This kind of errors invariably happens when you are very close
to the minimum and you have some numerical noise on forces. It
is useless in my opinion to insist: your system is sufficiently
relaxed
Paolo
On Mon, 2014-09-22 at 13:29 +0530, amitharani wrote:
> Hi
> I am getting an error { Error in routine bfgs (1): dE0s is positive
> which should never happen }. The output file is attached for your kind
> perusal.This is the 2nd time I am getting the same error consecutively.
> I followed what Nick had suggested on the pwforum to take the relaxed
> co-ordinates, make a new input file and resubmit, but it didn't
> work.Thanks.
>
>
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--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
