[Pw_forum] How dose the restart work?
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] How dose the restart work?
In data 22 ottobre 2009 alle ore 11:01:54, Pieremanuele Canepa ha scritto: > 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? It always reads the geometry, and the geometry history too for bfgs algorithm. It also reads the last charge density (which may be from an half completed scf cycle) and, if available, the last wavefunctions. > Would it possible to restart a job from the previous geometry instead > of the the wave function? Yes, you have to set startingwfc='whatever', remember to unset it afterward. Or you can copy the last geometry by hand and change the prefix or clean the tmp. > Can I do both of them? I'm not sure I understand what you mean here, if you mean "can I restart from both the last geometry and the last wfcs," then it is the default behaviour. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] How dose the restart work?
thank you, both of you were very clear ! Best regards - Original Message - From: Gabriele Sclauzero <sclau...@sissa.it> Date: Thursday, October 22, 2009 10:26 am Subject: Re: [Pw_forum] How dose the restart work? To: PWSCF Forum > 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
[Pw_forum] How dose the restart work?
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? Would it possible to restart a job from the previous geometry instead of the the wave function? Can I do both of them? All the best, Piero -- Pieremanuele Canepa Room 104 School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom ---
