Program PWSCF v.5.1.1 starts on 8Oct2015 at 18: 6:15 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 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 11 11 3 421 421 67 Max 12 12 4 428 428 78 Sum 559 559 163 20305 20305 3445 bravais-lattice index = 14 lattice parameter (alat) = 6.6140 a.u. unit-cell volume = 489.6879 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 182.0000 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)= 6.614041 celldm(2)= 1.000000 celldm(3)= 1.954286 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 1.954286 ) 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 0.511696 ) 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 Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Al 3.00 26.98150 Al( 1.00) Ag 11.00 107.86820 Ag( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 43 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1279240), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.2558480), wk = 0.0030864 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1283001 0.1279240), wk = 0.0185185 k( 6) = ( 0.0000000 0.1283001 -0.2558480), wk = 0.0185185 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2566001 0.1279240), wk = 0.0185185 k( 9) = ( 0.0000000 0.2566001 -0.2558480), wk = 0.0185185 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3849002 0.1279240), wk = 0.0185185 k( 12) = ( 0.0000000 0.3849002 -0.2558480), wk = 0.0185185 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.5132002 0.1279240), wk = 0.0185185 k( 15) = ( 0.0000000 0.5132002 -0.2558480), wk = 0.0185185 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1924501 0.1279240), wk = 0.0370370 k( 18) = ( 0.1111111 0.1924501 -0.2558480), wk = 0.0185185 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.3207501 0.1279240), wk = 0.0370370 k( 21) = ( 0.1111111 0.3207501 -0.2558480), wk = 0.0370370 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.4490502 0.1279240), wk = 0.0370370 k( 24) = ( 0.1111111 0.4490502 -0.2558480), wk = 0.0370370 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.5773503 0.1279240), wk = 0.0370370 k( 27) = ( 0.1111111 0.5773503 -0.2558480), wk = 0.0185185 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.3849002 0.1279240), wk = 0.0370370 k( 30) = ( 0.2222222 0.3849002 -0.2558480), wk = 0.0185185 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.5132002 0.1279240), wk = 0.0370370 k( 33) = ( 0.2222222 0.5132002 -0.2558480), wk = 0.0370370 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.5773503 0.1279240), wk = 0.0123457 k( 36) = ( 0.3333333 0.5773503 -0.2558480), wk = 0.0061728 k( 37) = ( 0.0000000 -0.1283001 0.1279240), wk = 0.0185185 k( 38) = ( 0.0000000 -0.2566001 0.1279240), wk = 0.0185185 k( 39) = ( 0.0000000 -0.3849002 0.1279240), wk = 0.0185185 k( 40) = ( 0.0000000 -0.5132002 0.1279240), wk = 0.0185185 k( 41) = ( -0.1111111 -0.3207501 0.1279240), wk = 0.0370370 k( 42) = ( -0.1111111 -0.4490502 0.1279240), wk = 0.0370370 k( 43) = ( -0.2222222 -0.5132002 0.1279240), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0030864 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0185185 k( 9) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0185185 k( 15) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0185185 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0370370 k( 18) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0185185 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0370370 k( 21) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0370370 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0370370 k( 24) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0370370 k( 27) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0185185 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0370370 k( 30) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0185185 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0370370 k( 33) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0370370 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0123457 k( 36) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0061728 k( 37) = ( 0.0000000 -0.1111111 0.2500000), wk = 0.0185185 k( 38) = ( 0.0000000 -0.2222222 0.2500000), wk = 0.0185185 k( 39) = ( 0.0000000 -0.3333333 0.2500000), wk = 0.0185185 k( 40) = ( 0.0000000 -0.4444444 0.2500000), wk = 0.0185185 k( 41) = ( -0.1111111 -0.2222222 0.2500000), wk = 0.0370370 k( 42) = ( -0.1111111 -0.3333333 0.2500000), wk = 0.0370370 k( 43) = ( -0.2222222 -0.3333333 0.2500000), wk = 0.0370370 Dense grid: 20305 G-vectors FFT dimensions: ( 30, 30, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 116, 34) NL pseudopotentials 0.12 Mb ( 58, 136) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 424) G-vector shells 0.00 Mb ( 190) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 116, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.14 Mb ( 136, 2, 34) Arrays for rho mixing 0.22 Mb ( 1800, 8) Initial potential from superposition of free atoms starting charge 25.99727, renormalised to 26.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 54.3 secs per-process dynamical memory: 35.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.19E-04, avg # of iterations = 2.6 total cpu time spent up to now is 69.4 secs total energy = -131.38897687 Ry Harris-Foulkes estimate = -131.43625721 Ry estimated scf accuracy < 0.13633036 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 2.3 total cpu time spent up to now is 74.6 secs total energy = -131.39819699 Ry Harris-Foulkes estimate = -131.40344231 Ry estimated scf accuracy < 0.02354288 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.05E-05, avg # of iterations = 3.7 total cpu time spent up to now is 80.0 secs total energy = -131.40016680 Ry Harris-Foulkes estimate = -131.40037993 Ry estimated scf accuracy < 0.00519924 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 4.5 total cpu time spent up to now is 85.9 secs total energy = -131.40073509 Ry Harris-Foulkes estimate = -131.40071360 Ry estimated scf accuracy < 0.00119943 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 2.6 total cpu time spent up to now is 90.7 secs total energy = -131.40081785 Ry Harris-Foulkes estimate = -131.40081254 Ry estimated scf accuracy < 0.00006115 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 3.3 total cpu time spent up to now is 96.3 secs total energy = -131.40082914 Ry Harris-Foulkes estimate = -131.40083060 Ry estimated scf accuracy < 0.00000596 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 2.1 total cpu time spent up to now is 100.9 secs total energy = -131.40082996 Ry Harris-Foulkes estimate = -131.40082986 Ry estimated scf accuracy < 0.00000136 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-09, avg # of iterations = 2.1 total cpu time spent up to now is 105.9 secs total energy = -131.40083018 Ry Harris-Foulkes estimate = -131.40083016 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.90E-10, avg # of iterations = 2.1 total cpu time spent up to now is 111.3 secs total energy = -131.40083020 Ry Harris-Foulkes estimate = -131.40083021 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 116.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2589 PWs) bands (ev): -6.9219 -6.9219 -4.9386 -4.9386 1.3486 1.3486 3.3431 3.3431 3.7759 3.7759 4.0837 4.0837 4.4139 4.4139 4.4800 4.4800 6.3239 6.3239 6.3556 6.3556 6.4797 6.4797 7.1172 7.1172 7.1822 7.1822 9.0265 9.0265 12.0290 12.0290 12.6782 12.6782 13.6456 13.6485 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 k = 0.0000 0.0000 0.1279 ( 2566 PWs) bands (ev): -6.8876 -6.8876 -5.0220 -5.0220 1.6213 1.6213 3.4624 3.4624 3.7713 3.7762 4.0690 4.0690 4.4096 4.4096 4.4584 4.4692 5.5097 5.5097 6.4115 6.4115 6.4370 6.4603 7.0522 7.0522 7.1081 7.1260 10.0255 10.0255 11.8952 11.8952 12.5245 12.5245 13.4566 13.4573 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 k = 0.0000 0.0000-0.2558 ( 2572 PWs) bands (ev): -6.8508 -6.8508 -5.1060 -5.1060 1.9268 1.9268 3.7714 3.7714 3.9303 3.9303 3.9840 3.9840 4.3090 4.3090 4.4483 4.4483 4.5463 4.5463 6.5222 6.5222 6.5644 6.5644 6.9633 6.9633 7.0284 7.0284 11.1705 11.1705 11.5749 11.5749 12.1818 12.1818 13.3150 13.3204 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 k = 0.0000 0.1283-0.0000 ( 2573 PWs) bands (ev): -6.7853 -6.7846 -4.8596 -4.8581 1.4702 1.4727 3.3605 3.4091 3.7288 3.7580 3.9910 4.0649 4.3033 4.3764 4.4387 4.4967 5.3095 5.3175 6.0409 6.0472 6.4776 6.4788 6.8364 6.8571 7.2230 7.2336 9.4894 9.4902 12.3286 12.3408 12.8387 12.8451 13.9341 13.9391 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 k = 0.0000 0.1283 0.1279 ( 2564 PWs) bands (ev): -6.7520 -6.7511 -4.9378 -4.9369 1.7025 1.7093 3.4933 3.5185 3.7213 3.7631 3.9637 4.0382 4.2476 4.3698 4.4353 4.4940 5.2571 5.3179 5.8242 5.8430 6.2125 6.2154 6.7189 6.7285 7.0612 7.0750 10.3500 10.3615 12.1975 12.2010 12.7089 12.7119 13.5627 13.5880 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 k = 0.0000 0.1283-0.2558 ( 2580 PWs) bands (ev): -6.7162 -6.7150 -5.0173 -5.0170 1.9566 1.9781 3.6718 3.7024 3.8228 3.8863 3.9665 4.0828 4.2770 4.3078 4.4149 4.4740 4.5360 4.6133 5.8849 5.9535 6.2916 6.3149 6.4578 6.4746 6.9979 7.0051 11.1931 11.2021 11.9603 11.9757 12.5855 12.5992 13.3823 13.4056 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 k = 0.0000 0.2566-0.0000 ( 2574 PWs) bands (ev): -6.3946 -6.3934 -4.6569 -4.6545 1.7491 1.7606 3.1593 3.2367 3.4635 3.5441 3.8528 3.8806 3.9547 4.0815 4.2837 4.3463 4.5726 4.6285 5.5261 5.5316 5.5461 5.5673 6.9453 7.0040 7.2083 7.2248 9.9631 9.9806 11.6053 11.6370 13.6516 13.6584 13.8385 13.8931 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 k = 0.0000 0.2566 0.1279 ( 2580 PWs) bands (ev): -6.3647 -6.3629 -4.7193 -4.7180 1.8253 1.8433 3.1302 3.2102 3.5369 3.5871 3.8734 3.9593 4.0552 4.2209 4.4039 4.5137 4.6028 4.6469 5.2452 5.2868 5.7582 5.7690 6.3793 6.4323 6.9869 7.0049 10.5376 10.5623 11.4309 11.4605 13.3000 13.3066 14.0533 14.0703 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 k = 0.0000 0.2566-0.2558 ( 2572 PWs) bands (ev): -6.3315 -6.3293 -4.7863 -4.7859 1.9584 1.9986 3.0351 3.0787 3.7027 3.7758 3.8077 3.9801 4.1619 4.2525 4.4389 4.5800 4.7288 4.7377 5.2289 5.3544 5.6761 5.7221 5.9092 5.9561 6.8430 6.8439 10.8046 10.8344 11.2598 11.2927 13.4866 13.4888 14.4261 14.4314 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 k = 0.0000 0.3849-0.0000 ( 2560 PWs) bands (ev): -5.8253 -5.8240 -4.4507 -4.4484 1.6918 1.6930 2.2716 2.2919 3.1833 3.3131 3.5999 3.6098 3.9330 3.9545 4.3845 4.4894 4.7417 4.8039 4.9206 4.9815 5.1408 5.1798 6.8242 6.9057 7.0974 7.1137 9.8540 9.8702 11.2081 11.2505 12.8791 12.9168 13.5874 13.6026 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 k = 0.0000 0.3849 0.1279 ( 2584 PWs) bands (ev): -5.8023 -5.8001 -4.4867 -4.4860 1.4883 1.5086 2.3633 2.3826 3.4195 3.4696 3.7571 3.7894 3.9224 3.9530 4.2357 4.4035 4.6549 4.7539 5.1198 5.1913 5.3928 5.4081 6.3818 6.4406 6.8374 6.8573 10.0015 10.0130 11.1815 11.1841 12.8828 12.9143 13.2377 13.2567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.2558 ( 2584 PWs) bands (ev): -5.7739 -5.7711 -4.5332 -4.5331 1.4501 1.4754 2.3679 2.3932 3.5384 3.5873 3.6309 3.7394 3.8820 3.8991 4.4768 4.5100 4.7466 4.7722 5.3496 5.4619 5.6345 5.6718 5.8757 5.9248 6.5906 6.5950 10.1317 10.1323 10.6513 10.6627 13.1931 13.2190 13.5074 13.5668 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 k = 0.0000 0.5132-0.0000 ( 2576 PWs) bands (ev): -5.2845 -5.2838 -4.4101 -4.4093 1.0515 1.0536 1.9755 1.9855 3.1442 3.1828 3.5201 3.5227 3.8501 3.8576 4.5594 4.5961 4.7577 4.7816 4.9421 4.9946 5.2551 5.3601 6.3680 6.4507 7.0125 7.0193 9.3784 9.3798 11.3302 11.3450 12.4001 12.4136 14.0335 14.0748 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 k = 0.0000 0.5132 0.1279 ( 2584 PWs) bands (ev): -5.2716 -5.2697 -4.4204 -4.4197 0.8865 0.8921 2.0098 2.0345 3.3314 3.3573 3.6051 3.6146 3.7664 3.8106 4.2527 4.3074 4.8141 4.8641 5.1754 5.1840 5.6760 5.7632 6.2578 6.2671 6.7412 6.7542 9.3715 9.3817 11.4330 11.4681 11.9321 11.9600 12.9800 13.0047 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 k = 0.0000 0.5132-0.2558 ( 2590 PWs) bands (ev): -5.2528 -5.2510 -4.4393 -4.4387 0.7808 0.7870 2.0807 2.0904 3.3428 3.3573 3.5032 3.5351 3.7565 3.7748 4.4057 4.4461 4.8645 4.8896 5.4789 5.4791 5.7047 5.7320 6.3691 6.3801 6.4249 6.4280 9.5499 9.5585 10.5755 10.5838 11.9743 11.9940 13.0042 13.0097 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 k = 0.1111 0.1925-0.0000 ( 2561 PWs) bands (ev): -6.5211 -6.5201 -4.7177 -4.7155 1.6747 1.6829 3.3253 3.4288 3.5952 3.6412 3.8581 3.9736 4.0727 4.2868 4.3245 4.5045 4.5660 4.7242 5.0361 5.0863 6.3512 6.3738 6.9204 6.9390 6.9930 7.0452 9.9461 9.9536 12.2161 12.2322 13.1861 13.1987 14.2051 14.2668 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 k = 0.1111 0.1925 0.1279 ( 2569 PWs) bands (ev): -6.4897 -6.4881 -4.7866 -4.7852 1.8339 1.8445 3.3762 3.4780 3.5779 3.6694 3.7944 3.8977 4.0646 4.2981 4.4119 4.5318 4.7043 4.8487 5.1171 5.1579 6.1082 6.1431 6.5228 6.5845 6.8141 6.8327 10.4736 10.4927 12.1125 12.1320 13.0556 13.0725 14.1081 14.1304 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 k = 0.1111 0.1925-0.2558 ( 2566 PWs) bands (ev): -6.4560 -6.4540 -4.8566 -4.8561 1.9835 2.0193 3.3880 3.4552 3.6003 3.7739 3.8466 3.9100 4.1590 4.3619 4.4155 4.5256 4.6739 4.7768 5.3082 5.3645 5.7135 5.7947 6.3066 6.3236 6.6384 6.6433 10.9776 11.0020 12.0325 12.0545 12.8873 12.9058 14.0709 14.0749 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 k = 0.1111 0.3208-0.0000 ( 2581 PWs) bands (ev): -6.0370 -6.0357 -4.5070 -4.5045 1.8611 1.8765 2.6792 2.6900 3.3326 3.4729 3.6370 3.7094 3.8376 3.9075 4.1318 4.2864 4.4233 4.5692 4.7396 4.9194 5.6814 5.7092 6.6450 6.6715 7.1002 7.1709 10.3053 10.3287 11.7296 11.7754 13.3475 13.4106 13.7331 13.7678 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 k = 0.1111 0.3208 0.1279 ( 2574 PWs) bands (ev): -6.0105 -6.0084 -4.5551 -4.5538 1.7876 1.8110 2.7274 2.7527 3.2764 3.4371 3.6209 3.7272 4.0637 4.1677 4.3055 4.3747 4.5252 4.6751 4.8275 4.9331 5.6645 5.7164 6.2830 6.3256 6.7323 6.8021 10.5699 10.5911 11.4480 11.4791 13.6382 13.6603 14.0526 14.0802 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 k = 0.1111 0.3208-0.2558 ( 2574 PWs) bands (ev): -5.9807 -5.9780 -4.6085 -4.6080 1.7997 1.8356 2.6809 2.7078 3.2752 3.3792 3.7200 3.7802 3.9644 4.2543 4.3971 4.5415 4.7090 4.8335 5.2486 5.3565 5.6009 5.6817 5.8566 5.8914 6.3039 6.3199 10.5731 10.6000 11.4320 11.4641 13.8480 13.8806 14.0847 14.1033 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 k = 0.1111 0.4491-0.0000 ( 2570 PWs) bands (ev): -5.4578 -5.4565 -4.3805 -4.3787 1.3772 1.3821 2.1542 2.1793 3.1545 3.2235 3.4548 3.5933 3.7413 3.7875 4.1341 4.2304 4.4912 4.6874 4.9371 5.0670 5.2616 5.3634 6.4550 6.4907 6.8596 6.9317 10.0636 10.0899 11.6352 11.6755 12.8626 12.8916 13.6064 13.6759 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 k = 0.1111 0.4491 0.1279 ( 2583 PWs) bands (ev): -5.4406 -5.4383 -4.4003 -4.3996 1.2017 1.2151 2.2171 2.2406 3.1283 3.2489 3.4952 3.5665 3.8675 4.0083 4.1985 4.3255 4.6525 4.7593 4.8810 5.0175 5.5087 5.5942 6.1570 6.1902 6.6905 6.7450 10.1874 10.2031 11.3292 11.3354 12.7191 12.7603 13.5475 13.5689 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 k = 0.1111 0.4491-0.2558 ( 2582 PWs) bands (ev): -5.4181 -5.4153 -4.4296 -4.4288 1.1243 1.1379 2.2311 2.2519 3.0960 3.1791 3.5270 3.6088 3.7506 4.0374 4.3950 4.5303 4.6952 4.8479 5.0832 5.1904 5.6153 5.7669 6.0387 6.0728 6.4050 6.4168 10.1202 10.1264 10.9770 11.0025 12.8600 12.8934 13.6780 13.6938 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 k = 0.1111 0.5774-0.0000 ( 2580 PWs) bands (ev): -5.1249 -5.1239 -4.4037 -4.4032 1.0145 1.0168 2.0137 2.0190 3.1621 3.2117 3.4155 3.5584 3.6878 3.7048 4.0572 4.1958 4.6214 4.7544 4.8864 4.9283 5.6205 5.7317 6.2800 6.3241 6.5689 6.6271 9.8115 9.8394 11.7335 11.7559 12.6778 12.7000 13.6674 13.7542 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 k = 0.1111 0.5774 0.1279 ( 2581 PWs) bands (ev): -5.1140 -5.1126 -4.4099 -4.4088 0.8843 0.8888 2.0193 2.0467 3.1129 3.2631 3.4193 3.4807 3.7214 3.9355 4.2439 4.2837 4.6500 4.6836 4.8191 4.9370 5.7650 5.8891 6.3052 6.3541 6.4814 6.5449 9.7680 9.7838 11.6181 11.6859 12.1896 12.2034 13.5084 13.5356 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 k = 0.1111 0.5774-0.2558 ( 2598 PWs) bands (ev): -5.1026 -5.1014 -4.4157 -4.4151 0.7645 0.7703 2.0802 2.0898 3.0847 3.1718 3.3622 3.4544 3.6894 3.9522 4.4081 4.5000 4.7290 4.8895 4.9849 5.0981 5.6740 5.7843 6.0699 6.0826 6.6997 6.7243 9.9044 9.9160 10.9235 10.9386 12.0482 12.0531 13.5438 13.5609 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 k = 0.2222 0.3849-0.0000 ( 2583 PWs) bands (ev): -5.5289 -5.5274 -4.3662 -4.3641 1.6498 1.6568 2.3566 2.3928 3.0581 3.0880 3.2931 3.4808 3.6256 3.7160 3.9399 4.1325 4.2703 4.5062 4.9707 5.2334 5.4531 5.5516 5.9521 6.0054 7.0238 7.0988 10.5856 10.6386 12.3961 12.4103 12.5774 12.6907 13.7125 13.7240 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 k = 0.2222 0.3849 0.1279 ( 2573 PWs) bands (ev): -5.5082 -5.5060 -4.3943 -4.3931 1.5404 1.5567 2.4249 2.4400 2.6812 2.7500 3.5842 3.6853 3.9327 4.0775 4.1408 4.2473 4.4098 4.6395 4.7980 4.9848 5.6051 5.6517 5.7024 5.7852 6.8595 6.9251 10.5124 10.5316 11.8524 11.8796 13.2157 13.2873 14.1699 14.1795 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 k = 0.2222 0.3849-0.2558 ( 2578 PWs) bands (ev): -5.4864 -5.4834 -4.4239 -4.4229 1.4514 1.4627 2.3818 2.4139 2.6612 2.7163 3.6494 3.6889 3.9154 4.2021 4.3058 4.4288 4.6599 4.8110 5.1532 5.2396 5.2850 5.3684 5.7652 5.8865 6.4115 6.4309 10.4098 10.4268 11.9632 11.9898 13.3954 13.4873 14.0364 14.1049 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 k = 0.2222 0.5132-0.0000 ( 2591 PWs) bands (ev): -5.0663 -5.0645 -4.3503 -4.3491 1.2207 1.2244 2.2507 2.2736 2.8770 2.9079 3.1942 3.3186 3.3776 3.5846 3.8582 4.0636 4.3715 4.6304 4.9177 5.0331 5.6193 5.6961 5.8963 5.9825 6.6303 6.6937 10.3135 10.3869 12.2766 12.3102 13.2779 13.3775 13.7115 13.7315 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 k = 0.2222 0.5132 0.1279 ( 2588 PWs) bands (ev): -5.0580 -5.0557 -4.3529 -4.3518 1.1178 1.1281 2.2170 2.2529 2.5687 2.6090 3.3702 3.4659 3.8158 4.0329 4.1212 4.1851 4.3677 4.5801 4.7564 4.8336 5.3530 5.4201 6.0743 6.1269 6.7233 6.7495 10.6647 10.7216 11.5098 11.5484 13.1197 13.1530 13.6016 13.6632 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 k = 0.2222 0.5132-0.2558 ( 2592 PWs) bands (ev): -5.0479 -5.0454 -4.3581 -4.3569 1.0419 1.0519 2.0640 2.1041 2.6178 2.6445 3.4939 3.5760 3.8131 4.0206 4.2901 4.3876 4.5784 4.7410 4.8111 4.8533 5.0369 5.1471 6.0614 6.1230 6.8652 6.8940 10.4841 10.4937 11.7452 11.7692 12.5803 12.6252 13.7203 13.7612 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 k = 0.3333 0.5774-0.0000 ( 2607 PWs) bands (ev): -4.8771 -4.8747 -4.3597 -4.3588 1.1927 1.1942 2.4394 2.4716 2.5665 2.5898 2.9330 3.0419 3.4050 3.4430 3.9287 4.1742 4.2081 4.5964 4.8820 5.0650 5.3503 5.4858 6.2625 6.3325 6.4011 6.4175 10.1540 10.2418 12.4792 12.4871 13.8107 13.9468 14.3739 14.3859 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 k = 0.3333 0.5774 0.1279 ( 2598 PWs) bands (ev): -4.8774 -4.8750 -4.3500 -4.3492 1.1446 1.1473 2.0905 2.1075 2.5190 2.5276 3.1922 3.2571 3.9203 3.9247 4.1136 4.1809 4.1944 4.5495 4.7248 4.8030 5.0688 5.1500 6.3192 6.3386 6.6903 6.7160 10.7643 10.8613 11.6247 11.6277 12.9309 13.0450 13.9196 13.9636 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 k = 0.3333 0.5774-0.2558 ( 2580 PWs) bands (ev): -4.8776 -4.8753 -4.3403 -4.3395 1.1002 1.1063 1.8220 1.8374 2.5911 2.6108 3.5394 3.5577 3.7767 3.9085 4.2035 4.2331 4.4778 4.6752 4.7329 4.7431 4.7827 4.8661 6.2240 6.2354 7.0303 7.0458 10.9697 10.9721 11.8090 11.9301 12.3349 12.4450 12.8386 12.8919 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 k = 0.0000-0.1283 0.1279 ( 2564 PWs) bands (ev): -6.7518 -6.7509 -4.9383 -4.9373 1.7109 1.7151 3.4885 3.5151 3.7226 3.7455 3.9560 4.0463 4.3238 4.3356 4.4337 4.4795 5.1495 5.1749 6.1015 6.1135 6.1965 6.2270 6.4655 6.4800 7.1852 7.1874 10.2731 10.2780 12.2094 12.2257 12.7636 12.7750 13.7167 13.7241 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 k = 0.0000-0.2566 0.1279 ( 2580 PWs) bands (ev): -6.3634 -6.3618 -4.7227 -4.7211 1.9063 1.9087 3.0209 3.0778 3.6587 3.6592 3.8575 3.9216 4.0993 4.1029 4.3069 4.3660 4.5936 4.6381 5.4400 5.4713 5.6520 5.6858 6.3882 6.4863 7.1055 7.1097 10.2049 10.2294 11.5004 11.5334 13.6803 13.6964 14.3632 14.3642 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 k = 0.0000-0.3849 0.1279 ( 2584 PWs) bands (ev): -5.7983 -5.7966 -4.4958 -4.4943 1.6542 1.6629 2.2174 2.2245 3.4633 3.5293 3.7065 3.7235 3.8240 3.8843 4.3150 4.3322 4.6948 4.6976 5.0912 5.1673 5.3097 5.3605 6.6305 6.7308 6.9172 6.9230 9.7271 9.7551 10.8918 10.9490 13.0105 13.0513 14.5224 14.5255 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 k = 0.0000-0.5132 0.1279 ( 2584 PWs) bands (ev): -5.2663 -5.2658 -4.4286 -4.4276 0.9318 0.9351 1.9821 2.0057 3.3162 3.3552 3.6004 3.6080 3.7549 3.7872 4.2621 4.2828 4.8322 4.8362 5.1304 5.1861 5.5091 5.6410 6.4876 6.5775 6.7729 6.7735 9.2809 9.2870 10.9883 11.0526 12.2165 12.2358 13.4988 13.5368 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 k =-0.1111-0.3208 0.1279 ( 2574 PWs) bands (ev): -6.0089 -6.0070 -4.5589 -4.5573 1.8927 1.9070 2.5877 2.6100 3.3191 3.4614 3.7008 3.7996 3.8720 4.1431 4.2483 4.4403 4.5671 4.6304 4.7824 4.9245 5.6038 5.6382 6.5405 6.5607 6.6832 6.7734 10.2423 10.2682 11.6662 11.7087 13.5191 13.5749 14.0658 14.0873 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 k =-0.1111-0.4491 0.1279 ( 2583 PWs) bands (ev): -5.4363 -5.4346 -4.4085 -4.4072 1.2885 1.2944 2.1310 2.1522 3.1166 3.2434 3.6037 3.6192 3.7463 3.9634 4.2582 4.3869 4.5340 4.6183 4.8280 4.9586 5.5004 5.5680 6.3365 6.3530 6.7872 6.8636 9.8371 9.8517 11.4051 11.4646 12.9145 12.9538 13.6992 13.7213 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 k =-0.2222-0.5132 0.1279 ( 2588 PWs) bands (ev): -5.0563 -5.0543 -4.3553 -4.3542 1.1424 1.1452 2.1628 2.1881 2.6071 2.6619 3.3986 3.4682 3.8187 4.0084 4.0706 4.1839 4.3604 4.5540 4.7511 4.8365 5.3819 5.4575 6.0364 6.0952 6.7741 6.8271 10.4138 10.4527 12.0786 12.1292 12.6119 12.6780 13.6393 13.6792 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 the Fermi energy is 7.8334 ev ! total energy = -131.40083020 Ry Harris-Foulkes estimate = -131.40083020 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -19.35657513 Ry hartree contribution = 28.46829215 Ry xc contribution = -35.33059733 Ry ewald contribution = -105.18194989 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AlAgS2.save init_run : 5.76s CPU 19.74s WALL ( 1 calls) electrons : 58.77s CPU 61.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.89s CPU 2.82s WALL ( 1 calls) potinit : 0.16s CPU 2.61s WALL ( 1 calls) Called by electrons: c_bands : 47.93s CPU 48.55s WALL ( 11 calls) sum_band : 8.17s CPU 8.85s WALL ( 11 calls) v_of_rho : 0.09s CPU 1.60s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.61s WALL ( 11 calls) newd : 1.87s CPU 2.33s WALL ( 11 calls) mix_rho : 0.59s CPU 1.45s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.22s WALL ( 989 calls) cegterg : 44.77s CPU 45.01s WALL ( 473 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.25s WALL ( 473 calls) addusdens : 0.40s CPU 0.47s WALL ( 11 calls) Called by *egterg: h_psi : 27.31s CPU 28.57s WALL ( 1875 calls) s_psi : 3.67s CPU 3.84s WALL ( 1875 calls) g_psi : 0.02s CPU 0.04s WALL ( 1359 calls) cdiaghg : 8.54s CPU 8.35s WALL ( 1789 calls) cegterg:over : 2.75s CPU 2.37s WALL ( 1359 calls) cegterg:upda : 0.12s CPU 0.39s WALL ( 1359 calls) cegterg:last : 0.06s CPU 0.19s WALL ( 473 calls) Called by h_psi: h_psi:vloc : 20.53s CPU 21.07s WALL ( 1875 calls) h_psi:vnl : 6.76s CPU 7.44s WALL ( 1875 calls) add_vuspsi : 2.22s CPU 2.91s WALL ( 1875 calls) General routines calbec : 6.37s CPU 6.17s WALL ( 2348 calls) fft : 0.47s CPU 1.64s WALL ( 211 calls) fftw : 23.72s CPU 24.21s WALL ( 190976 calls) Parallel routines fft_scatter : 15.43s CPU 15.65s WALL ( 191187 calls) PWSCF : 1m12.40s CPU 2m 1.33s WALL This run was terminated on: 18: 8:12 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=