[BUG REPORT] NEB Image Script Error: Invalid Zero Coordinates with SCF.restart Enabled |
- Date: 2024/09/04 15:09
- Name: Kylin
<kylincaster@foxmail.com>
- Dear Team,
I have encountered a potential issue with the NEB calculation in OpenMX. It appears that when the "scf.restart on" directive is appended to the end of the NEB calculation script, the resulting NEB script outputs the image files with all zero coordinates.
To assist with troubleshooting, I recommend rerunning the calculation using the "Si8_NEB.dat" file located in the working directory.
Here is a snippet of the generated coordinates from the image script "Si8_NEB.dat_1":
23 Atoms.Number 9
24 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
25 <Atoms.SpeciesAndCoordinates> # Unit=Ang.
26 1 Si 0.00000000000000 0.00000000000000 0.00000000000000 2.0 2.0
27 2 Si 0.00000000000000 0.00000000000000 0.00000000000000 2.0 2.0
28 3 Si 0.00000000000000 0.00000000000000 0.00000000000000 2.0 2.0
29 4 Si 0.00000000000000 0.00000000000000 0.00000000000000 2.0 2.0
30 5 Si 0.00000000000000 0.00000000000000 0.00000000000000 2.0 2.0
31 6 Si 0.00000000000000 0.00000000000000 0.00000000000000 2.0 2.0
32 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 2.0 2.0
33 8 Si 0.00000000000000 0.00000000000000 0.00000000000000 2.0 2.0
34 9 H 0.00000000000000 0.00000000000000 0.00000000000000 0.5 0.5
35 Atoms.SpeciesAndCoordinates>
Best regards,
Kylin
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