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

[Anup Shakya]

 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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