[Pw_forum] vc-relax

[Eric Abel]

Hi roma,

Do you mind posting your input file...if you'd rather keep the material 
composition under wraps, I understand...just omit the ATOMIC SPECIES card.

Eric


>From: roma <roma at srmp.saclay.cea.fr>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] vc-relax
>Date: Mon, 11 Sep 2006 09:00:21 +0200
>
>Hello,
>
>I have used vc-relax, the last time it was a couple of months ago with
>PWSCF 3.1. In the input I had no verbosity flag (so it was the default
>one) but I had:
>     tstress = .true.,
>     tprnfor = .true.,
>In the output file (with no change of the verbosity flag) after the last
>converged electronic iteration, I had forces, stresses, and then the
>following:
>
>      Wentzcovitch Damped Dynamics: convergence achieved, Efinal=
>-1737.31382172
>
>------------------------------------------------------------------------
>
>      Final estimate of lattice vectors (input alat units)
>    0.972922012  -0.013290460  -0.011135071
>   -0.011550462   0.849853383   0.014077965
>   -0.013003053   0.018275504   1.104881947
>   final unit-cell volume =   5650.6710 (a.u.)^3
>   input alat =      18.3600 (a.u.)
>
>CELL_PARAMETERS (alat)
>    0.972922012  -0.013290460  -0.011135071
>   -0.011550462   0.849853383   0.014077965
>   -0.013003053   0.018275504   1.104881947
>
>ATOMIC_POSITIONS (alat)
>Si       0.213353153  -0.005371958   0.176573325
>Si       0.356286914   0.189018144   0.370648864
>... etc.
>
>Writing output data file ISi73_+2.save-new
>
>Then the usual info on timing.
>I wasn't asking to write files for a phonon calculation, as it seems
>you're doing. Hope it helps.
>
>Guido
>
>
>
>
>
>On Sat, 2006-09-09 at 22:56 -0400, Eric Abel wrote:
> > Hello all,
> >
> > I have just performed a vc-relax calculation, and the program finished
> > without complaints, but now I'm not sure how to decrypt the output file.
> > Unlike 'relax' where the new atomic positions and forces are given, no 
>such
> > information seems to be given for vc-relax.  From browsing the forum
> > archives, it seems that not many people use vc-relax so there is little 
>or
> > no documentation on it.  If I am successful with my results I will 
>gladly
> > contribute a short how-to.
> >
> > Eric
> > Graduate Student, M.I.T.
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>--
>Guido Roma <roma${at}cea.fr> -- CEA-Saclay - DEN/DMN/SRMP Bat.520/130
>Phone: [+33]-1-69085738 -- Fax: ...6867 -- Mobile: [+33]-6-20069085
>
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum