[Pw_forum] How dose the restart work?

[Lorenzo Paulatto]

In data 22 ottobre 2009 alle ore 11:01:54, Pieremanuele Canepa  
<pc229 at kent.ac.uk> 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

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Lorenzo Paulatto
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