[Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen

[Paolo Giannozzi]

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