On Tue, May 23, 2017 at 3:26 PM, Barry Moore <[email protected]> wrote:
> > 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 > These are exactly the tests that give some small discrepancies. It is quite possible that some references have not been updated. I am no longer following what is happening in testing and hope that somebody will eventually take over this aspect. 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). > if you change the cutoffs, you get different results, for sure. 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. > if you have a case in which two different runs for the same data give significantly different results, please provide an input an the related outputs. Paolo > - Barry > > On Mon, May 15, 2017 at 3:10 PM, Paolo Giannozzi <[email protected]> > wrote: > >> On Mon, May 15, 2017 at 8:16 PM, Barry Moore <[email protected]> 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 >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Barry E Moore II, PhD > E-mail: [email protected] > > Assistant Research Professor > Center for Simulation and Modeling > University of Pittsburgh > Pittsburgh, PA 15260 > > _______________________________________________ > Pw_forum mailing list > [email protected] > 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
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