forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] carbon nanotubes in abinit

From: "张�s" <zhangting1980323@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] carbon nanotubes in abinit
Date: Sat, 2 Sep 2006 21:31:06 +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=kpAQU7YHkDZVux3RrBLu0pk0vmFwHpaHw+AVdTacLyAheD8z3lF29L68ayrmbHtDAtxOlXSUsFQSxkqwAzVsrabT+BPZYk+WVwYhcyaDoiL7ZQaibIhwnTx+gyIWSE02Y18DlgdHP11xQ+sflYqKQoSsYstI9At+v8HpjpDR4G8=

Also, you should get familiar with the basic concept of the DFT theory. I don't know whether the theory foundation suits for your interest.

2006/9/2, PAOLA JARAMILLO <paolajc@eden.rutgers.edu>:

I am trying to determine the total energy of carbon nanotubes; however is
it possible to simulate this one dimensional structure succesfully in
abinit?  I cannot run the
code since it gives me an error when defining the unit cell with the
following input:

acell 0.0000  0.0000 2.4422
angdeg 0.0000 0.0000 90.000

Please help.  Thank you

Paola Jaramillo
Graduate Student
Mechanical & Aerospace Engineering
Center for Structures in eXtreme Environments

Re: [abinit-forum] Question about running bug in PAW method, Natalie Holzwarth, 09/01/2006
- <Possible follow-up(s)>
- Re: Re: [abinit-forum] Question about running bug in PAW method, zhangtingPKU, 09/01/2006
  - Re: Re: [abinit-forum] Question about running bug in PAW method, Natalie Holzwarth, 09/01/2006
  - Re: [abinit-forum] Question about running bug in PAW method, Xavier Gonze, 09/01/2006
    - carbon nanotubes in abinit, PAOLA JARAMILLO, 09/02/2006
      - Re: [abinit-forum] carbon nanotubes in abinit, 张�s, 09/02/2006
      - Re: [abinit-forum] carbon nanotubes in abinit, 张�s, 09/02/2006