[Wien] equivalent atoms in elast

[Peter Blaha]

> I've  met  a  problem with elast program. The genetempl program, which
> should  make  template files for future work doesn't work when mult >1
> in struct-file and fails trying to read such init.struct. According to
> source file genetempl.f, it doesn't even recognize such option. Should
> I make all the atoms unequivalent by myself before running init_elast?
> That  looks  strange,  because  in  cubic  lattice  many  atoms may be
> equivalent.  I  understand, that tetragonal or rhombohedral strain can
> breake the symmetry, but this can be easy checked by nn and corrected,
> if necessary. Perhaps, source file needs to be updated.

ELAST is a "contributed" module. I guess it was developed just for
monoatomic solids (elements).

I guess you should probably make all atoms non-equivalent, then run
elast and eventually during further initialization they can become
equivalent again.
Alternatively it would be nice if somebody changes the source code and
fixes this problem.

Sorry for the inconvenience.

                                      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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