Dear Oleg,
Thanks a lot, it's working perfectly now in -r mode.
However, I still have a problem with spin-orbit calculations, namely the
message "allocatable array is already allocated" when processing the
second k point of the klist. Maybe I'm not using the right input ? As
I'm not running a spin-polarized case, I only have a *.vectorso and
*.vectorsodn files (they have same size). I have the *.normsoup and
*.normsodn files.
So I have tried :
|fold2Bloch -so case.vectorso case.vectorsodn case.normsoup
case.normsodn 2:2:1|
on FeSe case for example (the SO calculation itself is ok) and got the
error message. I had same problem with other cases.
Do you see what's wrong ?
As for FeSe structure it is indeed sqrt(2)*sqrt(2) unit cell with 2
atoms (it is similar for other cases I mentioned as Sr2IrO4 and SrIrO3).
It still works fine if I unfold in the larger unit cell and keep the
part relevant for 1Fe unit cell.
Veronique
||
||
Le 12/01/2022 à 17:17, Rubel, Oleg a écrit :
Dear Veronique,
the option [-r] should work now (you need to fetch the most recent version from
GitHub and recompile the code). There was indeed a problem with array
allocation that caused a segfault. Thanks for reporting that!
I tested you FeSe structure. Technically f2b runs, but this structure is _not_
a 2x2x1 supercell in a standard way of thinking. If the primitive cell contains
1 Fe atom, the 2x2x1 should have 4 Fe atoms, while you have 2. Maybe this is a
sqrt(2) supercell?
Best regards
Oleg
________________________________________
From: Wien<wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Rubel,
Oleg<rub...@mcmaster.ca>
Sent: Tuesday, January 11, 2022 18:44
To:wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Problem with fold2Bloch in real calculations
Dear Veronique,
the [-r] option is not much tested (if tested at all). The main reason is that
typical supercells with disorder have a low symmetry. I do not exclude that
some supercells can possess the inversion, but I did not have such before in
practice. Would you mind sharing a simplest struct file of your supercell with
inversion?
As a temporary solution, one can break the inversion symmetry with labels
(e.g., Sr1, Sr2, ...). This will force the complex calculation.
Best regards
Oleg
________________________________________
From: Wien<wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Véronique
BROUET<veronique.bro...@u-psud.fr>
Sent: Tuesday, January 11, 2022 10:22
To:wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Problem with fold2Bloch in real calculations
Dear Oleg,
It's not happening with only one case. I've tried it for the very simple FeSe
(attached case), trying to unfold with 2:2:1, but also for Sr2IrO4 or SrIrO3
(the case I'm interested in at the moment, also attached) or your examples.
Everything works fine in complex mode, but not with another switch.
For example both FeSe and SrIrO3 have inversion symmetry and do not require
complex calculation, but if I run the case in real mode, fold2Bloch recognizes
well it's a real case.vector (it asks for the -r switch), but cannot process it
(segmentation error).
Veronique
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--
----------------------------------------
Véronique Brouet
Laboratoire de physique des Solides
Université Paris-Sud, Bât 510
91405 Orsay (France)
Tel : (+33) (0)1 69 15 53 34
Fax : (+33) (0)1 69 15 60 86
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