[Wien] Qestion about DOS results

[shaymlal dayananda]

Dear Prof. Peter
Sorry for the unclear explanation about magnetic moment. I have two types of atoms (1,2 atoms are of type-1   and 3,4,5,6,7 are of type-2).
I started the calculation giving atom1-UP, atom2-UP and 3,4,5,6,7 are non magnetic. I have applied hubbard-U to the f-shell of 1,2 atoms. 

at the end of the calculation I received the moment as given in the previous email. I want to note that there are multiplicity for the atoms 2, 4,6 and 7. So actual number of atoms in the system is 11 as below

Atoms  1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7
Thank you, I will follow the exercise example for DOS .
Shayam  
 

    On Sunday, December 9, 2018 3:19 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
 

 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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