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NEB restart
Date: 2022/11/10 00:34
Name: Mehdi Vejdanihemmat   <m.vejdanih@gmail.com>

Dear All,

when I want to restart a stopped NEB run, I face below error like this person: https://www.openmx-square.org/forum/patio.cgi?mode=view&no=1887


"Format error for NEB1.Atoms.SpeciesAndCoordinates"

As I know there is no error with the format mentioned but I don't know why that happens. thank you in advance if you help me.

regards,
Mehdi
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Re: NEB restart ( No.1 )
Date: 2022/11/11 11:29
Name: T. Ozaki

Hi,

Can I assume that you restarted with the dat# file generated with the first calculation?
Since I was not able to reproduce the issue on my trial, could you share an input file
for a minimal case which reproduces the issue?

Thank you for your cooperation in advance.

Regards,

TO
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Re: NEB restart ( No.2 )
Date: 2022/11/12 22:24
Name: Mehdi Vejdanihemmat  <m.vejdanih@gmail.com>

Dear Prof. Ozaki,

Thank you for your reply. I removed Hubbard related keywords and "off" option of each atomic coordinate (I used DFT instead of DFT+U) in dat#, then run that. The problem was solved (I mean the restart file (dat#) was run without the mentioned error). I think the related source code must be corrected and consider DFT+U method.

Best regards,
Mehdi Vejdanihemmat
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