On Thu, Sep 22, 2016 at 6:03 PM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > Once the error is detected, the code stops immediately and prints nothing > useful. Where do you see that there are no cell parameters? And when: during > a variable-cell calculation, or also (or only) in a fixed-cell one? If I > remember correctly, cell parameters are reprinted on putput at each step in > the former case, never in the latter.
In a vc-relax calculation, the code prints atomic_positions but not cell_parameters after this error. Generally, vc-relax prints both cell_parameters and atomic_positions. But this does not happen when the code stops with this error. It would be nice if it also printed cell_parameters before exiting. Thanks, Alaska > > Unfortunately the code performing the various MD and structural > optimizations is rather obscure and it is not straightforward to figure out > how to modify it. > > Paolo > > On Thu, Sep 22, 2016 at 2:56 PM, Alaska Subedi <asub...@gmail.com> wrote: >> >> 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.gianno...@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. >> >> >> >> >> >> _______________________________________________ >> >> Pw_forum mailing list >> >> Pw_forum@pwscf.org >> >> 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 >> > Pw_forum@pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum