[Wien] [Wien2k Users] Structure Generation of Solid Solution in Wien2k

2010-01-09 Thread Ghosh SUDDHASATTWA
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

[Wien] [Wien2k Users] Structure Generation of Solid Solution in Wien2k

2010-01-09 Thread Rocquefelte
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

[Wien] [Wien2k Users] Structure Generation of Solid Solution in Wien2k

2009-12-22 Thread Ghosh SUDDHASATTWA
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

[Wien] [Wien2k Users] Structure Generation of Solid Solution in Wien2k

2009-12-22 Thread Laurence Marks
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