[Wien] Problem with fold2Bloch in real calculations

[Rubel, Oleg]

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-bounces at zeus.theochem.tuwien.ac.at> on behalf of Rubel, Oleg <rubelo at mcmaster.ca>
Sent: Tuesday, January 11, 2022 18:44
To: wien at 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-bounces at zeus.theochem.tuwien.ac.at> on behalf of Véronique BROUET <veronique.brouet at u-psud.fr>
Sent: Tuesday, January 11, 2022 10:22
To: wien at 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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