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Re: [abinit-forum] Total Energy

From: "lan haiping" <lanhaiping@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Total Energy
Date: Sat, 17 May 2008 00:24:03 +0800
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Hi, the absolute value of total energy is nonsense :)
Different methods give different values of total energy for
the same system. Such difference may be due to the different potential, exchange-functions, energy-cutoff, k-point sampling, et cl.
With respect to your situation, the abinit is pseudopotential
plane wave scheme for total energy calculation and wien2k is a LMTO method.. At least, there are 2 different origins of this difference, one is pseudopential , the other is the basis.

Regards

On Sat, May 17, 2008 at 12:00 AM, Charifi <charifi_z@yahoo.fr> wrote:

Dear Abinit users
I have calculated the total energy of a coumpound using two different methods
of calculation of the electronic structure. With the wien2k code, i found a
number and with the abinit code a totaly diferent one. I want to know the
origin of this difference. any help is appreciated.
yours
z.charifi

--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn

[abinit-forum] Total Energy, Charifi, 05/16/2008
- Re: [abinit-forum] Total Energy, lan haiping, 05/16/2008
  - Re: [abinit-forum] Total Energy, zoulikha charifi, 05/16/2008
    - Re: [abinit-forum] Total Energy, Anglade Pierre-Matthieu, 05/17/2008
      - Re: [abinit-forum] Total Energy, zoulikha charifi, 05/17/2008