[CP2K-user] [CP2K:12416] Re: Unexpected output got

[vasanth kumar]

Tq for reply.
Will try with suggested corrections

On Thu, 24 Oct 2019, 23:26 Travis, <polla... at gmail.com> wrote:

> Hi,
>
> Additionally, your CUTOFF is only 30 Ry. This should be ~400 Ry for your
> current setup (REL_CUTOFF = 40 Ry, DZVP-GTH basis).
>
> -T
>
>
> On Thursday, October 24, 2019 at 2:04:45 AM UTC-3, vasanth kumar wrote:
>>
>> Hi
>>
>> I ran geometry optimization for a molecule(file is attached). I saw a
>> vague output. What is the mistake in my input? pl suggest.
>>
>> Attaching input and out files
>>
> --
> 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 cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/f9cb46ee-b88e-4f10-bba9-e55dce2b1078%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/f9cb46ee-b88e-4f10-bba9-e55dce2b1078%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191025/22f3d112/attachment.htm>