Dear Dr.Marks, Dr.Stefaan, and Wien2k users,
I have tried hard to solve the problem but I have unfortunately not been
able to solve it.
The only problem is that both A and B occupy the same 10 positions(10
different) and the structure cannot be generated using the StructGen module.
That for usin
I looked to all the mails concerning your question and I would like to
clarify some points:
First when you say that A and B occupy the same 10 positions. It means
that you have partial occupancies in the real structure, which exhibits
a symmetry controled by 2 levers (symetry constraints):
- the
Dear Wien2k users
[SuddhasattwaGhosh]
In case the crystal structure of solid solution A0.6B0.4 is available, where
A and B both occupy equivalent positions, is it possible to generate the
structure using StructGen in Wien2k.
How can mixed character of lattice points be handled in Wien2k?
Sudd
To make a solid solution like this you need to generate a supercell
and occupy 60% of the sites with "A", and 40% of the sites with "B".
The supercell needs to be "large enough" for this to represent an
effective random distribution, and you can probably find some
literature on how large this needs
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