[CP2K:7826] Re: Cell optimization : z direction constraint

Ralph Koitz ralph... at gmail.com
Wed Jun 1 20:55:28 UTC 2016


Perhaps the talk on Geometry and Cell Optimization by Matt Watkins from the
last cp2k tutorial would be a good place to start.

However, if you are planning to study an ethanol dimer, you'll likely want
to do that in the gas phase, i.e. with vacuum on all sides of the molecule.
Simply choose a large enough cubic or orthorhombic box, sophisticated
tuning of the cell parameter should not be necessary.

Hope that helps,

On Wed, Jun 1, 2016 at 3:07 PM, josué Maya <maya... at gmail.com> wrote:

> Hi,
>> As you are talking about cell optimisation, please can you explain to me
>> how I can do a Cell optimization ? I want also to know how to set cell size
>> ? i want to get cell parameter for a dimer of ethanol.
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Ralph Koitz
ralph... at gmail.com
+41 78 600 2093
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