[Pw_forum] How dose the restart work?
pc229 at kent.ac.uk
pc229 at kent.ac.uk
Thu Oct 22 11:46:36 CEST 2009
thank you, both of you were very clear !
Best regards
----- Original Message -----
From: Gabriele Sclauzero <sclauzer at sissa.it>
Date: Thursday, October 22, 2009 10:26 am
Subject: Re: [Pw_forum] How dose the restart work?
To: PWSCF Forum <pw_forum at pwscf.org>
> Dear Pieremanuele
>
> Pieremanuele Canepa wrote:
> > Dear all ,
> > my question for today is: How does the restart work in PWscf
> when in a
> > vc-relax job?
> > Once activated the restart, as restart_mode = 'restart', in the
> > control section, will PWscf read either the last wave function
> and the
> > last geometry or just the last density?
>
> I don't know much about specificity of vc-relax, but in general
> when restarting pwscf the
> atomic configuration will be read from file (see in
> prefix.save/data_file.xml) as well as
> the wavefuntions and charge density from the last iteration of
> the previous run (if the
> files are availalable).
> If using wfc_extrapolation and pot_extrapolation, perhaps also
> older wfcs and older rho
> from previous run will be read from file.
>
> > Would it possible to restart a job from the previous geometry
> instead> of the the wave function?
>
> You can avoid the wavefunction to be read specifying
> startingwfc='atomic' (or simply
> removing/renaming the file). The code will use a superposition
> of atomic wavefunctions to
> build the initial guess (as for the first iteration of a run
> "from_scratch"), but this
> will require more time to perform the first iteration of the scf
> cycle.
> > Can I do both of them?
>
> Both what?
>
>
> HTH
>
> GS
>
> >
> > All the best, Piero
> > --
> > Pieremanuele Canepa
> > Room 104
> > School of Physical Sciences, Ingram Building,
> > University of Kent, Canterbury, Kent,
> > CT2 7NH
> > United Kingdom
> > -----------------------------------------------------------
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD
> Student |
> | c/o: SISSA & CNR-INFM
> Democritos, |
> | via Beirut 2-4,
> 34014 Trieste (Italy) |
> | email:
> sclauzer at sissa.it |
> | phone: +39 040 3787
> 511 |
> | skype:
> gurlonotturno |
> o ------------------------------------------------ o
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
---
Pieremanuele Canepa
Room 230
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091022/272cbff5/attachment.htm
More information about the Pw_forum
mailing list