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Re: [abinit-forum] How to achive the TE convergence?

From: "Andrew M. Rappe" <rappe@sas.upenn.edu>
To: forum@abinit.org
Subject: Re: [abinit-forum] How to achive the TE convergence?
Date: Thu, 31 Mar 2005 07:46:13 -0500
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Dear Bohdan and Konstantin,

I agree with much of Konstantin's advice, but...

> 4.) Which kind of PSP's do you use? For atoms like H, O, C you need VERY
> large Ecut value. May be 80 Ha is not enough?

With OPIUM pseudopotentials (http://opium.sourceforge.net) you should
be able to use 50 Ry (25 Ha) cutoff with no problems for H, O, C, and
etc.

Regards,
Andrew M. Rappe

Re: Re: [abinit-forum] question abou the unit of rigid-atom elastic tensor in output file, Ha/(a.u.^3) or orther?, zfhou, 03/30/2005
- Re: [abinit-forum] question abou the unit of rigid-atom elastic tensor in output file, Ha/(a.u.^3) or orther?, D. R. Hamann, 03/30/2005
  - How to achive the TE convergence?, Bohdan Andriyevsky, 03/31/2005
    - Re: [abinit-forum] How to achive the TE convergence?, Konstantin Rushchanskii, 03/31/2005
      - Re: [abinit-forum] How to achive the TE convergence?, Andrew M. Rappe, 03/31/2005
      - Re: [abinit-forum] How to achive the TE convergence?, Bohdan Andriyevsky, 03/31/2005
        
        Re: [abinit-forum] How to achive the TE convergence?, Konstantin Rushchanskii, 03/31/2005