Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:23: 3 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 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 13 10 3 423 280 49 Max 14 11 4 432 297 52 Sum 489 373 121 15415 10453 1807 bravais-lattice index = 14 lattice parameter (alat) = 5.0834 a.u. unit-cell volume = 248.0646 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 5.083363 celldm(2)= 1.000000 celldm(3)= 1.888476 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.888476 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.529528 ) 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 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) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1059055), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2118110), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0098765 k( 5) = ( 0.0000000 0.1111111 0.1059055), wk = 0.0197531 k( 6) = ( 0.0000000 0.1111111 0.2118110), wk = 0.0197531 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0098765 k( 8) = ( 0.0000000 0.2222222 0.1059055), wk = 0.0197531 k( 9) = ( 0.0000000 0.2222222 0.2118110), wk = 0.0197531 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0098765 k( 11) = ( 0.0000000 0.3333333 0.1059055), wk = 0.0197531 k( 12) = ( 0.0000000 0.3333333 0.2118110), wk = 0.0197531 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0098765 k( 14) = ( 0.0000000 0.4444444 0.1059055), wk = 0.0197531 k( 15) = ( 0.0000000 0.4444444 0.2118110), wk = 0.0197531 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0098765 k( 17) = ( 0.1111111 0.1111111 0.1059055), wk = 0.0197531 k( 18) = ( 0.1111111 0.1111111 0.2118110), wk = 0.0197531 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0197531 k( 20) = ( 0.1111111 0.2222222 0.1059055), wk = 0.0395062 k( 21) = ( 0.1111111 0.2222222 0.2118110), wk = 0.0395062 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0197531 k( 23) = ( 0.1111111 0.3333333 0.1059055), wk = 0.0395062 k( 24) = ( 0.1111111 0.3333333 0.2118110), wk = 0.0395062 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0197531 k( 26) = ( 0.1111111 0.4444444 0.1059055), wk = 0.0395062 k( 27) = ( 0.1111111 0.4444444 0.2118110), wk = 0.0395062 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0098765 k( 29) = ( 0.2222222 0.2222222 0.1059055), wk = 0.0197531 k( 30) = ( 0.2222222 0.2222222 0.2118110), wk = 0.0197531 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0197531 k( 32) = ( 0.2222222 0.3333333 0.1059055), wk = 0.0395062 k( 33) = ( 0.2222222 0.3333333 0.2118110), wk = 0.0395062 k( 34) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0197531 k( 35) = ( 0.2222222 0.4444444 0.1059055), wk = 0.0395062 k( 36) = ( 0.2222222 0.4444444 0.2118110), wk = 0.0395062 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0098765 k( 38) = ( 0.3333333 0.3333333 0.1059055), wk = 0.0197531 k( 39) = ( 0.3333333 0.3333333 0.2118110), wk = 0.0197531 k( 40) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0197531 k( 41) = ( 0.3333333 0.4444444 0.1059055), wk = 0.0395062 k( 42) = ( 0.3333333 0.4444444 0.2118110), wk = 0.0395062 k( 43) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0098765 k( 44) = ( 0.4444444 0.4444444 0.1059055), wk = 0.0197531 k( 45) = ( 0.4444444 0.4444444 0.2118110), wk = 0.0197531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0098765 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0197531 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0197531 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0098765 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0197531 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0197531 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0098765 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0197531 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0197531 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0098765 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0197531 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0197531 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0098765 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0197531 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0197531 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0197531 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0395062 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0395062 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0197531 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0395062 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0395062 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0197531 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0395062 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0395062 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0098765 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0197531 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0197531 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0197531 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0395062 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0395062 k( 34) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0197531 k( 35) = ( 0.2222222 0.4444444 0.2000000), wk = 0.0395062 k( 36) = ( 0.2222222 0.4444444 0.4000000), wk = 0.0395062 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0098765 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0197531 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0197531 k( 40) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0197531 k( 41) = ( 0.3333333 0.4444444 0.2000000), wk = 0.0395062 k( 42) = ( 0.3333333 0.4444444 0.4000000), wk = 0.0395062 k( 43) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0098765 k( 44) = ( 0.4444444 0.4444444 0.2000000), wk = 0.0197531 k( 45) = ( 0.4444444 0.4444444 0.4000000), wk = 0.0197531 Dense grid: 15415 G-vectors FFT dimensions: ( 25, 25, 48) Smooth grid: 10453 G-vectors FFT dimensions: ( 24, 24, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 86, 24) NL pseudopotentials 0.07 Mb ( 43, 102) Each V/rho on FFT grid 0.02 Mb ( 1250) Each G-vector array 0.00 Mb ( 427) G-vector shells 0.00 Mb ( 211) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 86, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 102, 2, 24) Arrays for rho mixing 0.15 Mb ( 1250, 8) Initial potential from superposition of free atoms starting charge 15.99836, renormalised to 16.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 18.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 4.3 secs total energy = -83.99676753 Ry Harris-Foulkes estimate = -84.18206866 Ry estimated scf accuracy < 0.24565580 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 3.6 total cpu time spent up to now is 6.0 secs total energy = -83.69546648 Ry Harris-Foulkes estimate = -84.48646569 Ry estimated scf accuracy < 3.52138093 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 3.2 total cpu time spent up to now is 7.6 secs total energy = -84.10376280 Ry Harris-Foulkes estimate = -84.15345608 Ry estimated scf accuracy < 0.21309648 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 1.4 total cpu time spent up to now is 8.7 secs total energy = -84.12712014 Ry Harris-Foulkes estimate = -84.12774555 Ry estimated scf accuracy < 0.00187463 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 3.8 total cpu time spent up to now is 10.5 secs total energy = -84.12847602 Ry Harris-Foulkes estimate = -84.12860669 Ry estimated scf accuracy < 0.00038980 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 1.1 total cpu time spent up to now is 11.5 secs total energy = -84.12846668 Ry Harris-Foulkes estimate = -84.12849682 Ry estimated scf accuracy < 0.00009539 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-07, avg # of iterations = 2.4 total cpu time spent up to now is 12.8 secs total energy = -84.12848397 Ry Harris-Foulkes estimate = -84.12848779 Ry estimated scf accuracy < 0.00001651 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.6 total cpu time spent up to now is 13.8 secs total energy = -84.12848542 Ry Harris-Foulkes estimate = -84.12848566 Ry estimated scf accuracy < 0.00000063 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15.3 secs total energy = -84.12848578 Ry Harris-Foulkes estimate = -84.12848581 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 16.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1317 PWs) bands (ev): -1.5006 -1.5006 3.5592 3.5592 4.8264 4.8264 8.6181 8.6181 10.8544 10.8544 10.9171 10.9171 11.2866 11.2866 11.6233 11.6233 16.9594 16.9594 17.0393 17.0393 19.5243 19.5243 20.3239 20.3239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1059 ( 1333 PWs) bands (ev): -1.3187 -1.3187 2.3371 2.3371 6.2677 6.2677 8.6231 8.6231 10.8426 10.8426 10.9040 10.9040 11.2664 11.2664 11.6232 11.6232 17.1378 17.1378 17.2232 17.2232 17.4401 17.4401 19.8364 19.8364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2118 ( 1328 PWs) bands (ev): -0.8903 -0.8903 1.1400 1.1400 7.8941 7.8941 8.6320 8.6320 10.8271 10.8271 10.8835 10.8835 11.1789 11.1789 11.6236 11.6236 15.4330 15.4330 17.5224 17.5224 17.6092 17.6092 20.2896 20.2902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111-0.0000 ( 1303 PWs) bands (ev): -1.2477 -1.2477 3.7243 3.7243 5.0609 5.0609 8.5842 8.5842 10.6793 10.6793 10.9345 10.9345 11.2644 11.2644 11.3659 11.3659 15.2692 15.2692 17.4150 17.4150 19.1179 19.1179 19.8987 19.8987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.1059 ( 1314 PWs) bands (ev): -1.0659 -1.0659 2.5387 2.5387 6.4555 6.4555 8.5943 8.5943 10.5684 10.5684 10.9237 10.9237 11.3539 11.3539 11.3698 11.3698 15.4505 15.4505 17.5848 17.5848 17.6374 17.6374 18.4876 18.4876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.2118 ( 1320 PWs) bands (ev): -0.6354 -0.6354 1.3510 1.3510 8.0569 8.0569 8.6123 8.6123 10.2934 10.2934 10.9058 10.9058 11.3677 11.3677 11.5968 11.5968 15.3828 15.3828 16.0842 16.0842 17.4894 17.4894 18.0119 18.0119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222-0.0000 ( 1317 PWs) bands (ev): -0.5036 -0.5036 4.1916 4.1916 5.7442 5.7442 8.1778 8.1778 10.1651 10.1651 10.8074 10.8074 10.9951 10.9951 11.0893 11.0893 13.3749 13.3749 17.0211 17.0211 18.4603 18.4603 18.7834 18.7834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.1059 ( 1306 PWs) bands (ev): -0.3225 -0.3225 3.1202 3.1202 6.9767 6.9767 8.2307 8.2307 9.9957 9.9957 10.8104 10.8104 11.0415 11.0415 11.1611 11.1611 13.5787 13.5787 16.2049 16.2049 17.9937 17.9937 18.6577 18.6577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.2118 ( 1314 PWs) bands (ev): 0.1126 0.1126 1.9675 1.9675 8.2167 8.2167 8.5607 8.5607 9.5709 9.5709 10.8144 10.8144 11.0392 11.0392 11.5429 11.5429 14.0015 14.0015 15.1989 15.1989 16.0717 16.0717 19.1322 19.1322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 1321 PWs) bands (ev): 0.6793 0.6793 4.8545 4.8545 6.6416 6.6416 6.9450 6.9450 9.5211 9.5211 10.2929 10.2929 10.4786 10.4786 11.2071 11.2071 12.8163 12.8163 15.2923 15.2923 16.6196 16.6196 19.8571 19.8571 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1059 ( 1312 PWs) bands (ev): 0.8569 0.8569 3.9872 3.9872 6.8313 6.8313 7.7899 7.7899 9.3018 9.3018 10.2964 10.2964 10.5326 10.5326 11.2013 11.2013 12.9882 12.9882 14.7848 14.7848 17.2712 17.2712 19.5728 19.5728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2118 ( 1302 PWs) bands (ev): 1.2940 1.2940 2.9185 2.9185 7.0860 7.0860 8.3888 8.3888 9.3855 9.3855 10.3021 10.3021 10.6674 10.6674 11.1908 11.1908 13.1288 13.1288 14.6734 14.6734 16.4162 16.4162 20.3877 20.3878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-0.0000 ( 1321 PWs) bands (ev): 2.0920 2.0920 4.9388 4.9388 5.4318 5.4318 8.0988 8.0988 8.9929 8.9929 9.6812 9.6812 10.0065 10.0065 11.3021 11.3021 12.7990 12.7990 14.3235 14.3235 15.4489 15.4489 20.5302 20.5302 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.1059 ( 1303 PWs) bands (ev): 2.2588 2.2588 4.8200 4.8200 5.1030 5.1030 8.1064 8.1064 8.9733 8.9733 9.9541 9.9541 10.0192 10.0192 11.2993 11.2993 12.9202 12.9202 14.2949 14.2949 16.1610 16.1610 19.6903 19.6903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.2118 ( 1298 PWs) bands (ev): 2.6884 2.6884 3.9191 3.9191 5.4400 5.4400 7.3386 7.3386 9.8119 9.8119 10.0047 10.0047 10.1108 10.1108 11.2938 11.2938 13.0216 13.0216 14.4469 14.4469 17.3533 17.3533 18.9081 18.9081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111-0.0000 ( 1323 PWs) bands (ev): -0.9982 -0.9982 3.8901 3.8901 5.2880 5.2880 8.5944 8.5944 10.4472 10.4472 10.9936 10.9936 11.0322 11.0322 11.3151 11.3151 15.2959 15.2959 15.9379 15.9379 18.9199 18.9199 19.9683 19.9683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.1059 ( 1316 PWs) bands (ev): -0.8166 -0.8166 2.7390 2.7390 6.6364 6.6364 8.6077 8.6077 10.4135 10.4135 10.7578 10.7578 11.0609 11.0609 11.5520 11.5520 15.5044 15.5044 16.0613 16.0613 17.9711 17.9711 18.2506 18.2506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.2118 ( 1306 PWs) bands (ev): -0.3847 -0.3847 1.5617 1.5617 8.2058 8.2058 8.6297 8.6297 10.3318 10.3318 10.3812 10.3812 11.0753 11.0753 12.0383 12.0383 15.4426 15.4426 16.0417 16.0417 16.8342 16.8342 17.2407 17.2407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222-0.0000 ( 1317 PWs) bands (ev): -0.2645 -0.2645 4.3600 4.3600 5.9418 5.9418 8.3058 8.3058 9.9289 9.9289 10.3918 10.3918 11.1170 11.1170 11.2454 11.2454 13.5476 13.5476 16.4983 16.4983 17.2084 17.2084 19.2567 19.2567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.1059 ( 1312 PWs) bands (ev): -0.0842 -0.0842 3.3167 3.3167 7.1272 7.1272 8.3579 8.3579 9.8260 9.8260 10.4097 10.4097 10.8737 10.8737 11.5611 11.5611 13.7655 13.7655 16.3578 16.3578 16.6352 16.6352 18.5772 18.5772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.2118 ( 1313 PWs) bands (ev): 0.3497 0.3497 2.1773 2.1773 8.3227 8.3227 8.6641 8.6641 9.5568 9.5568 10.4259 10.4259 10.5993 10.5993 12.1740 12.1740 14.2489 14.2489 15.2933 15.2933 16.0884 16.0884 17.4991 17.4991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333-0.0000 ( 1315 PWs) bands (ev): 0.8975 0.8975 5.0282 5.0282 6.7233 6.7233 7.1912 7.1912 9.3061 9.3061 10.1149 10.1149 10.5834 10.5834 11.4517 11.4517 12.8683 12.8683 15.4117 15.4117 16.8059 16.8059 17.5797 17.5797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.1059 ( 1313 PWs) bands (ev): 1.0730 1.0730 4.1775 4.1775 6.9708 6.9708 7.9480 7.9480 9.1160 9.1160 10.1438 10.1438 10.6069 10.6069 11.4090 11.4090 13.0892 13.0892 14.8560 14.8560 17.2444 17.2444 18.1633 18.1633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.2118 ( 1308 PWs) bands (ev): 1.5034 1.5034 3.1266 3.1266 7.2355 7.2355 8.4412 8.4412 9.2907 9.2907 10.2261 10.2261 10.5029 10.5029 11.5162 11.5162 13.2430 13.2430 14.8207 14.8207 16.5519 16.5519 18.5831 18.5831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 1307 PWs) bands (ev): 2.2646 2.2646 5.1708 5.1708 5.6151 5.6151 8.0822 8.0822 8.7974 8.7974 9.7413 9.7413 10.2129 10.2129 11.6257 11.6257 12.7967 12.7967 14.3472 14.3472 15.5411 15.5411 18.3822 18.3822 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 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.1059 ( 1302 PWs) bands (ev): 2.4274 2.4274 5.0118 5.0118 5.3250 5.3250 8.1350 8.1350 8.8108 8.8108 9.9770 9.9770 10.2156 10.2156 11.4754 11.4754 12.9368 12.9368 14.3774 14.3774 16.3413 16.3413 18.4721 18.4721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.2118 ( 1305 PWs) bands (ev): 2.8390 2.8390 4.1255 4.1255 5.6711 5.6711 7.4019 7.4019 9.5903 9.5903 10.1207 10.1207 10.2224 10.2224 11.3099 11.3099 13.0233 13.0233 14.7552 14.7552 17.5491 17.5491 18.8812 18.8812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222-0.0000 ( 1314 PWs) bands (ev): 0.4349 0.4349 4.8374 4.8374 6.4712 6.4712 8.5080 8.5080 9.4253 9.4253 9.6295 9.6295 11.1766 11.1766 11.5829 11.5829 13.4385 13.4385 15.0113 15.0113 17.5307 17.5307 18.0855 18.0855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.1059 ( 1314 PWs) bands (ev): 0.6117 0.6117 3.8815 3.8815 7.4861 7.4861 8.5496 8.5496 9.3501 9.3501 9.7057 9.7057 10.9255 10.9255 11.9321 11.9321 13.6630 13.6630 15.1293 15.1293 16.6860 16.6860 17.2635 17.2635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.2118 ( 1307 PWs) bands (ev): 1.0388 1.0388 2.7894 2.7894 8.5602 8.5602 8.6374 8.6374 9.2122 9.2122 9.9341 9.9341 10.4626 10.4626 12.7391 12.7391 14.2232 14.2232 15.3538 15.3538 15.5795 15.5795 16.2503 16.2503 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 0.2383 0.2383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333-0.0000 ( 1311 PWs) bands (ev): 1.5257 1.5257 5.5198 5.5198 6.9074 6.9074 7.8548 7.8548 8.8627 8.8627 9.7145 9.7145 10.8240 10.8240 12.0124 12.0124 12.8523 12.8523 15.4257 15.4257 15.7220 15.7220 17.4263 17.4263 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.1059 ( 1309 PWs) bands (ev): 1.6934 1.6934 4.7186 4.7186 7.2924 7.2924 8.3226 8.3226 8.7112 8.7112 9.8201 9.8201 10.8115 10.8115 11.9537 11.9537 13.1600 13.1600 14.9972 14.9972 15.6444 15.6444 17.7119 17.7119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.2118 ( 1304 PWs) bands (ev): 2.0978 2.0978 3.7317 3.7317 7.6067 7.6067 8.4202 8.4202 8.9552 8.9552 10.1053 10.1053 10.6116 10.6116 12.0874 12.0874 13.4083 13.4083 15.1475 15.1475 15.7892 15.7892 16.8840 16.8840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444-0.0000 ( 1304 PWs) bands (ev): 2.7411 2.7411 5.8263 5.8263 6.1340 6.1340 8.0175 8.0175 8.4028 8.4028 10.1099 10.1099 10.5576 10.5576 12.4309 12.4309 12.7530 12.7530 14.3734 14.3734 15.7836 15.7836 16.2421 16.2421 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 0.1011 0.1011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.1059 ( 1302 PWs) bands (ev): 2.8887 2.8887 5.5321 5.5321 5.9893 5.9893 8.0907 8.0907 8.5500 8.5500 10.2289 10.2289 10.4992 10.4992 11.9877 11.9877 12.9658 12.9658 14.5603 14.5603 16.3232 16.3232 16.8622 16.8622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.2118 ( 1301 PWs) bands (ev): 3.2372 3.2372 4.7299 4.7299 6.3372 6.3372 7.5180 7.5180 9.1963 9.1963 10.2454 10.2454 10.5383 10.5383 11.5203 11.5203 13.0016 13.0016 15.5327 15.5327 16.5837 16.5837 17.7533 17.7533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 1304 PWs) bands (ev): 2.4621 2.4621 6.2207 6.2207 7.0107 7.0107 8.3012 8.3012 8.4082 8.4082 9.7081 9.7081 10.8844 10.8844 12.5836 12.5836 12.7013 12.7013 14.7523 14.7523 15.6689 15.6689 16.7931 16.7931 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 0.8340 0.8340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1059 ( 1314 PWs) bands (ev): 2.6110 2.6110 5.5023 5.5023 7.4633 7.4633 8.1568 8.1568 8.5615 8.5615 9.9107 9.9107 10.8968 10.8968 12.6600 12.6600 12.7364 12.7364 14.7630 14.7630 15.6074 15.6074 15.7345 15.7345 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 0.9906 0.9906 0.2758 0.2758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2118 ( 1297 PWs) bands (ev): 2.9524 2.9524 4.6607 4.6607 7.8095 7.8095 8.0465 8.0465 8.6866 8.6866 10.2057 10.2057 10.8742 10.8742 12.4178 12.4178 13.1020 13.1020 14.5375 14.5375 15.7154 15.7154 15.8491 15.8491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444-0.0000 ( 1296 PWs) bands (ev): 3.3755 3.3755 6.7500 6.7500 6.8668 6.8668 8.0084 8.0084 8.0402 8.0402 10.5584 10.5584 10.7011 10.7011 12.6009 12.6009 13.4163 13.4163 14.3564 14.3564 15.1012 15.1012 16.1159 16.1159 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.1059 ( 1292 PWs) bands (ev): 3.4892 3.4892 6.2808 6.2808 6.9834 6.9834 7.8922 7.8922 8.4162 8.4162 10.3870 10.3870 10.7539 10.7539 12.5466 12.5466 13.1202 13.1202 14.6113 14.6113 15.1191 15.1191 16.4632 16.4632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.2118 ( 1298 PWs) bands (ev): 3.7245 3.7245 5.6767 5.6767 7.2669 7.2669 7.6128 7.6128 8.8461 8.8461 10.1427 10.1427 10.8954 10.8954 12.1123 12.1123 12.8770 12.8770 14.7196 14.7196 16.1121 16.1121 16.5155 16.5155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444-0.0000 ( 1282 PWs) bands (ev): 3.8670 3.8670 7.5069 7.5069 7.5910 7.5910 7.8135 7.8135 8.0738 8.0738 10.3606 10.3606 10.7051 10.7051 12.5906 12.5906 13.4548 13.4548 15.1498 15.1498 15.3292 15.3292 15.6081 15.6081 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.1059 ( 1296 PWs) bands (ev): 3.9379 3.9379 7.0856 7.0856 7.5744 7.5744 8.0052 8.0052 8.3821 8.3821 9.9846 9.9846 10.7588 10.7588 12.6132 12.6132 13.9043 13.9043 14.3410 14.3410 14.8633 14.8633 15.5890 15.5890 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.2118 ( 1299 PWs) bands (ev): 4.0666 4.0666 6.7468 6.7468 7.3917 7.3917 8.3281 8.3281 8.6876 8.6876 9.5370 9.5370 10.9157 10.9157 12.6757 12.6757 13.0743 13.0743 13.9799 13.9799 15.4300 15.4300 15.5925 15.5925 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 0.9707 0.9707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7233 ev ! total energy = -84.12848579 Ry Harris-Foulkes estimate = -84.12848579 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -7.10899424 Ry hartree contribution = 19.28990811 Ry xc contribution = -43.58986622 Ry ewald contribution = -52.71945728 Ry smearing contrib. (-TS) = -0.00007616 Ry convergence has been achieved in 10 iterations Writing output data file FeSi2.save init_run : 0.65s CPU 0.71s WALL ( 1 calls) electrons : 13.40s CPU 13.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.40s CPU 0.44s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.53s CPU 10.92s WALL ( 10 calls) sum_band : 2.48s CPU 2.52s WALL ( 10 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.00s CPU 0.01s WALL ( 11 calls) newd : 0.40s CPU 0.40s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 945 calls) cegterg : 10.01s CPU 10.29s WALL ( 450 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.33s WALL ( 450 calls) addusdens : 0.10s CPU 0.11s WALL ( 10 calls) Called by *egterg: h_psi : 5.81s CPU 5.98s WALL ( 1664 calls) s_psi : 0.42s CPU 0.40s WALL ( 1664 calls) g_psi : 0.01s CPU 0.01s WALL ( 1169 calls) cdiaghg : 3.44s CPU 3.53s WALL ( 1619 calls) cegterg:over : 0.23s CPU 0.23s WALL ( 1169 calls) cegterg:upda : 0.14s CPU 0.16s WALL ( 1169 calls) cegterg:last : 0.08s CPU 0.07s WALL ( 450 calls) cdiaghg:chol : 0.17s CPU 0.19s WALL ( 1619 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1619 calls) cdiaghg:para : 0.23s CPU 0.26s WALL ( 3238 calls) Called by h_psi: h_psi:vloc : 4.84s CPU 5.03s WALL ( 1664 calls) h_psi:vnl : 0.97s CPU 0.95s WALL ( 1664 calls) add_vuspsi : 0.50s CPU 0.53s WALL ( 1664 calls) General routines calbec : 0.64s CPU 0.55s WALL ( 2114 calls) fft : 0.03s CPU 0.03s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 5.47s CPU 5.62s WALL ( 143536 calls) interpolate : 0.01s CPU 0.01s WALL ( 84 calls) Parallel routines fft_scatter : 2.82s CPU 2.98s WALL ( 143945 calls) PWSCF : 16.36s CPU 17.76s WALL This run was terminated on: 18:23:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=