[Pw_forum] Using the outdir from vc-relax

[Izaak Williamson]

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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