Comment 5 for bug 1718162
Revision history for this message
| Nick Papior (nickpapior) wrote Re: [Bug 1718162] Spin-coupled DOS and PDOS does not work in parallel | #5 |
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35a32c5
(Get the code!)
Well that is good, i will submit a patch with all non colinear and spin
orbit routines fixed.
My patch was only for the gamma case anyway ;)
On 21 Sep 2017 16:51, "Ramon Cuadrado" <email address hidden> wrote:
> Hi Nick,
>
> It seems that it works for gamma point (diag3g.F) but still does not
> work for diag3k.F
>
> Cheers,
> Ramón
>
>
> ----
> Dr. Ramón Cuadrado | Incoming Marie Curie COFUND Post Doctoral Researcher
>
> Theory and Simulation Group
> Institut Català de Nanociència i Nanotecnologia,
> Campus de la UAB, Edifici ICN2, 08193 Bellaterra, Barcelona, Spain
>
> tel: +34 93 737 3624<tel:
> <email address hidden>
>
>
>
> El 20 sept 2017, a las 21:38, Nick Papior
> <<email address hidden>
> escribió:
>
> I here attach a patch that _could_ check this (only for pdos3g). (it
> should be - and not +
>
> ** Patch added: "pdos3g.patch"
> https:/
> attachment/
>
> --
> You received this bug notification because you are subscribed to the bug
> report.
> https:/
>
> Title:
> Spin-coupled DOS and PDOS does not work in parallel
>
> Status in Siesta:
> New
>
> Bug description:
> (This is a re-opening of bug #1645749, which was only partially fixed
> --- in particular, the parallel operation issue was not solved. Thanks
> to Roberto Robles and Ramón Cuadrado)
>
> The calculation of DOS and PDOS only works in serial. In parallel they
> are not calculated as controlled in subroutine init_projected_DOS of
> projected_DOS.F. However, the relevant routines (pdos2g, pdos2k,
> pdos3g, pdos3k) seem to consider a parallel run, but they give wrong
> results in their current form. For example, pdos3g gives correct
> results for the first two components, but wrong results for third and
> fourth (tested with the Pt2 example with magnetization oriented along
> x or y). It would be nice to do everything in parallel. For example,
> sometimes a finer grid of K-points is needed for smooth DOS, and the
> calculations can take quite some time.
>
> This affects all versions, and the new full-SOC branch.
>
> To manage notifications about this bug go to:
> https:/
>
> --
> You received this bug notification because you are subscribed to the bug
> report.
> https:/
>
> Title:
> Spin-coupled DOS and PDOS does not work in parallel
>
> Status in Siesta:
> New
>
> Bug description:
> (This is a re-opening of bug #1645749, which was only partially fixed
> --- in particular, the parallel operation issue was not solved. Thanks
> to Roberto Robles and Ramón Cuadrado)
>
> The calculation of DOS and PDOS only works in serial. In parallel they
> are not calculated as controlled in subroutine init_projected_DOS of
> projected_DOS.F. However, the relevant routines (pdos2g, pdos2k,
> pdos3g, pdos3k) seem to consider a parallel run, but they give wrong
> results in their current form. For example, pdos3g gives correct
> results for the first two components, but wrong results for third and
> fourth (tested with the Pt2 example with magnetization oriented along
> x or y). It would be nice to do everything in parallel. For example,
> sometimes a finer grid of K-points is needed for smooth DOS, and the
> calculations can take quite some time.
>
> This affects all versions, and the new full-SOC branch.
>
> To manage notifications about this bug go to:
> https:/
>