Calculate Ar-MoS2 potential energy

[toto Qian]

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

Happy new Decade.

[toto Qian]

This is my input file.

[Thomas Kühne]

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 <qjh103...@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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<QQ截图20200102204426.jpg>

==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

tdku...@mail.upb.de

+49/(0)5251/60-5726

[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 <qjh103...@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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To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e6591a41-8d78-4602-a965-fea4112abf54%40googlegroups.com.
<QQ截图20200102204426.jpg>