[Pw_forum] an error with do_ee

Chenghua Sun c.sun1 at uq.edu.au
Sun Feb 6 00:46:06 CET 2011

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.
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
key to get the makov payne corrected energies.
EE is another story.

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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