[Wien] question about elastic constants

[Peter Blaha]

>         I want to know whether wien2k can calculate elastic constants for supercell, i.e. (2*2*2 fcc Ni)

WIEN2k can in principle calculate elastic constants for any material.

However:

The modul  "ELAST"  can calculate elastic constants "automatically" for
cubic crystals, i.e. C11, C12 and C44

If you have other symmetry and need other elestic constants, you have to
work out the corresponding distortions yourself (there are many
publications out on this topic), create the distorted structure and make
some E-tot fit to derive the corresponding elastic constant.

Regards
                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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