Sunny wrote:
Hi,
I have the following error when running energy minimization
(integrator=steep):
(similar message occurs serveral times in previous steps as for Step 57)
... ... ... ...
I'd like to know if there is any method to let this EM run.
Probably the problem is with your starting structure. If it's always the
same atoms that are giving problems, have a look at their initial
environment. You could try the other minimization algorithms - they may
fortuitously avoid the problem region.
Mark
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