Comment 6 for bug 1718162
Revision history for this message
| Ramon Cuadrado (ramon-cuadrado) wrote Re: [Bug 1718162] Spin-coupled DOS and PDOS does not work in parallel | #6 |
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a60fb26
(Get the code!)
Very thanks Nick!
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:
El 21 sept 2017, a las 16:52, Nick Papior <<email address hidden>
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>
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/
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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:/
--
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:/