Program PWSCF v.5.3.0 (svn rev. 12127) starts on 14Feb2016 at 17:58:19 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 C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file H.pz-rrkjus.UPF: wavefunction(s) 1S renormalized gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 2545 1014 252 226917 57384 7160 Max 2548 1016 254 226922 57411 7170 Sum 20369 8121 2029 1815357 459173 57327 Tot 10185 4061 1015 Title: TDDFPT benzene test bravais-lattice index = 6 lattice parameter (alat) = 32.0000 a.u. unit-cell volume = 27197.4400 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 15 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 32.000000 celldm(2)= 0.000000 celldm(3)= 0.830000 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 0.830000 ) 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 1.204819 ) PseudoPot. # 1 for C read from file: ../pseudo/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: ../pseudo/H.pz-rrkjus.UPF MD5 check sum: c325bf28c048744aca8614a82587641e Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1061 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01000 C ( 1.00) H 1.00 1.00000 H ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.3326627 0.3732718 0.2952697 ) 2 C tau( 2) = ( 0.4043454 0.4973890 0.2952697 ) 3 C tau( 3) = ( 0.4760191 0.4560089 0.2952697 ) 4 C tau( 4) = ( 0.4760166 0.3732585 0.2952697 ) 5 C tau( 5) = ( 0.4043364 0.3318871 0.2952697 ) 6 C tau( 6) = ( 0.3326674 0.4560225 0.2952697 ) 7 H tau( 7) = ( 0.4043574 0.5617361 0.2952697 ) 8 H tau( 8) = ( 0.5317432 0.4881776 0.2952697 ) 9 H tau( 9) = ( 0.5317393 0.3410894 0.2952697 ) 10 H tau( 10) = ( 0.4043332 0.2675452 0.2952697 ) 11 H tau( 11) = ( 0.2769368 0.3411096 0.2952697 ) 12 H tau( 12) = ( 0.2769507 0.4882003 0.2952697 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 907679 G-vectors FFT dimensions: ( 162, 162, 135) Smooth grid: 229587 G-vectors FFT dimensions: ( 108, 108, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 3585, 15) NL pseudopotentials 3.28 Mb ( 3585, 60) Each V/rho on FFT grid 6.81 Mb ( 446148) Each G-vector array 0.87 Mb ( 113461) G-vector shells 0.31 Mb ( 41130) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.64 Mb ( 3585, 60) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.01 Mb ( 60, 15) Arrays for rho mixing 54.46 Mb ( 446148, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.002427 starting charge 29.44704, renormalised to 30.00000 negative rho (up, down): 2.473E-03 0.000E+00 Starting wfc are 30 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 89.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 9.749E-04 0.000E+00 total cpu time spent up to now is 3.3 secs total energy = -74.98461684 Ry Harris-Foulkes estimate = -76.57592771 Ry estimated scf accuracy < 2.33168928 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-03, avg # of iterations = 2.0 negative rho (up, down): 8.638E-04 0.000E+00 total cpu time spent up to now is 4.2 secs total energy = -75.31254094 Ry Harris-Foulkes estimate = -75.41374722 Ry estimated scf accuracy < 0.18230954 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-04, avg # of iterations = 2.0 negative rho (up, down): 7.302E-04 0.000E+00 total cpu time spent up to now is 5.1 secs total energy = -75.34593249 Ry Harris-Foulkes estimate = -75.35623729 Ry estimated scf accuracy < 0.01716296 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-05, avg # of iterations = 2.0 negative rho (up, down): 7.040E-04 0.000E+00 total cpu time spent up to now is 6.0 secs total energy = -75.35068447 Ry Harris-Foulkes estimate = -75.35066086 Ry estimated scf accuracy < 0.00048087 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 3.0 negative rho (up, down): 8.273E-04 0.000E+00 total cpu time spent up to now is 7.0 secs total energy = -75.35083473 Ry Harris-Foulkes estimate = -75.35083204 Ry estimated scf accuracy < 0.00005138 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.0 negative rho (up, down): 9.271E-04 0.000E+00 total cpu time spent up to now is 7.9 secs total energy = -75.35084817 Ry Harris-Foulkes estimate = -75.35085083 Ry estimated scf accuracy < 0.00000526 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 3.0 negative rho (up, down): 9.071E-04 0.000E+00 total cpu time spent up to now is 8.9 secs total energy = -75.35084975 Ry Harris-Foulkes estimate = -75.35085011 Ry estimated scf accuracy < 0.00000049 Ry iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 2.0 negative rho (up, down): 9.031E-04 0.000E+00 total cpu time spent up to now is 9.8 secs total energy = -75.35084982 Ry Harris-Foulkes estimate = -75.35084984 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-11, avg # of iterations = 3.0 negative rho (up, down): 9.027E-04 0.000E+00 total cpu time spent up to now is 10.8 secs total energy = -75.35084984 Ry Harris-Foulkes estimate = -75.35084984 Ry estimated scf accuracy < 2.8E-09 Ry iteration # 10 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-12, avg # of iterations = 3.0 negative rho (up, down): 9.030E-04 0.000E+00 total cpu time spent up to now is 11.7 secs total energy = -75.35084984 Ry Harris-Foulkes estimate = -75.35084984 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 11 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-12, avg # of iterations = 3.0 negative rho (up, down): 9.030E-04 0.000E+00 total cpu time spent up to now is 12.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28664 PWs) bands (ev): -20.9521 -18.1846 -18.1829 -14.6499 -14.6488 -12.8015 -10.9895 -10.9005 -10.1220 -10.1203 -9.0677 -8.1477 -8.1475 -6.3556 -6.3541 highest occupied level (ev): -6.3541 ! total energy = -75.35084984 Ry Harris-Foulkes estimate = -75.35084984 Ry estimated scf accuracy < 4.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -352.09338023 Ry hartree contribution = 178.95152872 Ry xc contribution = -24.64415946 Ry ewald contribution = 122.43516114 Ry convergence has been achieved in 11 iterations Writing output data file Benzene.save init_run : 2.16s CPU 2.21s WALL ( 1 calls) electrons : 9.84s CPU 10.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.14s CPU 0.14s WALL ( 1 calls) potinit : 0.86s CPU 0.86s WALL ( 1 calls) Called by electrons: c_bands : 2.50s CPU 2.52s WALL ( 11 calls) sum_band : 4.05s CPU 4.31s WALL ( 11 calls) v_of_rho : 0.66s CPU 0.67s WALL ( 12 calls) newd : 1.38s CPU 1.61s WALL ( 12 calls) mix_rho : 0.78s CPU 0.79s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 23 calls) regterg : 2.43s CPU 2.45s WALL ( 11 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 11 calls) addusdens : 2.42s CPU 2.64s WALL ( 11 calls) Called by *egterg: h_psi : 2.32s CPU 2.33s WALL ( 41 calls) s_psi : 0.04s CPU 0.04s WALL ( 41 calls) g_psi : 0.01s CPU 0.01s WALL ( 29 calls) rdiaghg : 0.03s CPU 0.03s WALL ( 40 calls) Called by h_psi: add_vuspsi : 0.04s CPU 0.04s WALL ( 41 calls) General routines calbec : 0.06s CPU 0.06s WALL ( 52 calls) fft : 2.75s CPU 2.83s WALL ( 103 calls) ffts : 0.11s CPU 0.11s WALL ( 23 calls) fftw : 1.84s CPU 1.87s WALL ( 624 calls) interpolate : 0.82s CPU 0.85s WALL ( 23 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 2.05s CPU 2.08s WALL ( 750 calls) PWSCF : 12.18s CPU 12.83s WALL This run was terminated on: 17:58:32 14Feb2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=