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- From: Xavier Gonze <xavier.gonze@uclouvain.be>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] rfdir for a single layer
- Date: Tue, 4 Nov 2008 15:23:26 +0100
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Dear Helen,
On 03 Nov 2008, at 05:42, physics fan wrote:
Dear all,
I am performing response function calculation on a single layer, I would like
to know if this layer is extended in xy plane, then I have to consider rfdir
along z like: rfdir 0 0 1 ?
If you are interested in all the phonons of our system, then you have to
consider also the out-of-plane phonons ... So, unless you really understand
what you are looking for, and understand clearly that the out-of-plane
atomic position changes are not relevant, you should allow rfdir 1 1 1 .
For the electric field response, it depends whether you are interested in the
transverse dielectric constant....
Xavier
- [abinit-forum] rfdir for a single layer, physics fan, 11/03/2008
- Re: [abinit-forum] rfdir for a single layer, Xavier Gonze, 11/04/2008
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