On Thu, Aug 04, 2016, Fabrício Bracht wrote:
> Sorry for not waiting a response, but I have tested with a minimization and
> got the following problem:
> cut=9999.0,
You could do this in a non-periodic system, but not in a periodic one.
The cutoff needs to be less than half the smallest box dimension.
> qmcut=9999.0
Similar restrictions on qmcut, I think.
> |Largest sphere to fit in unit cell has radius = 33.962
Cutoffs must be less than this radius (minus some correction for the "skin",
usually 2 Ang.)
....dac
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Received on Thu Aug 04 2016 - 15:00:02 PDT
