[Pw_forum] a question about BORN Effective charges

[VineetKumar Pandey]

thanks for your reply, I have used qe-5.4.0 and qe-6.0 both. but these are
different, and calculation is parallelly executed . is there any other way
to calculate born effective charges ? suggest me sir , thanks

On Sun, Apr 23, 2017 at 8:25 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> On Sat, Apr 22, 2017 at 7:33 PM, VineetKumar Pandey
> <vineetkumar.pandey at students.iiserpune.ac.in> wrote:
> > sir I performed phonon calculation for monolayer PbI2
>
> QE version? serial or parallel execution? it is important to know how
> you obtained your results.
>
> > but I am getting born effective charges calculated by two ways
> > (one is dF/dE and other is dP/du)
>
> the dP/du results look ok (the two I atoms have almost the same
> values, effective charges sum to almost 0), the dF/dE results don't.
> There might be a problem in this specific case.
>
> Paolo
>
> >
> >
> >  Effective charges (d Force / dE) in cartesian axis
> >
> >            atom      1   I
> >       Ex  (       -2.21984        0.00000        0.00000 )
> >       Ey  (        0.00000       -2.21984        0.00000 )
> >       Ez  (        0.00000        0.00000       -0.36016 )
> >            atom      2   Pb
> >       Ex  (        3.72748        0.00000        0.00000 )
> >       Ey  (        0.00000        3.72748        0.00000 )
> >       Ez  (        0.00000        0.00000        0.57697 )
> >            atom      3   I
> >       Ex  (       -1.93678        0.00000        0.00000 )
> >       Ey  (        0.00000       -1.93678        0.00000 )
> >       Ez  (        0.00000        0.00000       -0.36018 )
> >
> >           Effective charges (d P / du) in cartesian axis
> >
> >            atom      1   I
> >       Px  (       -1.99748        0.00000        0.00000 )
> >       Py  (        0.00000       -1.99748        0.00000 )
> >       Pz  (        0.00000        0.00000       -0.30196 )
> >            atom      2   Pb
> >       Px  (        3.99223        0.00000        0.00000 )
> >       Py  (        0.00000        3.99223        0.00000 )
> >       Pz  (        0.00000        0.00000        0.60413 )
> >            atom      3   I
> >       Px  (       -1.99741        0.00000        0.00000 )
> >       Py  (        0.00000       -1.99741        0.00000 )
> >       Pz  (        0.00000        0.00000       -0.30197 )
> >
> >
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>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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>
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