[CP2K-user] [CP2K:13465] Question about vibrational analysis

Chn chen... at gmail.com
Mon Jun 8 01:04:20 UTC 2020


Dear Thomas,

many thanks for your reply!

regards,
chn



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 
> best 
> way to save computational time is to use the MODE_SELECTIVE option. 
>
> Best, 
> Thomas
>
> Am 05.06.2020 um 09:35 schrieb Chn <ch... at gmail.com <javascript:>>:
>
> 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!
>
> Regards,
> chn
>
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>
>
>
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> td... at mail.upb.de <javascript:>
> +49/(0)5251/60-5726
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