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Re: [abinit-forum] Question about running bug in PAW method

From: "张�s" <zhangting1980323@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Question about running bug in PAW method
Date: Thu, 31 Aug 2006 18:40:41 +0800
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Yes, I'm using LDA PAW psp, as mentioned in the .files file.

So I should edit the mkeuler.F90 file and recomplie the abinit code? I see~

Thanks!

regards

Zhang Ting

在06-8-31，Anglade Pierre-Matthieu <anglade@gmail.com> 写道：

Hi,

Which paw pseudo are you using ?
Anyway, trying with the LDA paw pseudo I'v stumbled on your bug.
It looks like an arithmetic precision problem
An easy workaround is to edit src/03paw/mkeuler.F90
there, change every occurence of tol10 to tol8 and your calculation will go.

(PS: Any comment from the PAW team ?)

regards

PMA

{SPAM?} Question about running bug in PAW method, 张�s, 08/31/2006
- Question about running bug in PAW method, 张�s, 08/31/2006
  - Re: [abinit-forum] Question about running bug in PAW method, Anglade Pierre-Matthieu, 08/31/2006
    - Re: [abinit-forum] Question about running bug in PAW method, 张�s, 08/31/2006
      - Re: [abinit-forum] Question about running bug in PAW method, Anglade Pierre-Matthieu, 08/31/2006
        
        Re: [abinit-forum] Question about running bug in PAW method, 张�s, 08/31/2006
- Re: [abinit-forum] {SPAM?} Question about running bug in PAW method, 张�s, 08/31/2006