As you wrote, the position Pb/Rb (8k) is an averaged postion of mixed Pb
and Rb occupation due to disorder.
In a simulation, you cannot have "mixed positions (or high symmetry, but
you must lower the symmetry.
To create such a structure, enter all position as usually, but for the
mixed Pb/Rb 8k position, just enter it as pure Pb position.
After this, of course your stoichiometry is wrong. So you must split
this position into 2, and occupy the proper number of positions with Rb
instead of Pb. Select the specific Rb positions as "randomly" as
possible, i.e. make sure they are not "clustered" on one side of the
cell, or do not form a single layer, ...
nn, sgroup and symmetry will find the proper equivalency and of course
the resulting space group will be different from the random experimental
structure.
PS: Eventually you even need a supercell to make an even better "random
structure".
Am 30.01.2021 um 17:10 schrieb Subhasis Panda:
Dear experts,
I was trying to generate the structure for Rb6Pb5Cl16. It consists of
atoms (multiplicity wyckoff letter) Rb1 (4h), Rb2 (4g), Rb3 (2a), Pb1
(4e), Pb/Rb (8k), Cl1 (16l), Cl2 (8j), Cl3 (4g), Cl4 (4f) and space
group is P4/mbm. If I generate this structure with this information I am
getting Rb10Pb12Cl32. I have tried to split the Pb/Rb (8k) into Pb (6
no) and Rb (2 no), found that nn generates a new struct file and space
group changes to c2/m. I am not understanding where I am wrong. Looking
forward for some help.
Thank you in advance.
--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
