Subject: geometry optimisation within pbc

From: Thomas Heine <[email-masked]>
Date: Wed, 25 Oct 2000 13:37:18 +0200

Dear CCLers,

does anybody know an algorithm for geometry optimisation (cartesian)
within periodic boundary conditions, e.g. in a simple rectangular super
cell? Coordinates and the size of the super cell should be optimised.

Thanks in advance

Thomas Heine

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From: [email-masked]
Date: Wed, 25 Oct 2000 16:09:20 +0200

> cell? Coordinates and the size of the super cell should be optimised.

Any standard optimization algorithm should do it, you just add the
size coordinate. And of course the potential energy must be calculated
correctly for the periodic boundary conditions.
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