[Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

[Peter Blaha]

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.)
> 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------