Program PWSCF v.6.0 (svn rev. 13298) starts on 10Feb2017 at 9:44:51 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 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 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 Ag.pbe-dn-rrkjus_psl.0.1.UPF: wavefunction(s) 4D 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 81 39 13 1376 479 92 Max 82 40 14 1380 484 95 Sum 649 313 109 11017 3839 749 Title: TDDFPT-EELS Example Ag (US PP) bravais-lattice index = 2 lattice parameter (alat) = 7.7170 a.u. unit-cell volume = 114.8909 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.717000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ag read from file: ../pseudo/Ag.pbe-dn-rrkjus_psl.0.1.UPF MD5 check sum: c8914742e10774a361517133f8a53ff1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1237 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ag 11.00 107.86820 Ag( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ag tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 Dense grid: 11017 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 3839 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.07MB Estimated total allocated dynamical RAM > 8.57MB Initial potential from superposition of free atoms starting charge 10.99960, renormalised to 11.00000 Starting wfc are 9 randomized atomic wfcs + 1 random wfc total cpu time spent up to now is 0.5 secs per-process dynamical memory: 15.4 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 2.7 total cpu time spent up to now is 0.7 secs total energy = -94.92956802 Ry Harris-Foulkes estimate = -94.93090068 Ry estimated scf accuracy < 0.00246681 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 2.1 total cpu time spent up to now is 0.8 secs total energy = -94.93015688 Ry Harris-Foulkes estimate = -94.93105713 Ry estimated scf accuracy < 0.00166797 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs total energy = -94.93053795 Ry Harris-Foulkes estimate = -94.93052727 Ry estimated scf accuracy < 0.00001385 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 3.2 total cpu time spent up to now is 0.9 secs total energy = -94.93055190 Ry Harris-Foulkes estimate = -94.93055268 Ry estimated scf accuracy < 0.00000269 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs total energy = -94.93055207 Ry Harris-Foulkes estimate = -94.93055214 Ry estimated scf accuracy < 0.00000018 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.1 secs total energy = -94.93055212 Ry Harris-Foulkes estimate = -94.93055212 Ry estimated scf accuracy < 9.1E-10 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1.2 secs total energy = -94.93055212 Ry Harris-Foulkes estimate = -94.93055212 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-12, avg # of iterations = 2.3 total cpu time spent up to now is 1.3 secs total energy = -94.93055212 Ry Harris-Foulkes estimate = -94.93055212 Ry estimated scf accuracy < 1.1E-12 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.6 total cpu time spent up to now is 1.3 secs total energy = -94.93055212 Ry Harris-Foulkes estimate = -94.93055212 Ry estimated scf accuracy < 1.8E-12 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1.4 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 513 PWs) bands (ev): 5.7678 8.2547 8.4630 8.4630 9.3518 9.3518 29.1009 30.9456 33.3128 33.3128 k =-0.3750 0.3750-0.1250 ( 497 PWs) bands (ev): 7.1735 8.2880 8.6312 8.7044 9.3321 10.5985 23.0421 27.2940 31.6207 33.9742 k = 0.3750-0.3750 0.6250 ( 487 PWs) bands (ev): 6.9882 8.1678 8.5595 9.3644 10.2080 13.4084 17.3554 27.9701 29.6048 30.0074 k = 0.1250-0.1250 0.3750 ( 497 PWs) bands (ev): 6.7884 7.9458 8.6338 8.7721 9.3858 9.6672 26.3221 30.0437 30.1924 32.6799 k =-0.1250 0.6250 0.1250 ( 488 PWs) bands (ev): 7.2199 7.4762 9.0250 9.3397 10.0791 11.2049 23.7447 26.5992 26.7626 30.2872 k = 0.6250-0.1250 0.8750 ( 491 PWs) bands (ev): 7.3571 7.6533 8.6091 9.4867 10.2348 16.4783 18.9975 21.9682 23.7762 32.8506 k = 0.3750 0.1250 0.6250 ( 490 PWs) bands (ev): 7.4517 8.0313 8.3663 9.1272 9.9006 12.8544 20.5297 25.0082 27.3983 32.6756 k =-0.1250-0.8750 0.1250 ( 482 PWs) bands (ev): 6.8921 7.0649 9.7941 9.8912 10.3125 14.5171 21.1442 22.1869 24.7838 30.2420 k =-0.3750 0.3750 0.3750 ( 492 PWs) bands (ev): 6.8073 8.4025 8.4025 9.9628 9.9628 10.6188 19.6294 29.5109 31.9174 31.9174 k = 0.3750-0.3750 1.1250 ( 487 PWs) bands (ev): 7.4329 7.9988 8.6250 9.0626 9.9320 15.3113 18.1445 22.9625 28.4393 30.1043 the Fermi energy is 13.0162 ev ! total energy = -94.93055212 Ry Harris-Foulkes estimate = -94.93055212 Ry estimated scf accuracy < 4.4E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -0.72747154 Ry hartree contribution = 13.38252496 Ry xc contribution = -35.69612523 Ry ewald contribution = -71.88911636 Ry smearing contrib. (-TS) = -0.00036395 Ry convergence has been achieved in 10 iterations Writing output data file Ag.save init_run : 0.14s CPU 0.15s WALL ( 1 calls) electrons : 0.82s CPU 0.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.43s CPU 0.46s WALL ( 11 calls) sum_band : 0.25s CPU 0.27s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.12s CPU 0.13s WALL ( 11 calls) mix_rho : 0.00s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 230 calls) cegterg : 0.42s CPU 0.44s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 110 calls) addusdens : 0.16s CPU 0.18s WALL ( 11 calls) Called by *egterg: h_psi : 0.33s CPU 0.34s WALL ( 391 calls) s_psi : 0.00s CPU 0.00s WALL ( 391 calls) g_psi : 0.00s CPU 0.00s WALL ( 271 calls) cdiaghg : 0.06s CPU 0.07s WALL ( 371 calls) Called by h_psi: h_psi:pot : 0.33s CPU 0.34s WALL ( 391 calls) h_psi:calbec : 0.05s CPU 0.01s WALL ( 391 calls) vloc_psi : 0.28s CPU 0.33s WALL ( 391 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 391 calls) General routines calbec : 0.08s CPU 0.01s WALL ( 501 calls) fft : 0.03s CPU 0.02s WALL ( 176 calls) ffts : 0.00s CPU 0.00s WALL ( 22 calls) fftw : 0.31s CPU 0.36s WALL ( 6924 calls) interpolate : 0.00s CPU 0.01s WALL ( 22 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.23s CPU 0.08s WALL ( 7122 calls) PWSCF : 1.35s CPU 1.56s WALL This run was terminated on: 9:44:53 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=