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tensile and compressive strains Date: 2020/11/10 15:29 Name: HOI Dear All, I'm trying to relax for 2D material at tensile and compressive strains. But it can't converge, i think the reason is my "MD.Opt.criterion". When I perform tensile and compressive strains, the max forces always large "MD.Opt.criterion" condition. So it can't converge. Does anyone have any other way to fix the problem? Best regards, HOI My MD setup: #----------- MD.Type RF # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.Opt.DIIS.History 3 # default=3 MD.Opt.StartDIIS 5 # default=5 MD.Opt.EveryDIIS 10000 # default=10 MD.maxIter 100 # default=1 MD.TimeStep 0.5 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) #-----------

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Re: tensile and compressive strains ( No.1 ) Date: 2020/11/10 15:56 Name: Naoya Yamaguchi Hi, >Does anyone have any other way to fix the problem? You can check the dependence of parameters for SCF calculations to find appropriate values for the keywords. And, you need to watch the history of Utot in MD steps. Regards, Naoya Yamaguchi Re: tensile and compressive strains ( No.2 ) Date: 2020/11/13 14:36 Name: T. Ozaki Hi, For such a case, it might be better to increase the value from MD.Opt.StartDIIS 5 to MD.Opt.StartDIIS 30 Regards, TO

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