Fwd: [CPMD-list] can I use k points in PIMD?

[Axel Kohlmeyer]

---------- Forwarded message ----------
From: Axel Kohlmeyer <akohlmey at cmm.upenn.edu>
Date: Jun 23, 2006 11:47 AM
Subject: Re: [CPMD-list] can I use k points in PIMD?
To: Chen Ying <achen at mail.ustc.edu.cn>


On 6/23/06, Chen Ying <achen at mail.ustc.edu.cn> wrote:
> dear all,
>  Is K-points compatible with PIMD in CPMD? Thank you in advance.

in principle k-points should work with born-oppenheimer md and
path integrals. i have not seen anybody trying to use that combination
recently, so you should be ready to dig into the source code to sort
out occasional problems.

best of luck and let us know if you succeed.

axel.

>
> ------------------------------
> Best regards
>   achen
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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