[Wien] Problem with fold2Bloch in real calculations

[Rubel, Oleg]

Dear Veronique,

I fixed the 'allocatable array is already allocated' error. The updated version should be on the GitHub:
https://github.com/rubel75/fold2Bloch-Wien2k

I wonder if you can make a plot for FeSe (primitive vs unfolded) similar to what we just did for WS2 to make sure that f2b produces a reasonable result. It would be useful particularly in the [-r] mode since this option is not well tested.

Thank you in advance!

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: Thursday, January 13, 2022 05:59
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Problem with fold2Bloch in real calculations

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