The ABINIT Users Mailing List ( CLOSED )

[徐志平 <xzp02@mails.tsinghua.edu.cn>]

Dear ABINITers:
    I am trying to relax a supercell, how can I constraint acell(1),
acell(2), angdeg(1) and angdeg(2) and force the cell relax only with
acell(3) and angdeg(3) (angle between rprim(1) and rprim(2))? I have
browsed the optcell item, but I do not know how to deal with that. Can
anyone give me some advice?
   Another question, how can I take into account the nonlocal
interaction(such as van der Waal interaction) convictively? Thanks.

Best Regards.

ZP

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徐 志平 / Xu ZhiPing
Ph.D Candidate
Room: 3405, Phone: 86-10-627-83814
Department of Mechanics,
Qinghua University, Beijing, CHINA
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