Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12: 8 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 26 20 5 838 568 85 Max 27 21 6 845 583 92 Sum 955 745 211 30305 20681 3233 bravais-lattice index = 14 lattice parameter (alat) = 7.6572 a.u. unit-cell volume = 487.9294 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 7.657170 celldm(2)= 1.000000 celldm(3)= 1.254936 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.254936 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.796853 ) 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) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1593707), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3187414), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1593707), wk = 0.0244898 k( 6) = ( 0.0000000 0.1649572 0.3187414), wk = 0.0244898 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1593707), wk = 0.0244898 k( 9) = ( 0.0000000 0.3299144 0.3187414), wk = 0.0244898 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1593707), wk = 0.0244898 k( 12) = ( 0.0000000 0.4948717 0.3187414), wk = 0.0244898 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1593707), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3187414), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1593707), wk = 0.0489796 k( 18) = ( 0.1428571 0.4123930 0.3187414), wk = 0.0489796 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1593707), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3187414), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1593707), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3187414), wk = 0.0489796 k( 25) = ( 0.0000000 0.1649572 -0.1593707), wk = 0.0244898 k( 26) = ( 0.0000000 0.1649572 -0.3187414), wk = 0.0244898 k( 27) = ( 0.0000000 0.3299144 -0.1593707), wk = 0.0244898 k( 28) = ( 0.0000000 0.3299144 -0.3187414), wk = 0.0244898 k( 29) = ( 0.0000000 0.4948717 -0.1593707), wk = 0.0244898 k( 30) = ( 0.0000000 0.4948717 -0.3187414), wk = 0.0244898 k( 31) = ( -0.1428571 0.4123930 -0.1593707), wk = 0.0489796 k( 32) = ( -0.1428571 0.4123930 -0.3187414), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0244898 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0244898 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0244898 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0244898 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0244898 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0244898 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0489796 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 k( 25) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0244898 k( 26) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0244898 k( 27) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0244898 k( 28) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0244898 k( 29) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0244898 k( 30) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0244898 k( 31) = ( -0.1428571 0.4285714 -0.2000000), wk = 0.0489796 k( 32) = ( -0.1428571 0.4285714 -0.4000000), wk = 0.0489796 Dense grid: 30305 G-vectors FFT dimensions: ( 40, 40, 48) Smooth grid: 20681 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 150, 48) NL pseudopotentials 0.23 Mb ( 75, 204) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 843) G-vector shells 0.00 Mb ( 381) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 150, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.30 Mb ( 204, 2, 48) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 39.99675, renormalised to 40.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 26.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 6.2 secs total energy = -267.37864902 Ry Harris-Foulkes estimate = -267.85422617 Ry estimated scf accuracy < 0.58130302 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 4.0 total cpu time spent up to now is 10.5 secs total energy = -266.56201346 Ry Harris-Foulkes estimate = -270.68027227 Ry estimated scf accuracy < 29.93554588 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 4.4 total cpu time spent up to now is 14.9 secs total energy = -267.12672555 Ry Harris-Foulkes estimate = -268.63591475 Ry estimated scf accuracy < 22.88585693 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 3.8 total cpu time spent up to now is 18.6 secs total energy = -267.65080841 Ry Harris-Foulkes estimate = -267.91146718 Ry estimated scf accuracy < 2.09223447 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 2.5 total cpu time spent up to now is 21.4 secs total energy = -267.75271839 Ry Harris-Foulkes estimate = -267.84636563 Ry estimated scf accuracy < 1.22981077 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 1.0 total cpu time spent up to now is 23.6 secs total energy = -267.79344311 Ry Harris-Foulkes estimate = -267.81976264 Ry estimated scf accuracy < 0.43512892 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 25.7 secs total energy = -267.80965047 Ry Harris-Foulkes estimate = -267.81037641 Ry estimated scf accuracy < 0.04554613 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 1.2 total cpu time spent up to now is 27.9 secs total energy = -267.81015702 Ry Harris-Foulkes estimate = -267.81082113 Ry estimated scf accuracy < 0.02456703 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-05, avg # of iterations = 1.3 total cpu time spent up to now is 30.2 secs total energy = -267.81084679 Ry Harris-Foulkes estimate = -267.81099408 Ry estimated scf accuracy < 0.00217444 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-06, avg # of iterations = 4.5 total cpu time spent up to now is 34.4 secs total energy = -267.81191568 Ry Harris-Foulkes estimate = -267.81212157 Ry estimated scf accuracy < 0.00657560 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-06, avg # of iterations = 1.0 total cpu time spent up to now is 36.5 secs total energy = -267.81187399 Ry Harris-Foulkes estimate = -267.81196296 Ry estimated scf accuracy < 0.00154653 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-06, avg # of iterations = 1.0 total cpu time spent up to now is 38.7 secs total energy = -267.81186216 Ry Harris-Foulkes estimate = -267.81190200 Ry estimated scf accuracy < 0.00072513 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 1.0 total cpu time spent up to now is 40.8 secs total energy = -267.81187661 Ry Harris-Foulkes estimate = -267.81188243 Ry estimated scf accuracy < 0.00004493 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 4.0 total cpu time spent up to now is 44.8 secs total energy = -267.81189481 Ry Harris-Foulkes estimate = -267.81190094 Ry estimated scf accuracy < 0.00005636 Ry iteration # 15 ecut= 46.00 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 47.0 secs total energy = -267.81189543 Ry Harris-Foulkes estimate = -267.81189661 Ry estimated scf accuracy < 0.00000534 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.4 total cpu time spent up to now is 50.3 secs total energy = -267.81189683 Ry Harris-Foulkes estimate = -267.81189709 Ry estimated scf accuracy < 0.00000274 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 1.0 total cpu time spent up to now is 52.5 secs total energy = -267.81189681 Ry Harris-Foulkes estimate = -267.81189691 Ry estimated scf accuracy < 0.00000063 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 54.9 secs total energy = -267.81189684 Ry Harris-Foulkes estimate = -267.81189686 Ry estimated scf accuracy < 0.00000006 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 4.0 total cpu time spent up to now is 59.0 secs total energy = -267.81189687 Ry Harris-Foulkes estimate = -267.81189688 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 1.5 total cpu time spent up to now is 61.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2583 PWs) bands (ev): 0.9280 0.9280 4.9607 4.9607 6.8907 6.8907 8.1787 8.1787 8.1903 8.1903 9.5141 9.5141 9.5450 9.5450 9.5499 9.5499 9.6288 9.6288 9.6412 9.6412 10.1117 10.1117 10.1151 10.1151 11.6993 11.6993 11.7656 11.7656 11.8469 11.8469 12.1666 12.1666 12.1667 12.1667 12.3114 12.3114 12.4337 12.4337 12.4637 12.4637 13.0646 13.0646 13.0913 13.0913 13.8174 13.8174 14.9630 14.9630 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 0.9378 0.9378 0.0019 0.0019 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1594 ( 2565 PWs) bands (ev): 1.1494 1.1494 4.1602 4.1602 7.5528 7.5528 8.2286 8.2286 8.2401 8.2401 9.1142 9.1142 9.1318 9.1318 9.6358 9.6358 9.9773 9.9773 9.9974 9.9974 10.1373 10.1373 10.1410 10.1410 11.6718 11.6718 11.7842 11.7842 11.8382 11.8382 12.1974 12.1974 12.2025 12.2025 12.3337 12.3337 12.4232 12.4232 12.4558 12.4558 12.9708 12.9708 12.9837 12.9837 14.1476 14.1476 14.8110 14.8110 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 0.7449 0.7449 0.0040 0.0040 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3187 ( 2576 PWs) bands (ev): 1.7657 1.7657 2.9646 2.9646 8.3689 8.3689 8.3791 8.3791 8.4289 8.4289 8.7422 8.7422 8.7570 8.7570 9.6164 9.6164 10.1825 10.1825 10.1903 10.1903 10.1933 10.1933 10.2049 10.2049 11.5431 11.5431 11.9324 11.9324 12.0119 12.0119 12.0264 12.0264 12.2420 12.2420 12.2452 12.2452 12.4052 12.4052 12.4323 12.4323 12.7568 12.7568 12.7726 12.7726 14.3769 14.3769 15.3945 15.3945 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 0.9996 0.9996 0.9995 0.9995 0.0150 0.0150 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2577 PWs) bands (ev): 1.1654 1.1654 4.9470 4.9470 7.0684 7.0684 8.1446 8.1446 8.3145 8.3145 8.8371 8.8371 9.5357 9.5357 9.5729 9.5729 9.7835 9.7835 9.8952 9.8952 10.0160 10.0160 10.1264 10.1264 11.6183 11.6183 11.6957 11.6957 11.7626 11.7626 12.0841 12.0841 12.1165 12.1165 12.3275 12.3275 12.3455 12.3455 12.4085 12.4085 13.0245 13.0245 13.0502 13.0502 13.7063 13.7063 14.2056 14.2056 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 0.8217 0.8217 0.5516 0.5516 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1594 ( 2573 PWs) bands (ev): 1.3833 1.3833 4.2778 4.2778 7.3310 7.3310 8.3940 8.3940 8.4200 8.4200 8.7993 8.7993 9.1048 9.1048 9.4672 9.4672 9.9908 9.9908 10.1408 10.1408 10.1576 10.1576 10.1905 10.1905 11.5719 11.5719 11.5918 11.5918 11.7382 11.7382 12.0762 12.0762 12.1908 12.1908 12.3385 12.3385 12.3518 12.3518 12.4334 12.4334 12.8737 12.8737 12.9686 12.9686 14.0665 14.0665 14.1692 14.1692 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 0.6719 0.6719 0.4365 0.4365 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3187 ( 2572 PWs) bands (ev): 1.9871 1.9871 3.1606 3.1606 7.7599 7.7599 8.4002 8.4002 8.5270 8.5270 8.7861 8.7861 8.8524 8.8524 9.5076 9.5076 10.1928 10.1928 10.2090 10.2090 10.3022 10.3022 10.3241 10.3241 11.4998 11.4998 11.6976 11.6976 11.8007 11.8007 11.9133 11.9133 12.2231 12.2231 12.2998 12.2998 12.3246 12.3246 12.3502 12.3502 12.6492 12.6492 12.7331 12.7331 14.2236 14.2236 14.8024 14.8024 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 0.9999 0.9999 0.9726 0.9726 0.8507 0.8507 0.4656 0.4656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2560 PWs) bands (ev): 1.8474 1.8474 4.7836 4.7836 7.4166 7.4166 7.5729 7.5729 8.5250 8.5250 8.6745 8.6745 9.4227 9.4227 9.6091 9.6091 9.7667 9.7667 10.0988 10.0988 10.1644 10.1644 10.3162 10.3162 11.3921 11.3921 11.4797 11.4797 11.5353 11.5353 11.7556 11.7556 11.9392 11.9392 12.1992 12.1992 12.2226 12.2226 12.2945 12.2945 12.8539 12.8539 13.0175 13.0175 13.0398 13.0398 13.2582 13.2582 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 0.9999 0.9999 0.9812 0.9812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1594 ( 2570 PWs) bands (ev): 2.0537 2.0537 4.4814 4.4814 6.8858 6.8858 7.8932 7.8932 8.7775 8.7775 8.8508 8.8508 9.2150 9.2150 9.2577 9.2577 9.8336 9.8336 10.1830 10.1830 10.4568 10.4568 10.5139 10.5139 11.2778 11.2778 11.3081 11.3081 11.4777 11.4777 11.6943 11.6943 11.8483 11.8483 12.1953 12.1953 12.3231 12.3231 12.4327 12.4327 12.6381 12.6381 12.8050 12.8050 13.2069 13.2069 13.6119 13.6119 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 0.8642 0.8642 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3187 ( 2566 PWs) bands (ev): 2.6152 2.6152 3.6803 3.6803 6.9037 6.9037 7.6538 7.6538 8.7985 8.7985 8.9141 8.9141 9.0545 9.0545 9.4616 9.4616 10.0953 10.0953 10.2645 10.2645 10.5109 10.5109 10.5399 10.5399 11.2114 11.2114 11.3490 11.3490 11.4957 11.4957 11.6048 11.6048 11.9878 11.9878 12.1493 12.1493 12.1913 12.1913 12.3670 12.3670 12.4689 12.4689 12.5200 12.5200 13.3981 13.3981 13.7293 13.7293 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 0.2023 0.2023 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2594 PWs) bands (ev): 2.8300 2.8300 4.1738 4.1738 6.6132 6.6132 8.2478 8.2478 8.8801 8.8801 9.0620 9.0620 9.1566 9.1566 9.5213 9.5213 9.5583 9.5583 10.2540 10.2540 10.3996 10.3996 10.5697 10.5697 11.1467 11.1467 11.2309 11.2309 11.2818 11.2818 11.4387 11.4387 11.7053 11.7053 11.8876 11.8876 12.0958 12.0958 12.2988 12.2988 12.4080 12.4080 12.4729 12.4729 13.0276 13.0276 13.0394 13.0394 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 0.9745 0.9745 0.0122 0.0122 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1594 ( 2575 PWs) bands (ev): 3.0110 3.0110 4.2256 4.2256 6.4036 6.4036 7.5976 7.5976 8.6708 8.6708 9.1935 9.1935 9.3623 9.3623 9.4885 9.4885 9.7235 9.7235 10.2326 10.2326 10.6828 10.6828 10.7412 10.7412 10.9627 10.9627 11.0208 11.0208 11.2657 11.2657 11.4622 11.4622 11.5398 11.5398 12.0343 12.0343 12.1822 12.1822 12.3381 12.3381 12.3749 12.3749 12.4232 12.4232 13.0130 13.0130 13.0944 13.0944 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 0.6791 0.6791 0.1237 0.1237 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3187 ( 2566 PWs) bands (ev): 3.4722 3.4722 4.1391 4.1391 6.1366 6.1366 6.7989 6.7989 8.7643 8.7643 8.9995 8.9995 9.4499 9.4499 9.4848 9.4848 10.0383 10.0383 10.3424 10.3424 10.5242 10.5242 10.6843 10.6843 10.9134 10.9134 11.1444 11.1444 11.2525 11.2525 11.6341 11.6341 11.6847 11.6847 11.8698 11.8698 12.1489 12.1489 12.2272 12.2272 12.3516 12.3516 12.4196 12.4196 12.8676 12.8676 13.0614 13.0614 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 0.9999 0.9999 0.4397 0.4397 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2584 PWs) bands (ev): 1.6256 1.6256 4.8681 4.8681 7.4072 7.4072 8.0299 8.0299 8.0776 8.0776 8.5686 8.5686 9.3830 9.3830 9.7169 9.7169 9.8504 9.8504 10.0072 10.0072 10.0966 10.0966 10.2436 10.2436 11.4919 11.4919 11.5334 11.5334 11.5633 11.5633 11.9197 11.9197 12.0259 12.0259 12.2427 12.2427 12.2812 12.2812 12.2925 12.2925 12.9702 12.9702 13.0333 13.0333 13.2776 13.2776 13.3733 13.3733 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 0.9996 0.9996 0.9928 0.9928 0.9837 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1594 ( 2573 PWs) bands (ev): 1.8362 1.8362 4.4462 4.4462 7.0978 7.0978 8.0763 8.0763 8.5369 8.5369 8.6518 8.6518 9.2555 9.2555 9.4140 9.4140 9.9496 9.9496 10.1394 10.1394 10.2290 10.2290 10.4625 10.4625 11.2788 11.2788 11.4884 11.4884 11.6329 11.6329 11.8050 11.8050 12.0930 12.0930 12.2242 12.2242 12.2873 12.2873 12.3529 12.3529 12.7417 12.7417 12.8717 12.8717 13.4867 13.4867 13.6354 13.6354 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 0.9999 0.9999 0.9888 0.9888 0.4160 0.4160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3187 ( 2559 PWs) bands (ev): 2.4131 2.4131 3.5208 3.5208 7.2614 7.2614 7.8056 7.8056 8.5778 8.5778 8.9517 8.9517 9.0707 9.0707 9.4143 9.4143 10.1345 10.1345 10.2907 10.2907 10.3369 10.3369 10.5492 10.5492 11.2028 11.2028 11.5202 11.5202 11.6377 11.6377 11.7591 11.7591 12.1069 12.1069 12.1616 12.1616 12.1862 12.1862 12.3319 12.3319 12.4742 12.4742 12.6212 12.6212 13.8035 13.8035 14.1008 14.1008 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 0.7691 0.7691 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2561 PWs) bands (ev): 2.4718 2.4718 4.5290 4.5290 7.0103 7.0103 8.0171 8.0171 8.1066 8.1066 8.7652 8.7652 9.3011 9.3011 9.8315 9.8315 9.9138 9.9138 10.1451 10.1451 10.2890 10.2890 10.4849 10.4849 11.1746 11.1746 11.2379 11.2379 11.3824 11.3824 11.6522 11.6522 11.7996 11.7996 12.0331 12.0331 12.1667 12.1667 12.2724 12.2724 12.4784 12.4784 12.5527 12.5527 12.9041 12.9041 13.1044 13.1044 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 0.9962 0.9962 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1594 ( 2565 PWs) bands (ev): 2.6646 2.6646 4.4619 4.4619 6.7827 6.7827 7.4464 7.4464 8.5167 8.5167 8.7943 8.7943 9.2595 9.2595 9.5047 9.5047 10.0473 10.0473 10.2333 10.2333 10.5284 10.5284 10.6525 10.6525 10.9889 10.9889 11.1587 11.1587 11.3655 11.3655 11.5609 11.5609 11.7167 11.7167 12.1374 12.1374 12.1810 12.1810 12.3354 12.3354 12.4451 12.4451 12.5675 12.5675 13.0110 13.0110 13.1812 13.1812 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 0.7207 0.7207 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3187 ( 2569 PWs) bands (ev): 3.1741 3.1741 4.0552 4.0552 6.5599 6.5599 7.1573 7.1573 8.3912 8.3912 8.7799 8.7799 9.2519 9.2519 9.5180 9.5180 10.1630 10.1630 10.3406 10.3406 10.5773 10.5773 10.6427 10.6427 10.8784 10.8784 11.2428 11.2428 11.3822 11.3822 11.5785 11.5785 11.8351 11.8351 12.0140 12.0140 12.1719 12.1719 12.2817 12.2817 12.3466 12.3466 12.4018 12.4018 13.1936 13.1936 13.3087 13.3087 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 0.9926 0.9926 0.5305 0.5305 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2576 PWs) bands (ev): 3.2766 3.2766 3.9417 3.9417 6.5296 6.5296 8.3123 8.3123 8.6067 8.6067 8.7274 8.7274 8.9432 8.9432 9.8232 9.8232 10.0284 10.0284 10.1713 10.1713 10.3847 10.3847 10.7077 10.7077 11.1357 11.1357 11.2086 11.2086 11.2469 11.2469 11.3366 11.3366 11.7143 11.7143 11.7296 11.7296 12.0878 12.0878 12.2380 12.2380 12.3334 12.3334 12.3887 12.3887 12.7923 12.7923 13.1614 13.1614 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 0.9997 0.9997 0.7500 0.7500 0.0490 0.0490 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1594 ( 2575 PWs) bands (ev): 3.4358 3.4358 4.0542 4.0542 6.4260 6.4260 7.6890 7.6890 8.0289 8.0289 9.0544 9.0544 9.1992 9.1992 9.7234 9.7234 10.0419 10.0419 10.2802 10.2802 10.5345 10.5345 10.7830 10.7830 11.0000 11.0000 11.0291 11.0291 11.2790 11.2790 11.3849 11.3849 11.6424 11.6424 11.9724 11.9724 12.0896 12.0896 12.2258 12.2258 12.3181 12.3181 12.3947 12.3947 12.8742 12.8742 13.0527 13.0527 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 0.9999 0.9999 0.9019 0.9019 0.0320 0.0320 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3187 ( 2567 PWs) bands (ev): 3.8164 3.8164 4.1946 4.1946 6.1916 6.1916 6.7363 6.7363 8.1397 8.1397 8.7408 8.7408 9.3877 9.3877 9.5646 9.5646 10.2612 10.2612 10.3835 10.3835 10.6011 10.6011 10.6823 10.6823 10.8023 10.8023 11.0655 11.0655 11.2940 11.2940 11.5556 11.5556 11.8010 11.8010 11.9102 11.9102 12.0638 12.0638 12.2844 12.2844 12.3314 12.3314 12.3678 12.3678 12.7186 12.7186 13.0329 13.0329 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 0.9909 0.9909 0.7760 0.7760 0.1930 0.1930 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2574 PWs) bands (ev): 3.3252 3.3252 4.1134 4.1134 6.5136 6.5136 7.8843 7.8843 8.3802 8.3802 8.6938 8.6938 9.2028 9.2028 9.5809 9.5809 10.1894 10.1894 10.3650 10.3650 10.5952 10.5952 10.6446 10.6446 11.0611 11.0611 11.1423 11.1423 11.2767 11.2767 11.4578 11.4578 11.6504 11.6504 11.7832 11.7832 12.1032 12.1032 12.1826 12.1826 12.2945 12.2945 12.3984 12.3984 12.6571 12.6571 13.1519 13.1519 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 0.9812 0.9812 0.0245 0.0245 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1594 ( 2572 PWs) bands (ev): 3.4866 3.4866 4.2000 4.2000 6.6738 6.6738 7.2714 7.2714 7.8984 7.8984 8.8255 8.8255 9.3606 9.3606 9.3921 9.3921 10.2293 10.2293 10.4630 10.4630 10.6287 10.6287 10.6748 10.6748 10.9941 10.9941 11.0945 11.0945 11.2303 11.2303 11.4567 11.4567 11.6708 11.6708 11.8908 11.8908 12.1576 12.1576 12.2423 12.2423 12.2959 12.2959 12.4565 12.4565 12.6687 12.6687 13.0692 13.0692 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 0.9996 0.9996 0.9792 0.9792 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3187 ( 2568 PWs) bands (ev): 3.8738 3.8738 4.2772 4.2772 6.6514 6.6514 6.8237 6.8237 7.4961 7.4961 8.2686 8.2686 9.4094 9.4094 9.5425 9.5425 10.3395 10.3395 10.4602 10.4602 10.6119 10.6119 10.6591 10.6591 10.8851 10.8851 11.0528 11.0528 11.2511 11.2511 11.5701 11.5701 11.7988 11.7988 12.0020 12.0020 12.1396 12.1396 12.2185 12.2185 12.3105 12.3105 12.4678 12.4678 12.7494 12.7494 13.0040 13.0040 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 0.9999 0.9999 0.9415 0.9415 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1594 ( 2573 PWs) bands (ev): 1.3834 1.3834 4.2768 4.2768 7.3609 7.3609 8.3211 8.3211 8.4209 8.4209 8.6833 8.6833 9.3144 9.3144 9.5026 9.5026 9.9638 9.9638 10.0011 10.0011 10.1706 10.1706 10.2593 10.2593 11.4977 11.4977 11.6746 11.6746 11.8164 11.8164 12.0598 12.0598 12.1401 12.1401 12.3034 12.3034 12.3698 12.3698 12.4484 12.4484 12.9118 12.9118 12.9172 12.9172 14.1102 14.1102 14.4266 14.4266 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 0.9645 0.9645 0.1710 0.1710 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3187 ( 2572 PWs) bands (ev): 1.9874 1.9874 3.1600 3.1600 7.8455 7.8455 8.2427 8.2427 8.4273 8.4273 8.8851 8.8851 8.9340 8.9340 9.5368 9.5368 10.1547 10.1547 10.1837 10.1837 10.2605 10.2605 10.3979 10.3979 11.4424 11.4424 11.6859 11.6859 11.9258 11.9258 11.9879 11.9879 12.1384 12.1384 12.2899 12.2899 12.3200 12.3200 12.3357 12.3357 12.6392 12.6392 12.7289 12.7289 14.3158 14.3158 14.8212 14.8212 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 0.9865 0.9865 0.8888 0.8888 0.7159 0.7159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1594 ( 2570 PWs) bands (ev): 2.0541 2.0541 4.4834 4.4834 6.8946 6.8946 7.8091 7.8091 8.6213 8.6213 8.8896 8.8896 9.2475 9.2475 9.6226 9.6226 9.9249 9.9249 10.0590 10.0590 10.2386 10.2386 10.4958 10.4958 11.2154 11.2154 11.4741 11.4741 11.6165 11.6165 11.7140 11.7140 12.0198 12.0198 12.1339 12.1339 12.1997 12.1997 12.3142 12.3142 12.7435 12.7435 12.7858 12.7858 13.1266 13.1266 13.5326 13.5326 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 0.9244 0.9244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3187 ( 2566 PWs) bands (ev): 2.6160 2.6160 3.6793 3.6793 6.9733 6.9733 7.4965 7.4965 8.6589 8.6589 9.1398 9.1398 9.2803 9.2803 9.3108 9.3108 10.0883 10.0883 10.3054 10.3054 10.3385 10.3385 10.6151 10.6151 11.0555 11.0555 11.4751 11.4751 11.5915 11.5915 11.8546 11.8546 11.9091 11.9091 12.0792 12.0792 12.1237 12.1237 12.3142 12.3142 12.4885 12.4885 12.5217 12.5217 13.4412 13.4412 13.6067 13.6067 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 0.9245 0.9245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1594 ( 2575 PWs) bands (ev): 3.0090 3.0090 4.2392 4.2392 6.3495 6.3495 7.6154 7.6154 8.7564 8.7564 9.0087 9.0087 9.3334 9.3334 9.7078 9.7078 9.8987 9.8987 10.1790 10.1790 10.4722 10.4722 10.5482 10.5482 10.9773 10.9773 11.2836 11.2836 11.3397 11.3397 11.4058 11.4058 11.6938 11.6938 12.0255 12.0255 12.1106 12.1106 12.2528 12.2528 12.2955 12.2955 12.4428 12.4428 12.9383 12.9383 13.2054 13.2054 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 0.9991 0.9991 0.9797 0.9797 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3187 ( 2566 PWs) bands (ev): 3.4679 3.4679 4.1519 4.1519 6.1122 6.1122 6.7897 6.7897 8.8743 8.8743 8.9327 8.9327 9.3669 9.3669 9.5900 9.5900 10.0789 10.0789 10.3414 10.3414 10.5296 10.5296 10.5911 10.5911 10.7922 10.7922 11.2639 11.2639 11.3073 11.3073 11.6631 11.6631 11.7825 11.7825 11.8487 11.8487 12.1086 12.1086 12.1825 12.1825 12.3459 12.3459 12.4189 12.4189 12.7425 12.7425 13.1251 13.1251 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 0.5433 0.5433 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1594 ( 2565 PWs) bands (ev): 2.6643 2.6643 4.4693 4.4693 6.7310 6.7310 7.4757 7.4757 8.4460 8.4460 8.8712 8.8712 9.2507 9.2507 9.6308 9.6308 10.1165 10.1165 10.1998 10.1998 10.3476 10.3476 10.5979 10.5979 11.0177 11.0177 11.2127 11.2127 11.4467 11.4467 11.5765 11.5765 11.9025 11.9025 12.0277 12.0277 12.1437 12.1437 12.2794 12.2794 12.4441 12.4441 12.5074 12.5074 12.9239 12.9239 13.1942 13.1942 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 0.9937 0.9937 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.3187 ( 2569 PWs) bands (ev): 3.1733 3.1733 4.0589 4.0589 6.5656 6.5656 7.1133 7.1133 8.3650 8.3650 8.9115 8.9115 9.2754 9.2754 9.4329 9.4329 10.2272 10.2272 10.3531 10.3531 10.4630 10.4630 10.6614 10.6614 10.8434 10.8434 11.2414 11.2414 11.4838 11.4838 11.5940 11.5940 11.9295 11.9295 12.0529 12.0529 12.1005 12.1005 12.1477 12.1477 12.3716 12.3716 12.4320 12.4320 13.0486 13.0486 13.3820 13.3820 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 0.1531 0.1531 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3483 ev ! total energy = -267.81189687 Ry Harris-Foulkes estimate = -267.81189688 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 11.32314289 Ry hartree contribution = 41.65914826 Ry xc contribution = -135.51912477 Ry ewald contribution = -185.27401939 Ry smearing contrib. (-TS) = -0.00104386 Ry convergence has been achieved in 20 iterations Writing output data file Fe2Si.save init_run : 1.44s CPU 1.54s WALL ( 1 calls) electrons : 56.89s CPU 57.83s WALL ( 1 calls) Called by init_run: wfcinit : 1.25s CPU 1.30s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 45.77s CPU 46.52s WALL ( 20 calls) sum_band : 9.56s CPU 9.69s WALL ( 20 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 21 calls) v_h : 0.01s CPU 0.00s WALL ( 21 calls) v_xc : 0.03s CPU 0.04s WALL ( 21 calls) newd : 1.51s CPU 1.53s WALL ( 21 calls) mix_rho : 0.04s CPU 0.03s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 1312 calls) cegterg : 42.96s CPU 43.47s WALL ( 640 calls) Called by sum_band: sum_band:bec : 3.94s CPU 3.95s WALL ( 640 calls) addusdens : 0.46s CPU 0.47s WALL ( 20 calls) Called by *egterg: h_psi : 27.82s CPU 28.23s WALL ( 2141 calls) s_psi : 2.89s CPU 2.86s WALL ( 2141 calls) g_psi : 0.05s CPU 0.05s WALL ( 1469 calls) cdiaghg : 10.28s CPU 10.46s WALL ( 2109 calls) cegterg:over : 1.02s CPU 1.06s WALL ( 1469 calls) cegterg:upda : 0.78s CPU 0.76s WALL ( 1469 calls) cegterg:last : 0.38s CPU 0.37s WALL ( 678 calls) cdiaghg:chol : 0.61s CPU 0.63s WALL ( 2109 calls) cdiaghg:inve : 0.34s CPU 0.36s WALL ( 2109 calls) cdiaghg:para : 0.60s CPU 0.61s WALL ( 4218 calls) Called by h_psi: h_psi:vloc : 21.77s CPU 22.10s WALL ( 2141 calls) h_psi:vnl : 5.99s CPU 6.08s WALL ( 2141 calls) add_vuspsi : 3.40s CPU 3.41s WALL ( 2141 calls) General routines calbec : 3.44s CPU 3.51s WALL ( 2781 calls) fft : 0.12s CPU 0.11s WALL ( 635 calls) ffts : 0.01s CPU 0.02s WALL ( 164 calls) fftw : 24.28s CPU 24.68s WALL ( 392724 calls) interpolate : 0.06s CPU 0.04s WALL ( 164 calls) Parallel routines fft_scatter : 9.18s CPU 9.58s WALL ( 393523 calls) PWSCF : 1m 1.07s CPU 1m 2.94s WALL This run was terminated on: 18:13:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=