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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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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 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 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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