Have you tried as recommended by your output file to activate option 'verbosity = high'?
I. On Nov 6, 2015 8:41 AM, "Ref Fymz" <[email protected]> wrote: > Hey, > > Thanks for your reply. The strange thing is, when I use an 8x8x8 k-point > grid, I do actually get all of the forces / energy contributions printed. > > I can give a sample output; > > 8x8x8 k-points > > “ > ! total energy = -15.76266360 Ry > Harris-Foulkes estimate = -15.76266360 Ry > est. exchange err (dexx) = 0.00000000 Ry > - averaged Fock potential = 0.00002736 Ry > + Fock energy = -0.00001368 Ry > > EXX self-consistency reached > > Forces acting on atoms (Ry/au): > > atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 > atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 > > Total force = 0.000000 Total SCF correction = 0.000000 > > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > -0.02 > -0.00000012 0.00000000 0.00000000 -0.02 0.00 0.00 > 0.00000000 -0.00000012 0.00000000 0.00 -0.02 0.00 > 0.00000000 0.00000000 -0.00000012 0.00 0.00 -0.02 > > > Writing output data file silicon.save > > init_run : 2.09s CPU 2.94s WALL ( 1 calls) > electrons : 4290.95s CPU 4299.01s WALL ( 2 calls) > forces : 0.03s CPU 0.04s WALL ( 1 calls) > stress : 509.33s CPU 510.68s WALL ( 1 calls) > > Called by init_run: > wfcinit : 1.81s CPU 2.16s WALL ( 1 calls) > potinit : 0.03s CPU 0.03s WALL ( 1 calls) > > Called by electrons: > c_bands : 4288.98s CPU 4295.89s WALL ( 9 calls) > sum_band : 1.34s CPU 1.34s WALL ( 9 calls) > v_of_rho : 0.14s CPU 0.14s WALL ( 9 calls) > mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) > > Called by c_bands: > init_us_2 : 0.09s CPU 0.11s WALL ( 696 calls) > ccgdiagg : 4287.42s CPU 4294.25s WALL ( 261 calls) > wfcrot : 3.18s CPU 3.28s WALL ( 174 calls) > > Called by sum_band: > > Called by *cgdiagg: > h_psi : 4288.38s CPU 4295.25s WALL ( 5063 calls) > cdiaghg : 0.03s CPU 0.06s WALL ( 174 calls) > > Called by h_psi: > add_vuspsi : 0.17s CPU 0.16s WALL ( 5063 calls) > > General routines > calbec : 1.34s CPU 1.42s WALL ( 10184 calls) > fft : 0.08s CPU 0.09s WALL ( 106 calls) > fftw : 8.89s CPU 8.93s WALL ( 16042 calls) > fftc : 4199.36s CPU 4216.09s WALL ( 5644288 calls) > fftcw : 1.72s CPU 1.84s WALL ( 3220 calls) > davcio : 0.00s CPU 0.00s WALL ( 29 calls) > > Parallel routines > fft_scatter : 2508.18s CPU 2519.17s WALL ( 5663656 calls) > > EXX routines > exx_grid : 0.21s CPU 0.21s WALL ( 1 calls) > exxinit : 15.51s CPU 15.72s WALL ( 2 calls) > vexx : 4279.04s CPU 4285.76s WALL ( 1088 calls) > exxenergy : 688.89s CPU 690.23s WALL ( 3 calls) > > PWSCF : 1h31m CPU 1h32m WALL > > > This run was terminated on: 8:23:10 6Nov2015 > > =----------------------------------------------------------- > -------------------= > JOB DONE. > =----------------------------------------------------------- > -------------------= > “ > > > > > 24x24x24 k-points; > > > “ > > total cpu time spent up to now is 1197.5 secs > > total energy = -63.05180650 Ry > Harris-Foulkes estimate = -63.05180650 Ry > estimated scf accuracy < 0.00000001 Ry > > iteration # 7 ecut= 160.00 Ry beta=0.70 > CG style diagonalization > ethr = 3.40E-11, avg # of iterations = 3.1 > > total cpu time spent up to now is 1343.4 secs > > End of self-consistent calculation > > Number of k-points >= 100: set verbosity='high' to print the bands. > > ------------------------------------------------------- > Primary job terminated normally, but 1 process returned > a non-zero exit code.. Per user-direction, the job has been aborted. > ------------------------------------------------------- > -------------------------------------------------------------------------- > mpirun detected that one or more processes exited with non-zero status, > thus causing > the job to be terminated. The first process to do so was: > > Process name: [[52590,1],6] > Exit code: 127 > -------------------------------------------------------------------------- > > “ > > So the k-point density seems to mess me up. Is it due to the number of > processors I'm using? I'm using 48. > > > Thanks, > > Phil > > On 6 November 2015 at 12:17, Ref Fymz <[email protected]> wrote: > >> Dear pw_forum, >> >> >> I am trying to use the HSE hybrid functional within quantum espresso, I >> have an 8 atom cubic silicon cell, and I have converged my k-point grid, >> q-point grid, and my wavefunction ecut. However, regardless of how much I >> change my screening parameter (from 0.0 bohr^-1 all the way to 100 >> bohr^-1), the difference between my lowest unoccupied and highest occupied >> state remains about 0.61 eV, this points towards a problem. Can anybody >> point me in the right direction? >> >> Also, when I do an scf run, I'm not getting the pressures / forces >> printed in the file, despite asking for them, is this due to the density of >> my k-point and q-point grid? >> >> The only other thing I can think it could be from is the ecutvcut / >> x_gamma_extrapolation / exxdiv_treatment. Has anybody else used QE for >> silicon successfully? >> >> My input looks like this; >> >> &control >> prefix='silicon', >> pseudo_dir = 'espresso/pseudo/', >> outdir='./tmp' >> tprnfor = .true. >> tstress = .true. >> restart_mode = 'from_scratch' >> >> / >> &system >> ibrav = 1, celldm(1) =10.327, nat= 8, ntyp= 1, >> ecutwfc = 120, input_dft = 'hse' >> nqx1 = 8, nqx2 = 8, nqx3 = 8 >> nbnd = 32 >> screening_parameter = 100 >> occupations = 'fixed' >> / >> &electrons >> diagonalization='cg' >> conv_thr = 1.0e-9 >> / >> ATOMIC_SPECIES >> Si 28.086 Si.pbe-mt_fhi.UPF >> >> ATOMIC_POSITIONS alat >> Si 0.0 0.0 0.0 >> Si 0.5 0.5 0.0 >> Si 0.5 0.0 0.5 >> Si 0.0 0.5 0.5 >> Si 0.25 0.25 0.25 >> Si 0.75 0.75 0.25 >> Si 0.75 0.25 0.75 >> Si 0.25 0.75 0.75 >> >> K_POINTS automatic >> 24 24 24 0 0 0 >> >> >> >> I would also like to add that when I add a F-D smearing temperature, my >> output still only gives me the total energy (it seems to abort before >> printing the breakdown of TS / XC / hartree / one electron / etc). Is this >> also because of my dense kpoint grid? My output has this line a the end. >> >> " >> Primary job terminated normally, but 1 process returned >> a non-zero exit code.. Per user-direction, the job has been aborted. >> ------------------------------------------------------- >> -------------------------------------------------------------------------- >> mpirun detected that one or more processes exited with non-zero status, >> thus causing >> the job to be terminated. The first process to do so was: >> >> Process name: [[44615,1],12] >> Exit code: 127 >> " >> >> Thanks again, hope you can shed some light on this for me, >> >> >> >> Thanks, >> >> >> Phil >> >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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