#1 SOC in second variation by AdrianoDiPietro 18.06.2022 18:31


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


#2 RE: SOC in second variation by Gregor 20.06.2022 10:34

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.

#3 RE: SOC in second variation by AdrianoDiPietro 22.06.2022 10:32


Thanks for the swift reply!



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