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
