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
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Happy new Decade.--
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Dear Toto Qian,you may try tightening EPS_DEFAULT. Also please make surethat your SCF has always properly converged MAX_SCF of theinnrer loop appears a little bit low to me in particular if you areusing different EPS_SCF values (there is not much reason todo 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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