[CP2K-user] [CP2K:13465] Question about vibrational analysis
chen... at gmail.com
Mon Jun 8 01:04:20 UTC 2020
many thanks for your reply!
在 2020年6月7日星期日 UTC+8下午6:45:53，tkuehne写道：
> Dear Can,
> if not all vibrational modes are necessary, e.g. for the substrate, the
> way to save computational time is to use the MODE_SELECTIVE option.
> Dear experts in CP2K,
> I am a beginner of CP2K package and I am really thankful if my naive
> question can be explained.
> The model is PdCd (111) with small molecule adsorbed on it. When
> performing a GEO_OPT calculation, I added the keyword "UKS" for
> spin-polarized calculation in the section "DFT", due to the transition
> metals that are Pd and Cd atoms in the system according to the tutorials
> online. However it requires me about three times higher times for the
> calculation. For the vibrational analysis of the adsorbed molecule, a very
> tight threshold is needed for "EPS_SCF" to get accurate low frequencies, it
> will take me too much time. I do not know weather the keyword "UKS" is
> still necessary here.
> Many thanks in advance!
> 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
> To view this discussion on the web visit
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user