy = -682.74118038 Ry Harris-Foulkes estimate = -682.74119312 Ry estimated scf accuracy < 0.00010429 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 5.4 total cpu time spent up to now is 116.1 secs total energy = -682.74135431 Ry Harris-Foulkes estimate = -682.74135519 Ry estimated scf accuracy < 0.00036420 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 121.6 secs total energy = -682.74134912 Ry Harris-Foulkes estimate = -682.74135445 Ry estimated scf accuracy < 0.00035396 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 127.2 secs total energy = -682.74129279 Ry Harris-Foulkes estimate = -682.74134941 Ry estimated scf accuracy < 0.00037785 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 1.9 total cpu time spent up to now is 133.0 secs total energy = -682.74129983 Ry Harris-Foulkes estimate = -682.74130305 Ry estimated scf accuracy < 0.00010324 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.0 total cpu time spent up to now is 138.6 secs total energy = -682.74128806 Ry Harris-Foulkes estimate = -682.74130150 Ry estimated scf accuracy < 0.00008024 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-08, avg # of iterations = 3.3 total cpu time spent up to now is 145.0 secs total energy = -682.74129038 Ry Harris-Foulkes estimate = -682.74129371 Ry estimated scf accuracy < 0.00000935 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 5.1 total cpu time spent up to now is 156.9 secs total energy = -682.74131580 Ry Harris-Foulkes estimate = -682.74134321 Ry estimated scf accuracy < 0.00025105 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 5.4 total cpu time spent up to now is 166.6 secs total energy = -682.74130583 Ry Harris-Foulkes estimate = -682.74132002 Ry estimated scf accuracy < 0.00009528 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 5.2 total cpu time spent up to now is 175.4 secs total energy = -682.74130299 Ry Harris-Foulkes estimate = -682.74130906 Ry estimated scf accuracy < 0.00002023 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 4.6 total cpu time spent up to now is 185.4 secs total energy = -682.74130960 Ry Harris-Foulkes estimate = -682.74130993 Ry estimated scf accuracy < 0.00000801 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-09, avg # of iterations = 1.0 total cpu time spent up to now is 191.0 secs total energy = -682.74130893 Ry Harris-Foulkes estimate = -682.74130966 Ry estimated scf accuracy < 0.00000622 Ry iteration # 23 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 1.0 total cpu time spent up to now is 196.6 secs total energy = -682.74130871 Ry Harris-Foulkes estimate = -682.74130904 Ry estimated scf accuracy < 0.00000265 Ry iteration # 24 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 1.1 total cpu time spent up to now is 202.2 secs total energy = -682.74130857 Ry Harris-Foulkes estimate = -682.74130877 Ry estimated scf accuracy < 0.00000118 Ry iteration # 25 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 4.9 total cpu time spent up to now is 210.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7603 PWs) bands (ev): -37.7473 -37.7473 -37.7345 -37.7345 -37.7287 -37.7287 -37.7162 -37.7162 -16.7657 -16.7657 -16.7351 -16.7351 -16.7253 -16.7253 -16.6758 -16.6758 -16.2825 -16.2825 -16.2673 -16.2673 -16.2505 -16.2505 -16.2438 -16.2438 -16.1795 -16.1795 -16.1675 -16.1675 -16.1645 -16.1645 -16.1557 -16.1557 1.4464 1.4464 3.3119 3.3119 3.3990 3.3990 3.6470 3.6470 6.6456 6.6456 6.8105 6.8105 7.4278 7.4278 7.8185 7.8185 8.0732 8.0732 8.7469 8.7469 8.8052 8.8052 8.8432 8.8432 8.9563 8.9563 8.9803 8.9803 9.4306 9.4306 9.5832 9.5832 9.7205 9.7205 9.9628 9.9628 9.9877 9.9877 10.1065 10.1065 10.2507 10.2507 10.4058 10.4058 10.4195 10.4195 10.6423 10.6423 10.6710 10.6710 10.8286 10.8286 11.0262 11.0262 11.0852 11.0852 11.4572 11.4572 11.4889 11.4889 11.5845 11.5845 11.6552 11.6552 11.8656 11.8656 12.2273 12.2273 12.2448 12.2448 12.4435 12.4435 12.9472 12.9472 13.2522 13.2522 13.4506 13.4506 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1757 ( 7598 PWs) bands (ev): -37.7452 -37.7452 -37.7397 -37.7397 -37.7235 -37.7235 -37.7182 -37.7182 -16.7615 -16.7615 -16.7497 -16.7497 -16.7058 -16.7058 -16.6847 -16.6847 -16.2780 -16.2780 -16.2699 -16.2699 -16.2493 -16.2493 -16.2452 -16.2452 -16.1773 -16.1773 -16.1714 -16.1714 -16.1623 -16.1623 -16.1582 -16.1582 1.7271 1.7271 2.4747 2.4747 3.7250 3.7250 3.7890 3.7890 6.6371 6.6371 7.2746 7.2746 7.4913 7.4913 7.7549 7.7549 7.9636 7.9636 8.6014 8.6014 8.7282 8.7282 8.8533 8.8533 9.0183 9.0183 9.0438 9.0438 9.3137 9.3137 9.3983 9.3983 9.7636 9.7636 9.9490 9.9490 10.0443 10.0443 10.1226 10.1226 10.3499 10.3499 10.4262 10.4262 10.6378 10.6378 10.7202 10.7202 10.7377 10.7377 10.8169 10.8169 10.9401 10.9401 11.0299 11.0299 11.0469 11.0469 11.2862 11.2862 11.6198 11.6198 11.6863 11.6863 12.0422 12.0422 12.1898 12.1898 12.2997 12.2997 12.4774 12.4774 12.6015 12.6015 13.1228 13.1228 13.1331 13.1331 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 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7590 PWs) bands (ev): -37.7441 -37.7441 -37.7377 -37.7377 -37.7256 -37.7256 -37.7193 -37.7193 -16.7569 -16.7569 -16.7420 -16.7420 -16.7110 -16.7110 -16.6867 -16.6867 -16.2734 -16.2734 -16.2672 -16.2672 -16.2377 -16.2377 -16.2274 -16.2274 -16.1984 -16.1984 -16.1881 -16.1881 -16.1648 -16.1648 -16.1605 -16.1605 1.8034 1.8034 2.7085 2.7085 3.5017 3.5017 3.5929 3.5929 6.4584 6.4584 6.5748 6.5748 7.4637 7.4637 8.3089 8.3089 8.5367 8.5367 8.6450 8.6450 8.7336 8.7336 8.7800 8.7800 8.9439 8.9439 9.2070 9.2070 9.2917 9.2917 9.5497 9.5497 9.9003 9.9003 9.9231 9.9231 9.9280 9.9280 10.1802 10.1802 10.3109 10.3109 10.4226 10.4226 10.6650 10.6650 10.7108 10.7108 10.7332 10.7332 10.8979 10.8979 11.0275 11.0275 11.0734 11.0734 11.1327 11.1327 11.2982 11.2983 11.6126 11.6126 11.7099 11.7099 11.7787 11.7787 12.0608 12.0608 12.4698 12.4698 12.6145 12.6145 12.9245 12.9245 13.1570 13.1570 13.2165 13.2165 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 0.9972 0.9972 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1967 0.1757 ( 7615 PWs) bands (ev): -37.7428 -37.7428 -37.7397 -37.7397 -37.7236 -37.7236 -37.7206 -37.7206 -16.7537 -16.7537 -16.7465 -16.7465 -16.7040 -16.7040 -16.6922 -16.6922 -16.2711 -16.2711 -16.2679 -16.2679 -16.2350 -16.2350 -16.2298 -16.2298 -16.1966 -16.1966 -16.1914 -16.1914 -16.1643 -16.1643 -16.1621 -16.1621 2.0544 2.0544 2.6166 2.6166 3.1814 3.1814 3.4936 3.4936 6.7599 6.7599 7.1154 7.1154 7.3074 7.3074 7.8456 7.8456 8.5202 8.5202 8.7703 8.7703 8.7926 8.7926 8.8735 8.8735 9.1081 9.1081 9.1226 9.1226 9.3225 9.3225 9.4224 9.4224 9.8609 9.8609 9.9305 9.9305 10.0057 10.0057 10.2209 10.2209 10.3248 10.3248 10.4163 10.4163 10.5166 10.5166 10.5857 10.5857 10.7519 10.7519 10.7938 10.7938 10.9659 10.9659 11.0425 11.0425 11.2200 11.2200 11.3160 11.3160 11.4135 11.4135 11.4740 11.4740 12.0978 12.0978 12.2879 12.2879 12.4587 12.4587 12.4677 12.4677 12.6579 12.6579 12.7816 12.7816 13.3155 13.3155 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 0.3714 0.3714 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 k = 0.1667-0.0000-0.0000 ( 7587 PWs) bands (ev): -37.7454 -37.7454 -37.7326 -37.7326 -37.7293 -37.7293 -37.7168 -37.7168 -16.7655 -16.7655 -16.7355 -16.7355 -16.7302 -16.7302 -16.6846 -16.6846 -16.2848 -16.2848 -16.2729 -16.2729 -16.2517 -16.2517 -16.2408 -16.2408 -16.1888 -16.1888 -16.1852 -16.1852 -16.1582 -16.1582 -16.1546 -16.1546 1.7155 1.7155 3.4503 3.4503 3.5424 3.5424 3.7259 3.7259 6.7437 6.7437 7.0627 7.0627 7.5414 7.5414 7.8800 7.8800 8.2530 8.2530 8.4199 8.4199 8.5122 8.5122 8.5920 8.5920 8.9383 8.9383 8.9522 8.9522 9.1981 9.1981 9.4512 9.4512 9.7068 9.7068 9.8761 9.8761 10.0237 10.0237 10.0922 10.0922 10.1125 10.1125 10.2879 10.2879 10.5335 10.5335 10.5890 10.5890 10.6578 10.6578 10.8110 10.8110 10.9857 10.9857 11.1801 11.1801 11.2707 11.2707 11.2885 11.2885 11.3278 11.3278 11.7371 11.7371 11.9793 11.9793 12.0880 12.0880 12.1795 12.1795 12.2390 12.2390 13.0542 13.0542 13.0886 13.0886 13.2577 13.2577 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 0.9171 0.9171 0.0141 0.0141 0.0038 0.0038 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.1757 ( 7594 PWs) bands (ev): -37.7434 -37.7434 -37.7382 -37.7382 -37.7237 -37.7237 -37.7186 -37.7186 -16.7616 -16.7616 -16.7505 -16.7505 -16.7113 -16.7113 -16.6924 -16.6924 -16.2822 -16.2822 -16.2722 -16.2722 -16.2532 -16.2532 -16.2428 -16.2428 -16.1872 -16.1872 -16.1849 -16.1849 -16.1586 -16.1586 -16.1561 -16.1561 1.9833 1.9833 2.6895 2.6895 3.7982 3.7982 3.8659 3.8659 6.8454 6.8454 7.4605 7.4605 7.6518 7.6518 7.7186 7.7186 8.0928 8.0928 8.3401 8.3401 8.4738 8.4738 8.4780 8.4780 8.9166 8.9166 8.9856 8.9856 9.4023 9.4023 9.4093 9.4093 9.7442 9.7442 9.8319 9.8319 9.8669 9.8669 10.0848 10.0848 10.2580 10.2580 10.3001 10.3001 10.5691 10.5691 10.5850 10.5850 10.7395 10.7395 10.8443 10.8443 10.8678 10.8678 11.0369 11.0369 11.1941 11.1941 11.2274 11.2274 11.4141 11.4141 11.6280 11.6280 11.9450 11.9450 12.0779 12.0779 12.2379 12.2379 12.2697 12.2697 12.8024 12.8024 12.8548 12.8548 13.4151 13.4151 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 0.7980 0.7980 0.2548 0.2548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7605 PWs) bands (ev): -37.7422 -37.7422 -37.7358 -37.7358 -37.7262 -37.7262 -37.7199 -37.7199 -16.7568 -16.7568 -16.7422 -16.7422 -16.7170 -16.7170 -16.6946 -16.6946 -16.2770 -16.2770 -16.2668 -16.2668 -16.2459 -16.2459 -16.2238 -16.2238 -16.2068 -16.2068 -16.1922 -16.1922 -16.1673 -16.1673 -16.1634 -16.1634 2.0517 2.0517 2.8915 2.8915 3.6265 3.6265 3.7007 3.7007 6.7065 6.7065 6.7430 6.7430 7.4433 7.4433 8.1995 8.1995 8.4207 8.4207 8.5931 8.5931 8.6525 8.6525 8.7927 8.7927 8.8311 8.8311 8.9132 8.9132 9.1449 9.1449 9.4347 9.4347 9.7927 9.7927 9.8448 9.8448 9.9932 9.9932 10.1354 10.1354 10.2886 10.2886 10.3192 10.3192 10.4993 10.4993 10.5704 10.5704 10.7552 10.7552 10.8891 10.8891 10.9697 10.9697 11.0804 11.0804 11.2862 11.2862 11.3484 11.3484 11.3841 11.3841 11.6009 11.6009 11.8802 11.8802 11.9211 11.9211 12.3450 12.3450 12.3792 12.3792 12.8439 12.8439 12.8989 12.8989 13.3179 13.3179 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 0.9999 0.9999 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1757 ( 7596 PWs) bands (ev): -37.7409 -37.7409 -37.7379 -37.7379 -37.7241 -37.7241 -37.7211 -37.7211 -16.7539 -16.7539 -16.7470 -16.7470 -16.7103 -16.7103 -16.6994 -16.6994 -16.2753 -16.2753 -16.2692 -16.2692 -16.2403 -16.2403 -16.2284 -16.2284 -16.2032 -16.2032 -16.1962 -16.1962 -16.1664 -16.1664 -16.1644 -16.1644 2.2885 2.2885 2.8080 2.8080 3.3424 3.3424 3.6143 3.6143 6.9279 6.9279 7.2158 7.2158 7.3488 7.3488 7.8537 7.8537 8.4544 8.4544 8.5786 8.5786 8.6346 8.6346 8.7568 8.7568 8.9263 8.9263 8.9529 8.9529 9.2602 9.2602 9.3680 9.3680 9.8290 9.8290 9.8901 9.8901 9.9839 9.9839 10.1817 10.1817 10.2414 10.2414 10.3175 10.3175 10.3827 10.3827 10.4910 10.4910 10.6291 10.6291 10.8517 10.8517 11.0015 11.0015 11.1050 11.1050 11.1744 11.1744 11.2048 11.2048 11.4148 11.4148 11.5510 11.5510 11.9917 11.9917 12.1017 12.1017 12.3295 12.3295 12.4761 12.4761 12.8293 12.8293 12.9814 12.9814 13.1609 13.1609 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 0.9996 0.9996 0.9440 0.9440 0.6437 0.6437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7572 PWs) bands (ev): -37.7406 -37.7406 -37.7313 -37.7313 -37.7280 -37.7280 -37.7188 -37.7188 -16.7635 -16.7635 -16.7430 -16.7430 -16.7343 -16.7343 -16.7053 -16.7053 -16.2924 -16.2924 -16.2786 -16.2786 -16.2536 -16.2536 -16.2349 -16.2349 -16.2077 -16.2077 -16.2061 -16.2061 -16.1574 -16.1574 -16.1546 -16.1546 2.4536 2.4536 3.7568 3.7568 3.7648 3.7648 3.8984 3.8984 6.8068 6.8068 7.2753 7.2753 7.5229 7.5229 7.7298 7.7298 7.7656 7.7656 8.0690 8.0690 8.6586 8.6586 8.7735 8.7735 8.9854 8.9854 9.0455 9.0455 9.0555 9.0555 9.0814 9.0814 9.7426 9.7426 9.8000 9.8000 9.8755 9.8755 10.0973 10.0973 10.2260 10.2260 10.2713 10.2713 10.4123 10.4123 10.4837 10.4837 10.5931 10.5931 10.7220 10.7220 10.7337 10.7337 10.9081 10.9081 11.0582 11.0582 11.0793 11.0793 11.1328 11.1328 11.3641 11.3641 11.6924 11.6924 11.7315 11.7315 12.2398 12.2398 12.2661 12.2661 12.9674 12.9674 12.9959 12.9959 13.3120 13.3120 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 0.9999 0.9999 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 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 0.1757 ( 7581 PWs) bands (ev): -37.7392 -37.7392 -37.7353 -37.7353 -37.7241 -37.7241 -37.7202 -37.7202 -16.7606 -16.7606 -16.7522 -16.7522 -16.7232 -16.7232 -16.7106 -16.7106 -16.2886 -16.2886 -16.2788 -16.2788 -16.2550 -16.2550 -16.2434 -16.2434 -16.2033 -16.2033 -16.2024 -16.2024 -16.1577 -16.1577 -16.1557 -16.1557 2.6765 2.6765 3.2302 3.2302 3.9360 3.9360 3.9618 3.9618 6.8058 6.8058 7.1222 7.1222 7.5081 7.5081 7.9006 7.9006 7.9061 7.9061 8.1587 8.1587 8.4465 8.4465 8.6401 8.6401 9.0432 9.0432 9.1137 9.1137 9.1335 9.1335 9.3459 9.3459 9.7581 9.7581 9.7807 9.7807 9.9282 9.9282 9.9669 9.9669 10.1536 10.1536 10.1807 10.1807 10.4321 10.4321 10.5414 10.5414 10.5638 10.5638 10.5997 10.5997 10.8876 10.8876 10.9697 10.9697 11.0694 11.0694 11.1289 11.1289 11.1406 11.1406 11.3018 11.3018 11.7175 11.7175 11.7550 11.7550 12.0839 12.0839 12.1615 12.1615 12.6976 12.6976 12.8482 12.8482 13.3584 13.3584 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 0.9979 0.9979 0.9951 0.9951 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 k = 0.3333 0.1967-0.0000 ( 7602 PWs) bands (ev): -37.7375 -37.7375 -37.7311 -37.7311 -37.7282 -37.7282 -37.7220 -37.7220 -16.7550 -16.7550 -16.7409 -16.7409 -16.7318 -16.7318 -16.7134 -16.7134 -16.2820 -16.2820 -16.2627 -16.2627 -16.2619 -16.2619 -16.2338 -16.2338 -16.2094 -16.2094 -16.2003 -16.2003 -16.1717 -16.1717 -16.1699 -16.1699 2.7230 2.7230 3.3579 3.3579 3.8176 3.8176 3.8963 3.8963 6.9788 6.9788 7.1272 7.1272 7.2109 7.2109 7.5508 7.5508 7.8063 7.8063 8.3178 8.3178 8.8172 8.8172 8.8695 8.8695 8.9512 8.9512 9.0372 9.0372 9.1251 9.1251 9.1371 9.1371 9.8267 9.8267 9.8445 9.8445 9.9393 9.9393 10.0582 10.0582 10.2296 10.2296 10.2921 10.2921 10.3790 10.3790 10.4438 10.4438 10.4957 10.4957 10.7656 10.7656 10.8988 10.8988 10.9563 10.9563 11.0112 11.0112 11.0527 11.0527 11.1383 11.1383 11.2622 11.2622 11.6013 11.6013 11.9782 11.9782 12.0036 12.0036 12.1869 12.1869 12.8488 12.8488 12.8683 12.8683 13.0786 13.0786 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 0.9958 0.9958 0.0259 0.0259 0.0000 0.0000 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 0.1757 ( 7594 PWs) bands (ev): -37.7364 -37.7364 -37.7337 -37.7337 -37.7256 -37.7256 -37.7230 -37.7230 -16.7528 -16.7528 -16.7467 -16.7467 -16.7251 -16.7251 -16.7169 -16.7169 -16.2805 -16.2805 -16.2731 -16.2731 -16.2489 -16.2489 -16.2372 -16.2372 -16.2078 -16.2078 -16.2034 -16.2034 -16.1707 -16.1707 -16.1694 -16.1694 2.9111 2.9111 3.2942 3.2942 3.6842 3.6842 3.8364 3.8364 6.8415 6.8415 7.0049 7.0049 7.2636 7.2636 7.5389 7.5389 8.1208 8.1208 8.4753 8.4753 8.6626 8.6626 8.7259 8.7259 8.9961 8.9961 9.0866 9.0866 9.1746 9.1746 9.3240 9.3240 9.7359 9.7359 9.8500 9.8500 9.9488 9.9488 9.9963 9.9963 10.1982 10.1982 10.2453 10.2453 10.3659 10.3659 10.4362 10.4362 10.5653 10.5653 10.6564 10.6564 10.9400 10.9400 10.9931 10.9931 11.0142 11.0142 11.0819 11.0819 11.2156 11.2156 11.2810 11.2810 11.7893 11.7893 11.9979 11.9979 12.0695 12.0695 12.1846 12.1846 12.7218 12.7218 12.9137 12.9137 13.0193 13.0193 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 0.9999 0.9999 0.4495 0.4495 0.0066 0.0066 0.0000 0.0000 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 ( 7568 PWs) bands (ev): -37.7353 -37.7353 -37.7353 -37.7353 -37.7228 -37.7228 -37.7228 -37.7228 -16.7562 -16.7562 -16.7562 -16.7562 -16.7251 -16.7251 -16.7251 -16.7251 -16.2899 -16.2899 -16.2899 -16.2899 -16.2421 -16.2421 -16.2421 -16.2421 -16.2153 -16.2153 -16.2153 -16.2153 -16.1567 -16.1567 -16.1567 -16.1567 3.3688 3.3688 3.3688 3.3688 3.9708 3.9708 3.9708 3.9708 6.9977 6.9977 6.9977 6.9977 7.0381 7.0381 7.0381 7.0381 8.4601 8.4601 8.4601 8.4601 8.7391 8.7391 8.7391 8.7391 9.0301 9.0301 9.0301 9.0301 9.0875 9.0875 9.0875 9.0875 9.7472 9.7472 9.7472 9.7472 10.0052 10.0052 10.0052 10.0052 10.2430 10.2430 10.2430 10.2430 10.4302 10.4302 10.4302 10.4302 10.4825 10.4825 10.4825 10.4825 10.8147 10.8147 10.8147 10.8147 10.8453 10.8453 10.8453 10.8453 11.0561 11.0561 11.0561 11.0561 11.4380 11.4380 11.4380 11.4380 12.2779 12.2779 12.2779 12.2779 13.0886 13.0886 13.0886 13.0886 13.4738 13.4738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1757 ( 7590 PWs) bands (ev): -37.7353 -37.7353 -37.7353 -37.7353 -37.7228 -37.7228 -37.7228 -37.7228 -16.7562 -16.7562 -16.7561 -16.7561 -16.7255 -16.7255 -16.7255 -16.7255 -16.2872 -16.2872 -16.2870 -16.2870 -16.2507 -16.2507 -16.2502 -16.2502 -16.2092 -16.2092 -16.2087 -16.2087 -16.1573 -16.1573 -16.1571 -16.1571 3.4527 3.4527 3.4531 3.4531 3.9050 3.9050 3.9058 3.9058 6.4320 6.4320 6.4325 6.4325 7.6284 7.6284 7.6315 7.6315 8.2794 8.2794 8.2810 8.2810 8.8611 8.8611 8.8731 8.8731 8.9730 8.9730 8.9896 8.9896 9.3156 9.3156 9.3159 9.3159 9.7833 9.7833 9.7841 9.7841 9.9675 9.9675 9.9774 9.9774 10.1834 10.1834 10.2025 10.2025 10.3727 10.3727 10.3758 10.3758 10.5799 10.5799 10.5876 10.5876 10.7747 10.7747 10.7948 10.7948 10.8659 10.8659 10.8663 10.8663 11.0130 11.0130 11.0161 11.0161 11.5575 11.5575 11.5800 11.5800 12.0422 12.0422 12.0542 12.0542 12.8245 12.8245 12.8301 12.8301 13.3361 13.3361 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 0.0000 0.0000 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 ( 7606 PWs) bands (ev): -37.7321 -37.7321 -37.7321 -37.7321 -37.7259 -37.7259 -37.7259 -37.7259 -16.7471 -16.7471 -16.7471 -16.7471 -16.7316 -16.7316 -16.7316 -16.7316 -16.2767 -16.2767 -16.2767 -16.2767 -16.2525 -16.2525 -16.2525 -16.2525 -16.2036 -16.2036 -16.2036 -16.2036 -16.1743 -16.1743 -16.1743 -16.1743 3.5175 3.5175 3.5175 3.5175 3.8198 3.8198 3.8198 3.8198 6.9668 6.9668 6.9668 6.9668 7.0127 7.0127 7.0127 7.0127 8.4419 8.4419 8.4419 8.4419 8.6922 8.6922 8.6922 8.6922 9.0589 9.0589 9.0589 9.0589 9.1306 9.1306 9.1306 9.1306 9.9005 9.9005 9.9005 9.9005 9.9887 9.9887 9.9887 9.9887 10.2666 10.2666 10.2666 10.2666 10.3360 10.3360 10.3360 10.3360 10.5066 10.5066 10.5066 10.5066 10.7304 10.7304 10.7304 10.7304 10.8381 10.8381 10.8381 10.8381 10.9333 10.9333 10.9333 10.9333 11.6943 11.6943 11.6943 11.6943 12.0351 12.0351 12.0351 12.0351 13.0089 13.0089 13.0089 13.0089 13.1824 13.1824 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 0.0000 0.0000 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 0.1757 ( 7592 PWs) bands (ev): -37.7321 -37.7321 -37.7321 -37.7321 -37.7259 -37.7259 -37.7259 -37.7259 -16.7473 -16.7473 -16.7473 -16.7473 -16.7318 -16.7318 -16.7317 -16.7317 -16.2783 -16.2783 -16.2782 -16.2782 -16.2507 -16.2507 -16.2502 -16.2502 -16.2051 -16.2051 -16.2048 -16.2048 -16.1731 -16.1731 -16.1731 -16.1731 3.5729 3.5729 3.5730 3.5730 3.8043 3.8043 3.8047 3.8047 6.5636 6.5636 6.5642 6.5642 7.1445 7.1445 7.1459 7.1459 8.4958 8.4958 8.4989 8.4989 8.8697 8.8697 8.8787 8.8787 9.0345 9.0345 9.0424 9.0424 9.2957 9.2957 9.3000 9.3000 9.7897 9.7897 9.7930 9.7930 9.9384 9.9384 9.9390 9.9390 10.2723 10.2723 10.2827 10.2827 10.3867 10.3867 10.3885 10.3885 10.5867 10.5867 10.5898 10.5898 10.7124 10.7124 10.7273 10.7273 10.9067 10.9067 10.9078 10.9078 10.9967 10.9967 10.9998 10.9998 11.7733 11.7733 11.7809 11.7809 11.9835 11.9835 11.9935 11.9935 12.8276 12.8276 12.8279 12.8279 13.1277 13.1292 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 0.0000 0.0000 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 11.2128 ev ! total energy = -682.74130887 Ry Harris-Foulkes estimate = -682.74130888 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -120.09456270 Ry hartree contribution = 123.43399918 Ry xc contribution = -218.13767244 Ry ewald contribution = -467.94227262 Ry smearing contrib. (-TS) = -0.00080031 Ry convergence has been achieved in 25 iterations Writing output data file ScFeSi.save init_run : 3.63s CPU 3.88s WALL ( 1 calls) electrons : 196.09s CPU 203.68s WALL ( 1 calls) Called by init_run: wfcinit : 2.93s CPU 3.06s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 163.11s CPU 164.76s WALL ( 26 calls) sum_band : 26.54s CPU 29.51s WALL ( 26 calls) v_of_rho : 0.21s CPU 0.20s WALL ( 26 calls) v_h : 0.02s CPU 0.02s WALL ( 26 calls) v_xc : 0.20s CPU 0.19s WALL ( 26 calls) newd : 6.18s CPU 9.18s WALL ( 26 calls) mix_rho : 0.18s CPU 0.17s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.58s WALL ( 848 calls) cegterg : 150.53s CPU 152.10s WALL ( 416 calls) Called by sum_band: sum_band:bec : 6.11s CPU 6.09s WALL ( 416 calls) addusdens : 3.98s CPU 6.78s WALL ( 26 calls) Called by *egterg: h_psi : 82.23s CPU 83.28s WALL ( 1728 calls) s_psi : 15.76s CPU 15.62s WALL ( 1728 calls) g_psi : 0.22s CPU 0.21s WALL ( 1296 calls) cdiaghg : 35.92s CPU 36.27s WALL ( 1696 calls) cegterg:over : 6.82s CPU 6.83s WALL ( 1296 calls) cegterg:upda : 5.22s CPU 5.32s WALL ( 1296 calls) cegterg:last : 2.53s CPU 2.59s WALL ( 455 calls) cdiaghg:chol : 2.18s CPU 2.24s WALL ( 1696 calls) cdiaghg:inve : 1.68s CPU 1.71s WALL ( 1696 calls) cdiaghg:para : 3.03s CPU 2.99s WALL ( 3392 calls) Called by h_psi: h_psi:vloc : 55.51s CPU 56.45s WALL ( 1728 calls) h_psi:vnl : 26.42s CPU 26.53s WALL ( 1728 calls) add_vuspsi : 14.73s CPU 14.88s WALL ( 1728 calls) General routines calbec : 15.95s CPU 15.97s WALL ( 2144 calls) fft : 0.55s CPU 0.52s WALL ( 800 calls) ffts : 0.06s CPU 0.05s WALL ( 208 calls) fftw : 60.83s CPU 61.45s WALL ( 587344 calls) interpolate : 0.17s CPU 0.16s WALL ( 208 calls) Parallel routines fft_scatter : 22.59s CPU 22.91s WALL ( 588352 calls) PWSCF : 3m24.37s CPU 3m33.67s WALL This run was terminated on: 18:19:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=