[CP2K-user] [CP2K:18769] VIBRATIONAL ANALYSIS

[Krack Matthias]

Hi

It is difficult to make any comments without the full input.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Hana <holiaei2 at illinois.edu>
Date: Thursday, 4 May 2023 at 17:36
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18764] VIBRATIONAL ANALYSIS
Hello,

I am trying to obtain the normal modes of my gaseous system which contains a molecule (N atoms). First I optimize the geometry of my system with a MAX_FORCE threshold of 0.0005. Second, in a further calculation, I use the following setting:

&VIBRATIONAL_ANALYSIS
  INTENSITIES
  NPROC_REP 256
  DX 0.001
  &PRINT
    &PROGRAM_RUN_INFO ON
    &END
  &END
&END

I get 3N frequency modes all of which are nonzero. However, I expect the analysis to exclude the rotation and translation and return zeros for the first six modes. Is there any explanation for this? Here is the output (cm^-1) for the first six modes: 26.89, 30.12, 36.90, 55.93, 68.51, 90.65

Thanks!
--
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<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/0ab349dd-fe8f-4f62-bba5-c4fc2cc68a06n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/0ab349dd-fe8f-4f62-bba5-c4fc2cc68a06n%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/ZRAP278MB082775E77F35260F0A2237D0F4729%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230505/06053a43/attachment-0001.htm>