Re: [Pw_forum] Gaussian/Lorentzian broadening

[Amin Torabi]

Worked like a charm Claudio. Thanks!

On Fri, Mar 27, 2015 at 5:56 PM, Claudio A. Perottoni 
wrote:

>  Amin,
>
> You may try tabprn95.exe (hanicka.uochb.cas.cz/~bour/programs/list.html).
> The program ask for an input file which is simply a list of mode number,
> frequency and relative intensities (three column ascii file). It should run
> on a linux machine using wine.
>
> Good luck!
>
> Claudio
>
>
> On 23-Mar-15 18:19, Amin Torabi wrote:
>
> I'v used ph.x to calculate some Raman/IR spectra, and now I'd like to
> dress them up using Gaussian/Lorentzian broadening?
>
>  Any suggestion?
>
>  --
>  **
> Amin Torabi
> Ph.D. Candidate
> Department of Chemistry
> University of Western Ontario
> **
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> Enviado via UCSMail.
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> Claudio A. Perottoni
>
> Universidade de Caxias do Sul
> IMC - Instituto de Materiais Ceramicos
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-- 
**
Amin Torabi
Ph.D. Candidate
Department of Chemistry
University of Western Ontario
**
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Re: [Pw_forum] QE_Parallel

[Filippo Spiga]

Dear Gul,

it might help a lot to understand three things:
- where you are running your code (meaning, the hardware platform)
- how you compile the code (meaning how you run configure)
- what libraries and compilers are you using (meaning your environment)

With the little information you provided, there is not much we can do to help.

Cheers,
Filippo


On Mar 31, 2015, at 4:24 PM, Gul Rahman  wrote:
> Hello,
> I just joined the PW forum. I am not a new user to DFT, but new to QE code.
> I have successfully installed (Parallel) QE , but I feel that my job (just 2 
> atoms) took very long time as compared with the serial calculations.
> Can someone guide me how to improve the parallel QE calculations.
> Thanks,
> Gul

--
Mr. Filippo SPIGA, M.Sc.
Quantum ESPRESSO Foundation
http://filippospiga.info ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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[Pw_forum] QE_Parallel

[Gul Rahman]

Hello,
I just joined the PW forum. I am not a new user to DFT, but new to QE code.
I have successfully installed (Parallel) QE , but I feel that my job (just
2 atoms) took very long time as compared with the serial calculations.
Can someone guide me how to improve the parallel QE calculations.
Thanks,
Gul

-- 


Dr. Gul Rahman
Assistant Professor,
Department of Physics,
Quaid-i-Azam University,
Islamabad, Pakistan
http://www.qau.edu.pk/profile.php?id=818020
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