[Q-e-developers] [Pw_forum] a question about BORN Effective charges

[Paolo Giannozzi]

... and this since at least v.4.3.2! See attached example

Paolo

On Wed, Apr 26, 2017 at 10:08 AM, 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



-- 
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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