[Pw_forum] How dose the restart work?

[pc229 at kent.ac.uk]

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
> > -----------------------------------------------------------
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> > 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                             |
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---
Pieremanuele Canepa
Room 230
School of Physical Sciences, Ingram Building, 
University of Kent, Canterbury, Kent, 
CT2 7NH
United Kingdom


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