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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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no convergence in svdcmp #88

Closed pauplaterra closed 2 years ago

pauplaterra commented 2 years ago

Hello,

I sometimes find an error in the structure crossing part saying 'no convergence in svdcmp'. I would appreciate if there is some clues to avoid this error.

Thank you

pprcht commented 2 years ago

Hi, this is an error from the RMSD module's structure alignment (code not written by us), I had not yet the time to implement a workaround. Strangely, this error occurs mostly in the structure crossing step, despite the same RMSD routine being called on several other places in the code. My guess would therefore be that the structure crossing generates some really bad z-matrices that cause the problems with the svdcmp. For now, to avoid this issue try turning off the crossing with --nocross

pprcht commented 2 years ago

89 should take care of it.