Piere, can you please upload a set of Quantum Espresso files into
Jmol-datafiles? Thanks.
Bob.
ps -- too much snow coming down; decided not to risk driving out of town....
On Mon, Dec 20, 2010 at 11:15 AM, pieremanuele canepa <pc...@kent.ac.uk>wrote:
> 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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> Register now for Lotusphere 2011 and learn how
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St. Olaf College
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