[Wien] Spin-polarized and spin-orbit

[Lukasz Plucinski]

Dear Robert, Gerhard and Prof. Blaha,

Thank you for your comments. Errors were result of my misunderstanding.

I finally got reasonable result. I run spin-polarized without SO first. 
I made sure this result is ok (did band-structure calc.), then I run 
initso_lapw. And then I run x lapwso -band -up only once. I didn't even 
try spaghetti, but I looked directly into case.energysoup. Resulting 
bands look reasonable, there are both spin-up and spin-down bands with 
small, but clear splits. The size and character of these splits look as 
they should.

Do you think that running x lapwso -band -up only once, and only during 
bandstructure calculation is good enough ? Or should I really run entire 
cycle of iterations with sp and SO with k-points all over the BZ ?
Should I use LSDA, or maybe GGA is in principle better ?

Also I am using approx. 1 year old version of the code. I am going to 
update soon.

Lukasz



Peter Blaha wrote:
>> I still cannot produce what I need. After creating case.klist_band -- 
>> should I run (exactly):
>>
>>  x lapw1 -band -up
>>  x lapw1 -band -dn
>> x lapwso -band -up
>> x lapw2 -band -so -qtl -up
>> x lapw2 -band -so -qtl -dn
>> x spaghetti -so -up
>> x spaghetti -so -dn
>>
>> This does not work, and at the moment x spaghetti -so -up gives an error.
>>     
>
> What is "does not work ????!!!"   You could provide some error message.
>
> So I can only guess: You still have an old case.irrepup/dn file from a non-so
> run ?   remove any case.irrepup/dn files.
>
> X spaghetti -so -up   or   -dn gives the "same" bandstructure, only the
> "fat-band" representation will be different, since up and dn-spin projections
> are different.
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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