[Pw_forum] How to calculate Born effective charges ?

[stefano de gironcoli]

you can use the phonon code to calculate the Born effective charges.

A good place to look for the theory involved is
Phonons and related crystal properties from density-functional 
perturbation theory
By: Baroni, S; de Gironcoli, S; Dal Corso, A; Giannozzi, P.
REVIEWS OF MODERN PHYSICS 73, 515-562 (2001)

stefano



On 07/07/2015 15:41, Mojtaba Mirseraji wrote:
> Dear ESPRESSO users and developers
>
> I want to know how to calculate Born effective charges for all ions and atoms !
> Do you have any good paper that explain them step by step and easily?
>
> Regards
>
> Mojtaba Mirseraji
> Ph.D. Candidate
> Physics Department
> Arak Univ.
> I.R.IRAN
>
> On 6/23/15, rauleg <rauleg at unam.mx> wrote:
>> Check manual¡
>>
>>
>> ________________________________________
>> De: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> en nombre de
>> Mojtaba Mirseraji <quantum.pwscf at gmail.com>
>> Enviado: martes, 23 de junio de 2015 08:49 a. m.
>> Para: Pw_forum at pwscf.org
>> Asunto: [Pw_forum] How to calculate Born effective charges ?
>>
>> Dear ESPRESSO users and developers
>>
>> I want to know how to calculate Born effective charges for all ions and
>> atoms !
>> Do you have any good paper that explain them step by step and easily?
>>
>> Regards
>>
>> Mojtaba Mirseraji
>> Ph.D. Candidate
>> Physics Department
>> Arak Univ.
>> I.R.IRAN
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
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