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

[vega lew]

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.

Best

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
> -----------------------------------------------------------
>
>
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-- 

================================================
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
***************************************************************

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