Program PWSCF v.5.4.0 starts on 20Mar2017 at 18:28:39 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 151 114 30 6637 4341 604 Max 152 115 31 6642 4361 609 Sum 10939 8269 2221 478151 313293 43673 bravais-lattice index = 14 lattice parameter (alat) = 19.3565 a.u. unit-cell volume = 3243.6737 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 80.0000 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)= 19.356463 celldm(2)= 1.000000 celldm(3)= 0.516450 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 0.516450 ) 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 1.936295 ) PseudoPot. # 1 for S read from file: /users/gautes/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 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Au 11.00 196.96660 Au( 1.00) Cs 9.00 132.90550 Cs( 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s( 6) = ( -1 -1 0 ) ( 0 1 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 -6 -5 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 5 -4 6 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3872590), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7745180), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3872590), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.7745180), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3872590), wk = 0.0444444 k( 9) = ( 0.3333333 0.5773503 0.7745180), wk = 0.0444444 k( 10) = ( -0.3333333 -0.5773503 0.3872590), wk = 0.0444444 k( 11) = ( -0.3333333 -0.5773503 0.7745180), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.2666667 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.2666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0444444 k( 11) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0444444 Dense grid: 478151 G-vectors FFT dimensions: ( 128, 128, 72) Smooth grid: 313293 G-vectors FFT dimensions: ( 120, 120, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.68 Mb ( 1110, 158) NL pseudopotentials 5.27 Mb ( 555, 622) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.05 Mb ( 6642) G-vector shells 0.02 Mb ( 3148) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.70 Mb ( 1110, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 3.00 Mb ( 622, 2, 158) Arrays for rho mixing 2.00 Mb ( 16384, 8) Initial potential from superposition of free atoms starting charge 131.84643, renormalised to 132.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 14.3 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 2.6 total cpu time spent up to now is 70.5 secs total energy = -773.07287964 Ry Harris-Foulkes estimate = -774.08513967 Ry estimated scf accuracy < 1.31795996 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-04, avg # of iterations = 4.0 total cpu time spent up to now is 105.8 secs total energy = -773.13259783 Ry Harris-Foulkes estimate = -774.23445475 Ry estimated scf accuracy < 2.34761287 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-04, avg # of iterations = 2.9 total cpu time spent up to now is 136.0 secs total energy = -773.63656263 Ry Harris-Foulkes estimate = -773.74308539 Ry estimated scf accuracy < 0.24665923 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 2.6 total cpu time spent up to now is 166.8 secs total energy = -773.69284949 Ry Harris-Foulkes estimate = -773.70041887 Ry estimated scf accuracy < 0.01759037 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 7.4 total cpu time spent up to now is 204.4 secs total energy = -773.69802290 Ry Harris-Foulkes estimate = -773.69872234 Ry estimated scf accuracy < 0.00174900 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 5.2 total cpu time spent up to now is 239.4 secs total energy = -773.69855829 Ry Harris-Foulkes estimate = -773.69864684 Ry estimated scf accuracy < 0.00021711 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 3.0 total cpu time spent up to now is 269.2 secs total energy = -773.69862839 Ry Harris-Foulkes estimate = -773.69863768 Ry estimated scf accuracy < 0.00002372 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 3.9 total cpu time spent up to now is 305.7 secs total energy = -773.69863839 Ry Harris-Foulkes estimate = -773.69863972 Ry estimated scf accuracy < 0.00000280 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 3.6 total cpu time spent up to now is 339.2 secs total energy = -773.69863960 Ry Harris-Foulkes estimate = -773.69863976 Ry estimated scf accuracy < 0.00000044 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-10, avg # of iterations = 2.3 total cpu time spent up to now is 368.9 secs total energy = -773.69863973 Ry Harris-Foulkes estimate = -773.69863973 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-11, avg # of iterations = 4.0 total cpu time spent up to now is 409.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39173 PWs) bands (ev): -14.0395 -14.0395 -14.0189 -14.0189 -14.0189 -14.0189 -13.9698 -13.9698 -7.6750 -7.6750 -7.5330 -7.5330 -6.3977 -6.3977 -6.3975 -6.3975 -6.1227 -6.1227 -2.8811 -2.8811 -2.8612 -2.8612 -2.8450 -2.8450 -2.7223 -2.7223 -1.5679 -1.5679 -1.5561 -1.5561 -1.5092 -1.5092 -1.4861 -1.4861 -1.4621 -1.4621 -1.3689 -1.3689 -1.2646 -1.2646 -1.2485 -1.2485 -0.5528 -0.5528 -0.3302 -0.3302 0.0746 0.0746 0.2374 0.2374 0.4303 0.4303 0.7946 0.7946 1.0804 1.0804 1.2614 1.2614 1.3363 1.3363 1.3928 1.3928 1.5078 1.5078 1.5621 1.5621 1.6718 1.6718 1.9309 1.9309 1.9575 1.9575 1.9661 1.9661 2.4774 2.4774 2.4844 2.4844 2.6323 2.6323 2.6596 2.6596 2.8158 2.8158 2.9430 2.9430 3.0395 3.0395 3.1407 3.1407 3.1827 3.1827 3.2887 3.2887 3.3703 3.3703 3.4759 3.4759 3.5125 3.5125 3.5784 3.5784 3.5789 3.5789 3.6121 3.6121 3.7160 3.7160 3.7194 3.7194 3.7634 3.7634 3.9045 3.9045 4.2456 4.2456 4.4830 4.4830 4.6677 4.6677 4.7607 4.7607 4.8006 4.8006 5.0936 5.0936 5.4298 5.4298 5.5707 5.5707 5.6374 5.6374 8.3457 8.3457 8.4868 8.4868 8.5619 8.5619 8.8248 8.8248 9.0610 9.0610 9.2766 9.2766 9.4212 9.4212 9.4669 9.4669 9.5463 9.5463 9.9686 9.9686 10.0981 10.0981 10.1122 10.1122 10.2085 10.2085 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3873 ( 39113 PWs) bands (ev): -14.0360 -14.0360 -14.0171 -14.0171 -14.0171 -14.0171 -13.9683 -13.9683 -7.6758 -7.6758 -7.5257 -7.5257 -6.3874 -6.3867 -6.3867 -6.3865 -6.1292 -6.1292 -2.8934 -2.8928 -2.8826 -2.8826 -2.8628 -2.8628 -2.7379 -2.7379 -1.6141 -1.5853 -1.5665 -1.5665 -1.5485 -1.5485 -1.5172 -1.5128 -1.5128 -1.4973 -1.4184 -1.4184 -1.2727 -1.2689 -1.2619 -1.2619 -0.5119 -0.4853 -0.2860 -0.2860 0.0779 0.0922 0.2503 0.2503 0.4477 0.4477 0.8076 0.8076 1.0746 1.0746 1.2471 1.2588 1.3523 1.3523 1.3835 1.3835 1.5449 1.5455 1.5455 1.5988 1.6907 1.6907 1.9400 1.9400 1.9421 1.9523 1.9675 1.9675 2.4631 2.4684 2.4684 2.4844 2.6261 2.6425 2.6856 2.6856 2.8215 2.8215 2.9628 2.9628 3.0462 3.0631 3.1250 3.1250 3.1431 3.2018 3.2018 3.3517 3.3568 3.3568 3.4543 3.4543 3.4855 3.5022 3.5528 3.5624 3.5624 3.5687 3.5793 3.5793 3.6876 3.6876 3.7390 3.7390 3.7477 3.7704 3.9192 3.9192 4.1932 4.1932 4.4535 4.5600 4.6447 4.6447 4.7547 4.7547 4.7549 4.7593 5.0796 5.0796 5.3731 5.3731 5.5741 5.5741 5.6386 5.6630 8.4557 8.4557 8.6961 8.7430 8.7544 8.7544 9.1572 9.1776 9.3051 9.3051 9.3461 9.3461 9.4504 9.4773 9.4773 9.4974 9.6116 9.6116 9.8171 9.8171 9.8528 9.9187 9.9495 9.9495 10.0070 10.0070 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7745 ( 39280 PWs) bands (ev): -14.0302 -14.0302 -14.0143 -14.0143 -14.0143 -14.0143 -13.9659 -13.9659 -7.6774 -7.6774 -7.5138 -7.5138 -6.3699 -6.3694 -6.3688 -6.3688 -6.1395 -6.1395 -2.9162 -2.9162 -2.9144 -2.9141 -2.8933 -2.8933 -2.7646 -2.7646 -1.6786 -1.6638 -1.6276 -1.6276 -1.6025 -1.6025 -1.5661 -1.5661 -1.5384 -1.5295 -1.4594 -1.4594 -1.2772 -1.2724 -1.2695 -1.2695 -0.4286 -0.4132 -0.2236 -0.2236 0.0987 0.1097 0.2730 0.2730 0.4650 0.4650 0.8280 0.8280 1.0623 1.0623 1.2349 1.2409 1.3556 1.3556 1.3949 1.3949 1.5708 1.5889 1.5889 1.6051 1.7069 1.7069 1.9211 1.9268 1.9695 1.9695 2.0025 2.0025 2.4432 2.4538 2.4675 2.4675 2.6315 2.6413 2.7610 2.7610 2.8270 2.8270 2.9996 2.9996 3.0379 3.0505 3.0864 3.0864 3.1774 3.2305 3.2305 3.2607 3.3056 3.3056 3.3744 3.3744 3.4280 3.4394 3.4812 3.4812 3.5508 3.5568 3.5568 3.5632 3.6500 3.6500 3.6935 3.6935 3.8067 3.8166 3.8949 3.8949 4.1357 4.1357 4.5515 4.5816 4.5816 4.6218 4.6768 4.6807 4.8038 4.8038 5.0760 5.0760 5.3904 5.3904 5.5697 5.5697 5.6573 5.6707 8.4805 8.4821 8.6073 8.6073 9.0470 9.0470 9.2729 9.2729 9.2845 9.2855 9.3571 9.3571 9.4771 9.4771 9.6445 9.6445 9.6712 9.6800 10.1280 10.1280 10.1467 10.1504 10.2158 10.2160 10.2626 10.2819 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 39190 PWs) bands (ev): -14.0345 -14.0345 -14.0230 -14.0230 -14.0205 -14.0205 -13.9691 -13.9691 -7.6513 -7.6508 -7.5708 -7.5702 -6.4032 -6.4025 -6.3274 -6.3264 -6.1657 -6.1652 -2.9121 -2.9101 -2.8726 -2.8573 -2.8360 -2.8334 -2.7281 -2.7278 -1.6433 -1.6411 -1.5631 -1.5472 -1.5349 -1.5144 -1.5033 -1.4801 -1.4745 -1.4480 -1.4278 -1.4145 -1.2560 -1.2521 -1.2187 -1.2148 -0.4335 -0.4247 -0.2138 -0.1844 -0.0216 0.0031 0.1658 0.1910 0.5254 0.5537 0.7285 0.8140 1.0399 1.0925 1.2147 1.2631 1.3461 1.3888 1.4492 1.4894 1.5230 1.5733 1.6557 1.6703 1.7076 1.7618 1.8697 1.9024 1.9194 1.9512 2.0081 2.0327 2.3864 2.4058 2.4725 2.5202 2.5643 2.5905 2.6166 2.6669 2.7089 2.7639 2.8075 2.8448 2.9307 2.9653 2.9881 3.0474 3.0763 3.1180 3.1553 3.1979 3.2479 3.3001 3.3567 3.3754 3.4788 3.4899 3.5421 3.5577 3.6268 3.6468 3.6628 3.6896 3.7315 3.7751 3.8151 3.8460 3.9696 3.9921 4.0448 4.1082 4.2411 4.3006 4.4232 4.4780 4.5322 4.5545 4.8533 4.8641 4.8918 4.9229 4.9903 5.0197 5.4634 5.4834 5.5722 5.5940 5.6359 5.6463 8.0487 8.0758 8.3041 8.3666 8.5636 8.6228 8.7638 8.7821 9.0555 9.0875 9.2387 9.3209 9.3965 9.4580 9.5098 9.5431 9.7430 9.7613 9.8261 9.8497 10.0079 10.0687 10.1534 10.1581 10.4322 10.4707 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3873 ( 39177 PWs) bands (ev): -14.0314 -14.0314 -14.0209 -14.0209 -14.0186 -14.0186 -13.9677 -13.9676 -7.6486 -7.6481 -7.5633 -7.5627 -6.4016 -6.4008 -6.3228 -6.3222 -6.1662 -6.1655 -2.9198 -2.9110 -2.8859 -2.8703 -2.8529 -2.8478 -2.7469 -2.7409 -1.6306 -1.6193 -1.5927 -1.5753 -1.5686 -1.5527 -1.5161 -1.5063 -1.4959 -1.4655 -1.4493 -1.4336 -1.2789 -1.2683 -1.2520 -1.2313 -0.4255 -0.4106 -0.2212 -0.2085 -0.0304 -0.0113 0.1616 0.1875 0.5214 0.5452 0.7129 0.7977 1.0324 1.0813 1.2251 1.2561 1.3520 1.3864 1.4581 1.4983 1.5521 1.5965 1.6706 1.6863 1.7260 1.7688 1.8733 1.9055 1.9374 1.9495 2.0117 2.0424 2.3949 2.4179 2.4911 2.5185 2.5617 2.5991 2.6254 2.6800 2.7249 2.7672 2.8134 2.9019 2.9429 2.9740 3.0077 3.0540 3.0899 3.1455 3.1811 3.2239 3.2788 3.3230 3.3665 3.4158 3.4851 3.4988 3.5377 3.5689 3.6049 3.6266 3.6738 3.7088 3.7302 3.7499 3.7859 3.8232 3.9346 3.9658 4.0133 4.0564 4.1985 4.2379 4.3785 4.4419 4.4925 4.5157 4.8130 4.8469 4.9019 4.9379 5.0083 5.0294 5.3875 5.4281 5.5617 5.5808 5.6118 5.6326 8.2660 8.3219 8.4473 8.4885 8.7227 8.7710 9.0837 9.1242 9.2120 9.2469 9.3091 9.3418 9.4058 9.4402 9.4513 9.5528 9.6358 9.6597 9.6957 9.7448 9.9386 9.9920 10.0852 10.0955 10.2757 10.3190 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.7745 ( 39205 PWs) bands (ev): -14.0264 -14.0264 -14.0175 -14.0175 -14.0155 -14.0155 -13.9653 -13.9653 -7.6444 -7.6438 -7.5512 -7.5505 -6.3996 -6.3988 -6.3154 -6.3151 -6.1662 -6.1652 -2.9306 -2.9171 -2.9058 -2.8973 -2.8781 -2.8727 -2.7753 -2.7652 -1.6542 -1.6473 -1.6339 -1.6168 -1.6000 -1.5756 -1.5453 -1.5371 -1.5079 -1.5006 -1.4554 -1.4500 -1.3171 -1.2939 -1.2812 -1.2637 -0.4028 -0.3917 -0.2522 -0.2337 -0.0460 -0.0357 0.1466 0.1733 0.5128 0.5302 0.6949 0.7771 1.0217 1.0641 1.2304 1.2562 1.3566 1.3944 1.4699 1.5084 1.5905 1.6163 1.6870 1.7269 1.7539 1.7793 1.8815 1.9169 1.9446 1.9595 2.0253 2.0580 2.4153 2.4276 2.5001 2.5417 2.5714 2.6062 2.6140 2.7280 2.7603 2.7902 2.8516 2.9216 2.9512 2.9865 3.0391 3.0848 3.1184 3.1734 3.2302 3.2603 3.3129 3.3758 3.4073 3.4429 3.4801 3.5131 3.5290 3.5577 3.5894 3.6110 3.6586 3.6876 3.7153 3.7369 3.7593 3.7928 3.8617 3.8785 3.9417 3.9643 4.1119 4.1617 4.3306 4.3807 4.4578 4.4684 4.8116 4.8463 4.8964 4.9421 5.0172 5.0338 5.3900 5.4108 5.5145 5.5594 5.5896 5.6221 8.5198 8.5403 8.6821 8.7043 8.8807 8.9145 9.0628 9.0846 9.1955 9.2490 9.3743 9.4303 9.4391 9.4585 9.5578 9.5686 9.6454 9.6933 9.8640 9.9147 10.0219 10.0629 10.1071 10.1488 10.3557 10.4156 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 39192 PWs) bands (ev): -14.0299 -14.0299 -14.0242 -14.0242 -14.0242 -14.0242 -13.9688 -13.9688 -7.6146 -7.6141 -7.6141 -7.6135 -6.4076 -6.4076 -6.2394 -6.2394 -6.2374 -6.2367 -2.9221 -2.9221 -2.8600 -2.8600 -2.8535 -2.8303 -2.7293 -2.7293 -1.6688 -1.6473 -1.5687 -1.5687 -1.5338 -1.5338 -1.5026 -1.4887 -1.4887 -1.4620 -1.4395 -1.4395 -1.2368 -1.2327 -1.2081 -1.2081 -0.3017 -0.3017 -0.2230 -0.2230 0.0091 0.0336 0.0858 0.0858 0.6216 0.6750 0.7014 0.7014 1.1099 1.1536 1.1536 1.1551 1.4105 1.4105 1.4751 1.4751 1.6147 1.6204 1.7076 1.7076 1.7989 1.7989 1.8384 1.8541 1.8921 1.8921 2.1058 2.1058 2.3179 2.3491 2.4489 2.4489 2.5576 2.5576 2.5770 2.5872 2.6626 2.6626 2.8257 2.8684 2.8684 2.9101 3.0051 3.0051 3.0704 3.1056 3.1056 3.1470 3.1470 3.1506 3.4000 3.4000 3.4061 3.4451 3.5632 3.5632 3.6428 3.6428 3.6904 3.6904 3.7319 3.7717 3.9583 3.9583 4.1210 4.1708 4.1708 4.2033 4.2155 4.2155 4.3794 4.4221 4.4221 4.4331 4.8554 4.8554 4.9142 4.9426 5.0693 5.0693 5.4566 5.4566 5.6057 5.6324 5.6382 5.6382 7.8810 7.8810 8.3378 8.3686 8.3686 8.4292 9.0674 9.0865 9.0865 9.0866 9.1070 9.1070 9.4388 9.4388 9.4832 9.5082 9.8102 9.8102 10.1274 10.1274 10.1618 10.1746 10.2092 10.2092 10.4489 10.5492 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3873 ( 39165 PWs) bands (ev): -14.0274 -14.0274 -14.0220 -14.0220 -14.0220 -14.0219 -13.9672 -13.9672 -7.6065 -7.6060 -7.6060 -7.6053 -6.4141 -6.4141 -6.2413 -6.2413 -6.2400 -6.2399 -2.9120 -2.9120 -2.8637 -2.8622 -2.8622 -2.8355 -2.7470 -2.7470 -1.6277 -1.5998 -1.5566 -1.5566 -1.5351 -1.5301 -1.5301 -1.4766 -1.4766 -1.4642 -1.4432 -1.4432 -1.2765 -1.2658 -1.2658 -1.2635 -0.3780 -0.3780 -0.2941 -0.2941 -0.0582 -0.0569 0.0554 0.0554 0.5881 0.5898 0.6445 0.6445 1.1143 1.1558 1.1558 1.1587 1.4100 1.4100 1.4885 1.4885 1.6090 1.6151 1.7320 1.7320 1.7964 1.7964 1.8658 1.8763 1.9103 1.9103 2.1424 2.1424 2.3591 2.3815 2.4881 2.4881 2.6247 2.6247 2.6336 2.6397 2.7173 2.7173 2.8760 2.9047 2.9047 2.9164 3.0113 3.0113 3.1139 3.1139 3.1617 3.1680 3.2126 3.2126 3.4089 3.4266 3.4266 3.4700 3.5750 3.5750 3.6412 3.6412 3.6791 3.6791 3.7412 3.7494 3.9297 3.9297 4.1065 4.1213 4.1213 4.1460 4.2259 4.2259 4.2783 4.3574 4.3581 4.3581 4.8396 4.8396 4.9055 4.9061 5.0928 5.0928 5.3410 5.3410 5.6129 5.6226 5.6301 5.6301 8.2238 8.2238 8.7904 8.7904 8.7982 8.8421 9.0577 9.0577 9.0849 9.0875 9.1973 9.1973 9.2926 9.2926 9.3311 9.3682 9.6675 9.6675 9.7710 9.8151 9.8151 9.8939 9.9799 9.9799 10.2982 10.2982 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.7745 ( 39165 PWs) bands (ev): -14.0231 -14.0231 -14.0183 -14.0183 -14.0183 -14.0183 -13.9649 -13.9649 -7.5975 -7.5970 -7.5970 -7.5963 -6.4226 -6.4226 -6.2337 -6.2335 -6.2331 -6.2331 -2.9183 -2.9183 -2.8947 -2.8796 -2.8796 -2.8542 -2.7764 -2.7764 -1.6386 -1.6177 -1.6080 -1.6080 -1.5644 -1.5644 -1.5311 -1.4844 -1.4789 -1.4789 -1.4505 -1.4505 -1.3128 -1.3128 -1.3102 -1.3033 -0.3967 -0.3967 -0.3192 -0.3192 -0.1120 -0.0846 0.0743 0.0743 0.5569 0.5660 0.6161 0.6161 1.0941 1.1623 1.1670 1.1670 1.4120 1.4120 1.5046 1.5046 1.6032 1.6461 1.7295 1.7295 1.8222 1.8222 1.8731 1.9033 1.9100 1.9100 2.1573 2.1573 2.3655 2.3703 2.5091 2.5091 2.6416 2.6501 2.6562 2.6562 2.7247 2.7247 2.9050 2.9050 2.9117 2.9298 3.0612 3.0612 3.1689 3.1689 3.2470 3.2470 3.2866 3.2874 3.4700 3.4761 3.4761 3.4835 3.5642 3.5642 3.6434 3.6434 3.6960 3.6960 3.7237 3.7510 3.8440 3.8440 3.9611 4.0108 4.0108 4.0628 4.1786 4.1786 4.2054 4.2946 4.2946 4.3107 4.8829 4.8829 4.9095 4.9129 5.0909 5.0909 5.3430 5.3430 5.5528 5.5575 5.5726 5.5726 8.5671 8.5671 8.7616 8.7616 8.7916 8.8779 8.9677 9.0069 9.0069 9.1439 9.2435 9.2435 9.3544 9.3544 9.6010 9.6517 9.6517 9.6669 9.9626 9.9626 10.0009 10.0083 10.3232 10.3232 10.4783 10.5905 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.3873 ( 39165 PWs) bands (ev): -14.0272 -14.0272 -14.0220 -14.0220 -14.0220 -14.0219 -13.9675 -13.9675 -7.6106 -7.6101 -7.6101 -7.6095 -6.4118 -6.4118 -6.2301 -6.2301 -6.2294 -6.2284 -2.9342 -2.9342 -2.8769 -2.8751 -2.8751 -2.8445 -2.7459 -2.7459 -1.6658 -1.6407 -1.6095 -1.6095 -1.5698 -1.5667 -1.5667 -1.5249 -1.5249 -1.5086 -1.4453 -1.4453 -1.2506 -1.2379 -1.2252 -1.2252 -0.2752 -0.2752 -0.2064 -0.2064 0.0010 0.0636 0.1247 0.1247 0.6168 0.6897 0.7084 0.7084 1.0875 1.1568 1.1641 1.1641 1.4052 1.4052 1.4928 1.4928 1.6203 1.6581 1.7004 1.7004 1.8047 1.8047 1.8438 1.8502 1.8885 1.8885 2.0980 2.0980 2.2764 2.3289 2.4461 2.4461 2.5426 2.5558 2.5558 2.5851 2.6515 2.6515 2.8460 2.8673 2.8673 2.9358 3.0515 3.0515 3.0925 3.0925 3.1359 3.2008 3.2008 3.2365 3.4127 3.4127 3.4293 3.4638 3.5671 3.5671 3.6271 3.6271 3.7104 3.7239 3.7239 3.7952 3.8821 3.8821 4.0449 4.1048 4.1048 4.1675 4.1675 4.1745 4.3431 4.3740 4.3740 4.3795 4.9078 4.9078 4.9203 4.9703 5.0614 5.0614 5.4853 5.4853 5.5112 5.5591 5.5592 5.5592 7.9952 7.9952 8.3585 8.4248 8.4248 8.4848 9.2397 9.2591 9.2591 9.2726 9.2992 9.2992 9.6299 9.6299 9.6406 9.7331 9.8648 9.8649 9.9203 9.9203 10.0324 10.1121 10.1121 10.1331 10.4293 10.4411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.7745 ( 39165 PWs) bands (ev): -14.0229 -14.0229 -14.0183 -14.0183 -14.0183 -14.0183 -13.9651 -13.9651 -7.6001 -7.5995 -7.5995 -7.5989 -6.4211 -6.4211 -6.2271 -6.2263 -6.2261 -6.2261 -2.9339 -2.9339 -2.9026 -2.8887 -2.8887 -2.8594 -2.7719 -2.7719 -1.6584 -1.6415 -1.6364 -1.6364 -1.5916 -1.5916 -1.5651 -1.5174 -1.5100 -1.5100 -1.4566 -1.4566 -1.2881 -1.2823 -1.2823 -1.2813 -0.3300 -0.3300 -0.2707 -0.2707 -0.0781 -0.0140 0.1133 0.1133 0.5793 0.6168 0.6548 0.6548 1.0810 1.1628 1.1733 1.1733 1.4087 1.4087 1.5063 1.5063 1.6113 1.6799 1.7194 1.7194 1.8220 1.8220 1.8587 1.8860 1.8934 1.8934 2.1392 2.1392 2.3112 2.3456 2.4815 2.4815 2.5873 2.6238 2.6375 2.6375 2.6850 2.6850 2.8886 2.8886 2.9008 2.9419 3.0772 3.0772 3.1369 3.1369 3.2462 3.2462 3.2694 3.3144 3.4352 3.4365 3.4365 3.5446 3.5867 3.5867 3.6552 3.6552 3.7037 3.7077 3.7077 3.7848 3.8182 3.8182 3.9030 4.0038 4.0038 4.0725 4.1227 4.1227 4.2555 4.2838 4.2838 4.3115 4.9145 4.9202 4.9202 4.9378 5.0663 5.0663 5.4423 5.4423 5.4912 5.5194 5.5305 5.5305 8.4770 8.4770 8.7042 8.7384 8.7384 8.8288 9.1808 9.1808 9.1892 9.2975 9.3010 9.3010 9.4464 9.4774 9.4774 9.5206 9.6395 9.6396 10.0765 10.0765 10.0869 10.1160 10.1161 10.1333 10.5491 10.5805 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5322 ev ! total energy = -773.69863974 Ry Harris-Foulkes estimate = -773.69863975 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -199.69493046 Ry hartree contribution = 182.03330589 Ry xc contribution = -241.42979163 Ry ewald contribution = -514.60722355 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cs4Au6S5.save init_run : 15.42s CPU 10.83s WALL ( 1 calls) electrons : 520.96s CPU 395.66s WALL ( 1 calls) Called by init_run: wfcinit : 12.14s CPU 8.46s WALL ( 1 calls) potinit : 0.36s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 397.36s CPU 328.10s WALL ( 12 calls) sum_band : 106.15s CPU 55.38s WALL ( 12 calls) v_of_rho : 0.55s CPU 0.29s WALL ( 12 calls) v_h : 0.05s CPU 0.03s WALL ( 12 calls) v_xc : 0.50s CPU 0.27s WALL ( 12 calls) newd : 17.16s CPU 12.24s WALL ( 12 calls) mix_rho : 0.46s CPU 0.24s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.08s CPU 1.08s WALL ( 275 calls) cegterg : 362.42s CPU 310.12s WALL ( 132 calls) Called by sum_band: sum_band:bec : 5.95s CPU 3.05s WALL ( 132 calls) addusdens : 5.69s CPU 3.75s WALL ( 12 calls) Called by *egterg: h_psi : 263.14s CPU 209.34s WALL ( 654 calls) s_psi : 16.07s CPU 16.11s WALL ( 654 calls) g_psi : 0.26s CPU 0.32s WALL ( 511 calls) cdiaghg : 53.19s CPU 53.41s WALL ( 632 calls) cegterg:over : 14.66s CPU 14.62s WALL ( 511 calls) cegterg:upda : 11.47s CPU 11.58s WALL ( 511 calls) cegterg:last : 4.19s CPU 4.18s WALL ( 138 calls) cdiaghg:chol : 1.93s CPU 1.97s WALL ( 632 calls) cdiaghg:inve : 1.60s CPU 1.58s WALL ( 632 calls) cdiaghg:para : 3.56s CPU 3.62s WALL ( 1264 calls) Called by h_psi: h_psi:vloc : 223.74s CPU 169.96s WALL ( 654 calls) h_psi:vnl : 38.44s CPU 38.54s WALL ( 654 calls) add_vuspsi : 20.15s CPU 20.27s WALL ( 654 calls) General routines calbec : 35.19s CPU 26.85s WALL ( 786 calls) fft : 2.46s CPU 1.26s WALL ( 366 calls) ffts : 0.70s CPU 0.37s WALL ( 96 calls) fftw : 288.28s CPU 200.71s WALL ( 294604 calls) interpolate : 1.31s CPU 0.68s WALL ( 96 calls) Parallel routines fft_scatter : 185.04s CPU 144.84s WALL ( 295066 calls) PWSCF : 9m17.70s CPU 7m12.41s WALL This run was terminated on: 18:35:52 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=