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@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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@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
