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["Horacio Wagner Leite Alves" <hwlalves@ufsj.edu.br>]

Hello Duan,

sure you can! Look, at the same tutorial on AlAs, the
lesson 6. Caution: the q-point you wrote are in cartesian coordinates, while
abinit uses reciprocal-cell coordinates(in terms of b1,b2,b3 vectors). In
this way, the q-point (1,0,0) corresponds to the L-point instead of X-one.

Good continuation,


Horacio W. LEITE ALVES
Departamento
de Ciências Naturais
Universidade Federal de São João del Rei
Caixa
Postal: 110 CEP: 36.300-000
São João del Rei - MG
Fone:
(55)(32)33.79.24.89
Fax: (55)(32)33.79.24.83

--------- Mensagem Original --------
De: forum@abinit.org
Para: "forum@abinit.org" <forum@abinit.org>
Assunto: [abinit-forum] Response to electric fields, strain at other "qpt" other than Gamma?
Data: 17/10/06 10:31


Dear everyone,
In the example of AlAs of abinit, When response to electric fields and strain is computed, "qpt" is all set to Gamma(0 0 0). So I wonder whether we can set "qpt" to other value such as X(0.5 0.0 0.0) e.g. when we do calculation metioned above? If "qpt" can be set to (0.5 0.0 0.0), how to do?
Thanks in advance!
WD Duan

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