thank you, both of you were very clear ! Best regards ----- Original Message ----- From: Gabriele Sclauzero <[email protected]> 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
