Elk / Discussion / Elk Users: How to choose vkloff for non cubic systems

How to choose vkloff for non cubic systems

Forum: Elk Users

Creator: Neelam Yedukondalu

Created: 2011-07-03

Updated: 2015-05-12

Neelam Yedukondalu - 2011-07-03

Hi all,

Can some body explain me, how to fix vkloff for non cubic systems ???

Regards
KONDAL

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J. K. Dewhurst - 2011-07-05

Hi Kondal,

You can take a look at
http://cst-www.nrl.navy.mil/bind/kpts/

…or just use (assuming you're not dealing with a surface, 2D or 1D system)

vkloff 0.25 0.5 0.625

This seems to work quite magically for lots of systems.

Cheers,
Kay.
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Neelam Yedukondalu - 2011-07-05

Thank you very much Prof. Kay, We are working on solids.

KONDAL

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Sangeeta Sharma - 2015-05-12

Here is a good link. We use Chadi Cohen k-points:

http://th.fhi-berlin.mpg.de/th/fhi98md/doc/main/node15.html

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