[Pw_forum] Technique for converging Ecut and K-points?

2013-02-26 Thread Ben Palmer
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

[Pw_forum] charge density data in pp.x

2013-02-26 Thread Ruibin Liu
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[Pw_forum] ev.x with parallel execution

2013-02-26 Thread Paolo Giannozzi
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

[Pw_forum] ph.x: Avoiding the recalculation of the band structure in distributed phonon dispersion jobs

2013-02-26 Thread Andrea Dal Corso
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

[Pw_forum] ev.x with parallel execution

2013-02-26 Thread Ali KACHMAR
d.Thanks Sakhraoui TaoufikPh.D student Faculty of Sciences of MonastirDepartment of PhysicsL.M.C.NMonastir, Tunisia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130226/8759f2df/attachment.html

[Pw_forum] ev.x with parallel execution

2013-02-26 Thread Sakhrawi Taoufek
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[Pw_forum] Technique for converging Ecut and K-points?

2013-02-26 Thread Maxim Popov
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 > > >

[Pw_forum] Technique for converging Ecut and K-points?

2013-02-26 Thread Ben Palmer
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 > > >>> ___ > > >>> Pw_forum mailing list > > >>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > > >>> http://pwscf.org/mailman/listinfo/pw_forum > > >> > > >> > > >> > > >> ___ > > >> Pw_forum mailing list > > >> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > > http://pwscf.org/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > Best regards, Max Popov > Ph.D. student > Materials center Leoben (MCL), Leoben, Austria. > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130226/92b9a1c6/attachment.html

[Pw_forum] ph.x: Avoiding the recalculation of the band structure in distributed phonon dispersion jobs

2013-02-26 Thread Karttunen Antti
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.

[Pw_forum] Postdoctoral Research Associate Position Opening at BNL

2013-02-26 Thread Deyu Lu
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