[Pw_forum] relaxation: mistake in finding the lowest energy structure
z.nrbsh at gmail.com
Fri Jul 1 00:32:48 CEST 2016
I would like to study the interaction between 2 organic molecules (contains
O, H, and C atoms).
As the first step I relax
calculation = 'relax' in &control)
y problem is that after finishing the run, it could not
find the lowest energy s
And I could
find some new structures (by hand) with
than the accuracy of energy
in my calculations; and also the structures are very different.
In my calculation, the
is large enough and forc_conv_thr is 1.0D-5.
My question is how can I find the lowest energy
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