[Wien] equivalent atoms in elast

Victor Shaposhnikov victor at fis.ua.pt
Sun Sep 28 11:39:09 CEST 2003


Dear WIEN users,

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.

Best regards,
Victor Shaposhnikov




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