[QE-users] Projected density of states calculations on the top of SCF calculations with spin-orbit coupling

[Paolo Giannozzi]

On Sat, Apr 18, 2020 at 1:02 PM Mladenovic Marko <marko.mladenovic at epfl.ch>
wrote:

I have seen that the same question was posed several times on the mailing
> list but no clear solution was provided.
>

clear solutions are (typically but not always) provided only to clear
problems


> Does anyone have an idea how this can be solved?
>

of course, no. "Segmentation fault" = "something went horribly wrong".
Typically, too much memory required, but there may be many other reasons,
including code or compiler bugs.


> Does it have to do with the QE version, number of nodes...?
>

Hard to say since you did not provide any such information. In
Doc/release-notes there are notes like the following one:

Problems fixed in version 6.4 (+ = in qe-6.3-backports as well) :
[...]
+ projwfc.x not working with new xml format in noncolinear/spinorbit case

Inputs that I use for PDOS and SCF calculations are enclosed.
>

the one for scf is incomplete so the problem cannot be reproduced. Even if
it was complete, it's a big run. With 1300 bands, a few k-points, and
writing to file the overlap matrices (lwrite_overlaps=.true.), you may
easily end up using a surprising amount of memory

Paolo

>
> Thanks!
>
> Marko Mladenovic, PhD
> Postdoctoral researcher
> École polytechnique fédérale de Lausanne
> SB - ISIC - LCBC
> web: https://people.epfl.ch/marko.mladenovic
> _______________________________________________
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-- 
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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