[Wien] Do the fractional (x, y, z) of atoms change after applying strains when calculating the elastic constants?
Jian Zhu
wien2kemail at gmail.com
Fri Nov 24 17:04:42 CET 2006
Hi, all users of wien2k,
When calculating the elastic constants of a solid state material, will
the fractional (x,y,z) of atoms change after applying strains? Taking the
cubic structure as an example, there are only three independent elastic
constants, C11, C12, and C44. Tetragonal distortion and rhombohedral one as
well as structural optimization are used to calculate the three elastic
constants. I want to know whether the fractional (x,y,z) of atoms will
change in the distorted unit cell. And how about the space group? If the
space group and the fractional (x,y,z) of atoms change, how to determine the
space group and the fractional (x,y,z) of atoms of the distorted unit cell?
I know the wien2k can calculate the elastic constants of cubic structures
automatically, but I want to know the calculation process of elastic
constants and calculate the elastic constants of other non-cubic structures.
Thank you very much for your advice in advance.
Best regards.
Yours sincerely,
Jian
Zhu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20061124/db3d20aa/attachment.html
More information about the Wien
mailing list