Program PWSCF v.6.beta (svn rev. 12993) starts on 21Sep2016 at 13:26:47 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 HOST : @host@ ARCH : x86_64 CC : icc CPP : cpp F90 : mpiifort F77 : ifort DFLAGS : -D__INTEL -D__FFTW3 -D__MPI -D__SCALAPACK BLAS LIBS : -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK LIBS : FFT LIBS : -lfftw3 MASS LIBS : 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 band group 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 57394 7160 Max 2548 1016 254 226922 57400 7170 Sum 20369 8121 2029 1815357 459173 57327 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= 30 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) Estimated max dynamical RAM per process > 95.30Mb Estimated total allocated dynamical RAM > 762.41Mb 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: 91.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 negative rho (up, down): 1.024E-03 0.000E+00 total cpu time spent up to now is 3.7 secs total energy = -74.96965692 Ry Harris-Foulkes estimate = -76.58105270 Ry estimated scf accuracy < 2.35745251 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-03, avg # of iterations = 5.0 negative rho (up, down): 1.153E-03 0.000E+00 total cpu time spent up to now is 5.0 secs total energy = -75.28475733 Ry Harris-Foulkes estimate = -75.42609533 Ry estimated scf accuracy < 0.24707999 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-04, avg # of iterations = 8.0 negative rho (up, down): 1.003E-03 0.000E+00 total cpu time spent up to now is 6.4 secs total energy = -75.34070239 Ry Harris-Foulkes estimate = -75.36301962 Ry estimated scf accuracy < 0.03651597 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 9.0 negative rho (up, down): 6.980E-04 0.000E+00 total cpu time spent up to now is 7.9 secs total energy = -75.35056346 Ry Harris-Foulkes estimate = -75.35081163 Ry estimated scf accuracy < 0.00125927 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-06, avg # of iterations = 8.0 negative rho (up, down): 8.535E-04 0.000E+00 total cpu time spent up to now is 9.3 secs total energy = -75.35084035 Ry Harris-Foulkes estimate = -75.35079932 Ry estimated scf accuracy < 0.00003152 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 8.0 negative rho (up, down): 8.934E-04 0.000E+00 total cpu time spent up to now is 10.7 secs total energy = -75.35084941 Ry Harris-Foulkes estimate = -75.35085049 Ry estimated scf accuracy < 0.00000312 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 negative rho (up, down): 9.049E-04 0.000E+00 total cpu time spent up to now is 11.8 secs total energy = -75.35084970 Ry Harris-Foulkes estimate = -75.35084995 Ry estimated scf accuracy < 0.00000054 Ry iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 2.0 negative rho (up, down): 9.054E-04 0.000E+00 total cpu time spent up to now is 12.9 secs total energy = -75.35084982 Ry Harris-Foulkes estimate = -75.35084985 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 2.0 negative rho (up, down): 9.031E-04 0.000E+00 total cpu time spent up to now is 14.1 secs total energy = -75.35084984 Ry Harris-Foulkes estimate = -75.35084984 Ry estimated scf accuracy < 6.5E-09 Ry iteration # 10 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 negative rho (up, down): 9.028E-04 0.000E+00 total cpu time spent up to now is 15.2 secs total energy = -75.35084984 Ry Harris-Foulkes estimate = -75.35084984 Ry estimated scf accuracy < 4.6E-10 Ry iteration # 11 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-12, avg # of iterations = 3.0 negative rho (up, down): 9.031E-04 0.000E+00 total cpu time spent up to now is 16.3 secs total energy = -75.35084984 Ry Harris-Foulkes estimate = -75.35084984 Ry estimated scf accuracy < 1.7E-10 Ry iteration # 12 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-13, avg # of iterations = 2.0 negative rho (up, down): 9.030E-04 0.000E+00 total cpu time spent up to now is 17.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28664 PWs) bands (ev): -20.9520 -18.1845 -18.1829 -14.6499 -14.6488 -12.8015 -10.9895 -10.9005 -10.1220 -10.1203 -9.0677 -8.1477 -8.1474 -6.3556 -6.3541 -1.3145 -1.3131 -0.4186 0.1530 0.1530 0.2302 0.3791 0.5342 0.5462 0.7050 0.7736 0.7751 0.9238 1.0557 1.0567 highest occupied, lowest unoccupied level (ev): -6.3541 -1.3145 ! total energy = -75.35084984 Ry Harris-Foulkes estimate = -75.35084984 Ry estimated scf accuracy < 2.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -352.09331816 Ry hartree contribution = 178.95146060 Ry xc contribution = -24.64415342 Ry ewald contribution = 122.43516114 Ry convergence has been achieved in 12 iterations Writing output data file Benzene.save init_run : 2.12s CPU 2.19s WALL ( 1 calls) electrons : 14.50s CPU 15.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.14s CPU 0.15s WALL ( 1 calls) potinit : 0.87s CPU 0.87s WALL ( 1 calls) Called by electrons: c_bands : 5.87s CPU 5.99s WALL ( 12 calls) sum_band : 4.99s CPU 5.26s WALL ( 12 calls) v_of_rho : 0.70s CPU 0.74s WALL ( 13 calls) newd : 1.55s CPU 1.77s WALL ( 13 calls) mix_rho : 0.87s CPU 0.88s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 25 calls) regterg : 5.79s CPU 5.90s WALL ( 12 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 12 calls) addusdens : 2.68s CPU 2.93s WALL ( 12 calls) Called by *egterg: h_psi : 5.06s CPU 5.14s WALL ( 70 calls) s_psi : 0.09s CPU 0.09s WALL ( 70 calls) g_psi : 0.03s CPU 0.03s WALL ( 57 calls) rdiaghg : 0.13s CPU 0.14s WALL ( 69 calls) Called by h_psi: h_psi:pot : 5.03s CPU 5.10s WALL ( 70 calls) h_psi:calbec : 0.10s CPU 0.10s WALL ( 70 calls) vloc_psi : 4.83s CPU 4.91s WALL ( 70 calls) add_vuspsi : 0.09s CPU 0.09s WALL ( 70 calls) General routines calbec : 0.12s CPU 0.12s WALL ( 82 calls) fft : 3.08s CPU 3.13s WALL ( 112 calls) ffts : 0.13s CPU 0.13s WALL ( 25 calls) fftw : 4.06s CPU 4.13s WALL ( 1342 calls) interpolate : 0.91s CPU 0.93s WALL ( 25 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 2.76s CPU 2.78s WALL ( 1479 calls) PWSCF : 16.86s CPU 17.63s WALL This run was terminated on: 13:27: 5 21Sep2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=