[Wien] Problem with fold2Bloch in real calculations

[Véronique BROUET]

Dear Oleg,

Thank you again, it's working perfectly now, also with spin-orbit.

The result from -r mode are exactly as those in complex mode I've done 
previously for the same structure. I will send you separately a plot for 
unfolding FeSe.

Veronique


Le 14/01/2022 à 05:22, Rubel, Oleg a écrit :
> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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