Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:15: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 32 9 4649 1310 201 Max 76 33 10 4659 1344 206 Sum 2721 1181 337 167511 47857 7321 bravais-lattice index = 14 lattice parameter (alat) = 8.3507 a.u. unit-cell volume = 1136.3897 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.350699 celldm(2)= 1.159538 celldm(3)= 1.682960 celldm(4)= 0.000698 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.159538 0.000000 ) a(3) = ( 0.000000 0.001175 1.682960 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.862412 -0.000602 ) b(3) = ( 0.000000 0.000000 0.594191 ) PseudoPot. # 1 for Ag read from file: /users/gautes/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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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) Te 6.00 127.60000 Te( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1980638), wk = 0.0333333 k( 3) = ( 0.0000000 0.2156030 -0.0001505), wk = 0.0333333 k( 4) = ( 0.0000000 0.2156030 0.1979133), wk = 0.0333333 k( 5) = ( 0.0000000 0.2156030 -0.1982143), wk = 0.0333333 k( 6) = ( 0.0000000 -0.4312061 0.0003010), wk = 0.0166667 k( 7) = ( 0.0000000 -0.4312061 0.1983648), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.1980638), wk = 0.0666667 k( 10) = ( 0.2000000 0.2156030 -0.0001505), wk = 0.0666667 k( 11) = ( 0.2000000 0.2156030 0.1979133), wk = 0.0666667 k( 12) = ( 0.2000000 0.2156030 -0.1982143), wk = 0.0666667 k( 13) = ( 0.2000000 -0.4312061 0.0003010), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4312061 0.1983648), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.1980638), wk = 0.0666667 k( 17) = ( 0.4000000 0.2156030 -0.0001505), wk = 0.0666667 k( 18) = ( 0.4000000 0.2156030 0.1979133), wk = 0.0666667 k( 19) = ( 0.4000000 0.2156030 -0.1982143), wk = 0.0666667 k( 20) = ( 0.4000000 -0.4312061 0.0003010), wk = 0.0333333 k( 21) = ( 0.4000000 -0.4312061 0.1983648), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 167511 G-vectors FFT dimensions: ( 60, 64, 96) Smooth grid: 47857 G-vectors FFT dimensions: ( 40, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 348, 82) NL pseudopotentials 0.72 Mb ( 174, 272) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.04 Mb ( 4650) G-vector shells 0.03 Mb ( 4444) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 348, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 67.99812, renormalised to 68.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 48.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.36E-04, avg # of iterations = 2.9 total cpu time spent up to now is 16.8 secs total energy = -452.51371453 Ry Harris-Foulkes estimate = -452.82895766 Ry estimated scf accuracy < 0.39296550 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-04, avg # of iterations = 3.9 total cpu time spent up to now is 24.4 secs total energy = -452.52910407 Ry Harris-Foulkes estimate = -453.07836710 Ry estimated scf accuracy < 1.34958283 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-04, avg # of iterations = 2.6 total cpu time spent up to now is 30.3 secs total energy = -452.74028232 Ry Harris-Foulkes estimate = -452.75983074 Ry estimated scf accuracy < 0.04183687 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-05, avg # of iterations = 3.5 total cpu time spent up to now is 36.7 secs total energy = -452.75211474 Ry Harris-Foulkes estimate = -452.75459837 Ry estimated scf accuracy < 0.00472138 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-06, avg # of iterations = 3.9 total cpu time spent up to now is 43.8 secs total energy = -452.75247726 Ry Harris-Foulkes estimate = -452.75660795 Ry estimated scf accuracy < 0.01432674 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-06, avg # of iterations = 3.0 total cpu time spent up to now is 49.3 secs total energy = -452.75424507 Ry Harris-Foulkes estimate = -452.75436069 Ry estimated scf accuracy < 0.00026872 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 3.0 total cpu time spent up to now is 55.4 secs total energy = -452.75432330 Ry Harris-Foulkes estimate = -452.75434018 Ry estimated scf accuracy < 0.00003758 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 2.1 total cpu time spent up to now is 60.9 secs total energy = -452.75432982 Ry Harris-Foulkes estimate = -452.75433365 Ry estimated scf accuracy < 0.00001176 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 2.0 total cpu time spent up to now is 66.0 secs total energy = -452.75433029 Ry Harris-Foulkes estimate = -452.75433179 Ry estimated scf accuracy < 0.00000401 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.9 secs total energy = -452.75433085 Ry Harris-Foulkes estimate = -452.75433095 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 3.9 total cpu time spent up to now is 78.4 secs total energy = -452.75433096 Ry Harris-Foulkes estimate = -452.75433098 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 2.2 total cpu time spent up to now is 83.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5985 PWs) bands (ev): -2.1806 -2.1806 -0.9598 -0.9598 0.6225 0.6225 1.5568 1.5568 3.7773 3.7773 4.4837 4.4837 4.9595 4.9595 5.0988 5.0988 5.8975 5.8975 5.9805 5.9805 6.2557 6.2557 6.3500 6.3500 6.5067 6.5067 6.5698 6.5698 6.8773 6.8773 7.0118 7.0118 7.1141 7.1141 7.2574 7.2574 7.2892 7.2892 7.4203 7.4203 7.6178 7.6178 7.7279 7.7279 7.8236 7.8236 7.9895 7.9895 8.1416 8.1416 8.3456 8.3456 8.5876 8.5876 9.1291 9.1291 9.7076 9.7076 9.9654 9.9654 11.4369 11.4369 11.6143 11.6143 11.8586 11.8586 12.2257 12.2257 12.2763 12.2763 12.9771 12.9771 13.2913 13.2913 13.5692 13.5692 13.9041 13.9041 13.9208 13.9208 14.6313 14.6313 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 0.0001 0.0001 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 0.1981 ( 5962 PWs) bands (ev): -1.9487 -1.9487 -1.3483 -1.3483 0.7997 0.7997 1.2667 1.2667 4.5930 4.5930 4.7692 4.7692 5.2381 5.2381 5.4638 5.4638 5.6265 5.6265 5.8187 5.8187 5.9921 5.9921 6.1054 6.1054 6.3087 6.3087 6.4325 6.4325 6.7299 6.7299 6.9392 6.9392 7.0798 7.0798 7.1219 7.1219 7.3182 7.3182 7.3613 7.3613 7.5760 7.5760 7.7756 7.7756 7.9964 7.9964 8.0730 8.0730 8.1510 8.1510 8.2666 8.2666 8.4551 8.4551 8.6732 8.6732 9.1244 9.1244 10.3266 10.3266 11.1840 11.1840 11.7693 11.7693 12.0105 12.0105 12.3282 12.3282 12.4679 12.4679 12.8078 12.8078 12.9468 12.9468 13.4833 13.4833 15.1760 15.1760 15.3736 15.3736 15.6600 15.6600 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 0.9979 0.9979 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 0.2156-0.0002 ( 5981 PWs) bands (ev): -1.8674 -1.8674 -0.7704 -0.7704 0.2665 0.2665 0.6880 0.6880 4.1616 4.1616 5.0904 5.0904 5.2779 5.2779 5.5011 5.5011 5.8662 5.8662 6.0698 6.0698 6.1415 6.1415 6.2434 6.2434 6.3867 6.3867 6.6172 6.6172 6.7944 6.7944 6.8827 6.8827 7.0648 7.0648 7.1063 7.1063 7.1924 7.1924 7.3991 7.3991 7.5336 7.5336 7.6218 7.6218 7.7832 7.7832 7.9526 7.9526 8.1307 8.1307 8.4612 8.4612 8.5623 8.5623 9.0492 9.0492 9.4365 9.4365 9.9549 9.9549 10.5827 10.5827 10.9985 10.9985 11.6656 11.6656 11.8103 11.8103 12.7295 12.7295 12.9446 12.9446 13.3614 13.3614 14.2053 14.2053 14.4548 14.4548 14.6313 14.6313 14.7317 14.7317 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 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 0.2156 0.1979 ( 5971 PWs) bands (ev): -1.6535 -1.6535 -1.1053 -1.1053 0.3681 0.3681 0.5803 0.5803 4.8001 4.8001 5.0391 5.0391 5.2970 5.2970 5.5015 5.5015 5.8047 5.8047 5.9991 5.9991 6.1900 6.1900 6.2325 6.2325 6.4110 6.4110 6.4579 6.4579 6.5886 6.5886 6.7930 6.7930 7.0756 7.0756 7.1787 7.1787 7.2444 7.2444 7.4083 7.4083 7.5156 7.5156 7.6373 7.6373 7.7792 7.7792 7.9531 7.9531 8.1603 8.1603 8.3454 8.3454 8.7020 8.7020 8.8238 8.8238 9.2592 9.2592 10.3065 10.3065 10.6244 10.6244 11.0660 11.0660 11.5528 11.5528 11.5963 11.5963 11.9239 11.9239 12.3839 12.3839 13.4013 13.4013 13.5417 13.5417 15.4855 15.4855 16.0106 16.0106 16.0852 16.0852 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 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 0.2156-0.1982 ( 5970 PWs) bands (ev): -1.6508 -1.6508 -1.1089 -1.1089 0.3587 0.3587 0.5909 0.5909 4.8009 4.8009 4.9963 4.9963 5.3603 5.3603 5.4661 5.4661 5.8055 5.8055 6.0237 6.0237 6.1314 6.1314 6.2697 6.2697 6.4185 6.4185 6.4666 6.4666 6.6370 6.6370 6.8517 6.8517 7.0433 7.0433 7.1627 7.1627 7.2357 7.2357 7.3771 7.3771 7.4957 7.4957 7.6405 7.6405 7.7892 7.7892 8.0017 8.0017 8.1117 8.1117 8.2815 8.2815 8.6857 8.6857 8.8571 8.8571 9.2518 9.2518 10.3367 10.3367 10.6357 10.6357 11.0275 11.0275 11.5125 11.5125 11.6495 11.6495 11.9159 11.9159 12.4120 12.4120 13.4013 13.4013 13.5706 13.5706 15.4038 15.4038 16.0293 16.0293 16.0937 16.0937 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 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 = 0.0000-0.4312 0.0003 ( 5972 PWs) bands (ev): -1.1761 -1.1761 -0.7391 -0.7391 -0.1454 -0.1454 -0.1396 -0.1396 4.8885 4.8885 5.4020 5.4020 5.5422 5.5422 5.6103 5.6103 5.8055 5.8055 6.0294 6.0294 6.1505 6.1505 6.3359 6.3359 6.3399 6.3399 6.5709 6.5709 6.5810 6.5810 6.8149 6.8149 7.0336 7.0336 7.0874 7.0874 7.1961 7.1961 7.3227 7.3227 7.3543 7.3543 7.4895 7.4895 7.5922 7.5922 7.9216 7.9216 7.9452 7.9452 8.2958 8.2958 9.1199 9.1199 9.1559 9.1559 9.3091 9.3091 9.9220 9.9220 10.0946 10.0946 10.4029 10.4029 11.2832 11.2832 11.8205 11.8205 12.0040 12.0040 12.4565 12.4565 14.7264 14.7264 15.3413 15.3413 15.3466 15.3466 15.5839 15.5839 15.9763 15.9763 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 0.9987 0.9987 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 = 0.0000-0.4312 0.1984 ( 5971 PWs) bands (ev): -1.0045 -1.0045 -0.7130 -0.7130 -0.3261 -0.3261 -0.2458 -0.2458 5.1332 5.1332 5.2337 5.2337 5.3554 5.3554 5.7208 5.7208 5.8087 5.8087 6.1034 6.1034 6.1641 6.1641 6.3309 6.3309 6.4722 6.4722 6.5760 6.5760 6.6162 6.6162 6.8140 6.8140 7.0082 7.0082 7.0683 7.0683 7.1861 7.1861 7.2807 7.2807 7.3962 7.3962 7.4776 7.4776 7.6226 7.6226 7.8494 7.8494 8.1490 8.1490 8.4174 8.4174 9.0186 9.0186 9.5825 9.5825 9.8960 9.8960 9.9377 9.9377 10.1182 10.1182 10.3755 10.3755 10.8119 10.8119 10.9394 10.9394 11.2843 11.2843 11.5236 11.5236 14.8132 14.8132 14.9093 14.9093 15.7019 15.7019 15.8679 15.8679 16.6839 16.6839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 6020 PWs) bands (ev): -1.9229 -1.9229 -0.7950 -0.7950 0.4351 0.4351 1.1611 1.1611 4.0794 4.0794 4.6801 4.6801 5.1208 5.1208 5.4195 5.4195 5.7733 5.7733 5.9485 5.9485 6.0773 6.0773 6.3093 6.3093 6.3731 6.3731 6.5754 6.5754 6.8285 6.8285 6.9441 6.9441 7.0565 7.0565 7.1062 7.1062 7.3195 7.3195 7.3634 7.3634 7.5625 7.5625 7.6947 7.6947 7.7347 7.7347 7.8938 7.8938 8.1140 8.1140 8.2993 8.2993 8.6517 8.6517 9.5872 9.5872 9.9824 9.9824 10.2184 10.2184 10.4274 10.4274 10.5463 10.5463 10.7998 10.7998 11.4520 11.4520 12.0611 12.0611 12.4815 12.4815 12.8464 12.8464 13.8017 13.8017 14.6584 14.6584 15.0398 15.0398 16.0980 16.0980 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 0.9200 0.9200 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 = 0.2000-0.0000 0.1981 ( 5989 PWs) bands (ev): -1.7036 -1.7036 -1.1458 -1.1458 0.5828 0.5828 0.9519 0.9519 4.7861 4.7861 4.9549 4.9549 5.2103 5.2103 5.5093 5.5093 5.6943 5.6943 5.8552 5.8552 6.0801 6.0801 6.1737 6.1737 6.2945 6.2945 6.4372 6.4372 6.6238 6.6238 6.7373 6.7373 7.0476 7.0476 7.1696 7.1696 7.2419 7.2419 7.3283 7.3283 7.6027 7.6027 7.7215 7.7215 7.8083 7.8083 8.0631 8.0631 8.1570 8.1570 8.3048 8.3048 8.6010 8.6010 8.8186 8.8186 9.0927 9.0927 9.3726 9.3726 10.5453 10.5453 11.4133 11.4133 11.6951 11.6951 11.8946 11.8946 12.1432 12.1432 12.6284 12.6284 13.1813 13.1813 13.6229 13.6229 14.4448 14.4448 15.4891 15.4891 16.1572 16.1572 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 0.0268 0.0268 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 = 0.2000 0.2156-0.0002 ( 5996 PWs) bands (ev): -1.6240 -1.6240 -0.6322 -0.6322 0.2340 0.2340 0.5469 0.5469 4.4447 4.4447 4.7206 4.7206 5.2801 5.2801 5.6069 5.6069 5.7788 5.7788 6.0061 6.0061 6.1887 6.1887 6.2946 6.2946 6.3469 6.3469 6.4884 6.4884 6.5508 6.5508 6.7687 6.7687 7.0030 7.0030 7.0358 7.0358 7.2414 7.2414 7.3635 7.3635 7.4482 7.4482 7.5907 7.5907 7.7256 7.7256 7.9025 7.9025 8.1344 8.1344 8.3688 8.3688 8.7723 8.7723 8.9251 8.9251 9.2261 9.2261 10.0649 10.0649 10.4905 10.4905 10.6989 10.6989 11.1661 11.1661 11.4027 11.4027 12.5553 12.5553 13.1756 13.1756 13.5581 13.5581 14.3609 14.3609 14.8720 14.8720 15.1124 15.1124 15.6590 15.6590 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 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 = 0.2000 0.2156 0.1979 ( 5984 PWs) bands (ev): -1.4255 -1.4255 -0.9262 -0.9262 0.3073 0.3073 0.4770 0.4770 4.7453 4.7453 5.0110 5.0110 5.2556 5.2556 5.4168 5.4168 5.6659 5.6659 5.7919 5.7919 6.1272 6.1272 6.2618 6.2618 6.3628 6.3628 6.5026 6.5026 6.5915 6.5915 6.8115 6.8115 7.0414 7.0414 7.1024 7.1024 7.2660 7.2660 7.3523 7.3523 7.4984 7.4984 7.6450 7.6450 7.7148 7.7148 8.0049 8.0049 8.1818 8.1818 8.5342 8.5342 8.8628 8.8628 8.9869 8.9869 9.2309 9.2309 9.5644 9.5644 9.7447 9.7447 10.2113 10.2113 11.2383 11.2383 12.0738 12.0738 12.7863 12.7863 13.2407 13.2407 13.5555 13.5555 14.1423 14.1423 14.8713 14.8713 15.2038 15.2038 16.0666 16.0666 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 0.8196 0.8196 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 = 0.2000 0.2156-0.1982 ( 5980 PWs) bands (ev): -1.4222 -1.4222 -0.9309 -0.9309 0.3093 0.3093 0.4752 0.4752 4.7416 4.7416 4.9976 4.9976 5.2622 5.2622 5.4242 5.4242 5.6820 5.6820 5.8223 5.8223 6.1272 6.1272 6.2027 6.2027 6.3666 6.3666 6.5199 6.5199 6.5885 6.5885 6.8226 6.8226 7.0452 7.0452 7.1052 7.1052 7.2596 7.2596 7.3554 7.3554 7.4961 7.4961 7.6347 7.6347 7.7666 7.7666 7.9948 7.9948 8.1855 8.1855 8.5570 8.5570 8.8088 8.8088 8.9541 8.9541 9.1689 9.1689 9.5540 9.5540 9.7604 9.7604 10.2367 10.2367 11.2672 11.2672 12.1136 12.1136 12.8143 12.8143 13.1434 13.1434 13.5438 13.5438 14.1386 14.1386 14.9755 14.9755 15.3992 15.3992 16.0233 16.0233 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 0.1957 0.1957 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 = 0.2000-0.4312 0.0003 ( 5972 PWs) bands (ev): -0.9751 -0.9751 -0.5785 -0.5785 -0.1186 -0.1186 -0.1076 -0.1076 5.0731 5.0731 5.1931 5.1931 5.2085 5.2085 5.6139 5.6139 5.7373 5.7373 5.8330 5.8330 6.0217 6.0217 6.0759 6.0759 6.2698 6.2698 6.3761 6.3761 6.5503 6.5503 6.6977 6.6977 7.0460 7.0460 7.1247 7.1247 7.2165 7.2165 7.2554 7.2554 7.4220 7.4220 7.5486 7.5486 7.6273 7.6273 7.9027 7.9027 7.9829 7.9829 8.2614 8.2614 8.4558 8.4558 8.8209 8.8209 9.0382 9.0382 9.1461 9.1461 11.2826 11.2826 11.3601 11.3601 11.9593 11.9593 12.0990 12.0990 12.3147 12.3147 12.4634 12.4634 13.7069 13.7069 14.1931 14.1931 14.9795 14.9795 15.5414 15.5414 16.6814 16.6815 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 0.4159 0.4159 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 = 0.2000-0.4312 0.1984 ( 5978 PWs) bands (ev): -0.8274 -0.8274 -0.5750 -0.5750 -0.2408 -0.2408 -0.1772 -0.1772 4.9282 4.9282 5.0154 5.0154 5.2391 5.2391 5.4979 5.4979 5.6373 5.6373 5.9274 5.9274 6.0377 6.0377 6.1230 6.1230 6.4042 6.4042 6.4849 6.4849 6.6125 6.6125 6.7316 6.7316 7.0766 7.0766 7.1692 7.1692 7.2438 7.2438 7.3009 7.3009 7.4527 7.4527 7.5327 7.5327 7.6830 7.6830 7.8703 7.8703 8.3109 8.3109 8.6079 8.6079 8.7252 8.7252 8.9160 8.9160 9.0872 9.0872 9.2434 9.2434 10.0732 10.0732 10.4425 10.4425 11.8720 11.8720 12.1459 12.1459 12.2977 12.2977 12.4394 12.4394 13.7061 13.7061 14.2808 14.2808 15.1032 15.1032 15.7674 15.7674 16.8770 16.8770 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 0.0221 0.0221 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 = 0.4000-0.0000-0.0000 ( 5988 PWs) bands (ev): -1.2239 -1.2239 -0.3223 -0.3223 -0.2234 -0.2234 0.3917 0.3917 4.7177 4.7177 5.1375 5.1375 5.3972 5.3972 5.4761 5.4761 5.7574 5.7574 5.9380 5.9380 6.0622 6.0622 6.1761 6.1761 6.3839 6.3839 6.4646 6.4646 6.5999 6.5999 6.9674 6.9674 7.1476 7.1476 7.2029 7.2029 7.2735 7.2735 7.3501 7.3501 7.4885 7.4885 7.6034 7.6034 7.7379 7.7379 7.9930 7.9930 8.1231 8.1231 8.3396 8.3396 8.5082 8.5082 8.6919 8.6919 8.7761 8.7761 9.5037 9.5037 9.8568 9.8568 10.3355 10.3355 10.8164 10.8164 10.8791 10.8791 11.6948 11.6948 12.0725 12.0725 12.8988 12.8988 14.3267 14.3267 15.3188 15.3188 16.0280 16.0280 16.2707 16.2707 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 0.8332 0.8332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1981 ( 6011 PWs) bands (ev): -1.0370 -1.0370 -0.5873 -0.5873 -0.0935 -0.0935 0.2201 0.2201 5.1466 5.1466 5.3539 5.3539 5.4704 5.4704 5.5813 5.5813 5.8135 5.8135 5.9635 5.9635 6.0557 6.0557 6.2144 6.2144 6.2845 6.2845 6.4047 6.4047 6.5106 6.5106 6.6598 6.6598 6.9911 6.9911 7.0386 7.0386 7.1449 7.1449 7.2613 7.2613 7.4178 7.4178 7.5623 7.5623 7.6556 7.6556 7.8866 7.8866 8.0271 8.0271 8.3533 8.3533 8.6904 8.6904 8.9254 8.9254 9.1369 9.1369 9.6789 9.6789 9.8810 9.8810 10.0666 10.0666 10.5781 10.5781 10.6528 10.6528 11.4904 11.4904 12.1146 12.1146 13.6504 13.6504 14.8680 14.8680 15.2860 15.2860 15.7778 15.7778 16.1251 16.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1841 0.1841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2156-0.0002 ( 6003 PWs) bands (ev): -0.9879 -0.9879 -0.2592 -0.2592 -0.1548 -0.1548 0.2222 0.2222 4.3838 4.3838 4.9491 4.9491 5.0735 5.0735 5.5337 5.5337 5.5834 5.5834 5.9543 5.9543 6.0855 6.0855 6.2274 6.2274 6.4055 6.4055 6.4723 6.4723 6.5688 6.5688 6.8082 6.8082 7.0397 7.0397 7.1411 7.1411 7.2384 7.2384 7.3466 7.3466 7.4408 7.4408 7.6015 7.6015 7.6602 7.6602 7.8334 7.8334 8.0229 8.0229 8.3434 8.3434 8.4671 8.4671 8.5534 8.5534 8.8759 8.8759 9.2195 9.2195 9.9567 9.9567 10.6934 10.6934 11.2395 11.2395 11.6542 11.6542 12.1295 12.1295 13.2811 13.2811 13.6456 13.6456 14.1078 14.1078 15.2600 15.2600 16.1897 16.1897 16.8235 16.8235 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 0.0701 0.0701 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 = 0.4000 0.2156 0.1979 ( 5994 PWs) bands (ev): -0.8310 -0.8310 -0.4587 -0.4587 -0.0758 -0.0758 0.1352 0.1352 4.6029 4.6029 4.9457 4.9457 5.1548 5.1548 5.3726 5.3726 5.5880 5.5880 5.8885 5.8885 5.9788 5.9788 6.1706 6.1706 6.4072 6.4072 6.4593 6.4593 6.5454 6.5454 6.6539 6.6539 7.0337 7.0337 7.1164 7.1164 7.2526 7.2526 7.3022 7.3022 7.4065 7.4065 7.5438 7.5438 7.6357 7.6357 7.8642 7.8642 8.2161 8.2161 8.3388 8.3388 8.5958 8.5958 8.8014 8.8014 9.0334 9.0334 9.4759 9.4759 10.0781 10.0781 10.6043 10.6043 11.3819 11.3819 11.8893 11.8893 12.1114 12.1114 12.8729 12.8729 13.0932 13.0932 13.7120 13.7120 14.2587 14.2587 15.6933 15.6933 17.0103 17.0103 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 0.2221 0.2221 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 = 0.4000 0.2156-0.1982 ( 5995 PWs) bands (ev): -0.8266 -0.8266 -0.4657 -0.4657 -0.0619 -0.0619 0.1214 0.1214 4.5848 4.5848 4.9550 4.9550 5.1840 5.1840 5.3494 5.3494 5.6418 5.6418 5.8608 5.8608 6.0155 6.0155 6.1665 6.1665 6.3989 6.3989 6.4519 6.4519 6.5044 6.5044 6.6287 6.6287 7.0599 7.0599 7.1748 7.1748 7.2395 7.2395 7.2728 7.2728 7.4208 7.4208 7.5163 7.5163 7.6695 7.6695 7.8222 7.8222 8.1906 8.1906 8.4242 8.4242 8.6244 8.6244 8.7293 8.7293 9.0331 9.0331 9.4441 9.4441 10.0681 10.0681 10.5229 10.5229 11.4240 11.4240 11.9623 11.9623 12.1036 12.1036 12.8074 12.8074 13.2160 13.2160 13.7888 13.7888 14.2280 14.2280 15.6124 15.6124 16.9860 16.9860 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 0.9999 0.9999 0.3367 0.3367 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 = 0.4000-0.4312 0.0003 ( 5992 PWs) bands (ev): -0.5401 -0.5401 -0.2696 -0.2696 -0.1028 -0.1028 -0.0703 -0.0703 4.0364 4.0364 4.3458 4.3458 5.2046 5.2046 5.6690 5.6690 5.8458 5.8458 6.0253 6.0253 6.0470 6.0470 6.1679 6.1679 6.3477 6.3477 6.4405 6.4405 6.6351 6.6351 6.7429 6.7429 6.9410 6.9410 6.9953 6.9953 7.1880 7.1880 7.2529 7.2529 7.4457 7.4457 7.4857 7.4857 7.6101 7.6101 7.6513 7.6513 7.9808 7.9808 8.0648 8.0648 8.4063 8.4063 8.5537 8.5537 8.8022 8.8022 8.9907 8.9907 9.6727 9.6727 11.0702 11.0702 12.3747 12.3747 12.5631 12.5631 13.5762 13.5762 13.8786 13.8786 14.2902 14.2902 14.5767 14.5767 15.4626 15.4626 15.8041 15.8041 16.4574 16.4574 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 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 = 0.4000-0.4312 0.1984 ( 5989 PWs) bands (ev): -0.4557 -0.4557 -0.3091 -0.3091 -0.1189 -0.1189 -0.0803 -0.0803 4.2044 4.2044 4.5319 4.5319 4.7945 4.7945 5.2000 5.2000 5.6426 5.6426 5.9132 5.9132 5.9840 5.9840 6.2030 6.2030 6.3549 6.3549 6.3943 6.3943 6.5436 6.5436 6.5906 6.5906 7.0645 7.0645 7.1177 7.1177 7.2829 7.2829 7.3160 7.3160 7.3944 7.3944 7.5128 7.5128 7.6216 7.6216 7.7972 7.7972 8.2385 8.2385 8.3577 8.3577 8.5000 8.5000 8.7759 8.7759 9.2977 9.2977 9.4047 9.4047 10.3884 10.3884 10.9285 10.9285 12.0922 12.0922 12.6528 12.6528 12.8708 12.8708 12.9736 12.9736 13.3676 13.3676 13.6145 13.6145 14.0846 14.0846 14.5314 14.5314 18.0037 18.0037 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 0.5398 0.5398 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 12.0944 ev ! total energy = -452.75433097 Ry Harris-Foulkes estimate = -452.75433097 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.80245137 Ry hartree contribution = 70.27112300 Ry xc contribution = -175.25487329 Ry ewald contribution = -331.96752916 Ry smearing contrib. (-TS) = -0.00060014 Ry convergence has been achieved in 12 iterations Writing output data file AgTe2Au.save init_run : 2.44s CPU 2.65s WALL ( 1 calls) electrons : 74.06s CPU 77.59s WALL ( 1 calls) Called by init_run: wfcinit : 1.61s CPU 1.65s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 59.68s CPU 60.34s WALL ( 13 calls) sum_band : 11.28s CPU 12.71s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 3.08s CPU 4.63s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.24s WALL ( 567 calls) cegterg : 56.02s CPU 56.54s WALL ( 273 calls) Called by sum_band: sum_band:bec : 2.53s CPU 2.53s WALL ( 273 calls) addusdens : 2.36s CPU 3.71s WALL ( 13 calls) Called by *egterg: h_psi : 32.80s CPU 33.21s WALL ( 1115 calls) s_psi : 5.74s CPU 5.75s WALL ( 1115 calls) g_psi : 0.10s CPU 0.08s WALL ( 821 calls) cdiaghg : 12.30s CPU 12.51s WALL ( 1073 calls) cegterg:over : 2.42s CPU 2.39s WALL ( 821 calls) cegterg:upda : 1.82s CPU 1.76s WALL ( 821 calls) cegterg:last : 0.65s CPU 0.65s WALL ( 273 calls) cdiaghg:chol : 0.78s CPU 0.74s WALL ( 1073 calls) cdiaghg:inve : 0.46s CPU 0.52s WALL ( 1073 calls) cdiaghg:para : 0.89s CPU 0.92s WALL ( 2146 calls) Called by h_psi: h_psi:vloc : 24.66s CPU 25.06s WALL ( 1115 calls) h_psi:vnl : 8.02s CPU 8.02s WALL ( 1115 calls) add_vuspsi : 4.58s CPU 4.55s WALL ( 1115 calls) General routines calbec : 4.63s CPU 4.68s WALL ( 1388 calls) fft : 0.30s CPU 0.31s WALL ( 397 calls) ffts : 0.02s CPU 0.02s WALL ( 104 calls) fftw : 26.45s CPU 26.81s WALL ( 298168 calls) interpolate : 0.08s CPU 0.07s WALL ( 104 calls) Parallel routines fft_scatter : 9.83s CPU 10.11s WALL ( 298669 calls) PWSCF : 1m20.96s CPU 1m26.01s WALL This run was terminated on: 18:16:34 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=