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

[Alaska Subedi]

Dear Paolo,

Sorry to resurrect this after a long time.

This problem is innocuous but annoying nonetheless. I am using QE to
relax structures generated by USPEX. For around five percent of the
structures, I get this error. When this error happens, pw.x exits by
only printing atomic positions but not the cell parameters. This gives
problems to USPEX.

I tried to find which call to output_tau is responsible for this, to
no avail. I'd greatly appreciate if someone can point me to a
modification that will make the code output both the cell_parameters
and atomic_positions during exit after this error.

Thanks,
Alaska



On Mon, Sep 22, 2014 at 9:52 PM, Paolo Giannozzi
<paolo.giannozzi at uniud.it> wrote:
> 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
>
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