[Wien] DOS calculation for GGA+U+SO is still incorrect.

[Peter Blaha]

There was nothing "wrong" in wien2k_13 for default gga+u+so calculations.

As you can see when you look into the "updates" page in www.wien2k.at in 
wien2k_16 we added the "cross-term" between up and dn spin states 
(active only with SO) as the default behavior (while one had to activate 
this by an extra switch in wien2k_13, and the total energy contribution 
of this extra term had an error).

Obviously, this changed default can change the results in certain cases, 
but usually I would expect a small effect.

I'd consider this similar as the difference of using an "effective U" 
(J=0) or using U and J as two independent parameters. Calculations with 
U_eff or with  U - J (even when U_eff=U-J) will give slightly different 
results.

Am 17.05.2017 um 03:21 schrieb Guo-ping Zhang:
> Dear Peter,
>
> Thank you very much for your help!
>
> (Upon your request, I post this to the mailing list.)
>
> Your suggestion (when running DOS for +U calculation I have to use x
> lapw2 -qtl -p -up/dn -orb -so, followed by x tera -up/dn) solved my
> problem.
>
> I have two followup questions.
>
> (1) Are GGA+U+SO results in Wien2k_13 trustworth?  Or just the
> calculation for DOS is incorrect, not the actual results such as spin
> moment, optical properties, total energies?
>
> I noticed that although Wien2k_13 (I am using) and Wien2k_16 give the
> same peak position (energy) for 4F states, the shapes of DOS differ.
>
> 5D states are not affected by this since U is affed to 4F only, as
> expected.
>
>
> (2) I did notice a strange behavior with +U calculation.
>
> Using Wien2k_13, after the second iteration, the output on the
> terminal looks like this (suppose that I have three nodes)
>
>  ORB   END
>  ORB   END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
> ... ...
>
>
> But with Wien2k_16, I have
>
>  ORB   END
>  ORB   END
>  ORB   END <----one extra
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
> ... ...
>
> Therefore, Wien2k_13 version misses one iteration over the orbital
> part.
>
> Should I be concerned about this difference?
>
>
> Thank you very much once again!
>
> Best regards,
>
> Guoping
>
>
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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