[CP2K:10376] doubt regarding cell and geometry optimization

[Krack Matthias (PSI)]

Hi

CELL_OPT includes both optimisation of the atomic positions and the lattice parameters.

Matthias

From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of Amartya Prusty
Sent: 06 June 2018 04:49
To: cp2k
Subject: Re: [CP2K:10376] doubt regarding cell and geometry optimization

Hey,

By cell parameters, I meant the lattice parameters a , b, c and angles. Initializing RUN_TYPE as CELL_OPT, can I do geometry and cell optimization simultaneously ?

Amartya

On Tuesday, June 5, 2018 at 9:11:40 PM UTC+5:30, Matthias Krack wrote:
Hi

You have to select CELL_OPT instead of GEO_OPT as RUN_TYPE, if you want to perform a cell optimization (though I do not understand what you mean with “cell parameters of a molecule”).
Further hint: 1.0E-7 is too large as EPS_DEFAULT. I suggest 1.0E-12.

Matthias

From: cp... at googlegroups.com<javascript:> [mailto:cp... at googlegroups.com<javascript:>] On Behalf Of Amartya Prusty
Sent: 05 June 2018 13:22
To: cp2k
Subject: [CP2K:10373] doubt regarding cell and geometry optimization

Hi all,
I am new to cp2k and have been trying to simultaneously optimize geometry as well as cell parameters of the molecule. I found the output geometry coordinates but not the optimized cell parameters. Can anyone tell me where I can find it or is something wrong with my code ?

Thank you !

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