[Pw_forum] an error with do_ee

Chenghua Sun c.sun1 at uq.edu.au
Mon Feb 7 11:58:23 CET 2011

Dear Emine,
Thank you very much. I have read those papers, and it seems it is not easy for solids with non-cubic lattice. 
Best Regards,
Chenghua Sun, PhD

ARC Centre of Excellence for Functional Nanomaterials
Centre for Computational Molecular Science

Australian Institute for Bioengineering and Nanotechnology,

AIBN Building 75, The University of Queensland

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email: c.sun1 at uq.edu.au <mailto:c.sun1 at uq.edu.au>          Web: http://web.aibn.uq.edu.au/cbn <https://exchange.uq.edu.au/exchweb/bin/redir.asp?URL=http://web.aibn.uq.edu.au/cbn> 


From: pw_forum-bounces at pwscf.org on behalf of Emine Kucukbenli
Sent: Mon 2011-2-7 20:14
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] an error with do_ee

Dear Coy,

> (I runned with assume_isolated = .true., and the calculated energy  
> is exactly same as that without the correction. it is indicated that 
>  the correction is only applied for cubic lattice)

I am now looking at the 4.2.1 version of the code. If you realized, 
there is a Doc directory in it, which holds a file called INPUT_PW.txt 
(or html), Please take a look at that file to see how assume_isolated 
variable works (now it is a character variable). There is also some 
minimal explanation on different methods that can be employed and 

Please take a look at the theory papers there to decide which option 
to use, as what they do (just a shift in the energy or corrected 
potential etc) are different.

Makov Payne correction requires the madelung constant for a given 
bravais lattice, and it is only implemented for cubic lattices (ibrav 
1, 2, 3).Theoretically it is possible to extend it to other kinds of 
lattices as well. It is also possible practically, if you are willing 
to calculate the analytical integrals and plug them in the code.


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