[Pw_forum] Jmol and J-ICE can deal with quantumEspresso

vega lew quantumdft at gmail.com
Tue Feb 22 04:16:46 CET 2011

Dear Pieremanuele Canepa,

Thank you for developing such a convenient tool for us.

The second one, J-ICE, could read and display thegeometry from SCF job 
and  geometry optimization tasks of Quantum-Espresso very well.

But there is something wrong with the first one, Jmol. It only could 
directly read .xyz files not the .out files as J-ICE do.

I still wonder whether you have a plan to make your tools read geometry 
from output files of NEB calculation.

thank you again for your wonderful and convenient program.



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
> 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://lists.quantum-espresso.org/pipermail/users/attachments/20110222/0a717a86/attachment.html>

More information about the users mailing list