[CP2K:9093] Re: Problem CELL_OPT

[Krack Matthias (PSI)]

Hi Carlo

Great.
In general, I suggest to try BFGS first with run_type CELL_OPT and GEO_OPT, if the system is not too large (<1000 atoms) and for larger systems, I suggest LBFGS. CG is a last resort, especially for very large systems (million atoms).

Best regards

Matthias

From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of carlo antonio pignedoli
Sent: 13 June 2017 18:08
To: cp... at googlegroups.com
Subject: Re: [CP2K:9093] Re: Problem CELL_OPT

Hi Matthias
indeed with BFGS it realized he was already at the minimum
and stopped properly.

Probably it was just a bad case for CG

Thanks a lot..

Carlo

On 13 June 2017 at 15:39, Matthias Krack <matthia... at psi.ch<mailto:matthia... at psi.ch>> wrote:
Hi Carlo

did you try BFGS as optimizer with TYPE DIRECT_CELL_OPT instead of CG, since your system is not too large?

Best regards

Matthias


On Tuesday, 13 June 2017 09:36:02 UTC+2, c.pignedoli wrote:
Dear all I have a problem with CELL_OPT
I am using cp2k 5.0 svn 17619.

If I do

TYPE DIRECT_CELL_OPT

i have in the output that Max grad is always 0.001
but the atoms are not moving and the job runs forever.


If I do
TYPE GEO_OPT

in the several .out files of the geometry optimization steps
I see that Max gradient converges to my requested threshold 0.0001

but in cp2k.out I have Max Gradinet 0.001 and the job never stops.

Also, I would like to avoid having a .restart and a .out and a .wfn saved for each step of the CELL_OPT
but what I specified in the cp2k.inp seems not effective.

Can you help me?

Kind regards

Carlo
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