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NEB simulation
Date: 2020/01/29 09:29
Name: Yuki Kamikawa

During the NEB simulation, following error has occured.

Error: ”A common unit cell for two same terminal structures have to be specified"

In the examle case described tutorial of NEB simulation in OpenMX Square (C2H4_NEB.dat), what part of atom structures account for the "two same terminal structures"

I would appreciate if you give instruction. Thank you.
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Re: NEB simulation ( No.1 )
Date: 2020/01/29 10:21
Name: T. Ozaki

Hi,

Are you really sure that your error message is correct?
>Error: "A common unit cell for two same terminal structures have to be specified"

In Vers. 3.7, 3.8, and 3.9, one can see the following similar error message:
"A common unit cell for two terminal structures has to be specified."
which appears when the keyword: Atoms.Unitvectors is not specified in the input file.
However, "A common unit cell for two same terminal structures have to be specified" never appears.

I do not have any trouble with C2H4_NEB.dat in Ver. 3.9.
Please check your input file.

Regards,

TO
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Re: NEB simulation ( No.2 )
Date: 2020/01/30 21:00
Name: Yuki Kamikawa

Dear Prof. Ozaki

I'm sorry for making a premitive question.
The error was resolved by setteing the atoms unitvectors properly as you suggested.

I grealy appreciate for your reply in your busy schedule.

Sincerely

Yuki Kamikawa

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