| Re: Spin-orbit interaction and electron structure in NCDFT ( No.1 )|
- Date: 2018/01/07 07:48
- Name: Daniil
Any information or advices about this case?
| Re: Spin-orbit interaction and electron structure in NCDFT ( No.2 )|
- Date: 2018/01/08 13:36
- Name: Chi-Cheng Lee <firstname.lastname@example.org>
- Hi Daniil,
From a user's point of view, I guess the default energy cutoff is too small to give a noticeable
distorted charge density from the cubic one. The charge density could also not converge very well.
This might not be due to the difference between openmx and turbomole.
Could you try to add the following parameter?
and also try to change 200 to 300, 400, or 500 to see if there is any difference in the spin density?
For me, I would also add
10 0 0
0 10 0
0 0 10
to specify the unit cell size and I will also set k point to 1 1 1, such as
scf.Kgrid 1 1 1
to save time.
| Re: Spin-orbit interaction and electron structure in NCDFT ( No.3 )|
- Date: 2018/01/08 14:43
- Name: T. Ozaki
I checked "nb.out" and "nb.sden.cube" stored in "openmx-so", and found that
the charge distribution deviates from the cubic one. It can be seen that the Mulliken
populations violate the cubic symmetry. In addition to this, if you carefully look at
isosurface of the cube file, the distribution looks like tetragonal rather than cubic,
while "nb.sden.cube" stored in "openmx-noso" remains cubic.
Also, please be careful that there is freedom in the distribution due to degeneracy
of the spin-orbit states, which may cause the difference between OpenMX and TURBOMOLE.
| Re: Spin-orbit interaction and electron structure in NCDFT ( No.4 )|
- Date: 2018/01/16 04:52
- Name: Daniil
- Thank you for answers.
I tried to increase scf.energycutoff, but with only small, if any, effect. Yes, under close study cube files are slightly distorted from cubic symmetry, but much less than in turbomole case.
As for LJ-distribution:
Correct me, if I am wrong, but in first order, SO interaction is proportional to l*s, so that degeneracy between j=l±s states should disappear.
Thus, electrons must redistribute, which can be seen in case of Turbomole calculations: initial non-so distribution is 1.6:2.4 = 4:6, where 4 and 6 are total numbers of j=1.5 and j=2.5 states for D-shell, while under SO interaction j=1.5 states become lower by energy and their total occupation increases to 1.74.