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Re: [abinit-forum] Problem about the lattice constant optimation of Ge

From: "hyello25 Qgrui" <hyello25@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Problem about the lattice constant optimation of Ge
Date: Fri, 7 Mar 2008 18:20:28 +0800
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Hi, Yang Ming,

I think that your ecut=12.0 maybe too low for TM PsPs.You may try high cut energy, toldfe=1.0d-6 may be not enough as well.

Besides, 2% error may be not a big deal though it is a very good result but reasonable if more accurate calculate done. I met some similar things, at this situation, you may consider some other kind PPs, such as PBE-GGA.
As a user of ABINIT, I think ABINIT is such a good code that we should really thank these people who contribute to it.

Bests,
Qian.

Problem about the lattice constant optimation of Ge, mingyang, 03/07/2008
- Re: [abinit-forum] Problem about the lattice constant optimation of Ge, hyello25 Qgrui, 03/07/2008
- Re: [abinit-forum] Problem about the lattice constant optimation of Ge, Mitrokhin, 03/07/2008
- {Spam?} Re: [abinit-forum] Problem about the lattice constant optimation of Ge, Aldo Humberto Romero, 03/07/2008
  - Re: [abinit-forum] Problem about the lattice constant optimation of Ge, Scott Beckman, 03/07/2008
    - Re: [abinit-forum] Problem about the lattice constant optimation of Ge, Hua Bao, 03/07/2008
      - Re: [abinit-forum] Problem about the lattice constant optimation of Ge, Vincenzo Fiorentini, 03/07/2008