AFAIK, forces are not implemented for hybrids, like HSE. This probably should be explicitly written in your out file (which is a good idea to attach, by the way)
-- Ilya On Fri, Nov 6, 2015 at 7:17 AM, 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
