The ABINIT Users Mailing List ( CLOSED )

[<Rick.Morgans@csiro.au>]

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
----------------------------------