[Pw_forum] an error with do_ee

Emine Kucukbenli kucukben at sissa.it
Mon Feb 7 11:14:15 CET 2011

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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