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 <[email protected]> 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. >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
