[Wien] Query regarding MAE calculations

[david yang]

Dear WIEN2k users,

I am beginner to WIEN2k in terms of magnetic calculations and in
particular  I am interested in a accurate calculation of Magnetocrystalline
anisotropy for rare earth based systems, and trying to reproduce the
published data for SmCo$_5$.

In the learning process I have a couple of doubts which I want to clear
before moving forward:

The current workflow of my calculations is as following:

1. Relax the internal coordinates within a spin polarized calculation

2. Take the relaxed geometry and turn on the spinorbit coupling with M
direction inplane and out-of-lane direction. Here since for M along
in-plane direction the system has lowest symmetry (when comparing with M
along out-of-plane) I proceed further with that structure. *Is this a
correct procedure?  Or should I always choose p1 symmetry while performing
such calculations? *

*Once the in plane calculation is done can I simply change the direction of
M in case.inso file to out-of-plane and get the total energy. Or do I need
to perform a calculation with M along out-of-plane direction from scratch
in a separate directory?*

3. Next I add the Hubbard U on Sm , and run a GGA+SOC+U type calculation.
Here my doubt is does the order of introducing SOC and U matter?
Does the calculations where (a) U was added after SOC calculation (b) first
adding U then SOC on top of it , and (c) simultaneous addition of U and SOC
will yield the same result?

Perhaps I should do these tests on my own but the at this time due to
resource crunch I am unable to perform these test. Hence I though of
knowing the expert views on this.

Your insights on this will be very useful.


Thanks
David
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