[CP2K:10732] How to stop MD, if SCF (inner/outer) doesn't converge?

[Sharma SRK Chaitanya Yamijala]

Thanks, Prof. Hutter. That will be a helpful addition.





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SRK *Chaitanya* Sharma, Yamijala.
http://www.bmwong-group.com/group-members/


On Fri, Sep 14, 2018 at 7:21 AM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> no, such an option is not available. However, we will take it
> as something to add for a future version.
>
> You can stop a run at any point during an MD by creating a file
> with the name EXIT in the run directory.
>
> regards
>
> Juerg
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: "Sharma SRK Chaitanya Yamijala"
> Sent by: cp... at googlegroups.com
> Date: 09/12/2018 09:13PM
> Subject: [CP2K:10725] How to stop MD, if SCF (inner/outer) doesn't
> converge?
>
> Hi,
>
> Is there a way to stop the MD run, if SCF (inner/outer) doesn't converge?
> After going through the "motion/MD" section in the reference manual, I
> couldn't find it (Maybe I have overlooked!).
>
> Thanks,
> Sharma.
>
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