[Wien] .struct files

[Josh Abeling]

I have used init_lapw using the example case.struct files and have no problems there. When it comes to making my own file I was wondering what are the initial values I would need to run the nn, symmetry and sgroup programs? From chapter 4 of the user's guide it seems all you would need are the title, lattice type, format mode,and lattice constants and angles. When I try to run x nn on a .struct file with just these is does not complete, and if I fill in the first line of the atomic-index the x nn program will complete but without returning any values and the symmetry and sgroup programs will not run. I am working with A2B2O7 type transition-metal pyrochlore oxides.


Joshua Abeling
Memorial University of Newfoundland


----- Original Message ----
From: Laurence Marks <L-marks at northwestern.edu>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Mon, March 22, 2010 9:16:20 AM
Subject: Re: [Wien] .struct files

Assuming that you have a valid case.struct, init_lapw works fine and
is what many people use instead. The web interface is more convenient
for a few things. So long as you are moderately experienced with
Wien2k, it should work fine.

On Sun, Mar 21, 2010 at 11:16 PM, Josh Abeling <josh_abeling at yahoo.ca> wrote:
> Has or is anyone running WIEN2k without the w2web interface and directly from the case.struct files? If so what values do I need to specify in my initial case.struct file to get things going?
>
> Joshua Abeling
> Memorial University of Newfoundland
>
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.
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