forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] How to optimize the orthorhombic structure?

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] How to optimize the orthorhombic structure?
Date: Mon, 16 Jul 2007 09:10:25 +0200
Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=beta; h=received:message-id:date:from:to:subject:in-reply-to:mime-version:content-type:references; b=rtzkAAgKMaw9E87ss/ZuWd9Q9ZpZdr2HpPBfGcyXcSUri+PP+6JZubTNQxf91Y+MIBgCEl0RyG8EOHjtIXY4Ye31hQZ+lIIjbxiOCwE0ENYrQShS5VL4cKFTaFhkI2vPX8rpESpLZSHdsGRRPYJA1NpD6i2U3mMcWZalLIvQGnU=

Hi,

Acell is a vector of three multipliers.
You can set something the following:
acell: 5.0 5.3 5.6
acell+ 3*0.1

But to optimize a strucure you likely want to use the "optcell" parameter.
For example of such usage you can grep input files in the tests directory.

Regards

PMA

On 7/16/07, Rain man < hydeng2007@gmail.com> wrote:

Dear all,

The orthorhombic structure has three parameters (a, b, c). However, the abinit once could handle only one parameter. How can I set the acell and acell+?

Thanks!

--
Pierre-Matthieu Anglade

How to optimize the orthorhombic structure?, Rain man, 07/16/2007
- Re: [abinit-forum] How to optimize the orthorhombic structure?, Jiang Fangdan, 07/16/2007
- Re: [abinit-forum] How to optimize the orthorhombic structure?, Anglade Pierre-Matthieu, 07/16/2007