[CP2K-user] [CP2K:12707] Calculate Ar-MoS2 potential energy

[toto Qian]

Dear Thomas,

Thank you for your suggestion. I tightened  EPS_DEFAULT from 1E-10 to 1E-14 
and the distance-potential trend is smooth now!  The MAX_SCF is enough for 
my calculations. So I did not modify it.

Best Regards,
Toto Qian

在 2020年1月5日星期日 UTC+8上午12:41:02，tkuehne写道：
>
> Dear Toto Qian, 
>
> you may try tightening EPS_DEFAULT. Also please make sure 
> that your SCF has always properly converged MAX_SCF of the 
> innrer loop appears a little bit low to me in particular if you are 
> using different EPS_SCF values (there is not much reason to 
> do so anyhow). 
>
> Cheers, 
> Thomas
>
> Am 02.01.2020 um 13:56 schrieb toto Qian <qjh... at gmail.com 
> <javascript:>>:
>
> Dear cp2k developers and users,
>
> I am trying to calculate Ar-MoS2(2D) potential energy (= Energy_Ar&MoS2 - 
> Energy_Ar - Energy_MoS2), while the potential energy trend is not smooth, 
> Fig. How can I solve it? Or is it just normal?
> I used *def2-TZVP, DFTD3,* and pseudopotential for Mo atom. The SCF 
> convergence set is:* EPS_SCF 1.0E-7* and *OUTER_SCF EPS_SCF 2.0E-7*
>
> <QQ截图20200102204426.jpg>
>
> Happy new Decade.
>
>
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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
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