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Restarting NEB calculation changes coordinate unit
Date: 2021/09/22 16:00
Name: Hisashi Higuchi   <higuchihisashi@live.jp>

Dear researchers,

I have a trouble with restarting a NEB calculation. When I tried to restart my NEB calculation, it somehow misunderstands that the coordinates of 1~N-1 NEB steps are written in a.u. unit set although the I specified the keyword Atoms.SpeciesAndCoordinates.Unit as "ang". Then coordinates are automatically reconverted in angstrom by multiplying 0.529... which collapsed my calculation. Is this a common issue and is there any way to specify that all the NEB step coordinates are written in angstrom unit set?

Best regards,
Hisashi
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Page: [1]

Re: Restarting NEB calculation changes coordinate unit ( No.1 )
Date: 2021/09/22 21:11
Name: Naoya Yamaguchi

Hi,

If your issue is the same as reported in http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2853 ,
You may solve it by applying the latest patch for Ver. 3.9.

Regards,
Naoya Yamaguchi
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Re: Restarting NEB calculation changes coordinate unit ( No.2 )
Date: 2021/09/23 05:57
Name: Hisashi Higuchi  <higuchihisashi@live.jp>

Dear Prorf. Yamaguchi,

Thank you for your prompt reply. Looks like it's the same issue. I will apply the patch and see if the problem is resolved. I really appreciate your kind support.

Best regards,
Hisashi
メンテ
Re: Restarting NEB calculation changes coordinate unit ( No.3 )
Date: 2021/09/23 12:31
Name: Hisashi Higuchi  <higuchihisashi@live.jp>

Hi Prof. Yamaguchi,

I confirmed my problem has been resolved by applying the patch. Thank you for your advice.

Regards,
Hisashi
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Page: [1]

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