[Wien] Problem with fold2Bloch in real calculations

[Véronique BROUET]

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

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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-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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-- 
----------------------------------------
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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