[Wien] AFM calculations

[Lawal Mohammed]

Dear Prof. Peter,

Thanks a lot for the explanation. I have another question in this regard.
Please why do we have to do spin-polarized calculation for O2 (or for non-closed shell elements) as mentioned in the FAQ page under  Calculations of cohesive or formation energies?

Thanks very much for your time.

Kind regards.

Lawal 




 

    On Monday, April 23, 2018, 1:10:32 PM GMT+8, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:  
 
 Without SO: You can either use runafm (if you can figure out the correct 
symmetry operation which transforms spin-up into spin-dn atoms) OR 
runsp_lapw (takes twice as much cpu time, but is "simpler").

With SO you must use runsp. runafm does not support spin-orbit.


Am 20.04.2018 um 13:24 schrieb Lawal Mohammed:
> Dear respected Developers and Users,
> 
> I am trying to understand how to do AFM calculations with SO. I read 
> section 4.5.4 of the UG and check some threads in the wien list.
> 
> The way I understand it, one can choose either of the two options.
> 
> 1-run runsp_lapw and then do scf with SO
> 
> OR
> 
> 2-runafm_lapw and then do SO
> 
> I may probably be wrong. I want to test run with Fe2O3.
> 
> Any advice is highly appreciated.
> 
> Regards
> 
> */Lawal
> /*
> 
> 
> 
> 
> 
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