[Wien] optimize for cubic materials
Natalie Holzwarth
natalie at wfu.edu
Wed Jul 30 15:25:39 CEST 2003
I happened to run the optimize program for a simple bcc material and
noticed that the structure files were created with lattice constants
scaled by [(percent)*(#atoms in cubic cell)]^(1/3). One way to fix this
is if a=b=c, scale the lattice constants by (percent)^(1/3) or perhaps
just print out a warning to check the case.struct files by hand??? Of
course, this is not a very big problem. Thanks, NAWH
N. A. W. Holzwarth email: natalie at wfu.edu
Department of Physics www: http://www.wfu.edu/~natalie
Wake Forest University voice: 336-758-5510
Winston-Salem, NC 27109-7507 fax: 336-758-6142
U. S. A.
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