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

[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