[Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

[Lorenzo Paulatto]

Hello,
It is not already implemented, it would take some coding and testing. It
would also produce a huge amount of data.

Keep in mind that pw.x does Born Oppenheimer MD, hence if you are only
interested in the wavefunctions of some intermediate steps, you can compute
those atomic configurations in separate scf calculations, and the result
will be the same.

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On 5 Nov 2016 1:59 a.m., "Allen Majewski" <majewski at phys.ufl.edu> wrote:

> Hello all,
>
>
> Is there a way to save the wavefunctions that result from the scf cycle at
> each MD step? (BO md via pw.x)
>
>
> What I mean is, to have the ability to run other executables e.g.
> pp.x, gipaw.x, etc. using the electronic structure that was computed at
> EACH md step, thus being able to calculate quantities along the md
> trajectory.
>
>
> I see the parameter
>
> > "diskio"= "'high': save all data to disk at each SCF step
>
>
> That doesn't sound like exactly what I'm looking for, but perhaps I'm
> wrong.
>
>
> It is obviously possible in an N step md run to grab the N sets atomic
> positions, and re-run 'scf' N times, but this is less efficient.
>
>
> Thanks
>
>
>
> --
> Allen Majewski
> ------------------
> Physics Department
> University of Florida, NPB B134
> majewski at phys.ufl.edu
> 630 484 1345
>
>
>
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