[Pw_forum] Looking for some guidance with failing tests

[Barry Moore]

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.giannozzi at gmail.com>
wrote:

> On Mon, May 15, 2017 at 8:16 PM, Barry Moore <moore0557 at 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
> _______________________________________________
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>



-- 
Barry E Moore II, PhD
E-mail: bmooreii at pitt.edu

Assistant Research Professor
Center for Simulation and Modeling
University of Pittsburgh
Pittsburgh, PA 15260
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