[Pw_forum] Using the outdir from vc-relax

[Giuseppe Mattioli]

Not sure; it should be the 4.2 one, but I suppose that the best thing is to 
try with the most recent stable 4.3.1 version...
G.

On Wednesday 13 July 2011 19:21:52 Izaak Williamson wrote:
> Thank you for your response.
>
> The version I was using was espresso-4.1.3. On which version did they start
> running an scf at the end of a vc-relax calculation?
>
>
>
> ________________________________
> From: Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Sent: Wednesday, July 13, 2011 1:04 AM
> Subject: Re: [Pw_forum] Using the outdir from vc-relax
>
>
> Which QE version are you using? The newest ones should perform an scf cycle
> at the end of a vc-relax calculation, which should allow one to obtain
> meaningful projwfc.x results.
>
> On Tuesday 12 July 2011 22:41:40 Izaak Williamson wrote:
> > Hello everyone,
> >
> >
> > When I run a vc-relax calculations and attempt running projwfc, it does
> > not give me the correct charge on the atoms. When I run projwfc on relax
> > calculations (for the same system), however, it works fine. Is there a
> > problem with vc-relax that is not allowing projwfc to work with its
> > outdir files properly? Do I need to run an scf calculation on the
> > vc-relax output before running projwfc?
> >
> > Thanks for any help.



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