Program PWSCF v.5.1.1 starts on 11Oct2015 at 20:34: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 8 870 870 130 Max 31 31 9 875 875 135 Sum 1457 1457 421 41851 41851 6355 bravais-lattice index = 14 lattice parameter (alat) = 9.1978 a.u. unit-cell volume = 778.1360 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 216.0000 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)= 9.197826 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 S 6.00 32.06500 S( 1.00) I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 3 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 - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C3^2 2 C3 3 -E -1 -C3^2 -2 -C3 -3 Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0480000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0480000 k( 12) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0480000 k( 13) = ( -0.2000000 0.0000000 -0.4000000), wk = 0.0480000 k( 14) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0480000 k( 15) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0480000 k( 16) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0480000 k( 19) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0480000 k( 20) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 k( 21) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0480000 k( 22) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0480000 k( 23) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0480000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0480000 k( 12) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0480000 k( 13) = ( -0.2000000 0.0000000 -0.4000000), wk = 0.0480000 k( 14) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0480000 k( 15) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0480000 k( 16) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0480000 k( 19) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0480000 k( 20) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 k( 21) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0480000 k( 22) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0480000 k( 23) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 41851 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 232, 56) NL pseudopotentials 0.27 Mb ( 116, 152) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 872) G-vector shells 0.00 Mb ( 250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 232, 224) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 0.26 Mb ( 152, 2, 56) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 45.99870, renormalised to 46.00000 Starting wfc are 70 randomized atomic wfcs total cpu time spent up to now is 288.1 secs per-process dynamical memory: 42.0 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 4.4 total cpu time spent up to now is 648.7 secs total energy = -296.83730354 Ry Harris-Foulkes estimate = -296.86888572 Ry estimated scf accuracy < 0.07988649 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 912.2 secs total energy = -296.84965311 Ry Harris-Foulkes estimate = -296.84998857 Ry estimated scf accuracy < 0.00559905 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 4.9 total cpu time spent up to now is 919.6 secs total energy = -296.84991735 Ry Harris-Foulkes estimate = -296.84993816 Ry estimated scf accuracy < 0.00223369 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.86E-06, avg # of iterations = 2.4 total cpu time spent up to now is 1172.6 secs total energy = -296.85007307 Ry Harris-Foulkes estimate = -296.85008060 Ry estimated scf accuracy < 0.00016316 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 3.7 total cpu time spent up to now is 1499.6 secs total energy = -296.85008574 Ry Harris-Foulkes estimate = -296.85008576 Ry estimated scf accuracy < 0.00002776 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-08, avg # of iterations = 2.7 total cpu time spent up to now is 1506.5 secs total energy = -296.85009088 Ry Harris-Foulkes estimate = -296.85009161 Ry estimated scf accuracy < 0.00000196 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1513.4 secs total energy = -296.85009126 Ry Harris-Foulkes estimate = -296.85009180 Ry estimated scf accuracy < 0.00000126 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1519.3 secs total energy = -296.85009151 Ry Harris-Foulkes estimate = -296.85009150 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.79E-11, avg # of iterations = 2.6 total cpu time spent up to now is 1526.5 secs total energy = -296.85009151 Ry Harris-Foulkes estimate = -296.85009151 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.50E-11, avg # of iterations = 1.9 total cpu time spent up to now is 1532.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5185 PWs) bands (ev): -5.4654 -5.4654 -4.6636 -4.6636 2.9806 2.9806 3.0335 3.0335 3.1480 3.1480 3.5005 3.5005 3.5616 3.5616 3.5648 3.5648 3.7861 3.7861 3.8873 3.8873 4.0112 4.0112 4.3754 4.3754 4.4521 4.4521 4.5791 4.5791 4.7740 4.7740 4.8827 4.8827 4.9942 4.9942 5.1719 5.1719 5.3525 5.3525 5.4576 5.4576 6.9264 6.9264 7.2314 7.2314 7.2800 7.2800 8.2198 8.2198 9.8870 9.8870 9.9031 9.9031 14.8244 14.8245 15.0583 15.0592 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 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 0.2000 ( 5197 PWs) bands (ev): -5.3732 -5.3725 -4.6815 -4.6797 2.5749 2.6636 2.9623 2.9864 3.2367 3.2859 3.3136 3.3754 3.4366 3.4714 3.5564 3.6513 3.6855 3.7553 3.8540 3.8860 3.9877 4.0865 4.2316 4.2992 4.4400 4.4996 4.5707 4.6404 4.7078 4.7538 4.8535 4.9026 4.9498 4.9943 5.2445 5.2674 5.4526 5.4678 5.6525 5.7106 6.5254 6.7068 6.9583 7.0684 7.2142 7.2628 9.1601 9.1928 10.0604 10.0928 10.7152 10.7560 13.6179 13.6356 14.2910 14.3345 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 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 0.4000 ( 5198 PWs) bands (ev): -5.1834 -5.1827 -4.7461 -4.7446 2.2345 2.2696 2.8160 2.8257 3.0062 3.0131 3.2008 3.2524 3.3106 3.3163 3.5132 3.5381 3.6997 3.7158 3.9027 3.9571 4.1201 4.2280 4.2718 4.3505 4.4650 4.5070 4.5576 4.6119 4.6909 4.7418 4.8370 4.8895 4.9276 5.0043 5.2136 5.2521 5.7091 5.7493 6.0011 6.1328 6.2869 6.4710 6.7553 6.8205 7.0912 7.1423 10.5137 10.5533 10.6636 10.6948 11.7018 11.7385 12.1523 12.1831 13.7567 13.7809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 5221 PWs) bands (ev): -5.2871 -5.2865 -4.6904 -4.6878 2.3712 2.4658 2.8008 2.8756 3.1608 3.2353 3.2595 3.3300 3.4566 3.4866 3.5612 3.6148 3.6876 3.7614 3.8228 3.8973 3.9329 4.1060 4.1791 4.2719 4.4430 4.5033 4.6256 4.6942 4.7377 4.7593 4.8042 4.8966 4.9257 5.0042 5.0466 5.0918 5.4541 5.5608 5.7240 5.8251 6.4729 6.5909 6.9500 7.0552 7.4027 7.4576 9.5456 9.5729 10.5356 10.5796 11.1361 11.1737 12.8912 12.9217 13.7237 13.7474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 5218 PWs) bands (ev): -5.1171 -5.1165 -4.7293 -4.7276 2.0798 2.1649 2.5837 2.6616 3.0197 3.0710 3.1668 3.2461 3.2906 3.3176 3.4551 3.5072 3.7758 3.8129 3.8813 3.9298 4.0369 4.1882 4.2312 4.3177 4.4476 4.4962 4.6094 4.6281 4.6910 4.7092 4.7874 4.8613 4.9446 4.9755 5.0742 5.2248 5.4590 5.4973 6.0747 6.1241 6.5268 6.6049 6.8303 6.9344 7.4116 7.4820 10.1933 10.2231 10.9750 11.0063 11.5912 11.7120 12.2805 12.3597 13.2788 13.2893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 5230 PWs) bands (ev): -5.0012 -5.0004 -4.7042 -4.7033 1.8736 1.9498 2.2382 2.3323 3.0335 3.0384 3.1542 3.2239 3.2817 3.3518 3.3900 3.4968 3.7243 3.7439 3.9083 3.9499 4.0480 4.1248 4.2458 4.3827 4.4750 4.5340 4.5553 4.5939 4.6553 4.6996 4.7365 4.8135 4.8783 4.9350 4.9838 5.1543 5.2360 5.3703 6.4004 6.4539 6.7493 6.7927 7.1003 7.1602 7.5607 7.6074 9.6563 9.6712 10.1462 10.1807 12.5242 12.5563 12.5936 12.6355 13.4321 13.4725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 5212 PWs) bands (ev): -5.2070 -5.2067 -4.6932 -4.6892 2.2421 2.3010 2.6652 2.6805 3.1373 3.1445 3.2806 3.2929 3.4375 3.4611 3.6837 3.6863 3.6868 3.7503 3.8062 3.8890 3.9076 4.0357 4.1872 4.2407 4.5180 4.5466 4.6749 4.6883 4.7626 4.8106 4.8248 4.8952 4.8984 4.9277 5.0729 5.1227 5.3836 5.4204 5.4575 5.5616 6.3882 6.7141 6.9550 7.0359 7.5353 7.5951 10.0572 10.0605 11.2029 11.2509 11.2787 11.3581 12.5612 12.5680 12.6368 12.6749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 5212 PWs) bands (ev): -5.0535 -5.0529 -4.7140 -4.7112 2.0161 2.0736 2.4417 2.5017 2.8915 2.9326 3.2576 3.2810 3.3915 3.4490 3.5710 3.5842 3.7464 3.7768 3.8363 3.8816 3.9903 4.0674 4.2685 4.3122 4.4466 4.5277 4.5967 4.6511 4.7169 4.7398 4.7915 4.8598 4.9136 4.9755 5.1497 5.2028 5.2938 5.3927 5.7459 5.8406 6.1707 6.3387 7.1042 7.2206 7.4952 7.6467 10.4644 10.4934 11.2298 11.2602 11.5631 11.5861 12.3040 12.4105 13.2085 13.2445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5204 PWs) bands (ev): -4.9423 -4.9414 -4.6898 -4.6879 1.8874 1.9542 2.1744 2.2454 2.8291 2.8449 3.2275 3.2952 3.3658 3.4399 3.5469 3.5904 3.7457 3.8276 3.8716 3.8985 4.0358 4.1501 4.2477 4.3548 4.4459 4.5194 4.5466 4.6306 4.6569 4.7203 4.7556 4.8272 4.9075 4.9815 5.0005 5.1266 5.2377 5.3350 5.8134 5.8946 6.1583 6.1986 7.0682 7.2005 7.3850 7.4992 10.3253 10.3629 10.9528 11.0009 12.2858 12.3023 12.6771 12.6921 13.5041 13.5261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 5223 PWs) bands (ev): -4.8413 -4.8404 -4.6654 -4.6640 1.9381 1.9681 2.0742 2.0929 2.4171 2.4989 3.3751 3.4304 3.5294 3.5403 3.6929 3.7622 3.8469 3.8571 3.9882 4.0160 4.1104 4.1946 4.3321 4.3477 4.4096 4.5263 4.5325 4.5714 4.6953 4.7196 4.7245 4.8000 4.8162 4.8446 4.9327 5.0627 5.1599 5.2346 5.2996 5.3687 5.9666 6.0269 6.6805 6.7681 6.8651 6.9673 11.1408 11.1465 12.0553 12.1979 12.2890 12.4492 13.2855 13.2941 13.6509 13.7506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.2000 ( 5221 PWs) bands (ev): -5.2893 -5.2881 -4.6866 -4.6850 2.3685 2.4605 2.8112 2.8775 3.1773 3.2259 3.3157 3.3614 3.4061 3.4487 3.4984 3.5829 3.6957 3.7647 3.7912 3.8736 3.9968 4.0239 4.2287 4.3247 4.4253 4.4948 4.5324 4.6143 4.6716 4.7568 4.8173 4.8849 4.9183 5.0071 5.1572 5.2331 5.5282 5.6038 5.9833 6.0441 6.1725 6.3146 6.9528 7.0955 7.3416 7.4775 9.5966 9.6238 10.5589 10.5941 11.1244 11.1709 12.9298 12.9828 13.7398 13.8057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4000 ( 5218 PWs) bands (ev): -5.1195 -5.1184 -4.7259 -4.7248 2.0895 2.1296 2.6082 2.6721 2.9142 2.9425 3.2674 3.3018 3.3711 3.4210 3.4797 3.5424 3.6893 3.7195 3.8307 3.9176 4.0674 4.1427 4.2155 4.3807 4.4335 4.5116 4.6131 4.6438 4.7077 4.7297 4.7598 4.8305 4.8971 4.9880 5.1832 5.2733 5.4161 5.4939 6.0456 6.1479 6.4052 6.5830 6.9723 7.0792 7.2940 7.3800 10.1866 10.2613 10.8067 10.8429 11.9662 12.0293 12.6391 12.6783 13.0155 13.1009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0000-0.4000 ( 5218 PWs) bands (ev): -5.1172 -5.1163 -4.7295 -4.7276 2.0905 2.1475 2.5809 2.6654 2.9197 2.9562 3.2648 3.3353 3.3710 3.3866 3.5301 3.6185 3.6417 3.7195 3.8559 3.9127 3.9732 4.1285 4.2707 4.3399 4.4289 4.5204 4.5942 4.6306 4.7054 4.7540 4.8133 4.8886 4.9392 5.0010 5.0377 5.1929 5.3656 5.5204 6.0430 6.1421 6.5615 6.6586 6.9308 7.0743 7.2515 7.2990 10.2264 10.2729 10.7850 10.8234 11.9980 12.0355 12.4776 12.5614 13.1215 13.2104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2000 0.4000 ( 5218 PWs) bands (ev): -5.1198 -5.1182 -4.7260 -4.7247 2.0635 2.1541 2.6015 2.6769 3.0387 3.0547 3.1923 3.2401 3.3073 3.3344 3.4528 3.5171 3.6894 3.7456 3.8111 3.9125 4.0697 4.1959 4.2930 4.3756 4.4573 4.5050 4.5531 4.5988 4.6379 4.7367 4.7901 4.8690 4.9007 4.9798 5.0994 5.1838 5.6711 5.6927 6.0056 6.0474 6.4429 6.5346 6.8758 6.9434 7.3520 7.5105 10.2014 10.2480 11.0127 11.0395 11.6707 11.7151 12.2455 12.3330 13.2320 13.2475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.4000 ( 5230 PWs) bands (ev): -5.0034 -5.0023 -4.7014 -4.7006 1.8563 1.9286 2.2716 2.3472 3.0211 3.0544 3.1491 3.2346 3.3182 3.3425 3.4074 3.4660 3.6671 3.6974 3.8657 3.9217 4.1037 4.1339 4.2730 4.3798 4.4760 4.5151 4.5663 4.6251 4.6742 4.6974 4.7224 4.7873 4.8701 4.9653 5.0295 5.1505 5.3027 5.3605 6.3494 6.4288 6.6501 6.8795 7.0171 7.1708 7.5553 7.7401 9.6067 9.6319 10.1905 10.2272 12.3966 12.4005 12.7068 12.7579 13.5204 13.6085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000-0.2000 ( 5212 PWs) bands (ev): -5.2102 -5.2086 -4.6873 -4.6857 2.2394 2.3214 2.6801 2.7098 3.0766 3.1153 3.3507 3.3840 3.4193 3.4269 3.5000 3.5503 3.6959 3.7823 3.8449 3.9114 3.9640 4.0524 4.1650 4.3166 4.3863 4.4529 4.5801 4.6138 4.6909 4.7241 4.8015 4.8571 4.9449 4.9823 5.1552 5.2392 5.3520 5.3880 5.8258 5.9187 6.3711 6.6359 6.9425 7.0597 7.3362 7.5391 10.1187 10.1568 11.1611 11.2272 11.2819 11.3130 12.5959 12.6304 12.8610 12.9081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000-0.4000 ( 5212 PWs) bands (ev): -5.0554 -5.0539 -4.7103 -4.7091 1.9914 2.0578 2.5160 2.5723 2.8815 2.9178 3.2288 3.2792 3.3316 3.3620 3.4485 3.4982 3.7701 3.8078 3.8735 3.9211 4.0550 4.1498 4.2892 4.3610 4.3930 4.4643 4.6039 4.6465 4.6971 4.7220 4.7986 4.8577 4.8905 4.9537 5.0844 5.2066 5.4283 5.5106 5.7563 5.8278 6.2451 6.3632 6.9924 7.1297 7.4883 7.7192 10.5940 10.6535 11.2366 11.2489 11.6706 11.7389 12.1057 12.2038 13.0129 13.1112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.4000 ( 5212 PWs) bands (ev): -5.0573 -5.0550 -4.7090 -4.7076 1.9867 2.0617 2.4875 2.5611 2.8751 2.9142 3.2522 3.2966 3.3786 3.4352 3.5376 3.5943 3.6474 3.7295 3.8082 3.9596 4.0083 4.0694 4.2826 4.3480 4.4463 4.4781 4.5750 4.6355 4.6887 4.7199 4.7649 4.8149 4.9045 4.9926 5.1248 5.1985 5.4974 5.5489 5.7050 5.7298 6.3713 6.4881 6.9242 7.0950 7.4502 7.7256 10.4373 10.5148 11.2694 11.3107 11.5946 11.6247 12.2716 12.3433 13.1273 13.2237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.4000 ( 5212 PWs) bands (ev): -5.0556 -5.0536 -4.7105 -4.7090 1.9956 2.0658 2.4834 2.5360 2.9109 2.9859 3.2042 3.2792 3.3297 3.3680 3.4428 3.5596 3.7604 3.7796 3.8652 3.9024 3.9827 4.1462 4.2897 4.3607 4.4329 4.5074 4.5957 4.6406 4.6779 4.7463 4.7892 4.8285 4.9143 4.9944 5.1925 5.2330 5.3384 5.3644 5.6807 5.7805 6.3864 6.4624 7.0740 7.1860 7.3991 7.6094 10.5874 10.6595 11.2800 11.2964 11.5496 11.5732 12.2122 12.2879 13.0740 13.1645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4000-0.4000 ( 5204 PWs) bands (ev): -4.9429 -4.9412 -4.6883 -4.6872 1.8585 1.9226 2.2413 2.3015 2.7976 2.8373 3.2174 3.2633 3.3568 3.3872 3.4841 3.5277 3.7760 3.7871 3.9395 3.9916 4.0642 4.1385 4.2828 4.3761 4.4440 4.4755 4.5573 4.6090 4.6561 4.7380 4.8063 4.8542 4.8853 4.9446 4.9984 5.0990 5.2281 5.3300 5.7696 5.8397 6.3176 6.3591 6.9941 7.0403 7.3985 7.4996 10.5210 10.5562 10.9629 11.0240 12.2169 12.2783 12.4474 12.4799 13.4723 13.5733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.4000 ( 5204 PWs) bands (ev): -4.9444 -4.9423 -4.6870 -4.6859 1.8497 1.9220 2.2287 2.3002 2.8309 2.8593 3.1898 3.2450 3.3852 3.4416 3.5215 3.5530 3.7580 3.8034 3.8354 3.9067 4.0590 4.1234 4.2740 4.3798 4.4592 4.5089 4.6046 4.6461 4.6824 4.6864 4.7748 4.8280 4.8881 4.9429 5.0100 5.1154 5.2001 5.3135 5.7960 5.8321 6.3510 6.4659 6.8951 6.9967 7.3879 7.5818 10.4324 10.4767 10.9227 10.9648 12.2214 12.2426 12.6305 12.6908 13.4864 13.5534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2000 0.4000 ( 5204 PWs) bands (ev): -4.9443 -4.9424 -4.6869 -4.6859 1.8538 1.9236 2.2433 2.2878 2.8038 2.8485 3.2412 3.2943 3.4001 3.4449 3.4653 3.5050 3.7013 3.7272 3.8900 3.9716 4.0688 4.1533 4.3057 4.3629 4.4108 4.4745 4.5848 4.6072 4.6737 4.7205 4.7509 4.8257 4.8829 4.9812 5.0615 5.1499 5.3386 5.3815 5.7377 5.7598 6.2995 6.3877 6.8453 7.0204 7.3970 7.6253 10.4460 10.4774 10.9896 11.0834 12.1757 12.2381 12.4664 12.5185 13.6292 13.7646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000-0.4000 ( 5223 PWs) bands (ev): -4.8419 -4.8402 -4.6643 -4.6634 1.8592 1.9244 2.1742 2.2043 2.3779 2.4655 3.3638 3.4212 3.5223 3.5839 3.6437 3.6649 3.8366 3.8809 3.9304 4.0297 4.1246 4.2209 4.3126 4.3803 4.4353 4.4605 4.5347 4.6316 4.6887 4.7096 4.7576 4.8044 4.8581 4.9242 4.9995 5.0374 5.1628 5.1908 5.2459 5.2931 6.1026 6.1916 6.5137 6.5397 6.9108 7.0410 11.5609 11.5833 11.7800 11.8391 12.2004 12.2573 13.1212 13.2186 13.6971 13.7927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9898 ev ! total energy = -296.85009151 Ry Harris-Foulkes estimate = -296.85009151 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70.50884464 Ry hartree contribution = 73.94206158 Ry xc contribution = -76.71817577 Ry ewald contribution = -223.56513268 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Ag3SI.save init_run : 99.88s CPU 172.07s WALL ( 1 calls) electrons : 1088.94s CPU 1243.89s WALL ( 1 calls) Called by init_run: wfcinit : 93.49s CPU 111.37s WALL ( 1 calls) potinit : 1.29s CPU 8.45s WALL ( 1 calls) Called by electrons: c_bands : 959.14s CPU 1082.76s WALL ( 11 calls) sum_band : 122.99s CPU 148.43s WALL ( 11 calls) v_of_rho : 2.36s CPU 6.28s WALL ( 11 calls) v_h : 0.01s CPU 0.05s WALL ( 11 calls) v_xc : 2.35s CPU 3.96s WALL ( 11 calls) newd : 3.87s CPU 6.21s WALL ( 11 calls) mix_rho : 0.68s CPU 2.80s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.67s WALL ( 529 calls) cegterg : 938.97s CPU 1056.66s WALL ( 253 calls) Called by sum_band: sum_band:bec : 0.99s CPU 3.80s WALL ( 253 calls) addusdens : 0.81s CPU 0.95s WALL ( 11 calls) Called by *egterg: h_psi : 838.50s CPU 949.17s WALL ( 1030 calls) s_psi : 4.14s CPU 6.07s WALL ( 1030 calls) g_psi : 0.06s CPU 0.07s WALL ( 754 calls) cdiaghg : 44.45s CPU 50.96s WALL ( 984 calls) cegterg:over : 64.96s CPU 69.91s WALL ( 754 calls) cegterg:upda : 0.82s CPU 3.32s WALL ( 754 calls) cegterg:last : 0.45s CPU 0.94s WALL ( 253 calls) Called by h_psi: h_psi:vloc : 793.91s CPU 890.46s WALL ( 1030 calls) h_psi:vnl : 44.53s CPU 58.62s WALL ( 1030 calls) add_vuspsi : 2.99s CPU 7.02s WALL ( 1030 calls) General routines calbec : 53.78s CPU 66.90s WALL ( 1283 calls) fft : 4.61s CPU 8.20s WALL ( 211 calls) fftw : 900.50s CPU 1008.69s WALL ( 172396 calls) Parallel routines fft_scatter : 895.84s CPU 971.49s WALL ( 172607 calls) PWSCF : 20m 3.78s CPU 25m42.70s WALL This run was terminated on: 20:59:39 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=