Dear Piero, I just recalled that there is no information about coordinates in output files. Fortunately, the Jmol could read xyz files instead. It is really a convenient tool for our Q-E users. Thank you again for your wonderful program.
By the way: when I read the output using Jmol, I find the del(E) map in Geom. tab could update in real time. However, the ForceMax never update at all. Could you please check it? Best vega On 02/22/11 16:50, pieremanuele canepa wrote: > > Dear Vega, > > use the developer version. > > You right about the error in the first geometry. I will fix it. > > if you want NEB implemented in Jmol send me some outputs. > > > all the best, Piero > > > On Tue, Feb 22, 2011 at 3:23 AM, P.Canepa <pc229 at kent.ac.uk > <mailto:pc229 at kent.ac.uk>> wrote: > > > ------------------------------------------- > From: pw_forum-bounces at pwscf.org > <mailto:pw_forum-bounces at pwscf.org> on behalf of vega > lew[SMTP:QUANTUMDFT at GMAIL.COM <mailto:SMTP%3AQUANTUMDFT at GMAIL.COM>] > Sent: Tuesday, February 22, 2011 3:22:52 AM > To: PWSCF Forum > Subject: Re: [Pw_forum] Jmol and J-ICE can deal with quantumEspresso > Auto forwarded by a Rule I find the Jmol program inside the J-ICE > folder could directly read the output file from Q-E. > > However, the program (Jmol-12.0.33-binary) downloaded from > http://jmol.sourceforge.net/ did not. > > > vega > > On 02/21/11 21:37, pieremanuele canepa wrote: >> Dear QuantumEspresso users, >> >> I am glad to announce you that Jmol(http://jmol.sourceforge.net/) >> as well my personal Jmol (interface: J-ICE >> (http://j-ice.sourceforge.net/) >> can read quantumESPRESSO outputs. >> >> Now we can read simple geometry from SCF job and geometry >> optimization tasks. The phonon part is still work in progress. >> As a Jmol developer (and quanumEspresso users) I kindly ask you >> to provide me more phonon tests you might have >> (not those available in the example folder). >> >> Bests, Piero >> >> -- >> /Please consider the environment before printing this e-mail./ >> >> Pieremanuele Canepa >> Room 104 >> Functional Material Group >> School of Physical Sciences, Ingram Building, >> University of Kent, Canterbury, Kent, >> CT2 7NH >> United Kingdom >> >> e-mail: pc229 at kent.ac.uk <mailto:pc229 at kent.ac.uk> >> mobile: +44 (0) 7772-9756456 >> ----------------------------------------------------------- >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> >> http://www.democritos.it/mailman/listinfo/pw_forum > > -- > > ================================================ > Vega Lew ( weijia liu) > Graduate student > State Key Laboratory of Materials-oriented Chemical Engineering > Nanjing University of Technology, 210009, Nanjing, China > *************************************************************** > Email: vegalew at gmail.com <mailto:vegalew at gmail.com> > Office: Room A705, Technical Innovation Building, > Xinmofan Road 5#, Nanjing, China > *************************************************************** > > > > > -- > /Please consider the environment before printing this e-mail./ > > Pieremanuele Canepa > Room 104 > Functional Material Group > School of Physical Sciences, Ingram Building, > University of Kent, Canterbury, Kent, > CT2 7NH > United Kingdom > > e-mail: pc229 at kent.ac.uk <mailto:pc229 at kent.ac.uk> > mobile: +44 (0) 7772-9756456 > ----------------------------------------------------------- > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ================================================ Vega Lew ( weijia liu) Graduate student State Key Laboratory of Materials-oriented Chemical Engineering Nanjing University of Technology, 210009, Nanjing, China *************************************************************** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, China *************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110222/6b706cb3/attachment.htm
