[Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K
Laurence Marks
L-marks at northwestern.edu
Thu Apr 19 15:56:01 CEST 2018
I will second and third Peter's comments about 4f. You also have to worry
about what direction is relevant for the SOC, and whether it should be a
statistical average.
We managed to get decent agreement with experiment in DOI:
10.1103/PhysRevMaterials.2.025001 . An unconventional approach, determining
the hybrid fraction for -eece that best fits the experimental atomic
positions, and treating the Hubbard +U as a spectroscopic correction for
the valence hole.
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Thu, Apr 19, 2018, 8:33 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> Of course using runsp or runsp_c you will get different solutions.
>
> The 4f systems are very difficult to describe and GGA but also GGA+U or
> hybrid-DFT are only crude approximations (another one would be to put a
> certain number of 4f electrons into the core ....).
>
> So we cannot get "THE correct solution", and not even a solution close
> to the correct one unambigously, but have to search for different
> solutions (eg. a magnetic one and a non-magnetic one) and then decide in
> a comparison with experiment, which one we should take.
>
> This sounds "horrible", but basically this is the status of DFT for 4f
> systems.
>
> On 04/19/2018 12:25 PM, Anup Shakya wrote:
> > Dear Prof. Blaha,
> >
> > Thank you very much for the reply.
> >
> > Yes I could see that the occupancy in spin up case is 3 and for spin
> > down is 3. After that as suggested by you I did
> > x lapwdm -up -so
> > and x lapwdm -dn -so
> >
> > Then I checked the case.scfdmup file and I could find the information
> > about the occupancy of f electrons in spin up as well as spin down which
> > is more clear than case.dmatup/dn file.
> >
> > :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M
> > 0.00000
> > :SPI001: SPIN MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M
> > 0.00000
> >
> > After that I performed runsp -orb -p as suggested in previous posts. But
> > since I wanted to perform non-magnetic calculations. So using this
> > command is fine or should I use runsp_c -orb -p??
> >
> > I performed runsp -orb -p and then afterwards checked the case.scfdmup
> > and case.scfdmdn files which have changed as shown below:
> >
> > case.scfdmup
> >
> > Density matrix UPUP block, real part. L= 3
> > 0.56681 0.00000 0.00000 0.00000 0.42473 0.00000 0.00000
> > 0.00000 0.00461 0.00000 0.00000 0.00000 -0.00185 0.00000
> > 0.00000 0.00000 0.32262 0.00000 0.00000 0.00000 0.42473
> > 0.00000 0.00000 0.00000 0.96033 0.00000 0.00000 0.00000
> > 0.42473 0.00000 0.00000 0.00000 0.32262 0.00000 0.00000
> > 0.00000 -0.00185 0.00000 0.00000 0.00000 0.00461 0.00000
> > 0.00000 0.00000 0.42473 0.00000 0.00000 0.00000 0.56681
> >
> > case.scfdmdn
> >
> > Density matrix UPUP block, real part. L= 3
> > 0.61086 0.00000 0.00000 0.00000 0.46143 0.00000 0.00000
> > 0.00000 0.00462 0.00000 0.00000 0.00000 -0.00193 0.00000
> > 0.00000 0.00000 0.35289 0.00000 0.00000 0.00000 0.46143
> > 0.00000 0.00000 0.00000 0.96012 0.00000 0.00000 0.00000
> > 0.46143 0.00000 0.00000 0.00000 0.35289 0.00000 0.00000
> > 0.00000 -0.00193 0.00000 0.00000 0.00000 0.00462 0.00000
> > 0.00000 0.00000 0.46143 0.00000 0.00000 0.00000 0.61086
> >
> > Now, since the occupancy has changed. What should I do? Any suggestions
> > would be of great help to me.
> >
> > Anup Pradhan Sakhya (Ph.D.)
> >
> >
> >
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> --
>
> P.Blaha
> --------------------------------------------------------------------------
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