Program PWSCF v.5.1.1 starts on 10Jun2016 at 6:18:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 99 51 14 5167 1919 288 Max 100 52 15 5171 1942 295 Sum 4765 2477 697 248049 92589 13949 bravais-lattice index = 14 lattice parameter (alat) = 12.0054 a.u. unit-cell volume = 1730.3465 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 416.0000 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)= 12.005429 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 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. # 2 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Hg 12.00 200.59000 Hg( 1.00) I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 8 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] 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 = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 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 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s( 5) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s( 5) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s( 6) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s( 7) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 2C2' -2C2' 2 -2 3 -3 C2 -C2 4 -4 2s_d -2s_d 5 6 -6 -5 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1250000 k( 14) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 16) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0625000 k( 18) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1250000 k( 14) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 16) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0625000 k( 18) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0625000 Dense grid: 248049 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 92589 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 520, 74) NL pseudopotentials 0.66 Mb ( 260, 166) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 5167) G-vector shells 0.01 Mb ( 1017) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.35 Mb ( 520, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.37 Mb ( 166, 2, 74) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 61.99881, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 58.2 secs per-process dynamical memory: 66.1 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 4.8 total cpu time spent up to now is 94.1 secs total energy = -360.34533971 Ry Harris-Foulkes estimate = -360.41665391 Ry estimated scf accuracy < 0.16153393 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 2.7 total cpu time spent up to now is 109.4 secs total energy = -360.37124907 Ry Harris-Foulkes estimate = -360.37365636 Ry estimated scf accuracy < 0.01247140 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 4.9 total cpu time spent up to now is 125.1 secs total energy = -360.37189758 Ry Harris-Foulkes estimate = -360.37256625 Ry estimated scf accuracy < 0.00432729 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.98E-06, avg # of iterations = 4.7 total cpu time spent up to now is 140.5 secs total energy = -360.37247866 Ry Harris-Foulkes estimate = -360.37247622 Ry estimated scf accuracy < 0.00057973 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.35E-07, avg # of iterations = 4.4 total cpu time spent up to now is 157.3 secs total energy = -360.37260181 Ry Harris-Foulkes estimate = -360.37260269 Ry estimated scf accuracy < 0.00006808 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 3.9 total cpu time spent up to now is 172.3 secs total energy = -360.37261343 Ry Harris-Foulkes estimate = -360.37261475 Ry estimated scf accuracy < 0.00000873 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 2.8 total cpu time spent up to now is 186.2 secs total energy = -360.37261491 Ry Harris-Foulkes estimate = -360.37261491 Ry estimated scf accuracy < 0.00000063 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.9 total cpu time spent up to now is 204.9 secs total energy = -360.37261519 Ry Harris-Foulkes estimate = -360.37261517 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 2.9 total cpu time spent up to now is 220.4 secs total energy = -360.37261524 Ry Harris-Foulkes estimate = -360.37261522 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 2.3 total cpu time spent up to now is 235.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11633 PWs) bands (ev): -8.4687 -8.4687 -7.9584 -7.9584 -7.9560 -7.9560 -7.9540 -7.9540 -3.2871 -3.2871 -3.2264 -3.2264 -1.7010 -1.7010 -1.5998 -1.5998 -1.5542 -1.5542 -1.0137 -1.0137 0.2785 0.2785 0.4362 0.4362 0.5655 0.5655 0.6144 0.6144 0.7128 0.7128 0.7772 0.7772 0.8526 0.8526 1.1766 1.1766 1.4574 1.4574 1.4896 1.4896 1.7812 1.7812 1.8147 1.8147 2.0192 2.0192 2.1241 2.1241 2.2577 2.2577 2.4205 2.4205 2.8725 2.8725 2.8862 2.8862 3.5299 3.5299 4.2325 4.2325 4.2735 4.2735 5.1428 5.1428 6.9150 6.9150 7.7271 7.7271 7.8290 7.8290 7.9937 7.9937 8.0428 8.0428 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 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 0.2500 ( 11576 PWs) bands (ev): -8.3995 -8.3983 -8.0362 -8.0346 -7.9612 -7.9607 -7.9518 -7.9513 -3.2863 -3.2824 -3.2331 -3.2323 -1.7137 -1.6879 -1.6252 -1.5882 -1.5514 -1.5406 -0.8940 -0.8698 0.2524 0.2531 0.4090 0.4165 0.5288 0.5767 0.6419 0.7001 0.7081 0.7121 0.8041 0.8385 0.8609 0.9173 1.1475 1.2106 1.2727 1.3001 1.4662 1.4720 1.5938 1.6785 1.7858 1.8135 1.9693 2.0289 2.0793 2.1246 2.1742 2.2738 2.5395 2.5904 2.8300 2.8494 3.0150 3.0497 3.2353 3.3235 3.7333 3.8016 3.9861 4.0714 5.8586 5.8863 7.3009 7.4326 7.9549 7.9975 8.1020 8.1101 8.3500 8.4776 8.5187 8.6122 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 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 0.0000-0.5000 ( 11524 PWs) bands (ev): -8.2406 -8.2406 -8.2039 -8.2039 -7.9625 -7.9625 -7.9495 -7.9495 -3.2821 -3.2821 -3.2382 -3.2382 -1.7087 -1.7087 -1.6005 -1.6005 -1.5363 -1.5363 -0.7356 -0.7356 0.2692 0.2692 0.3375 0.3375 0.5637 0.5637 0.6887 0.6887 0.7667 0.7667 0.8348 0.8348 0.8823 0.8823 1.0387 1.0387 1.2854 1.2854 1.4506 1.4506 1.4894 1.4894 1.8114 1.8114 1.9599 1.9599 2.0707 2.0707 2.1578 2.1578 2.8203 2.8203 2.9089 2.9089 3.0354 3.0354 3.2592 3.2592 3.4687 3.4687 3.5642 3.5642 6.5214 6.5214 7.6850 7.6850 8.3375 8.3375 8.4402 8.4402 9.1883 9.1883 9.2718 9.2718 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 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 0.2500 0.2500 ( 11594 PWs) bands (ev): -8.3390 -8.3368 -8.0346 -8.0344 -8.0136 -8.0116 -7.9687 -7.9642 -3.2911 -3.2760 -3.2348 -3.2343 -1.7104 -1.7031 -1.6040 -1.5913 -1.5360 -1.5328 -0.8566 -0.8351 0.2362 0.2621 0.3699 0.3859 0.5110 0.5547 0.6244 0.6529 0.6871 0.7182 0.7869 0.8680 0.9202 0.9772 1.1278 1.1462 1.2457 1.2950 1.3886 1.4062 1.5610 1.6004 1.7510 1.7798 1.8450 1.9506 2.2137 2.3266 2.3873 2.4790 2.5211 2.6955 2.8165 2.8256 2.9457 2.9667 3.1075 3.2432 3.4933 3.5643 4.0149 4.0549 6.0235 6.1193 7.5478 7.6350 8.1412 8.2429 8.4402 8.4779 8.7890 8.8057 8.8856 8.9392 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 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 0.2500-0.5000 ( 11624 PWs) bands (ev): -8.2050 -8.2023 -8.1669 -8.1649 -8.0025 -7.9995 -7.9870 -7.9843 -3.2939 -3.2737 -3.2368 -3.2337 -1.7309 -1.6941 -1.5870 -1.5812 -1.5270 -1.5259 -0.8130 -0.8001 0.2420 0.2827 0.2927 0.3239 0.4973 0.5551 0.6171 0.6398 0.6431 0.6719 0.8031 0.8795 0.9228 1.0043 1.0790 1.1125 1.3121 1.3861 1.3904 1.4245 1.4735 1.4866 1.7275 1.7360 1.8614 1.9170 2.1240 2.2606 2.5022 2.5756 2.6226 2.7310 2.7886 2.8938 2.9406 2.9893 3.1973 3.2505 3.3735 3.5077 3.7369 3.7584 6.2645 6.4002 7.9908 8.0131 8.3705 8.3746 8.7159 8.9294 9.1016 9.1669 9.3606 9.4054 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 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 = 0.0000-0.5000-0.5000 ( 11576 PWs) bands (ev): -8.1377 -8.1377 -8.0820 -8.0820 -8.0706 -8.0706 -8.0656 -8.0656 -3.2864 -3.2864 -3.2315 -3.2315 -1.7160 -1.7160 -1.5668 -1.5668 -1.5173 -1.5173 -0.8743 -0.8743 0.2465 0.2465 0.2708 0.2708 0.4778 0.4778 0.5424 0.5424 0.6167 0.6167 0.9318 0.9318 1.0232 1.0232 1.0987 1.0987 1.4289 1.4289 1.4352 1.4352 1.4689 1.4689 1.6816 1.6816 1.8337 1.8337 2.3976 2.3976 2.4192 2.4192 2.5222 2.5222 2.7382 2.7382 3.2289 3.2289 3.2730 3.2730 3.3695 3.3695 3.9312 3.9312 6.1208 6.1208 8.2800 8.2800 8.3248 8.3248 8.7873 8.7873 9.7545 9.7549 9.8404 9.8408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 11572 PWs) bands (ev): -8.2936 -8.2922 -8.0343 -8.0341 -8.0154 -8.0122 -8.0112 -8.0095 -3.2902 -3.2841 -3.2327 -3.2283 -1.7198 -1.7069 -1.5991 -1.5759 -1.5331 -1.5211 -0.8177 -0.8150 0.2506 0.2607 0.3155 0.3275 0.4873 0.5107 0.5851 0.6126 0.6669 0.6927 0.8334 0.8753 0.8860 0.9304 1.0693 1.0700 1.2342 1.2352 1.3550 1.3983 1.5123 1.5427 1.5864 1.6720 2.0291 2.0486 2.1920 2.3184 2.4525 2.4925 2.6414 2.7707 2.8296 2.8727 3.0502 3.0928 3.2579 3.3448 3.5585 3.5738 3.9509 4.0040 5.9855 5.9886 7.5451 7.6485 7.9854 8.0510 8.6683 8.7541 9.0076 9.0992 9.4243 9.4824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 11632 PWs) bands (ev): -8.1767 -8.1740 -8.1467 -8.1450 -8.0205 -8.0170 -8.0131 -8.0110 -3.2902 -3.2760 -3.2354 -3.2276 -1.7219 -1.6932 -1.5814 -1.5721 -1.5333 -1.5148 -0.8298 -0.8232 0.1943 0.2268 0.2598 0.2837 0.4675 0.5002 0.6054 0.6197 0.6365 0.7320 0.7808 0.8255 0.8309 0.8964 1.0324 1.1321 1.2607 1.2797 1.3455 1.3730 1.4147 1.4796 1.6024 1.6377 1.8641 1.8971 2.2789 2.3172 2.5394 2.6167 2.7805 2.7924 3.0450 3.1128 3.1901 3.2166 3.3188 3.4504 3.5136 3.5954 3.6854 3.7267 6.0354 6.1113 7.6986 7.7553 7.9266 7.9576 8.8881 9.0574 9.3223 9.4459 9.4683 9.5940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 11604 PWs) bands (ev): -8.1279 -8.1279 -8.0883 -8.0883 -8.0681 -8.0681 -8.0633 -8.0633 -3.2819 -3.2819 -3.2268 -3.2268 -1.7008 -1.7008 -1.5602 -1.5602 -1.5157 -1.5157 -0.9324 -0.9324 0.1635 0.1635 0.2162 0.2162 0.4651 0.4651 0.5649 0.5649 0.6291 0.6291 0.8422 0.8422 0.8685 0.8685 1.0526 1.0526 1.2584 1.2584 1.3932 1.3932 1.4116 1.4116 1.6141 1.6141 1.6669 1.6669 2.5830 2.5830 2.7804 2.7804 2.9236 2.9236 3.2001 3.2001 3.2661 3.2661 3.3933 3.3933 3.5195 3.5195 3.8958 3.8958 5.7251 5.7251 7.5910 7.5910 7.6501 7.6501 8.7140 8.7140 9.5571 9.5571 10.0972 10.0973 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 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 =-0.5000-0.5000-0.5000 ( 11656 PWs) bands (ev): -8.1084 -8.1084 -8.1043 -8.1043 -8.0657 -8.0657 -8.0610 -8.0610 -3.2772 -3.2772 -3.2220 -3.2220 -1.6829 -1.6829 -1.5522 -1.5522 -1.5168 -1.5168 -0.9884 -0.9884 0.0728 0.0728 0.1358 0.1358 0.4326 0.4326 0.6224 0.6224 0.6281 0.6281 0.7353 0.7353 0.9575 0.9575 0.9984 0.9984 1.0298 1.0298 1.3000 1.3000 1.3696 1.3696 1.5561 1.5561 1.6139 1.6139 2.8103 2.8103 3.0491 3.0491 3.3046 3.3046 3.3723 3.3723 3.4695 3.4695 3.5856 3.5856 3.7482 3.7482 3.8360 3.8360 5.2880 5.2880 7.0443 7.0443 7.1154 7.1154 8.4806 8.4806 9.6652 9.6652 10.2745 10.2745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 11576 PWs) bands (ev): -8.4090 -8.4090 -8.0259 -8.0259 -7.9577 -7.9577 -7.9521 -7.9521 -3.2979 -3.2979 -3.2228 -3.2228 -1.7344 -1.7344 -1.5901 -1.5901 -1.5274 -1.5274 -0.8876 -0.8876 0.3529 0.3529 0.4149 0.4149 0.4984 0.4984 0.5618 0.5618 0.6899 0.6899 0.8257 0.8257 0.9277 0.9277 1.1236 1.1236 1.1889 1.1889 1.4726 1.4726 1.8261 1.8261 1.8412 1.8412 2.0995 2.0995 2.1867 2.1867 2.3280 2.3280 2.4613 2.4613 2.7339 2.7339 2.9228 2.9228 3.2746 3.2746 3.7806 3.7806 4.0338 4.0338 5.6840 5.6840 7.3164 7.3164 8.1056 8.1056 8.2763 8.2763 8.4543 8.4543 8.5269 8.5269 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 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 =-0.5000 0.0000 0.0000 ( 11524 PWs) bands (ev): -8.3122 -8.3122 -8.1313 -8.1313 -7.9582 -7.9582 -7.9507 -7.9507 -3.3079 -3.3079 -3.2197 -3.2197 -1.7563 -1.7563 -1.5801 -1.5801 -1.5094 -1.5094 -0.7419 -0.7419 0.4020 0.4020 0.4035 0.4035 0.4705 0.4705 0.6262 0.6262 0.6399 0.6399 0.7004 0.7004 0.9285 0.9285 0.9831 0.9831 1.1979 1.1979 1.4577 1.4577 1.8834 1.8834 1.8872 1.8872 2.1070 2.1070 2.1573 2.1573 2.2417 2.2417 2.5935 2.5935 2.8419 2.8419 2.9976 2.9976 3.0764 3.0764 3.4954 3.4954 3.6079 3.6079 6.0430 6.0430 7.9603 7.9603 8.5489 8.5489 8.5570 8.5570 8.9926 8.9926 9.3982 9.3982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 11594 PWs) bands (ev): -8.3467 -8.3458 -8.0284 -8.0240 -8.0146 -8.0124 -7.9669 -7.9624 -3.2932 -3.2897 -3.2322 -3.2262 -1.7417 -1.6983 -1.6122 -1.5805 -1.5350 -1.5276 -0.8062 -0.7980 0.2883 0.2939 0.3803 0.4129 0.4653 0.5329 0.5790 0.6378 0.6865 0.7191 0.7671 0.8722 0.8993 0.9675 0.9825 1.1606 1.2414 1.2600 1.3978 1.4074 1.6006 1.6307 1.6936 1.7249 2.0335 2.0751 2.1400 2.2879 2.3632 2.3702 2.5260 2.6202 2.8719 2.9319 3.0112 3.0621 3.1082 3.1514 3.4380 3.5996 3.9954 4.0470 6.0032 6.0725 7.5626 7.6927 8.0379 8.1213 8.4580 8.6122 8.7381 8.7804 8.9647 9.0477 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 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 =-0.5000-0.2500 0.0000 ( 11624 PWs) bands (ev): -8.2614 -8.2612 -8.1064 -8.1046 -8.0088 -8.0084 -7.9800 -7.9781 -3.3024 -3.2936 -3.2279 -3.2244 -1.7594 -1.7107 -1.5994 -1.5752 -1.5209 -1.5150 -0.7196 -0.7049 0.3183 0.3508 0.3636 0.3801 0.4132 0.4865 0.5928 0.5959 0.6370 0.6869 0.7537 0.7555 0.9017 0.9675 0.9953 1.0152 1.1911 1.2027 1.3631 1.4356 1.5513 1.6124 1.7294 1.8323 2.0000 2.1124 2.2224 2.2456 2.3891 2.4818 2.6066 2.7053 2.7069 2.8238 2.9705 3.1060 3.2330 3.2648 3.4721 3.4919 3.6669 3.7491 6.1837 6.2939 7.8745 7.9928 8.4602 8.5899 8.9093 9.0472 9.1644 9.2400 9.3773 9.4653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 11624 PWs) bands (ev): -8.2049 -8.2018 -8.1754 -8.1746 -7.9921 -7.9905 -7.9872 -7.9866 -3.2844 -3.2838 -3.2428 -3.2300 -1.7250 -1.6993 -1.6039 -1.5872 -1.5371 -1.5260 -0.7157 -0.7046 0.2596 0.2747 0.2979 0.3844 0.5032 0.5122 0.6129 0.6503 0.6868 0.7044 0.7546 0.8173 0.8922 0.9660 1.0247 1.1715 1.2496 1.2578 1.3071 1.3888 1.4305 1.4839 1.6820 1.6856 2.0264 2.0272 2.1183 2.1494 2.3768 2.3869 2.6739 2.7344 2.8893 2.9929 3.0146 3.0747 3.1374 3.2748 3.5598 3.6020 3.6458 3.6627 6.4133 6.5569 7.8449 7.9067 8.2688 8.2735 8.8439 8.9487 9.2432 9.2882 9.4504 9.4648 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 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 =-0.5000 0.5000 0.0000 ( 11576 PWs) bands (ev): -8.1403 -8.1403 -8.1324 -8.1324 -8.0535 -8.0535 -8.0303 -8.0303 -3.2867 -3.2867 -3.2339 -3.2339 -1.7173 -1.7173 -1.5876 -1.5876 -1.5275 -1.5275 -0.6833 -0.6833 0.2576 0.2576 0.3307 0.3307 0.3960 0.3960 0.6051 0.6051 0.6393 0.6393 0.8106 0.8106 0.9741 0.9741 1.0932 1.0932 1.2399 1.2399 1.3907 1.3907 1.4276 1.4276 1.5856 1.5856 1.9838 1.9838 2.3233 2.3233 2.4229 2.4229 2.5665 2.5665 2.6940 2.6940 3.0367 3.0367 3.5206 3.5206 3.6489 3.6489 3.7984 3.7984 6.4191 6.4191 7.9551 7.9551 8.1129 8.1129 9.2953 9.2953 9.5218 9.5218 9.6888 9.6889 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 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 =-0.5000-0.2500 0.2500 ( 11632 PWs) bands (ev): -8.2209 -8.2208 -8.0907 -8.0887 -8.0314 -8.0309 -8.0104 -8.0085 -3.2907 -3.2893 -3.2312 -3.2232 -1.7320 -1.7041 -1.5966 -1.5682 -1.5269 -1.5062 -0.7927 -0.7727 0.2055 0.2493 0.3163 0.3545 0.4255 0.4566 0.5518 0.5704 0.6618 0.6724 0.7364 0.8282 0.9285 0.9638 0.9689 1.0246 1.0986 1.1810 1.3621 1.3939 1.4869 1.5610 1.6438 1.6791 1.8592 2.0055 2.1094 2.2930 2.5789 2.6316 2.8176 2.8301 3.0263 3.1436 3.1699 3.3324 3.3530 3.3731 3.5230 3.5379 3.6388 3.7424 5.9769 6.0760 7.5585 7.6618 8.1119 8.1820 8.9389 9.0431 9.3636 9.5251 9.6544 9.6714 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 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 =-0.5000 0.5000 0.2500 ( 11604 PWs) bands (ev): -8.1266 -8.1256 -8.1218 -8.1212 -8.0579 -8.0569 -8.0432 -8.0426 -3.2865 -3.2776 -3.2319 -3.2241 -1.7091 -1.6947 -1.5720 -1.5696 -1.5378 -1.5038 -0.8546 -0.8354 0.1411 0.1652 0.2284 0.2431 0.4223 0.4239 0.5513 0.6159 0.6358 0.7013 0.7272 0.7740 0.9468 0.9744 1.0326 1.0794 1.1660 1.2241 1.2260 1.3183 1.3921 1.4879 1.5593 1.5698 1.6926 1.7443 2.4309 2.4843 2.7389 2.7571 2.9581 2.9915 3.1279 3.2156 3.2502 3.2690 3.5284 3.5551 3.6411 3.6472 3.7694 3.8222 5.8272 5.8824 7.4532 7.5398 7.5790 7.6298 8.8781 8.9222 9.4492 9.6915 9.8026 9.9294 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 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 4.7212 ev ! total energy = -360.37261525 Ry Harris-Foulkes estimate = -360.37261524 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.11355722 Ry hartree contribution = 99.15549101 Ry xc contribution = -94.71147269 Ry ewald contribution = -242.70307636 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Ag2HgI4.save init_run : 8.45s CPU 26.81s WALL ( 1 calls) electrons : 172.27s CPU 176.87s WALL ( 1 calls) Called by init_run: wfcinit : 4.81s CPU 5.50s WALL ( 1 calls) potinit : 0.56s CPU 2.72s WALL ( 1 calls) Called by electrons: c_bands : 143.58s CPU 145.47s WALL ( 11 calls) sum_band : 22.08s CPU 23.03s WALL ( 11 calls) v_of_rho : 0.45s CPU 1.92s WALL ( 11 calls) v_h : 0.03s CPU 0.13s WALL ( 11 calls) v_xc : 0.41s CPU 1.27s WALL ( 11 calls) newd : 5.73s CPU 6.24s WALL ( 11 calls) mix_rho : 0.70s CPU 1.60s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.39s WALL ( 414 calls) cegterg : 138.62s CPU 140.40s WALL ( 198 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.89s WALL ( 198 calls) addusdens : 2.95s CPU 3.03s WALL ( 11 calls) Called by *egterg: h_psi : 84.58s CPU 85.42s WALL ( 948 calls) s_psi : 5.96s CPU 6.14s WALL ( 948 calls) g_psi : 0.18s CPU 0.18s WALL ( 732 calls) cdiaghg : 28.81s CPU 28.84s WALL ( 912 calls) cegterg:over : 9.86s CPU 9.64s WALL ( 732 calls) cegterg:upda : 3.62s CPU 3.87s WALL ( 732 calls) cegterg:last : 1.70s CPU 1.75s WALL ( 198 calls) Called by h_psi: h_psi:vloc : 70.13s CPU 70.59s WALL ( 948 calls) h_psi:vnl : 14.25s CPU 14.58s WALL ( 948 calls) add_vuspsi : 5.48s CPU 5.78s WALL ( 948 calls) General routines calbec : 11.80s CPU 11.73s WALL ( 1146 calls) fft : 1.12s CPU 2.71s WALL ( 335 calls) ffts : 0.07s CPU 0.08s WALL ( 88 calls) fftw : 77.72s CPU 77.94s WALL ( 187728 calls) interpolate : 0.37s CPU 0.41s WALL ( 88 calls) Parallel routines fft_scatter : 46.25s CPU 45.50s WALL ( 188151 calls) PWSCF : 3m10.56s CPU 4m 7.05s WALL This run was terminated on: 6:22:27 10Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=