Program PWSCF v.5.1.1 starts on 31Jul2015 at 4:29:59 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 11 3 526 354 55 Max 15 12 4 537 369 64 Sum 703 559 163 25477 17417 2889 bravais-lattice index = 14 lattice parameter (alat) = 6.5744 a.u. unit-cell volume = 411.9622 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.574357 celldm(2)= 1.000000 celldm(3)= 1.674044 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 1.674044 ) 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 0.597356 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /home/autes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8370221 ) isym = 3 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8370221 ) isym = 4 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 4) = ( 0 -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 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1493389), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2986779), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1443376 0.1493389), wk = 0.0312500 k( 6) = ( 0.0000000 0.1443376 -0.2986779), wk = 0.0156250 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 0.2886751 0.1493389), wk = 0.0312500 k( 9) = ( 0.0000000 0.2886751 -0.2986779), wk = 0.0156250 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.4330127 0.1493389), wk = 0.0312500 k( 12) = ( 0.0000000 0.4330127 -0.2986779), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0078125 k( 14) = ( 0.0000000 -0.5773503 0.1493389), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5773503 -0.2986779), wk = 0.0078125 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0078125 k( 17) = ( 0.1250000 0.2165064 0.1493389), wk = 0.0156250 k( 18) = ( 0.1250000 0.2165064 -0.2986779), wk = 0.0078125 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0156250 k( 20) = ( 0.1250000 0.3608439 0.1493389), wk = 0.0312500 k( 21) = ( 0.1250000 0.3608439 -0.2986779), wk = 0.0156250 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0156250 k( 23) = ( 0.1250000 0.5051815 0.1493389), wk = 0.0312500 k( 24) = ( 0.1250000 0.5051815 -0.2986779), wk = 0.0156250 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0078125 k( 26) = ( 0.2500000 0.4330127 0.1493389), wk = 0.0156250 k( 27) = ( 0.2500000 0.4330127 -0.2986779), wk = 0.0078125 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0156250 k( 29) = ( 0.2500000 0.5773503 0.1493389), wk = 0.0312500 k( 30) = ( 0.2500000 0.5773503 -0.2986779), wk = 0.0156250 k( 31) = ( -0.1250000 0.0721688 0.0000000), wk = 0.0078125 k( 32) = ( -0.1250000 0.0721688 0.1493389), wk = 0.0156250 k( 33) = ( -0.1250000 0.0721688 -0.2986779), wk = 0.0078125 k( 34) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0078125 k( 35) = ( -0.2500000 0.1443376 0.1493389), wk = 0.0156250 k( 36) = ( -0.2500000 0.1443376 -0.2986779), wk = 0.0078125 k( 37) = ( -0.3750000 0.2165064 0.0000000), wk = 0.0078125 k( 38) = ( -0.3750000 0.2165064 0.1493389), wk = 0.0156250 k( 39) = ( -0.3750000 0.2165064 -0.2986779), wk = 0.0078125 k( 40) = ( 0.5000000 -0.2886751 -0.0000000), wk = 0.0039062 k( 41) = ( 0.5000000 -0.2886751 0.1493389), wk = 0.0078125 k( 42) = ( 0.5000000 -0.2886751 -0.2986779), wk = 0.0039062 k( 43) = ( -0.1250000 0.2165064 -0.0000000), wk = 0.0156250 k( 44) = ( -0.1250000 0.2165064 0.1493389), wk = 0.0312500 k( 45) = ( -0.1250000 0.2165064 -0.2986779), wk = 0.0156250 k( 46) = ( -0.2500000 0.2886751 -0.0000000), wk = 0.0156250 k( 47) = ( 0.3750000 0.0721688 -0.0000000), wk = 0.0156250 k( 48) = ( -0.2500000 0.2886751 0.1493389), wk = 0.0312500 k( 49) = ( 0.3750000 0.0721688 0.1493389), wk = 0.0312500 k( 50) = ( -0.2500000 0.2886751 -0.2986779), wk = 0.0156250 k( 51) = ( 0.3750000 0.0721688 -0.2986779), wk = 0.0156250 k( 52) = ( -0.3750000 0.3608439 -0.0000000), wk = 0.0156250 k( 53) = ( 0.5000000 0.1443376 -0.0000000), wk = 0.0156250 k( 54) = ( -0.3750000 0.3608439 0.1493389), wk = 0.0312500 k( 55) = ( 0.5000000 0.1443376 0.1493389), wk = 0.0312500 k( 56) = ( -0.3750000 0.3608439 -0.2986779), wk = 0.0156250 k( 57) = ( 0.5000000 0.1443376 -0.2986779), wk = 0.0156250 k( 58) = ( -0.2500000 0.4330127 -0.0000000), wk = 0.0156250 k( 59) = ( -0.2500000 0.4330127 0.1493389), wk = 0.0312500 k( 60) = ( -0.2500000 0.4330127 -0.2986779), wk = 0.0156250 k( 61) = ( -0.3750000 0.5051815 -0.0000000), wk = 0.0078125 k( 62) = ( -0.3750000 0.5051815 0.1493389), wk = 0.0156250 k( 63) = ( -0.3750000 0.5051815 -0.2986779), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0312500 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0078125 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0156250 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0078125 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0156250 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0312500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0156250 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0156250 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0312500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0156250 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0078125 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0078125 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0156250 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0312500 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0156250 k( 31) = ( -0.1250000 0.1250000 0.0000000), wk = 0.0078125 k( 32) = ( -0.1250000 0.1250000 0.2500000), wk = 0.0156250 k( 33) = ( -0.1250000 0.1250000 -0.5000000), wk = 0.0078125 k( 34) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0078125 k( 35) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 36) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0078125 k( 37) = ( -0.3750000 0.3750000 0.0000000), wk = 0.0078125 k( 38) = ( -0.3750000 0.3750000 0.2500000), wk = 0.0156250 k( 39) = ( -0.3750000 0.3750000 -0.5000000), wk = 0.0078125 k( 40) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0039062 k( 41) = ( 0.5000000 -0.5000000 0.2500000), wk = 0.0078125 k( 42) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 k( 43) = ( -0.1250000 0.2500000 0.0000000), wk = 0.0156250 k( 44) = ( -0.1250000 0.2500000 0.2500000), wk = 0.0312500 k( 45) = ( -0.1250000 0.2500000 -0.5000000), wk = 0.0156250 k( 46) = ( -0.2500000 0.3750000 0.0000000), wk = 0.0156250 k( 47) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0156250 k( 48) = ( -0.2500000 0.3750000 0.2500000), wk = 0.0312500 k( 49) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0312500 k( 50) = ( -0.2500000 0.3750000 -0.5000000), wk = 0.0156250 k( 51) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0156250 k( 52) = ( -0.3750000 0.5000000 0.0000000), wk = 0.0156250 k( 53) = ( 0.5000000 -0.1250000 -0.0000000), wk = 0.0156250 k( 54) = ( -0.3750000 0.5000000 0.2500000), wk = 0.0312500 k( 55) = ( 0.5000000 -0.1250000 0.2500000), wk = 0.0312500 k( 56) = ( -0.3750000 0.5000000 -0.5000000), wk = 0.0156250 k( 57) = ( 0.5000000 -0.1250000 -0.5000000), wk = 0.0156250 k( 58) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0156250 k( 59) = ( -0.2500000 0.5000000 0.2500000), wk = 0.0312500 k( 60) = ( -0.2500000 0.5000000 -0.5000000), wk = 0.0156250 k( 61) = ( -0.3750000 0.6250000 0.0000000), wk = 0.0078125 k( 62) = ( -0.3750000 0.6250000 0.2500000), wk = 0.0156250 k( 63) = ( -0.3750000 0.6250000 -0.5000000), wk = 0.0078125 Dense grid: 25477 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 17417 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 104, 36) NL pseudopotentials 0.11 Mb ( 52, 136) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 528) G-vector shells 0.00 Mb ( 261) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 104, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 27.99886, renormalised to 28.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 53.1 secs per-process dynamical memory: 31.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 3.4 total cpu time spent up to now is 72.4 secs total energy = -164.32456037 Ry Harris-Foulkes estimate = -164.32957166 Ry estimated scf accuracy < 0.05270109 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 78.0 secs total energy = -164.32338291 Ry Harris-Foulkes estimate = -164.32540362 Ry estimated scf accuracy < 0.02264761 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 83.3 secs total energy = -164.32418589 Ry Harris-Foulkes estimate = -164.32429893 Ry estimated scf accuracy < 0.00170798 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-06, avg # of iterations = 1.7 total cpu time spent up to now is 88.8 secs total energy = -164.32425729 Ry Harris-Foulkes estimate = -164.32437121 Ry estimated scf accuracy < 0.00045636 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 2.4 total cpu time spent up to now is 95.2 secs total energy = -164.32432210 Ry Harris-Foulkes estimate = -164.32434628 Ry estimated scf accuracy < 0.00008442 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 2.0 total cpu time spent up to now is 101.0 secs total energy = -164.32433227 Ry Harris-Foulkes estimate = -164.32433334 Ry estimated scf accuracy < 0.00000473 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.2 total cpu time spent up to now is 109.7 secs total energy = -164.32433355 Ry Harris-Foulkes estimate = -164.32433379 Ry estimated scf accuracy < 0.00000093 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 116.0 secs total energy = -164.32433369 Ry Harris-Foulkes estimate = -164.32433369 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 122.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2165 PWs) bands (ev): -5.4865 -5.4865 -3.9620 -3.9620 2.4857 2.4857 5.6222 5.6222 5.6858 5.6858 7.3821 7.3821 7.7393 7.7393 7.8881 7.8881 8.0357 8.0357 8.3152 8.3152 8.3710 8.3710 8.4881 8.4881 8.5455 8.5455 9.3356 9.3356 9.3744 9.3744 9.9806 9.9806 11.6819 11.6819 11.7065 11.7065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1493 ( 2154 PWs) bands (ev): -5.3130 -5.3130 -4.2573 -4.2573 3.1107 3.1107 5.7604 5.7604 5.8578 5.8578 6.4524 6.4524 7.0671 7.0671 7.1483 7.1483 8.2553 8.2553 8.4234 8.4234 8.4796 8.4796 8.8538 8.8538 8.9173 8.9173 9.5385 9.5385 9.6730 9.6730 9.7553 9.7553 11.4066 11.4066 11.4214 11.4214 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 0.3804 0.3804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2987 ( 2172 PWs) bands (ev): -4.8412 -4.8412 -4.8412 -4.8412 4.6216 4.6216 4.6216 4.6216 6.3152 6.3152 6.3152 6.3152 6.3641 6.3641 6.3641 6.3641 8.6405 8.6405 8.6405 8.6405 8.6942 8.6942 8.6942 8.6942 8.9156 8.9156 8.9156 8.9156 10.6441 10.6441 10.6441 10.6441 10.6575 10.6575 10.6575 10.6575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2145 PWs) bands (ev): -5.3209 -5.3207 -3.8951 -3.8946 2.7034 2.7041 5.4124 5.4137 5.6394 5.6408 6.5360 6.5476 7.1378 7.1652 7.2964 7.3079 7.6736 7.6840 8.4792 8.5111 8.6222 8.6325 8.8136 8.8295 9.1382 9.1557 9.3143 9.3221 9.5893 9.6013 9.9525 9.9709 11.1013 11.1063 11.5408 11.5447 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 0.0144 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1493 ( 2151 PWs) bands (ev): -5.1555 -5.1553 -4.1650 -4.1646 3.2510 3.2518 5.5691 5.5738 5.7584 5.7626 5.9703 5.9738 6.6520 6.6632 6.8905 6.9076 8.1668 8.1787 8.5078 8.5235 8.7365 8.7574 8.8747 8.9068 9.0114 9.0570 9.5291 9.5514 9.6106 9.6150 9.8003 9.8162 10.9146 10.9224 11.2987 11.3038 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 0.5506 0.1917 0.0031 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2987 ( 2166 PWs) bands (ev): -4.7090 -4.7090 -4.7086 -4.7086 4.5366 4.5366 4.5380 4.5380 6.0399 6.0399 6.0563 6.0563 6.2768 6.2768 6.2956 6.2956 8.5626 8.5626 8.5819 8.5819 8.7002 8.7002 8.7353 8.7353 9.0843 9.0843 9.1027 9.1027 10.2430 10.2430 10.2567 10.2567 10.6469 10.6469 10.6671 10.6671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2156 PWs) bands (ev): -4.8644 -4.8639 -3.7356 -3.7347 3.3179 3.3188 4.6076 4.6085 5.0520 5.0558 5.6145 5.6178 6.3329 6.3388 6.7044 6.7111 7.6329 7.6386 8.6888 8.7131 8.8398 8.8781 8.9474 8.9911 9.2347 9.2678 9.3493 9.3875 9.8602 9.8879 10.3106 10.3284 10.5154 10.5244 11.4248 11.4287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1493 ( 2174 PWs) bands (ev): -4.7251 -4.7247 -3.9344 -3.9337 3.5448 3.5456 4.5979 4.5987 5.0800 5.0835 5.7355 5.7446 6.1912 6.2022 6.4973 6.5105 7.8870 7.8949 8.6698 8.6898 8.7340 8.7582 8.9788 9.0150 9.2442 9.2847 9.6472 9.6502 9.7605 9.7910 9.9606 9.9733 10.4744 10.4945 11.1512 11.1566 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2987 ( 2174 PWs) bands (ev): -4.3585 -4.3585 -4.3579 -4.3579 4.0671 4.0671 4.0683 4.0683 5.6868 5.6868 5.6994 5.6994 6.1018 6.1018 6.1192 6.1192 8.3330 8.3330 8.3476 8.3476 8.8349 8.8349 8.8637 8.8637 9.3594 9.3594 9.3850 9.3850 10.0071 10.0071 10.0247 10.0247 10.5190 10.5190 10.5421 10.5421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2168 PWs) bands (ev): -4.2617 -4.2611 -3.6169 -3.6161 3.2639 3.2656 4.1806 4.1861 4.4062 4.4102 5.5201 5.5287 5.7213 5.7235 6.3606 6.3673 7.5330 7.5356 8.7776 8.7840 8.8541 8.8875 9.1612 9.1954 9.2659 9.2976 9.3151 9.3449 9.6479 9.6635 9.9674 9.9784 11.0448 11.0484 11.5384 11.5387 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1493 ( 2171 PWs) bands (ev): -4.1721 -4.1715 -3.7160 -3.7153 3.1976 3.1985 3.7451 3.7467 4.9724 4.9775 5.6387 5.6525 5.7717 5.7802 6.2019 6.2072 7.7484 7.7532 8.6244 8.6383 8.9395 8.9579 9.1894 9.2168 9.2704 9.3081 9.4914 9.5306 9.5795 9.5990 10.0759 10.0872 10.9674 10.9710 11.0906 11.0924 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 0.9513 0.5218 0.0291 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2987 ( 2164 PWs) bands (ev): -3.9489 -3.9489 -3.9481 -3.9481 3.3215 3.3215 3.3227 3.3227 5.5783 5.5783 5.5890 5.5890 5.9086 5.9086 5.9218 5.9218 8.2294 8.2294 8.2392 8.2392 9.0807 9.0807 9.1132 9.1132 9.3419 9.3419 9.3785 9.3785 10.2445 10.2445 10.2622 10.2622 10.4416 10.4416 10.4560 10.4560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2196 PWs) bands (ev): -3.8449 -3.8449 -3.6895 -3.6895 2.6939 2.6939 4.1731 4.1731 5.0001 5.0001 5.0347 5.0347 5.5628 5.5628 6.2647 6.2647 7.4647 7.4647 8.6863 8.6863 8.9044 8.9044 9.1974 9.1974 9.2777 9.2777 9.3734 9.3734 9.5184 9.5184 9.9520 9.9520 11.1025 11.1025 11.6147 11.6147 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 0.7292 0.7292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1493 ( 2174 PWs) bands (ev): -3.8165 -3.8159 -3.7058 -3.7051 2.7188 2.7188 3.5808 3.5818 5.2110 5.2180 5.4662 5.4667 5.6293 5.6362 6.1095 6.1117 7.7066 7.7105 8.6040 8.6209 9.1799 9.1807 9.2250 9.2259 9.2999 9.3026 9.3610 9.3852 9.4838 9.4886 10.1579 10.1587 11.0513 11.0534 11.1318 11.1339 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 0.9716 0.9599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2987 ( 2164 PWs) bands (ev): -3.7549 -3.7549 -3.7539 -3.7539 2.9670 2.9670 2.9677 2.9677 5.5534 5.5534 5.5610 5.5610 5.8264 5.8264 5.8348 5.8348 8.2364 8.2364 8.2449 8.2449 9.2631 9.2631 9.2678 9.2678 9.3547 9.3547 9.3601 9.3601 10.0763 10.0763 10.0839 10.0839 10.7511 10.7511 10.7537 10.7537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2149 PWs) bands (ev): -5.0095 -5.0090 -3.7796 -3.7794 3.1184 3.1194 5.0263 5.0293 5.3672 5.3749 5.6043 5.6055 6.5278 6.5380 6.5618 6.5735 7.7854 7.7891 8.6080 8.6426 8.8790 8.9047 8.9605 8.9708 9.1558 9.1948 9.4165 9.4322 9.9091 9.9336 10.2290 10.2335 10.7525 10.7590 11.0490 11.0537 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 0.9998 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1493 ( 2168 PWs) bands (ev): -4.8610 -4.8607 -4.0017 -4.0016 3.4811 3.4822 5.0464 5.0501 5.2478 5.2513 5.6905 5.6924 6.3339 6.3378 6.4068 6.4174 8.1549 8.1639 8.4269 8.4457 8.7833 8.7920 8.9690 8.9769 9.2558 9.2819 9.6685 9.6741 9.8144 9.8214 9.8489 9.8560 10.5384 10.5470 11.0413 11.0432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2987 ( 2176 PWs) bands (ev): -4.4668 -4.4668 -4.4660 -4.4660 4.2761 4.2761 4.2772 4.2772 5.7604 5.7604 5.7790 5.7790 6.0737 6.0737 6.1019 6.1019 8.4648 8.4648 8.5129 8.5129 8.6980 8.6980 8.7403 8.7403 9.3374 9.3374 9.3623 9.3623 9.9003 9.9003 9.9508 9.9508 10.6053 10.6053 10.6453 10.6453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2174 PWs) bands (ev): -4.4754 -4.4746 -3.6295 -3.6292 3.8529 3.8584 3.9451 3.9494 4.5509 4.5551 5.3902 5.3917 5.8869 5.9046 6.0127 6.0384 7.8930 7.9055 8.7494 8.7871 8.8806 8.9035 9.1359 9.1647 9.2539 9.2827 9.3483 9.3803 9.7592 9.7679 10.2525 10.2681 10.8716 10.8780 10.9473 10.9598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1493 ( 2168 PWs) bands (ev): -4.3641 -4.3635 -3.7679 -3.7677 3.6278 3.6286 3.9610 3.9623 4.9591 4.9618 5.4764 5.4824 5.8774 5.9004 5.9172 5.9451 8.0728 8.0859 8.5716 8.5950 8.7808 8.7872 9.1183 9.1279 9.2990 9.3177 9.5534 9.5687 9.7008 9.7169 10.1766 10.1865 10.5077 10.5114 11.0608 11.0635 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 0.1705 0.0623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2987 ( 2172 PWs) bands (ev): -4.0802 -4.0802 -4.0785 -4.0785 3.6986 3.6986 3.7003 3.7003 5.5508 5.5508 5.5686 5.5686 5.7606 5.7606 5.7794 5.7794 8.3585 8.3585 8.3840 8.3840 8.8640 8.8640 8.8854 8.8854 9.3793 9.3793 9.4096 9.4096 9.9147 9.9147 9.9509 9.9509 10.6619 10.6619 10.6885 10.6885 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2178 PWs) bands (ev): -3.9357 -3.9346 -3.6030 -3.6026 2.9511 2.9520 4.2215 4.2236 4.6954 4.6968 5.3384 5.3539 5.3621 5.3643 5.6321 5.6578 7.9391 7.9629 8.7378 8.7709 8.8909 8.9142 9.1721 9.2008 9.2663 9.2771 9.3996 9.4003 9.5256 9.5363 10.0795 10.0941 10.9669 10.9812 11.0253 11.0451 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 0.9999 0.9999 0.6122 0.4185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1493 ( 2173 PWs) bands (ev): -3.8841 -3.8832 -3.6479 -3.6477 2.9746 2.9753 3.7042 3.7056 5.0525 5.0583 5.4028 5.4126 5.4852 5.5001 5.6547 5.6761 8.0433 8.0630 8.6340 8.6551 8.9388 8.9620 9.2399 9.2551 9.3222 9.3285 9.3956 9.4220 9.4900 9.5070 10.3082 10.3251 10.5286 10.5391 11.2074 11.2121 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 0.9997 0.9560 0.8608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2987 ( 2176 PWs) bands (ev): -3.7638 -3.7638 -3.7612 -3.7612 3.1865 3.1865 3.1900 3.1900 5.3299 5.3299 5.3522 5.3522 5.6447 5.6447 5.6563 5.6563 8.3517 8.3517 8.3703 8.3703 9.1128 9.1128 9.1389 9.1389 9.3314 9.3314 9.3380 9.3380 9.8709 9.8709 9.8903 9.8903 10.9880 10.9880 10.9972 10.9972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2159 PWs) bands (ev): -3.9927 -3.9915 -3.5495 -3.5494 3.3738 3.3754 4.1969 4.2020 4.5674 4.5718 4.7390 4.7416 5.5018 5.5042 5.5423 5.5436 8.2404 8.2523 8.7681 8.7947 8.8812 8.8844 9.1619 9.1992 9.2602 9.2720 9.4436 9.4507 9.5959 9.6032 10.3837 10.3861 10.4479 10.4524 10.8093 10.8107 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 0.9985 0.9974 0.0090 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1493 ( 2175 PWs) bands (ev): -3.9279 -3.9269 -3.6139 -3.6139 3.4150 3.4164 3.7667 3.7683 4.7072 4.7094 5.0956 5.0957 5.3631 5.3677 5.6323 5.6348 8.3742 8.3863 8.5826 8.5998 8.8078 8.8241 9.2412 9.2511 9.3258 9.3267 9.4061 9.4173 9.5236 9.5348 10.1056 10.1119 10.5743 10.5793 11.2066 11.2102 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 0.9999 0.9998 0.6461 0.4458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2987 ( 2174 PWs) bands (ev): -3.7723 -3.7723 -3.7688 -3.7688 3.5002 3.5002 3.5042 3.5042 4.8903 4.8903 4.9121 4.9121 5.6143 5.6143 5.6197 5.6197 8.4960 8.4960 8.5155 8.5155 8.9505 8.9505 8.9685 8.9685 9.3111 9.3111 9.3356 9.3356 9.7681 9.7681 9.7929 9.7929 11.1010 11.1010 11.1167 11.1167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2183 PWs) bands (ev): -3.6917 -3.6907 -3.5902 -3.5895 3.0831 3.0834 4.1807 4.1812 4.3925 4.3955 5.0780 5.0860 5.2250 5.2299 5.3370 5.3401 8.3945 8.4253 8.7969 8.8641 8.8836 8.9170 9.0683 9.0788 9.1680 9.1840 9.3679 9.3841 9.7486 9.7532 10.2836 10.3016 10.4586 10.4721 10.5221 10.5301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1493 ( 2185 PWs) bands (ev): -3.6729 -3.6717 -3.6007 -3.5998 3.2186 3.2192 3.9028 3.9033 4.2770 4.2791 4.9750 4.9769 5.3875 5.3921 5.4585 5.4609 8.4607 8.4911 8.7105 8.7477 8.8347 8.8574 9.1629 9.1937 9.2456 9.2619 9.3270 9.3495 9.6027 9.6106 10.0167 10.0256 10.7255 10.7310 11.0861 11.0936 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 0.0054 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2987 ( 2186 PWs) bands (ev): -3.6343 -3.6343 -3.6298 -3.6298 3.5148 3.5148 3.5204 3.5204 4.4527 4.4527 4.4732 4.4732 5.5910 5.5910 5.5970 5.5970 8.5667 8.5667 8.5924 8.5924 8.9879 8.9879 9.0050 9.0050 9.3528 9.3528 9.3901 9.3901 9.6379 9.6379 9.6821 9.6821 11.3636 11.3636 11.3787 11.3787 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.0722 0.0000 ( 2145 PWs) bands (ev): -5.3207 -5.3205 -3.8960 -3.8948 2.7052 2.7057 5.3837 5.3863 5.6819 5.6830 6.5020 6.5072 7.1606 7.1816 7.3375 7.3433 7.6578 7.6781 8.5020 8.5278 8.6159 8.6258 8.8219 8.8550 9.0147 9.0188 9.3532 9.3739 9.6132 9.6379 9.9434 9.9605 11.1135 11.1197 11.5343 11.5421 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 0.0025 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.0722 0.1493 ( 2151 PWs) bands (ev): -5.1554 -5.1551 -4.1656 -4.1647 3.2510 3.2512 5.5255 5.5289 5.8398 5.8407 5.9226 5.9307 6.6702 6.6854 6.9317 6.9334 8.1430 8.1531 8.4918 8.4988 8.8042 8.8210 8.8636 8.8639 8.9498 8.9569 9.4946 9.5059 9.7314 9.7322 9.7647 9.7775 10.9174 10.9273 11.2946 11.3012 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 0.9390 0.8704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.0722-0.2987 ( 2166 PWs) bands (ev): -4.7091 -4.7091 -4.7086 -4.7086 4.5261 4.5261 4.5284 4.5284 6.0678 6.0678 6.0742 6.0742 6.2918 6.2918 6.2930 6.2930 8.5481 8.5481 8.5492 8.5492 8.7087 8.7087 8.7163 8.7163 9.0774 9.0774 9.0995 9.0995 10.2769 10.2769 10.2990 10.2990 10.6288 10.6288 10.6326 10.6326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1443 0.0000 ( 2156 PWs) bands (ev): -4.8635 -4.8634 -3.7380 -3.7360 3.3253 3.3262 4.5978 4.6000 5.0399 5.0412 5.6537 5.6554 6.3100 6.3124 6.7502 6.7505 7.6368 7.6427 8.7304 8.7393 8.8259 8.8739 9.0054 9.0550 9.0862 9.1063 9.3813 9.4084 9.8047 9.8282 10.3355 10.3385 10.5259 10.5468 11.4312 11.4431 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1443 0.1493 ( 2174 PWs) bands (ev): -4.7246 -4.7243 -3.9361 -3.9345 3.5435 3.5438 4.5701 4.5710 5.1005 5.1051 5.7777 5.7793 6.1928 6.1977 6.5363 6.5372 7.8703 7.8763 8.6716 8.6786 8.7405 8.7459 9.0313 9.0317 9.1614 9.1683 9.6064 9.6300 9.7754 9.7826 9.9885 10.0142 10.4788 10.4982 11.1557 11.1658 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 0.0041 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1443-0.2987 ( 2174 PWs) bands (ev): -4.3588 -4.3588 -4.3580 -4.3580 4.0491 4.0491 4.0508 4.0508 5.7396 5.7396 5.7462 5.7462 6.1159 6.1159 6.1175 6.1175 8.3042 8.3042 8.3093 8.3093 8.8403 8.8403 8.8472 8.8472 9.3251 9.3251 9.3554 9.3554 10.0432 10.0432 10.0807 10.0807 10.5063 10.5063 10.5121 10.5121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2165 0.0000 ( 2168 PWs) bands (ev): -4.2609 -4.2605 -3.6198 -3.6177 3.2522 3.2534 4.2011 4.2014 4.4100 4.4137 5.5752 5.5764 5.6719 5.6727 6.4264 6.4269 7.5290 7.5302 8.7456 8.7571 8.8997 8.9068 9.1643 9.1788 9.2381 9.2571 9.2967 9.3297 9.6159 9.6392 9.9656 9.9818 10.9849 10.9902 11.5530 11.5608 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 0.0021 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2165 0.1493 ( 2171 PWs) bands (ev): -4.1714 -4.1714 -3.7182 -3.7165 3.1906 3.1913 3.7389 3.7389 5.0068 5.0103 5.6728 5.6738 5.7502 5.7506 6.2622 6.2623 7.7306 7.7325 8.5918 8.5974 8.9716 8.9735 9.2049 9.2056 9.2524 9.2560 9.5076 9.5139 9.5681 9.5697 10.0654 10.0789 10.9227 10.9339 11.1076 11.1144 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 0.8560 0.7882 0.0652 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2165-0.2987 ( 2164 PWs) bands (ev): -3.9494 -3.9494 -3.9487 -3.9487 3.3149 3.3149 3.3149 3.3149 5.6085 5.6085 5.6115 5.6115 5.9380 5.9380 5.9389 5.9389 8.1931 8.1931 8.1961 8.1961 9.0963 9.0963 9.1015 9.1015 9.3475 9.3475 9.3611 9.3611 10.2627 10.2627 10.2653 10.2653 10.4224 10.4224 10.4400 10.4400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2887-0.0000 ( 2196 PWs) bands (ev): -3.8461 -3.8461 -3.6897 -3.6897 2.6793 2.6793 4.1866 4.1866 5.0286 5.0286 5.0614 5.0614 5.5238 5.5238 6.3406 6.3406 7.4528 7.4528 8.6333 8.6333 8.9252 8.9252 9.1896 9.1896 9.2700 9.2700 9.3652 9.3652 9.4967 9.4967 9.9611 9.9611 10.9883 10.9883 11.6329 11.6329 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 0.9296 0.9296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2887 0.1493 ( 2174 PWs) bands (ev): -3.8173 -3.8173 -3.7058 -3.7058 2.7090 2.7090 3.5855 3.5855 5.2597 5.2597 5.4641 5.4641 5.6160 5.6160 6.1775 6.1775 7.6854 7.6854 8.5660 8.5660 9.1994 9.1994 9.2344 9.2344 9.2959 9.2959 9.3819 9.3819 9.4464 9.4464 10.1611 10.1611 11.0171 11.0171 11.0824 11.0824 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2887-0.2987 ( 2164 PWs) bands (ev): -3.7552 -3.7552 -3.7552 -3.7552 2.9648 2.9648 2.9648 2.9648 5.5664 5.5664 5.5664 5.5664 5.8653 5.8653 5.8653 5.8653 8.1987 8.1987 8.1987 8.1987 9.2659 9.2659 9.2659 9.2659 9.3662 9.3662 9.3662 9.3662 10.0955 10.0955 10.0955 10.0955 10.7184 10.7184 10.7184 10.7184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2165-0.0000 ( 2149 PWs) bands (ev): -5.0087 -5.0085 -3.7819 -3.7804 3.1238 3.1246 5.0156 5.0182 5.3759 5.3768 5.6164 5.6194 6.5242 6.5352 6.5827 6.5885 7.7644 7.7807 8.6409 8.6662 8.9008 8.9196 8.9397 8.9543 9.1627 9.2011 9.3353 9.3541 9.8819 9.9007 10.2676 10.2800 10.7904 10.7987 11.0219 11.0382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2165 0.1493 ( 2168 PWs) bands (ev): -4.8606 -4.8602 -4.0034 -4.0021 3.4799 3.4806 5.0153 5.0169 5.2627 5.2658 5.7249 5.7313 6.3203 6.3427 6.4326 6.4612 8.0972 8.1268 8.4627 8.4835 8.8017 8.8240 8.9397 8.9615 9.1966 9.2301 9.6025 9.6140 9.7371 9.7669 9.9702 9.9956 10.5483 10.5627 11.0282 11.0400 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 0.0055 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2165-0.2987 ( 2176 PWs) bands (ev): -4.4670 -4.4670 -4.4661 -4.4661 4.2581 4.2581 4.2598 4.2598 5.8006 5.8006 5.8199 5.8199 6.0815 6.0815 6.1108 6.1108 8.4454 8.4454 8.4970 8.4970 8.6800 8.6800 8.7223 8.7223 9.3220 9.3220 9.3598 9.3598 9.9050 9.9050 9.9571 9.9571 10.6046 10.6046 10.6446 10.6446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2887-0.0000 ( 2174 PWs) bands (ev): -4.4736 -4.4736 -3.6336 -3.6316 3.8740 3.8747 3.9307 3.9317 4.5600 4.5636 5.4262 5.4287 5.8906 5.8981 6.0048 6.0112 7.8974 7.9086 8.8086 8.8252 8.9087 8.9270 9.1300 9.1493 9.1939 9.2052 9.3186 9.3414 9.7330 9.7535 10.2545 10.2670 10.8566 10.8623 10.9695 10.9779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0722-0.0000 ( 2174 PWs) bands (ev): -4.4740 -4.4737 -3.6325 -3.6310 3.8574 3.8646 3.9454 3.9546 4.5594 4.5612 5.4062 5.4117 5.9069 5.9158 5.9798 5.9877 7.8752 7.8958 8.8176 8.8333 8.8674 8.9095 9.1310 9.1565 9.2360 9.2534 9.3268 9.3315 9.7536 9.7801 10.2681 10.2831 10.8713 10.8733 10.9505 10.9573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2887 0.1493 ( 2168 PWs) bands (ev): -4.3630 -4.3627 -3.7709 -3.7692 3.6268 3.6274 3.9426 3.9430 4.9897 4.9960 5.5162 5.5232 5.8835 5.8997 5.9157 5.9352 8.0595 8.0748 8.5781 8.5939 8.8083 8.8326 9.0985 9.1084 9.2679 9.2786 9.5285 9.5423 9.6815 9.6931 10.1591 10.1797 10.5162 10.5270 11.0513 11.0700 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 0.5604 0.3173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0722 0.1493 ( 2168 PWs) bands (ev): -4.3632 -4.3628 -3.7700 -3.7688 3.6265 3.6274 3.9562 3.9577 4.9662 4.9742 5.5069 5.5224 5.8537 5.8786 5.9226 5.9503 8.0497 8.0733 8.5880 8.6120 8.7992 8.8450 9.0974 9.1166 9.2745 9.2976 9.5265 9.5409 9.6918 9.7099 10.1680 10.1828 10.5079 10.5179 11.0612 11.0746 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 0.5971 0.3386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2887-0.2987 ( 2172 PWs) bands (ev): -4.0805 -4.0805 -4.0789 -4.0789 3.6855 3.6855 3.6870 3.6870 5.5815 5.5815 5.6041 5.6041 5.7763 5.7763 5.8010 5.8010 8.3235 8.3235 8.3498 8.3498 8.8816 8.8816 8.8978 8.8978 9.3812 9.3812 9.4042 9.4042 9.8775 9.8775 9.9060 9.9060 10.6687 10.6687 10.7005 10.7005 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0722-0.2987 ( 2172 PWs) bands (ev): -4.0803 -4.0803 -4.0787 -4.0787 3.6920 3.6920 3.6938 3.6938 5.5394 5.5394 5.5622 5.5622 5.7934 5.7934 5.8204 5.8204 8.3376 8.3376 8.3699 8.3699 8.8755 8.8755 8.9090 8.9090 9.3889 9.3889 9.4190 9.4190 9.8573 9.8573 9.8862 9.8862 10.6792 10.6792 10.7103 10.7103 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3608-0.0000 ( 2178 PWs) bands (ev): -3.9345 -3.9338 -3.6062 -3.6045 2.9369 2.9376 4.2368 4.2373 4.7269 4.7308 5.3708 5.3757 5.3856 5.3906 5.5978 5.6015 7.9729 7.9813 8.7116 8.7178 8.9622 8.9702 9.1469 9.1518 9.2398 9.2525 9.3830 9.3935 9.5120 9.5213 10.0835 10.0918 10.8852 10.9120 11.0369 11.0562 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 0.8114 0.6845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1443-0.0000 ( 2178 PWs) bands (ev): -3.9336 -3.9335 -3.6056 -3.6044 2.9513 2.9516 4.2264 4.2273 4.7055 4.7125 5.2961 5.2994 5.4506 5.4737 5.5700 5.5827 7.9319 7.9569 8.7365 8.7632 8.9358 8.9588 9.1573 9.1752 9.2513 9.2640 9.3920 9.3986 9.5311 9.5462 10.0817 10.0972 10.9678 10.9701 11.0357 11.0383 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 0.9999 0.5134 0.2575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3608 0.1493 ( 2173 PWs) bands (ev): -3.8833 -3.8828 -3.6505 -3.6491 2.9645 2.9653 3.7075 3.7082 5.0838 5.0897 5.4492 5.4542 5.4971 5.5000 5.6383 5.6460 8.0527 8.0624 8.6029 8.6119 8.9909 9.0074 9.2157 9.2418 9.3213 9.3462 9.3922 9.4097 9.4525 9.4608 10.3032 10.3146 10.5345 10.5414 11.1401 11.1493 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 0.9999 0.9971 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1443 0.1493 ( 2173 PWs) bands (ev): -3.8827 -3.8822 -3.6499 -3.6488 2.9744 2.9747 3.7061 3.7070 5.0383 5.0524 5.4555 5.4717 5.4847 5.4966 5.6234 5.6292 8.0370 8.0582 8.6337 8.6531 8.9794 9.0052 9.2148 9.2351 9.3171 9.3249 9.4015 9.4237 9.4717 9.4867 10.3043 10.3240 10.5255 10.5393 11.2056 11.2143 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 0.9999 0.9996 0.9881 0.9649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3608-0.2987 ( 2176 PWs) bands (ev): -3.7644 -3.7644 -3.7620 -3.7620 3.1822 3.1822 3.1858 3.1858 5.3437 5.3437 5.3666 5.3666 5.6656 5.6656 5.6788 5.6788 8.3205 8.3205 8.3373 8.3373 9.1368 9.1368 9.1707 9.1707 9.3195 9.3195 9.3482 9.3482 9.8539 9.8539 9.8666 9.8666 10.9591 10.9591 10.9754 10.9754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1443-0.2987 ( 2176 PWs) bands (ev): -3.7639 -3.7639 -3.7613 -3.7613 3.1858 3.1858 3.1893 3.1893 5.3188 5.3188 5.3412 5.3412 5.6617 5.6617 5.6771 5.6771 8.3437 8.3437 8.3654 8.3654 9.1339 9.1339 9.1793 9.1793 9.2981 9.2981 9.3470 9.3470 9.8420 9.8420 9.8634 9.8634 10.9892 10.9892 11.0008 11.0008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.4330-0.0000 ( 2159 PWs) bands (ev): -3.9901 -3.9898 -3.5539 -3.5522 3.3639 3.3644 4.2137 4.2164 4.5688 4.5847 4.7880 4.8066 5.4512 5.4642 5.5215 5.5336 8.2334 8.2560 8.8358 8.8598 8.8999 8.9151 9.0947 9.1251 9.2320 9.2441 9.4233 9.4249 9.6055 9.6275 10.3611 10.3857 10.4756 10.4811 10.7888 10.7924 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 0.9997 0.9996 0.0044 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.4330 0.1493 ( 2175 PWs) bands (ev): -3.9262 -3.9257 -3.6172 -3.6157 3.4042 3.4053 3.7734 3.7749 4.7137 4.7217 5.1558 5.1640 5.3259 5.3306 5.6218 5.6246 8.3554 8.3826 8.5851 8.6168 8.8366 8.8783 9.2062 9.2274 9.3373 9.3490 9.3985 9.4219 9.4810 9.4957 10.0792 10.0910 10.5816 10.5872 11.1861 11.1991 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 0.9999 0.9997 0.9767 0.9343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.4330-0.2987 ( 2174 PWs) bands (ev): -3.7727 -3.7727 -3.7692 -3.7692 3.4947 3.4947 3.4990 3.4990 4.8968 4.8968 4.9186 4.9186 5.6300 5.6300 5.6391 5.6391 8.4673 8.4673 8.4970 8.4970 8.9887 8.9887 9.0219 9.0219 9.3043 9.3043 9.3317 9.3317 9.7251 9.7251 9.7515 9.7515 11.0888 11.0888 11.1089 11.1089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.5052-0.0000 ( 2183 PWs) bands (ev): -3.6903 -3.6903 -3.5920 -3.5908 3.0708 3.0715 4.1898 4.1904 4.4182 4.4188 5.1325 5.1363 5.2032 5.2118 5.2935 5.2998 8.4311 8.4407 8.7805 8.8156 8.9443 8.9635 9.0572 9.0596 9.1462 9.1474 9.3591 9.3708 9.7470 9.7474 10.2934 10.2949 10.4523 10.4619 10.5004 10.5231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.5052 0.1493 ( 2185 PWs) bands (ev): -3.6718 -3.6716 -3.6020 -3.6009 3.2078 3.2089 3.9061 3.9067 4.2972 4.2984 4.9819 4.9833 5.3943 5.3978 5.4486 5.4512 8.4786 8.4979 8.6933 8.7153 8.8672 8.8801 9.1622 9.1691 9.2779 9.2822 9.3042 9.3092 9.6038 9.6049 10.0159 10.0196 10.7230 10.7288 11.0526 11.0600 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 0.0050 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.5052-0.2987 ( 2186 PWs) bands (ev): -3.6346 -3.6346 -3.6301 -3.6301 3.5107 3.5107 3.5169 3.5169 4.4610 4.4610 4.4818 4.4818 5.5958 5.5958 5.6021 5.6021 8.5517 8.5517 8.5776 8.5776 9.0021 9.0021 9.0270 9.0270 9.3704 9.3704 9.3880 9.3880 9.6248 9.6248 9.6647 9.6647 11.3435 11.3435 11.3605 11.3605 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 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.5318 ev ! total energy = -164.32433372 Ry Harris-Foulkes estimate = -164.32433371 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.62616273 Ry hartree contribution = 25.98157127 Ry xc contribution = -71.63693376 Ry ewald contribution = -119.29477530 Ry smearing contrib. (-TS) = -0.00035868 Ry convergence has been achieved in 9 iterations Writing output data file FeS.save init_run : 9.22s CPU 26.58s WALL ( 1 calls) electrons : 65.80s CPU 69.71s WALL ( 1 calls) Called by init_run: wfcinit : 2.60s CPU 3.63s WALL ( 1 calls) potinit : 0.52s CPU 2.51s WALL ( 1 calls) Called by electrons: c_bands : 54.51s CPU 55.20s WALL ( 10 calls) sum_band : 9.16s CPU 9.96s WALL ( 10 calls) v_of_rho : 0.27s CPU 1.38s WALL ( 10 calls) v_h : 0.01s CPU 0.03s WALL ( 10 calls) v_xc : 0.26s CPU 0.73s WALL ( 10 calls) newd : 1.78s CPU 2.10s WALL ( 10 calls) mix_rho : 0.19s CPU 1.35s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.18s WALL ( 1323 calls) cegterg : 50.94s CPU 51.38s WALL ( 630 calls) Called by sum_band: sum_band:bec : 1.51s CPU 1.83s WALL ( 630 calls) addusdens : 0.37s CPU 0.39s WALL ( 10 calls) Called by *egterg: h_psi : 29.59s CPU 30.85s WALL ( 1996 calls) s_psi : 5.12s CPU 5.28s WALL ( 1996 calls) g_psi : 0.02s CPU 0.08s WALL ( 1303 calls) cdiaghg : 9.72s CPU 9.72s WALL ( 1870 calls) cegterg:over : 3.73s CPU 3.29s WALL ( 1303 calls) cegterg:upda : 0.15s CPU 0.49s WALL ( 1303 calls) cegterg:last : 0.07s CPU 0.26s WALL ( 630 calls) Called by h_psi: h_psi:vloc : 20.51s CPU 21.09s WALL ( 1996 calls) h_psi:vnl : 9.05s CPU 9.70s WALL ( 1996 calls) add_vuspsi : 3.07s CPU 3.76s WALL ( 1996 calls) General routines calbec : 8.34s CPU 7.79s WALL ( 2626 calls) fft : 0.64s CPU 2.70s WALL ( 304 calls) ffts : 0.04s CPU 0.07s WALL ( 80 calls) fftw : 23.28s CPU 23.96s WALL ( 275032 calls) interpolate : 0.11s CPU 0.17s WALL ( 80 calls) Parallel routines fft_scatter : 16.82s CPU 17.27s WALL ( 275416 calls) PWSCF : 1m22.43s CPU 2m11.24s WALL This run was terminated on: 4:32: 7 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=