[Wien] Qestion about DOS results

[Peter Blaha]

Your sequence to calculate the DOS is completely wrong.

See comments below.

And your comments about the magnetic atoms are not consistent with the 
results of the :MMI.

It appears that atom 2 is magnetic, not atom 1 ??

Did you apply U for atoms 2 ???

Please try the NiO example from the workshop exercises to understand how 
to run GGA+U calculations.

Am 09.12.2018 um 13:36 schrieb shaymlal dayananda:
> Dear developers and users
> 
> I calculated the DOS for my system including spin polarization, hubbard 
> U and SOC. I expected to have a difference between the spin-UP-DOS and 
> spin-DN-DOS ( in literature they have a difference). But as in the 
> attached picture I am getting both are almost the same. Can you please 
> let me know whether I can accept this or not? My system is in FM 
> conditions and have 7 atoms with two types. Type 1 is magnetic, I 
> defined type1-atom1 > spin UP and type1-atom2> spin DN , during the 
> initialization.
> 
> Also next I ran "runsp_lapw -p  -so -orb -dm -i 140  -ec 0.00001 -cc 
> 0.0001"  and completed without any error.
> 
> Then for DOS, I followed the steps below and no errors it completed.
> 
> x lapw1 -up -orb -p                # remove -orb, you are double counting U
> x lapw1 -dn -orb -p                # remove -orb
> x lapwso -up -p -orb
> x lapw2 -qtl -so -up -p
> #Edited int file
> x tetra -up -so                   
> x lapw1 -dn -orb -p               # why would you run lapw1 again ??
> x lapw1 -up -orb -p               # don't do it
> x lapw2 -qtl -so -dn -p
> #edit int
> x tetra -dn -so
> 
> 
> Thank you very much
> 
> Shayam
> 
> 
> 
> 
> 
> 
> 
> 
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