[Pw_forum] HSE Screening Parameter

[Ilya Ryabinkin]

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 <reffymz at gmail.com> 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
>
>
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