forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] format of DDB file

From: Xavier Gonze <xavier.gonze@uclouvain.be>
To: forum@abinit.org
Subject: Re: [abinit-forum] format of DDB file
Date: Fri, 13 Feb 2009 14:33:37 +0100
Domainkey-signature: a=rsa-sha1; c=nofws; d=uclouvain.be; h=message-id:from: to:in-reply-to:content-type:content-transfer-encoding: mime-version:subject:date:references; q=dns; s=selucl; b=dbVk2X7 dDjudaEdzSArfQKfxKHatpGmfewRTg5jvGAyOqZFujmSgAb++4TWRce7dWXkGRtm Yx5RWEAtsUGUQodMWH8RjJZMsNg1b+PtLJaOwwwdYcOwcWW8yQtyq1SL62/HbuvW wWNo1FGoU3D0nqBiA6gJnTwnPYc90ytUNvrM=

Dear Alexandra,

On 13 Feb 2009, at 14:26, alexandra.carvalho@epfl.ch wrote:

Dear Abinit users/developers,

I would appreciate your help in understanding the meaning of the four integers
in the elements of the 2DTE block. In the documentation it says:

"The elements of a 2DTE block are described by 4 integers and 2 real numbers.
The 2 first integers define a first perturbation in the form (idir1,ipert1),
the two next define a second perturbation in the form (idir2,ipert2)."

I do not understand the meaning of "ipert". Is it the atom number?

Please, read
http://www.abinit.org/Infos_v5.7/users/respfn_help.html

Wish you the best,
Xavier Gonze

Thank you in advance.

Alexandra Carvalho
EPFL Lausanne-Switzerland

Note- I am using the (patched) version 5.3.4 in an Altix Computer

[abinit-forum] format of DDB file, alexandra . carvalho, 02/13/2009
- Re: [abinit-forum] format of DDB file, Xavier Gonze, 02/13/2009