Program PWSCF v.5.1.1 starts on 14Nov2015 at 12:52:25 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 64 46 13 1750 1048 161 Max 65 47 15 1755 1065 163 Sum 3115 2233 649 84143 50723 7759 bravais-lattice index = 14 lattice parameter (alat) = 13.2734 a.u. unit-cell volume = 1202.3536 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 13.273435 celldm(2)= 1.000000 celldm(3)= 0.593679 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 0.593679 ) 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 1.684412 ) PseudoPot. # 1 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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: /home/autes/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 PseudoPot. # 3 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Ag 11.00 107.86820 Ag( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2807354), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5614708), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8422062), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2807354), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5614708), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8422062), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2807354), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5614708), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8422062), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2807354), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5614708), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8422062), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 84143 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 50723 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 272, 94) NL pseudopotentials 0.64 Mb ( 136, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1755) G-vector shells 0.01 Mb ( 828) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 272, 376) Each subspace H/S matrix 2.16 Mb ( 376, 376) Each matrix 0.88 Mb ( 306, 2, 94) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 77.98495, renormalised to 78.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 48.3 secs per-process dynamical memory: 61.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 2.9 total cpu time spent up to now is 77.1 secs total energy = -538.00302817 Ry Harris-Foulkes estimate = -538.16501323 Ry estimated scf accuracy < 0.38868606 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 2.8 total cpu time spent up to now is 94.6 secs total energy = -538.06811541 Ry Harris-Foulkes estimate = -538.08704082 Ry estimated scf accuracy < 0.06565611 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.42E-05, avg # of iterations = 3.2 total cpu time spent up to now is 108.2 secs total energy = -538.07420867 Ry Harris-Foulkes estimate = -538.07648754 Ry estimated scf accuracy < 0.01369040 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 5.2 total cpu time spent up to now is 126.0 secs total energy = -538.07557504 Ry Harris-Foulkes estimate = -538.07596009 Ry estimated scf accuracy < 0.00332716 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 1.9 total cpu time spent up to now is 137.8 secs total energy = -538.07575928 Ry Harris-Foulkes estimate = -538.07575117 Ry estimated scf accuracy < 0.00077923 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.99E-07, avg # of iterations = 5.9 total cpu time spent up to now is 155.8 secs total energy = -538.07576355 Ry Harris-Foulkes estimate = -538.07583197 Ry estimated scf accuracy < 0.00013048 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 4.5 total cpu time spent up to now is 174.0 secs total energy = -538.07578490 Ry Harris-Foulkes estimate = -538.07584627 Ry estimated scf accuracy < 0.00013416 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 2.9 total cpu time spent up to now is 187.1 secs total energy = -538.07580927 Ry Harris-Foulkes estimate = -538.07580927 Ry estimated scf accuracy < 0.00000068 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.76E-10, avg # of iterations = 5.9 total cpu time spent up to now is 213.4 secs total energy = -538.07581023 Ry Harris-Foulkes estimate = -538.07581026 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 2.8 total cpu time spent up to now is 225.9 secs total energy = -538.07581019 Ry Harris-Foulkes estimate = -538.07581025 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 2.7 total cpu time spent up to now is 239.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6371 PWs) bands (ev): -30.8078 -30.8078 -30.7763 -30.7763 -30.7763 -30.7763 -11.8653 -11.8653 -11.8557 -11.8557 -11.7531 -11.7531 -10.5211 -10.5211 -10.5005 -10.5005 -10.3999 -10.3999 -10.3423 -10.3423 -10.3161 -10.3161 -10.2329 -10.2329 2.1616 2.1616 3.4662 3.4662 4.2683 4.2683 5.5693 5.5693 5.7955 5.7955 5.8700 5.8700 5.9442 5.9442 6.0972 6.0972 6.2544 6.2544 6.4651 6.4651 6.5005 6.5005 6.5445 6.5445 6.6571 6.6571 6.7311 6.7311 6.7863 6.7863 6.9056 6.9056 7.1121 7.1121 7.8552 7.8552 7.9390 7.9390 8.1953 8.1953 8.7322 8.7322 8.7411 8.7411 10.1832 10.1832 11.0068 11.0068 11.0752 11.0752 11.9092 11.9092 11.9263 11.9263 12.3664 12.3664 12.4018 12.4018 12.7100 12.7100 12.7170 12.7170 13.2037 13.2037 13.2629 13.2629 14.3398 14.3398 14.9366 14.9371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2807 ( 6347 PWs) bands (ev): -30.8069 -30.8069 -30.7755 -30.7755 -30.7755 -30.7755 -11.8680 -11.8680 -11.8596 -11.8583 -11.7606 -11.7606 -10.5210 -10.5210 -10.5014 -10.5014 -10.4139 -10.4117 -10.3534 -10.3534 -10.3300 -10.3300 -10.2331 -10.2327 2.3946 2.3946 3.5527 3.5527 4.1499 4.1499 5.6045 5.6045 5.8144 5.8378 5.9042 5.9042 5.9600 5.9600 6.0406 6.1464 6.3530 6.3530 6.3922 6.3922 6.4936 6.5654 6.5654 6.6369 6.6799 6.7284 6.7284 6.7410 6.8207 6.8207 6.9231 6.9338 7.1252 7.1252 7.8864 7.9333 7.9534 7.9534 8.1686 8.1686 8.9161 8.9652 8.9808 8.9808 9.5292 9.5292 10.2158 10.2158 11.2601 11.2601 11.4035 11.4164 11.4216 11.4216 12.2910 12.2910 12.2962 12.3060 12.4303 12.4303 13.2447 13.2453 13.2694 13.2694 13.4963 13.4963 14.1382 14.1382 14.1440 14.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5615 ( 6353 PWs) bands (ev): -30.8050 -30.8050 -30.7739 -30.7739 -30.7739 -30.7739 -11.8738 -11.8738 -11.8664 -11.8651 -11.7762 -11.7762 -10.5226 -10.5226 -10.5058 -10.5058 -10.4397 -10.4375 -10.3729 -10.3729 -10.3541 -10.3541 -10.2324 -10.2320 2.9702 2.9702 3.7092 3.7092 3.9301 3.9301 5.6372 5.6372 5.8639 5.8816 5.9641 5.9856 5.9856 6.0102 6.0841 6.0841 6.2395 6.2395 6.5273 6.5273 6.6368 6.6368 6.6922 6.7079 6.8063 6.8063 6.8444 6.8600 6.9036 6.9036 6.9445 7.0231 7.2069 7.2069 7.9828 7.9828 7.9941 8.0238 8.0400 8.0400 8.1509 8.1509 9.5702 9.5702 9.5812 9.6126 9.6764 9.6764 10.2904 10.2904 10.4716 10.5022 10.5100 10.5100 12.6300 12.6309 12.6329 12.6329 13.2879 13.2974 13.2974 13.2984 13.5414 13.5726 13.5890 13.5890 13.6609 13.6609 13.9702 13.9702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8422 ( 6306 PWs) bands (ev): -30.8040 -30.8040 -30.7731 -30.7731 -30.7731 -30.7731 -11.8769 -11.8769 -11.8693 -11.8693 -11.7843 -11.7843 -10.5245 -10.5245 -10.5095 -10.5095 -10.4514 -10.4514 -10.3811 -10.3811 -10.3639 -10.3639 -10.2315 -10.2315 3.3842 3.3842 3.7395 3.7395 3.8276 3.8276 5.6326 5.6326 5.8858 5.8858 5.9346 5.9346 6.0015 6.0015 6.1730 6.1730 6.3605 6.3605 6.5007 6.5007 6.6171 6.6171 6.7266 6.7266 6.8442 6.8442 6.9173 6.9173 6.9856 6.9856 7.0515 7.0515 7.0696 7.0696 7.7181 7.7181 8.1045 8.1045 8.1208 8.1208 8.1329 8.1329 8.6769 8.6769 9.9889 9.9889 10.0305 10.0305 10.1122 10.1122 10.1793 10.1793 10.3401 10.3401 12.6152 12.6152 12.6355 12.6355 13.0302 13.0302 13.0367 13.0367 13.5452 13.5452 13.5920 13.5920 14.3059 14.3059 14.7961 14.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6359 PWs) bands (ev): -30.8038 -30.8038 -30.7803 -30.7803 -30.7764 -30.7764 -11.8607 -11.8585 -11.8455 -11.8428 -11.7658 -11.7654 -10.5135 -10.5047 -10.4855 -10.4720 -10.3966 -10.3940 -10.3590 -10.3590 -10.3238 -10.3171 -10.2617 -10.2572 2.3927 2.3933 3.4251 3.4288 4.0262 4.0299 5.5905 5.5915 5.7177 5.7255 5.8791 5.8855 6.0219 6.0346 6.0438 6.1160 6.2062 6.2081 6.2473 6.3594 6.4716 6.4833 6.4917 6.5215 6.5665 6.6053 6.7444 6.7488 6.8382 6.8385 6.8704 6.8970 7.0462 7.0699 7.3002 7.4217 7.5854 7.6484 8.5378 8.5398 9.4954 9.5256 9.9127 9.9377 10.2082 10.2098 10.5907 10.6098 10.9591 10.9621 11.3540 11.3640 11.5692 11.5807 11.8071 11.8107 12.3949 12.4101 12.4758 12.4937 13.0954 13.0975 14.1072 14.1212 14.3293 14.3369 14.4776 14.4957 14.6568 14.6712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4279 0.2431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2807 ( 6349 PWs) bands (ev): -30.8029 -30.8029 -30.7795 -30.7795 -30.7756 -30.7756 -11.8638 -11.8615 -11.8491 -11.8463 -11.7726 -11.7722 -10.5142 -10.5046 -10.4867 -10.4720 -10.4085 -10.4059 -10.3724 -10.3716 -10.3364 -10.3286 -10.2623 -10.2581 2.5988 2.5999 3.5201 3.5238 3.9794 3.9825 5.5422 5.5624 5.8045 5.8193 5.9241 5.9406 5.9758 6.0270 6.1078 6.1383 6.2791 6.3025 6.3202 6.3759 6.4042 6.4874 6.5683 6.6027 6.6548 6.6855 6.7422 6.7509 6.8295 6.8440 6.8716 6.9114 7.0287 7.0473 7.3674 7.4726 7.6850 7.7371 8.4985 8.5203 9.4179 9.4600 9.6994 9.7353 9.8982 9.9442 10.1670 10.1897 10.5193 10.5461 11.0609 11.0881 11.3028 11.3245 12.2289 12.2385 12.5932 12.5971 12.6772 12.6948 12.9137 12.9269 13.4976 13.5055 13.9266 13.9429 14.3766 14.3944 14.5512 14.5822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5615 ( 6329 PWs) bands (ev): -30.8010 -30.8010 -30.7779 -30.7779 -30.7739 -30.7739 -11.8701 -11.8680 -11.8565 -11.8538 -11.7868 -11.7864 -10.5175 -10.5070 -10.4911 -10.4754 -10.4327 -10.4307 -10.3964 -10.3933 -10.3579 -10.3475 -10.2621 -10.2582 3.0873 3.0896 3.7172 3.7183 3.8741 3.8750 5.5002 5.5161 5.8921 5.9092 5.9454 6.0009 6.0374 6.1093 6.1139 6.1586 6.2556 6.2966 6.4423 6.5133 6.6000 6.6143 6.6612 6.7149 6.7817 6.7927 6.8183 6.8419 6.8708 6.8841 6.9621 7.0039 7.0328 7.0455 7.5072 7.5571 7.9646 8.0164 8.0539 8.1007 8.6652 8.6820 9.3104 9.3351 9.7372 9.7637 10.0232 10.0549 10.2556 10.3037 10.3604 10.4086 10.6074 10.6302 12.4807 12.4883 12.8546 12.8636 12.9283 12.9328 13.2437 13.2611 13.3651 13.3947 13.7334 13.7650 14.3254 14.3395 14.5062 14.5176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.8422 ( 6302 PWs) bands (ev): -30.8001 -30.8001 -30.7771 -30.7771 -30.7731 -30.7731 -11.8734 -11.8714 -11.8603 -11.8579 -11.7941 -11.7937 -10.5204 -10.5099 -10.4946 -10.4795 -10.4449 -10.4435 -10.4063 -10.4016 -10.3666 -10.3549 -10.2614 -10.2577 3.3973 3.3973 3.7960 3.8016 3.8318 3.8378 5.4863 5.4961 5.9075 5.9311 5.9389 5.9551 6.0285 6.1175 6.1565 6.1686 6.3724 6.4101 6.5350 6.5449 6.5924 6.5984 6.7034 6.7417 6.8559 6.8638 6.8655 6.8981 6.9368 7.0172 7.0792 7.0943 7.1740 7.1845 7.2651 7.2685 7.5998 7.6542 8.3315 8.3335 8.6400 8.6433 9.0180 9.0214 9.5881 9.5971 9.7434 9.7601 10.1132 10.1147 10.1920 10.2104 10.4664 10.4777 12.7071 12.7190 12.8669 12.8828 12.9820 13.0055 13.0751 13.0842 13.5727 13.6017 13.8694 13.9117 14.7000 14.7282 14.7327 14.7457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6354 PWs) bands (ev): -30.7973 -30.7973 -30.7869 -30.7869 -30.7764 -30.7764 -11.8571 -11.8571 -11.8196 -11.8196 -11.7880 -11.7880 -10.5005 -10.5005 -10.4308 -10.4308 -10.4071 -10.4071 -10.3673 -10.3673 -10.3418 -10.3418 -10.2838 -10.2838 2.8037 2.8037 3.2257 3.2257 3.7738 3.7738 5.6009 5.6009 5.6814 5.6814 5.8076 5.8076 5.9105 5.9105 6.0054 6.0054 6.1542 6.1542 6.3709 6.3709 6.4350 6.4350 6.5284 6.5284 6.6892 6.6892 6.7934 6.7934 6.8280 6.8280 6.9097 6.9097 7.0091 7.0091 7.0677 7.0677 7.4852 7.4852 9.3497 9.3497 9.5676 9.5676 10.2864 10.2864 10.4415 10.4415 10.8442 10.8442 10.8754 10.8754 11.0659 11.0659 11.2717 11.2717 11.7008 11.7008 11.8117 11.8117 12.5124 12.5124 13.9127 13.9127 14.0412 14.0412 14.2306 14.2306 14.2982 14.2982 14.9972 14.9988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2807 ( 6340 PWs) bands (ev): -30.7964 -30.7964 -30.7860 -30.7860 -30.7756 -30.7756 -11.8607 -11.8599 -11.8249 -11.8233 -11.7939 -11.7932 -10.5007 -10.4996 -10.4374 -10.4312 -10.4156 -10.4119 -10.3824 -10.3817 -10.3517 -10.3514 -10.2885 -10.2875 2.9339 2.9369 3.3821 3.3866 3.7875 3.7939 5.4534 5.4910 5.8135 5.8152 5.8702 5.9078 5.9470 5.9549 6.0265 6.1326 6.2344 6.2410 6.3583 6.3872 6.4562 6.5880 6.5881 6.6098 6.6755 6.6892 6.7463 6.8054 6.8395 6.8506 6.9024 6.9066 7.0022 7.0187 7.0460 7.0838 7.5165 7.5477 9.1399 9.1450 9.5526 9.5630 9.8359 9.8582 9.8944 9.9029 10.5337 10.5497 10.5875 10.5898 10.9084 10.9201 10.9998 11.0114 12.1573 12.1862 12.3310 12.3650 12.7422 12.7500 13.2925 13.3057 13.4534 13.4737 14.5012 14.5028 14.5270 14.5313 14.9706 14.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5615 ( 6328 PWs) bands (ev): -30.7946 -30.7946 -30.7843 -30.7843 -30.7740 -30.7740 -11.8675 -11.8667 -11.8343 -11.8327 -11.8056 -11.8048 -10.5022 -10.5011 -10.4526 -10.4468 -10.4281 -10.4274 -10.4083 -10.4048 -10.3655 -10.3653 -10.2931 -10.2923 3.2299 3.2361 3.7302 3.7366 3.7973 3.8077 5.3424 5.3678 5.8917 5.9030 5.9179 5.9339 6.0459 6.1051 6.2005 6.2709 6.3148 6.3516 6.5099 6.5460 6.5953 6.6090 6.6735 6.7059 6.7219 6.8125 6.8165 6.8640 6.8720 6.9257 6.9447 6.9559 6.9936 7.0373 7.1027 7.1191 7.8741 7.8889 8.2236 8.2404 8.8813 8.8906 9.4335 9.4498 9.6352 9.6587 10.1345 10.1362 10.2015 10.2066 10.4136 10.4656 10.7730 10.7860 12.3467 12.3732 12.9745 12.9835 13.0167 13.0181 13.2106 13.2606 13.6829 13.7010 13.9348 13.9462 14.2703 14.2796 14.7368 14.7563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.8422 ( 6328 PWs) bands (ev): -30.7937 -30.7937 -30.7835 -30.7835 -30.7732 -30.7732 -11.8707 -11.8707 -11.8384 -11.8384 -11.8113 -11.8113 -10.5039 -10.5039 -10.4602 -10.4602 -10.4381 -10.4381 -10.4143 -10.4143 -10.3694 -10.3694 -10.2937 -10.2937 3.4097 3.4097 3.7904 3.7904 3.9305 3.9305 5.3109 5.3109 5.9189 5.9189 5.9616 5.9616 6.0215 6.0215 6.2953 6.2953 6.4521 6.4521 6.5290 6.5290 6.6225 6.6225 6.8045 6.8045 6.8603 6.8603 6.8945 6.8945 7.0050 7.0050 7.0438 7.0438 7.1327 7.1327 7.2376 7.2376 7.3939 7.3939 8.3940 8.3940 8.4152 8.4152 9.3851 9.3851 9.6595 9.6595 9.7390 9.7390 9.9462 9.9462 10.0011 10.0011 10.6292 10.6292 12.7701 12.7701 12.9647 12.9647 13.1054 13.1054 13.2560 13.2560 13.8047 13.8047 14.2124 14.2124 14.3420 14.3420 14.5672 14.5672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6338 PWs) bands (ev): -30.7973 -30.7973 -30.7868 -30.7868 -30.7764 -30.7764 -11.8558 -11.8558 -11.8219 -11.8219 -11.7870 -11.7870 -10.4963 -10.4963 -10.4455 -10.4455 -10.3999 -10.3999 -10.3676 -10.3676 -10.3316 -10.3316 -10.2903 -10.2903 2.7531 2.7531 3.3608 3.3608 3.6948 3.6948 5.6071 5.6071 5.6417 5.6417 5.8326 5.8326 5.9517 5.9517 6.0478 6.0478 6.1378 6.1378 6.1746 6.1746 6.4461 6.4461 6.4871 6.4871 6.6653 6.6653 6.7695 6.7695 6.8325 6.8325 6.8991 6.8991 7.0424 7.0424 7.0615 7.0615 8.2688 8.2688 8.4594 8.4594 9.5793 9.5793 10.3498 10.3498 10.6227 10.6227 10.7753 10.7753 10.8985 10.8985 11.2781 11.2781 11.3041 11.3041 11.4819 11.4819 12.0824 12.0824 12.2912 12.2912 13.7648 13.7648 14.2780 14.2780 14.4428 14.4428 14.5796 14.5796 14.7981 14.8191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2807 ( 6338 PWs) bands (ev): -30.7964 -30.7964 -30.7860 -30.7860 -30.7756 -30.7756 -11.8593 -11.8590 -11.8266 -11.8258 -11.7928 -11.7925 -10.4965 -10.4948 -10.4500 -10.4490 -10.4082 -10.4065 -10.3824 -10.3820 -10.3412 -10.3406 -10.2942 -10.2942 2.9004 2.9023 3.4778 3.4787 3.7387 3.7403 5.4597 5.4804 5.8153 5.8231 5.8809 5.9373 5.9517 6.0183 6.0826 6.1252 6.1862 6.2107 6.2626 6.2628 6.4052 6.5154 6.5267 6.6095 6.6600 6.6797 6.7391 6.7462 6.8161 6.8337 6.8893 6.9031 7.0141 7.0286 7.0601 7.0679 8.3463 8.3530 8.4342 8.4375 9.3754 9.3789 9.8830 9.9204 10.0270 10.0337 10.3633 10.3679 10.7704 10.7883 10.9143 10.9177 11.1351 11.1627 12.1113 12.1407 12.3439 12.3474 12.6390 12.6447 13.3220 13.3224 13.8630 13.8709 14.2707 14.2769 14.4289 14.4545 14.9612 14.9621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5615 ( 6329 PWs) bands (ev): -30.7946 -30.7946 -30.7843 -30.7843 -30.7740 -30.7740 -11.8664 -11.8660 -11.8355 -11.8347 -11.8047 -11.8043 -10.4976 -10.4957 -10.4628 -10.4611 -10.4262 -10.4250 -10.4078 -10.4068 -10.3545 -10.3538 -10.2982 -10.2982 3.2258 3.2293 3.7357 3.7365 3.8070 3.8085 5.3617 5.3744 5.9016 5.9283 5.9380 5.9949 6.0945 6.1046 6.2090 6.2384 6.2984 6.3341 6.3823 6.4176 6.6062 6.6170 6.6645 6.6835 6.7276 6.7359 6.7845 6.8328 6.8466 6.9098 6.9608 6.9732 7.0033 7.0085 7.0894 7.1124 8.1450 8.1480 8.4511 8.4636 8.8007 8.8020 9.1813 9.1814 9.5828 9.5842 9.9914 10.0232 10.2403 10.2851 10.3401 10.3599 10.9389 10.9466 12.6085 12.6272 12.7908 12.8073 13.1211 13.1223 13.1707 13.1740 13.7592 13.7676 13.8757 13.8801 14.1820 14.1872 14.7805 14.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.8422 ( 6314 PWs) bands (ev): -30.7937 -30.7937 -30.7834 -30.7834 -30.7732 -30.7732 -11.8699 -11.8699 -11.8398 -11.8398 -11.8107 -11.8107 -10.4988 -10.4988 -10.4703 -10.4703 -10.4370 -10.4370 -10.4164 -10.4164 -10.3582 -10.3582 -10.2989 -10.2989 3.4096 3.4096 3.8307 3.8307 3.8824 3.8824 5.3205 5.3205 5.9432 5.9432 5.9878 5.9878 6.0897 6.0897 6.2680 6.2680 6.3746 6.3746 6.5203 6.5203 6.6467 6.6467 6.6769 6.6769 6.8217 6.8217 6.9037 6.9037 6.9901 6.9901 7.0896 7.0896 7.1570 7.1570 7.2396 7.2396 7.3724 7.3724 8.5670 8.5670 8.7832 8.7832 9.0806 9.0806 9.3589 9.3589 9.6502 9.6502 9.9030 9.9030 10.0242 10.0242 10.8797 10.8797 12.9869 12.9869 13.0027 13.0027 13.0916 13.0916 13.2152 13.2152 13.8059 13.8059 13.9435 13.9435 14.3854 14.3854 14.9192 14.9192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5653 ev ! total energy = -538.07581022 Ry Harris-Foulkes estimate = -538.07581022 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -80.21066757 Ry hartree contribution = 93.32075580 Ry xc contribution = -139.36378567 Ry ewald contribution = -411.82203346 Ry smearing contrib. (-TS) = -0.00007932 Ry convergence has been achieved in 11 iterations Writing output data file YSiAg.save init_run : 11.27s CPU 23.02s WALL ( 1 calls) electrons : 188.15s CPU 191.71s WALL ( 1 calls) Called by init_run: wfcinit : 5.68s CPU 6.71s WALL ( 1 calls) potinit : 0.61s CPU 2.12s WALL ( 1 calls) Called by electrons: c_bands : 157.77s CPU 159.61s WALL ( 12 calls) sum_band : 22.00s CPU 22.23s WALL ( 12 calls) v_of_rho : 0.49s CPU 1.08s WALL ( 12 calls) v_h : 0.06s CPU 0.08s WALL ( 12 calls) v_xc : 0.42s CPU 0.69s WALL ( 12 calls) newd : 8.15s CPU 8.34s WALL ( 12 calls) mix_rho : 0.42s CPU 1.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.32s WALL ( 400 calls) cegterg : 151.63s CPU 153.35s WALL ( 192 calls) Called by sum_band: sum_band:bec : 3.16s CPU 3.26s WALL ( 192 calls) addusdens : 2.65s CPU 2.65s WALL ( 12 calls) Called by *egterg: h_psi : 69.10s CPU 70.51s WALL ( 901 calls) s_psi : 13.12s CPU 13.13s WALL ( 901 calls) g_psi : 0.10s CPU 0.11s WALL ( 693 calls) cdiaghg : 48.97s CPU 48.88s WALL ( 869 calls) cegterg:over : 11.10s CPU 10.99s WALL ( 693 calls) cegterg:upda : 2.72s CPU 2.87s WALL ( 693 calls) cegterg:last : 1.43s CPU 1.46s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 46.12s CPU 46.59s WALL ( 901 calls) h_psi:vnl : 22.88s CPU 23.77s WALL ( 901 calls) add_vuspsi : 9.79s CPU 10.24s WALL ( 901 calls) General routines calbec : 18.29s CPU 18.68s WALL ( 1093 calls) fft : 0.81s CPU 2.49s WALL ( 366 calls) ffts : 0.09s CPU 0.08s WALL ( 96 calls) fftw : 53.66s CPU 53.90s WALL ( 223904 calls) interpolate : 0.16s CPU 0.17s WALL ( 96 calls) Parallel routines fft_scatter : 33.93s CPU 34.28s WALL ( 224366 calls) PWSCF : 3m29.43s CPU 4m13.39s WALL This run was terminated on: 12:56:37 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=