[Pw_forum] regarding born-effective charge

[Paolo Giannozzi]

On Thu, 2014-02-20 at 09:19 +0530, himanshu at iopb.res.in wrote:

> I tried to perform Born-effective charge calculation
> according to the procedure given in example10 of
> Example Directory

in the newer version of QE, it is in example 04

> I first did scf calculation by displacing 0.05Angstrom one 
> of the atom along x-axis and then did nscf calculation with 
> options lberry=.true.,gdr=1 and nppstr=70.
> 
>                     but i am getting NAN value

I am not sure I did exactly the same as what you did,
but I don't get any NaN

P.

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222