[CP2K-user] Calculate Ar-MoS2 potential energy

toto Qian qjh103... at gmail.com
Thu Jan 2 12:56:47 UTC 2020

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*

[image: QQ截图20200102204426.jpg]

Happy new Decade.

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