[Pw_forum] an error with do_ee

[Chenghua Sun]

Dear Emine,
 
Thanks a lot. The keyword assume_isolated does work, as you suggested.
 
I also tested the EE approach (six jobs), and all of those have the convergence problem.
 
So I will use the 'assume_isolated' to do the correction. 
 
Just one more thing: I can only use the above key words (both assume_isolated and EE), I can only run 'scf' job, and fail to run 'relax' for version 4.0, 4.1 and 4.2. Is it normal?
 
Thanks again.
 
Coy 
 
PhD, Australia

________________________________

From: pw_forum-bounces at pwscf.org on behalf of Emine Kucukbenli
Sent: Sat 2011-2-5 22:21
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] an error with do_ee



Dear Coy
Is there any particular reason why you are using 4.0.5 ?
If not, please update the code to the latest version.

then you can use the
  "assume_isolated"
key to get the makov payne corrected energies.
EE is another story.

cheers,
emine kucukbenli, phd student, sissa, italy

Quoting Chenghua Sun <c.sun1 at uq.edu.au>:

> Dear All,
>
> Recently I tried to do the Makov-Payne correction on a charged system. I set:
>        do_ee = .true.
> In the &SYSTEM section, and I also set:
>        which_compensation = 'dcc',
> in &EE.
>
> But I got the error message:
>     from  read_namelists  : error #        19
>     reading namelist system
>
> The version is 4.0.5.
>
> If I delete the setting 'do_ee = .true.', it works well, but without 
>  the Makov-Payne correction.
>
> Could you help me and give me some ideas? Thanks in advance.
>
> Coy
>
>
>
>



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