Paolo, pw_b3lyp b3lyp-O pw_dft dft8 pw_noncolin noncolin noncolin-constrain_atomic noncolin-constrain_total pw_relax relax-bfgs_ndim3 pw_pawatom paw-vcbfgs pw_vdw vdw-d vdw1 vdw2 vdw5 vdw6 pw_xdm xdm
Above is a list of tests which look like convergence problems. I grabbed b3lyp-O.in and ran this numerous times with different settings (conv_thr and electron_maxstep), different numbers of processors (1-8), and larger cutoffs (doubled ecutwfc and ecutfock). I get a different result every time AND on some numbers of processors the SCF doesn't converge... I also noticed that the oxygen atom is slightly offset from center and moving it to the origin helps (the convergence issues on differing processors remains). I was hoping if you could comment on these tests too. - Barry On Mon, May 15, 2017 at 3:10 PM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > On Mon, May 15, 2017 at 8:16 PM, Barry Moore <moore0...@gmail.com> wrote: > > > Thank you. Is there any documentation where I can quickly see which tests > > this issue would creep in? > > no, it's quite unpredictable > > > I will check the other failing tests with better conv_thr. > > you will need to re-run reference output as well > > Paolo > -- > 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 > -- Barry E Moore II, PhD E-mail: bmoor...@pitt.edu Assistant Research Professor Center for Simulation and Modeling University of Pittsburgh Pittsburgh, PA 15260
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
