Dear Stefano,
I have had a go at converging for Aluminium. I wasn't too sure what to
do with the K-points, but I've had a go anyway. This is what I have
done, step by step, with some results from the calculations.
First I set k-points to 2, smearing as MV and a width of 0.02 for the
energy
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On Tue, 2013-02-26 at 13:58 +, Sakhrawi Taoufek wrote:
> I go to use parallel executions, i can execute pw.x, dos.x,
> but not ev.x !!!
you do not need parallelism for simple codes like ev.x.
Just run it as a serial code.
P.
--
Paolo Giannozzi, IOM-Democritos and University of
On Tue, 2013-02-26 at 11:00 +, Karttunen Antti wrote:
> Dear Andrea,
>
> I tried your new only_init keyword by running the new
> GRID_example/run_example_3 and with my own test jobs. It worked great, but
> only after I sorted out one really strange issue. The example was crashing
> for
d.Thanks
Sakhraoui TaoufikPh.D student Faculty of Sciences of
MonastirDepartment of PhysicsL.M.C.NMonastir, Tunisia
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ecut
> and
> > >>> k-points? I've read that one way would be to start with a high number
> > >>> of k-points and high energy cutoff, and use that energy as an almost
> > >>> true value. Then adjust k-points and energy cutoff from a lower
> > >
an almost
> > >>> true value. Then adjust k-points and energy cutoff from a lower
> > >>> number/cutoff until it converges to the true value. Would
> you try to
> > >>> converge energy cutoff first, or k-points? Does it matter
> which you
> > >>> converge first?
> > >>>
> > >>> Thanks
> > >>>
> > >>> Ben Palmer
> > >>> Student @ University of Birmingham
> > >>> ___
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> > >>
> > >>
> > >>
> > >> ___
> > >> Pw_forum mailing list
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> > >> http://pwscf.org/mailman/listinfo/pw_forum
> > >
> > >
> >
> > ___
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>
>
> --
> Best regards, Max Popov
> Ph.D. student
> Materials center Leoben (MCL), Leoben, Austria.
>
>
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Dear Andrea,
I tried your new only_init keyword by running the new
GRID_example/run_example_3 and with my own test jobs. It worked great, but only
after I sorted out one really strange issue. The example was crashing for
apparently random (q,irr) combinations right in the beginning of ph.x.
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