[Wien] GGA+U+SO steps order

[Tran, Fabien]

You need both -orb and -so:
runsp_lapw -p -ec 0.0001 -orb -so -i 99

Don't forget to execute init_so_lapw before runsp_lapw in order to generate case.inso.


________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of tarek <hammad_tarek at hotmail.com>
Sent: Sunday, September 6, 2020 6:25 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] GGA+U+SO steps order

Dear Wien2k useres / team

I have 2 questions

If I ran GGA+U for spin-polarized case and later after the calculations
were ended I wanted

to add SO calculations to the previous GGA+U. Does it write to use the
following command in new run:

                 "runsp_lapw -p -ec 0.0001 -so -i 99".

Thanks a lot for your help

Tarek Hammad.



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