La2/3Sr1/3MnO3 tetragonal

Total energy, geometry optimization, DFT+U, spin....

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hammouri
Posts: 57
Joined: Fri Feb 13, 2015 6:44 am

La2/3Sr1/3MnO3 tetragonal

Post by hammouri » Mon Sep 28, 2015 8:06 am

Hi guys,
I need an input file for the tetragonal phase of La2/3Sr1/3MnO3,
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hammouri
Posts: 57
Joined: Fri Feb 13, 2015 6:44 am

Re: La2/3Sr1/3MnO3 tetragonal

Post by hammouri » Mon Sep 28, 2015 6:32 pm

ANY HELP PLEASE!! :cry: :cry:
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ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: La2/3Sr1/3MnO3 tetragonal

Post by ebousquet » Tue Sep 29, 2015 1:51 pm

Dear Hammouri,
Did you try to built an input for your system?
The deal is that you first try on your side and if you don't succeed we can see what are your problems with your system.
The tutorials are very helpfull to learn how to make an input for Abinit step by step, did you go through them first?
Cheers,
Eric
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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: La2/3Sr1/3MnO3 tetragonal

Post by jzwanzig » Tue Sep 29, 2015 2:46 pm

you will have to model the disorder somehow, either with supercells or special quasirandom structures. This in itself is complex and requires much testing on large systems.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
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