[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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