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