[Wien] on-site hybrid functionals

[Kateryna Foyevtsova]

Dear Wien2k team,

I am trying to apply the on-site hybrid functional method to treat the Tb
4f electrons in TbMn6Sn6, together with the SO coupling. I use

runsp_lapw -p -eece -so -ec 0.00001 -cc 0.0001

My case.ineece is this:

-12.0  1       Emin natom
1  1 3      index of atom, number of l, l
HYBR          HYBR / EECE
0.25          amount of exact exchange

I would like to have a hybrid solution with the following f-orbital
occupation matrices:

Density matrix UPUP block, real part.  L= 3
         0.98992  0.00000  0.00000  0.00000  0.00000  0.00000 -0.00047
         0.00000  0.99177  0.00000  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.99246  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.99251  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.99261  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.00000  0.99181  0.00000
        -0.00047  0.00000  0.00000  0.00000  0.00000  0.00000  0.99071
 Density matrix DNDN block, real part.  L= 3
         0.98393  0.00000  0.00000  0.00000  0.00000  0.00000  0.01313
         0.00000  0.00237  0.00000  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00251  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00303  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.00240  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.00000  0.00212  0.00000
         0.01313  0.00000  0.00000  0.00000  0.00000  0.00000  0.00201

I stabilize this solution in a separate calculation with fixed occupation
matrices run as

runsp_lapw -p -orb -so -ec 0.00001 -cc 0.0001

I start my hybrid (-eece) calculation from a converged fixed matrices
(-orbc) calculation.  The problem is that DNDN occupation matrix changes
dramatically in the very first iteration to this:
         0.49295  0.00000  0.00000  0.00000  0.00000  0.00000  0.01313
         0.00000  0.00223  0.00000  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00247  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00303  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.00247  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.00000  0.00223  0.00000
         0.01313  0.00000  0.00000  0.00000  0.00000  0.00000  0.49295

My mixing factor is small: 0.05 for the Pratt scheme.

I would appreciate your insights and suggestions.

Thank you,
Kateryna
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20260731/89fce29d/attachment.htm>