Magnetism, Non-collinear calculations, SOC

FLEUR Forum � User support � Magnetism, Non-collinear calculations, SOC � SOC in second variation

Topic settings

Jump to forum

Announcements New releases, new features, important bugs User support Installation Inpgen -- the FLEUR input generator Problems while running SCF or other basic tasks DOS, Bandstructures, Relaxations Magnetism, Non-collinear calculations, SOC Wannier functions Other problems FUTURE related problems General discussion Feature requests Physics with FLEUR Open discourse

#1 | SOC in second variation datum

Sat Jun 18, 2022 6:31 pm

Dear Fleur community,

I'm in the middle of responding to some referees about a DFT paper done using FLEUR and I have two small questions:

When doing calculations involving SOC, the activation of the "l_soc" flag automatically implies that SOC is going to be treated in second variation right?

The treatment of SOC in first variation is done when activating the flags "l_noco". Do I understand this correctly?

I read the FLEUR manual, but I would like to be 100% sure,

As always, keep on the great work

Adriano

reply

#2 | RE: SOC in second variation datum

Mon Jun 20, 2022 10:34 am

For second variation SOC you are correct. For first variation SOC you have to activate both switches. ...don't forget that you have "numbands" as another convergence parameter in 2nd variation SOC calculations.

reply

#3 | RE: SOC in second variation datum

Wed Jun 22, 2022 10:32 am

Thanks for the swift reply!

Best,

Adriano

reply

non-collinear relaxation � � question about an error on out file using fleurmax6