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

[Paolo Giannozzi]

I think that the option "pw2casino" allows to save wavefunctions at each
step, in the format suitable for QMC code "casino". One might follow that
example.

Paolo

On Sat, Nov 5, 2016 at 9:11 AM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> 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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>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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