hi Riccardo,
I am italian too. So Next time we can actually talk one another in italian.
Yes I am finishing my PHD at university of Kent. I was originally based at
the CRYSTAL's group in Turin.
I am integrating in Jmol (along with Bob) many formats available in the
condensed matter field. Since I use quantum espresso I thought it would be
nice emoby it in Jmol.
By the way I am also developing a project callde J-ICE
http://j-ice.sourceforge.net/ , in which Quantum Espresso would nicely fit
too.
That's an interface for beginners but also alows users for a better exploit
of the many options available in Jmol. Have a quick look.
I need your knowledge especially about the phon code, which I never Used. I
would like to see the IR/Raman displacements caused by the vibration. I
wonder whether I find them in the examples available online, are they in
some example0....? Does Pwscf calculate them, apart the bare frequencies I
found in the outputs?
XML is probably the best format but we can include both for the sake of
thoroughness. We did the same for VASP
Write me a e-mail at pc229atkent.ac.uk with your request. For the time being
Jmol can read the structure and follow a geometry dumping.
Ciao, Piero
On Mon, Dec 20, 2010 at 12:45 PM, P.Canepa <pc...@kent.ac.uk> wrote:
>
> -------------------------------------------
> From: Riccardo Sabatini[SMTP:sabat...@sissa.it <smtp%3asabat...@sissa.it>]
>
> Sent: Monday, December 20, 2010 12:22:40 PM
> To: jmol-developers@lists.sourceforge.net
> Subject: Re: [Jmol-developers] Quantum espresso
> Auto forwarded by a Rule Dear Pietro,
>
> I'm Riccardo Sabatini, a developer of Quantum Espresso in SISSA, Italy.
> Piero, your is a fantastic news and I'd like to give my help with this file
> format. I know it very well (I actually coded part of it) and I already did
> a parser for a Java application we're developing both for the input file (I
> think this is the one you worked out) and for the output file.
>
> Would you like to work together on this ? I have also the new file
> format (xml) to add if you people would like to have it, and we can solve
> all the problem with cell parameters and other details.
>
> Waiting to hear from you, best regards,
>
> Riccardo
>
>
> On 12/20/10 1:16 PM, pieremanuele canepa wrote:
>
> Dear all,
>
> I added the Quantum espresso's reader. I got stuck with the cell parameters
> transformations! The rest works well...
>
> Thanks, 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: pc...@kent.ac.uk
> mobile: +44 (0) 7772-9756456
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>
>
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>
> --
> Riccardo Sabatini | PhD Student in Consended Matter
> Scuola Internazionale di Studi Avanzati (SISSA)
> Via Bonomea 256 | 34100 Trieste | sabat...@sissa.it
> T: +39 040 3787 492 | M: +39 348 335 3381
>
>
--
*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: pc...@kent.ac.uk
mobile: +44 (0) 7772-9756456
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