The ABINIT Users Mailing List ( CLOSED )

[<Rick.Morgans@csiro.au>]

Hi Folks,

Thanks for your help on this - I'm posting an update. I managed to load the 
Cu_DEN.xsf file that Masatake sent into xcrysden and visualise the density & 
crystal structure.

I have downloaded http://www.geocities.jp/kmo_mma/crystal/en/vics.html and 
found it invaluable for loading in and visualising crystal structures. I can 
now see where the FCC lattice and the 100 surface are in the tutorial 4 for 
the aluminium surface energy calculations.

I've downloaded VENUS but haven’t got round to running it - I think I'll go 
down this path for visualising densities in the future.

If I work out whats wrong with my Si_DEN.xsf I'll let you know.

Cheers

Rick

-----Original Message-----
From: m-takahashi@hq.jp.nec.com [mailto:m-takahashi@hq.jp.nec.com] 
Sent: Wednesday, 5 October 2005 9:23 PM
To: forum@abinit.org
Subject: RE: [abinit-forum] about cut3d and XSF format

Dear Rick

Here I attached XSF file generated with abinit4.6.4&cut3d on linux PC.

This file can be read and visualized correctly by xcrysden(linux ver.),
 and also by VENUS(see below).

If you want to use xsf format files on Windows,
 how about using "VENUS" ? (visualization software, very easy to use)

http://homepage.mac.com/fujioizumi/visualization/VENUS.html

Masatake Takahashi

「RE: [abinit-forum] about cut3d and XSF format」への返事です。
>Hi Masatake,
>
>I'm having an even more basic problem with xcrysden (version 1.4.1 under
>windows) - I tried to get it to visualise the results from tutorial 3.5
>- bulk silicon, and xcrysden doesn't want to load in the .xsf file from
>cut3d (version in ABINIT 4.6.3).
>
>I tried editing the file to just load the crystal structure in and
>haven't got very far.
>
>Would you be able to send me a copy of your xsf file generated with the
>NCPP(TM) potentials so that I can test my version of xcrysden?
>
>Anyone have any tips on getting results into xcrysden?
>
>Cheers
>
>Rick
>
>-----Original Message-----
>From: m-takahashi@hq.jp.nec.com [mailto:m-takahashi@hq.jp.nec.com] 
>Sent: Tuesday, 4 October 2005 6:26 PM
>To: forum@abinit.org
>Subject: [abinit-forum] about cut3d and XSF format
>
>To ABINIT user
>
>I would like to ask a question about visulaization of 
> electronic densty with cut3d & xcrtsden.
>
>I tested PAW/USPP potential with ver. 4.6.4(pclinux_ifc_seq) and
>Test calclations have finished without problem.
>
>However, XSF file generated by cut3d 
> cannot be read correctly by xcrysden 
>   when I used PAW/USPP potential.
>
>(Output(XSF) files using NCPP(TM) type potential
>  are read correctly.)
>
>Test calc. are :
> 1)Tutorial for use of PAW potential
>   /Tutorial/tpaw1_1.in
>   /Tutorial/tpaw1_x.files
>   /Psps_for_tests/6c_lda.paw
> 
> 2)SCF calculation of BCC-Fe
>   Input file: attached
>   Potential : downloaded from abinit site
>
>     http://www.abinit.org/PAW/ATOMICDATA
>      /026-Fe/GGA-USPP-OPTIMIZED/fe_ps.abinit.paw.gga
>
>Could you give me some information, please ?
>
>----------------------------------
>Masatake Takahashi
>NEC Corporation
>Jisso and Production Technologies 
>    Research Laboratories
>mail: m-takahashi@hq.jp.nec.com
>tel : +81-42-779-9935
>----------------------------------
>
-------------------------------------
NEC 生産技術研究所
高橋　尚武
e-mail: m-takahashi@hq.jp.nec.com
Tel   : 042-779-9935
Fax   : 042-771-0953
-------------------------------------