[DFTB-Plus-User] Anyone succeeded in xTB+MD?

[大浪淘沙]

Dear All,


       I run a MD job with the GFN1-xTB hamiltonian but the self consistent calculation should failed after only 1 or 2 MD steps. I tried to change the SCF parameters and ForceEvaluation, but nothing could help. Did anyone have a successful template for run a MD calculation with the xTB? Thanks a lot.




Sincerely yours,
Haitao
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20220321/c0d2c60c/attachment.htm>