forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] SCF problem after Acell optimization

From: "john Bob" <bobjohn.lzu@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] SCF problem after Acell optimization
Date: Sat, 28 Oct 2006 18:08:33 +0800
Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:to:subject:in-reply-to:mime-version:content-type:references; b=jQXYV37AQkRJOY31LGLVfIl6sNTX9UDK8vaSitGdgbiMmqnSDZpyHFoOh+Od9a+q2833XOh9WYUvVs4WCsDiXAIY3IE7sRNXTWRvmJMzT+7+wWS86M8JYzkFqwZ2IOB1ILcAGNZ+KAoUUuR3QX5MbIrOnGlEjos6w2w3m9dpws4=

Dear Anglade:
I have not done the ecut converge test yet.I want to do it after
optimization.I also don't know how to create the kpoints for the
orthorhombic v2o5,so i use the homogeneous sets. the number of bands
is 42,GGA pesuedopotential used comes from the abinit,org website.
The optimization ended after about 14 steps and converged.Below
attachment is the .out file
In SCF calculation ,there is no fix in y axes.I think the fixy
in the optimization step configure file is not so important because
from the scf calculation I can see the froce in the y axes are all
zero .Am i right? Also
I am going to do the optimization without the 'fixy'.
the attached file: first is the result of optimization second is
the configure file of the optimization ,third is the scf configure
file.

Best regards

Attachment: v2o5.out
Description: Binary data

Attachment: v2o5.in
Description: Binary data

SCF problem after Acell optimization, john Bob, 10/27/2006
- Re: [abinit-forum] SCF problem after Acell optimization, Anglade Pierre-Matthieu, 10/28/2006
  - Re: [abinit-forum] SCF problem after Acell optimization, john Bob, 10/28/2006
    - Re: [abinit-forum] SCF problem after Acell optimization, Anglade Pierre-Matthieu, 10/28/2006
      - Re: [abinit-forum] SCF problem after Acell optimization, john Bob, 10/28/2006
- Re: [abinit-forum] SCF problem after Acell optimization, Konstantin Rushchanskii, 10/30/2006