Do you think the structure you generated is a "statistical" occupation ???
You need to generate bigger supercells (without a preferred direction as
in your trial structure) and bring some "randomness" into the
occupations. The smallest cell I would accept is a 2x2x2 supercell. And
you can try
Dear All,
I am doing calculations on a material Nd2PdSi3 which is of AlB2 hexagonal
structure (space group P6/mmm) with lattice constants a=b= 4.103 ang and c
= 4.204 ang. The positions of the atoms are as follows: R 1a site 0 0 0 and
Pd and Si statistically distributed on the 2d site 1/3 2/3 1
Thank you!
We will try it and report back!
Best regards,
Gary
Den fre 26 apr. 2019 kl 15:46 skrev Laurence Marks :
> Please test the following:
>
> After the lines in lapw2para (242-244 in my version
> if ($fermi == "EFG" ) then
>goto qtl
> endif
>
> add
>
> if ($fermi == "ALM" ) then
>g
You can use a trick consisting to replace part of the magnetic atoms by
non-magnetic atoms (having similar radii).
For instance, Zinc for copper ... It works really nicely and a way to
check the consistency is to do the sum of the individual contributions
and see if you recover the total signa
Hi,
in order to determine contribution of individual atoms or groups of
atoms to MAE, you can try switching off the spin-orbit interaction for
some atoms (using the last line in the case.inso file).
In particular, one can switch off all but one atom and thus obtain the
single-ion contribution
Dear wien2k users,
I am dealing with magnetic anisotropy calculations in multilatered supercells.
From total energy an/or force theorem, I could calculate total MAE values. It
works quite well.
However, for deeper analysis of surface perpendicular anisotropy issues, I
would like to get layer an
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