Hello All,
I have a script for a symmetry system with a geometry optimization loop. In each loop, one atom has to be deleted, however the calculation gets stopped after first loop showing that "The trajectory has no frame". I guess this is because of the loss of symmetry due to deletion of atom.
Please tell me the workaround for this problem.
Thanks in advance
Cheers
Shyam
I have a script for a symmetry system with a geometry optimization loop. In each loop, one atom has to be deleted, however the calculation gets stopped after first loop showing that "The trajectory has no frame". I guess this is because of the loss of symmetry due to deletion of atom.
Please tell me the workaround for this problem.
Thanks in advance
Cheers
Shyam