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

Thomas Kühne tku... at gmail.com
Sat Jan 4 16:40:56 UTC 2020

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). 


> Am 02.01.2020 um 13:56 schrieb toto Qian <qjh103... at gmail.com>:
> 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
D-33098 Paderborn
tdku... at mail.upb.de

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