abinit variables  [SOLVED]

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

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jiabo
Posts: 11
Joined: Sat Nov 22, 2014 2:32 am

abinit variables

Post by jiabo » Mon Nov 24, 2014 12:50 am

Dear everyone,

I have a supercell that the lattice parameter is length 16 16 27, angle 90 90 120. I need to build this supercell in the ABINIT input file, I have known I can use acell and rprim, but I do not know how to transfer. Can anyone give me some advice?

Thank you

Jiabo

ilukacevic
Posts: 271
Joined: Sat Jan 16, 2010 12:05 pm
Location: Dept. of Physics, University J. J. Strossmayer, Osijek, Croatia
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Re: abinit variables  [SOLVED]

Post by ilukacevic » Mon Nov 24, 2014 8:44 am

Hi!

This is a standard question. Try searching the forum. There are number of posts which deal with this issue. Like

http://forum.abinit.org/viewtopic.php?f=8&t=1322&hilit=supercell

Best regards,

Igor

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