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RE: [abinit-forum] Al2O3 and Cut3d


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  • From: "Amancherla, Sundar (CORP, GEITC)" <Sundar.Amancherla@geind.ge.com>
  • To: <verstraete@pcpm.ucl.ac.be>, <forum@abinit.org>
  • Subject: RE: [abinit-forum] Al2O3 and Cut3d
  • Date: Fri, 26 Sep 2003 19:40:32 +0530

I wonder why. I did not do anything to the xsf file myself. It worked
well with 4.0.3. After I updated to 4.1.3p, I faced this issue.

Thanks very much for helping me through this...

--
Aman


-----Original Message-----
From: verstraete@pcpm.ucl.ac.be [mailto:verstraete@pcpm.ucl.ac.be]
Sent: Friday, September 26, 2003 5:47 PM
To: forum@abinit.org
Subject: Re: [abinit-forum] Al2O3 and Cut3d



In response to the question about xcrysden:

The .xsf file you generated gave the grid dimensions wrong. The line
after DATAGRID_3D_DENSITY was
"2*27, 72,"
instead of
"27 27 72"

I don't know where it came from, but that's all you have to fix.
I'll check the source in cut3d. Is it possible you changed the .xsf by
hand?


Matthieu


--
===================================================================
Matthieu Verstraete mailto:verstraete@pcpm.ucl.ac.be
PCPM, Boltzmann, pl. Croix du Sud, 1 tel: 010/ 47 86 81
B-1348 Louvain-la-Neuve Belgium fax: 010/ 47 34 52


  • RE: [abinit-forum] Al2O3 and Cut3d, Amancherla, Sundar (CORP, GEITC), 09/26/2003

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