[CP2K-user] [CP2K:17610] IF statement doesn't work.

[Youmu]

Dear  Matthias,

Thanks for your kind help, it works!

Do have a nice day!

Nie

Krack Matthias (PSI) <matthias.krack at psi.ch> 于2022年9月5日周一 15:47写道：

> Hi Nie
>
>
>
> Remove the comment “# or CG”, i.e. everything after “@SET opt_algo CG” in
> line 1 and try again.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *"cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of
> Youmu <youmusplendor at gmail.com>
> *Reply to: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> *Date: *Friday, 2 September 2022 at 10:18
> *To: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> *Subject: *[CP2K:17589] IF statement doesn't work.
>
>
>
> Dear CP2K all,
>
> I want to make a template .inp file taking the advantage of the IF
> statement, but it seems that I haven't found the right way to use it.
>
> Below is part of my test input file, and the output file showed the
> OPTIMIZER used in the GEO_OPT was BFGS even if I had set ${opt_algo} to CG.
>
> Can anyone tell me how to use IF statement correctly in CP2K .inp file?
>
> I am using CP2K v7.1 and any reply will be helpful!
>
> Here I attached my test input and output files.
>
>
>
> Yours,
>
> Nie
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/aa1b22ba-9beb-4bd3-a0c9-d520b8f10e3dn%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/aa1b22ba-9beb-4bd3-a0c9-d520b8f10e3dn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/2C6EDA03-EA33-4F52-9161-B31DCA58AA46%40psi.ch
> <https://groups.google.com/d/msgid/cp2k/2C6EDA03-EA33-4F52-9161-B31DCA58AA46%40psi.ch?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAOhTGHUWMtVmw0YmVpqYdWUPnEkewYToZDkbW-Ti3Qna2dntLw%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220905/a1a81115/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image001.png
Type: image/png
Size: 45439 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220905/a1a81115/attachment-0001.png>