[Pw_forum] HSE Screening Parameter
reffymz at gmail.com
Fri Nov 6 15:31:09 CET 2015
Yes I did, it just prints out the corresponding kpoint points and
occupation numbers. No added data about forces / stresses / individual
energy contributions are contained. As I said, when I use an 8x8x8 grid
this works fine, but with a 24x24x24 it doesn't.
On 5 November 2015 at 09:02, 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;
> pseudo_dir = 'espresso/pseudo/',
> tprnfor = .true.
> tstress = .true.
> restart_mode = 'from_scratch'
> 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'
> conv_thr = 1.0e-9
> 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
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