[Pw_forum] regarding born-effective charge

[himanshu at iopb.res.in]

> 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

      Thanks for the reply

      I run the example files BP.in and chg.in both are working fine but
when i repeat the same exercise with my sample GeSe in that output
file I am getting NAN values.

         I am attaching my input files for scf and nscf calulations. I am
thankful if any QE user point out missing terms in my input
files.

Thanks and regards
Himanshu
I.O.P.
Bhubaneswer


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