Top Page > Browsing
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)
#-----------
メンテ
Page: [1]

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
メンテ
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
メンテ

Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie