[Pw_forum] a question about BORN Effective charges

[VineetKumar Pandey]

Thank you sir


On 26 Apr 2017 1:41 p.m., "Paolo Giannozzi" <p.giannozzi at gmail.com> wrote:

There is a bug, likely in the dF/dE calculation, when pseudopotentials
have nonlinear core corrections

Paolo

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 . but I am getting
> born effective charges calculated by two ways (one is dF/dE and other is
> dPdu) , are quite different . i am sending you my input files .
>
>
>
>  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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