[Wien] Qestion about DOS results

[Peter Blaha]

I don't know the details, but for me it seems very unlikely, that the 
calculations are ok with these moments .....


Am 09.12.2018 um 22:55 schrieb 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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