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

[vega lew]

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
>>     -----------------------------------------------------------
>>
>>
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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 <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
> -----------------------------------------------------------
>
>
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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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