[xcrysden] charge densities from Wien2k
Souraya GOUMRI-SAID
xcrysden@democritos.it
Fri, 19 Aug 2005 13:20:01 +0200
Dear Xcrysden user,
I have a question about the presentation of charge densities with Xcrysden.
I have made a scf calculation with wien 2k, after using the Xcrysden, I have
chosen a plane to calculate the charge densities countour with lapw5. Finally
I obtain the charge densities with rhoplot. I have no pb with that.
My question is, is it possible to represent the obtained charge density from
wien2k with Xcrysden ?
If some one has done this before, please list all the steps.
I have not find this in the userguide of Xcrysden.
Sincerely yours,
On Fri, 19 Aug 2005 07:36:26 +0200, xcrysden-request wrote
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> Today's Topics:
>
> 1. Fermi Surface construction (Eyvaz Isaev)
>
> --__--__--
>
> Message: 1
> Date: Thu, 18 Aug 2005 10:57:34 -0700 (PDT)
> From: Eyvaz Isaev <eyvaz_isaev@yahoo.com>
> To: pw_forum@pwscf.org, xcrysden@democritos.it
> Subject: [xcrysden] Fermi Surface construction
> Reply-To: xcrysden@democritos.it
>
> --0-639496521-1124387854=:73436
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> Dear PWSCF and XCrySDen users,
>
> Finally, I submit a script and auxialiary files to
> plot the Fermi Surface. I tested it on a single CPU PC
> with Intel Fortran 8.1, and on a parallel IBM/SP
> computer.
>
> You have to copy bands_FS.f and kvecs_FS.f files into
> ./pwtools directory. Makefile in /pwtools should be
> replaced by the Makefile provided. You can compile
> additional files typing "make tools" in your Espresso
> source directory (or go to /pwtools and just type
> "make").
>
> Then copy Fermi_Surface.sh into your working directory
> and edit it according to your purpose.
>
> I would like also ask Paolo to submit it into
> /examples
> directory in order to be included to Espresso
> distribution. I can do it for myself but I have no
> account for CVS.
>
> Hopefully I will be able to integrate a script for
> bands structure calculations, soon.
>
> Bests,
> Eyvaz.
>
>
> ____________________________________________________
> Start your day with Yahoo! - make it your home page
> http://www.yahoo.com/r/hs
>
> --0-639496521-1124387854=:73436
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