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
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
>
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
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