[Wien] Including split-positions into the struct-file?
Michael Frotscher
frotscher at chemie.uni-hamburg.de
Wed Oct 8 15:18:16 CEST 2003
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Hello, Wien-ML
I found the reason I had so much trouble with my CuB23-structfile: all of the
copper positions and some of the boron ones are split-positions, i.e., they
only occur in every other cell. I do have the allocation values.
Is there a way to include those positions into the Wien-structfile short of
constructing a gigantic supercell?
Sincerely,
- --
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.2.2-rc1-SuSE (GNU/Linux)
iD8DBQE/hA6Y/f+kgY+d9bQRAt+2AJwKhYsEX4qoQYpvFrKs79VatRMAxwCfS/uS
d56PXLQGJqy9sO+iTMrhY7E=
=Oeex
-----END PGP SIGNATURE-----
More information about the Wien
mailing list