Input File
The file is written in free format. Each line starts with a keyword and a list of values. Whatever line starting with "!" or "#" (without quotes) in the first column are considered as a comment.
The minimum input for running the program is constituted by three lines with the keywords TITLE, SPGR (or GEN) and KVEC. The keywords are case sensitive, so only upper-case keywords are allowed.
An example of minimal input file for BasIReps is:
TITLE Minimum content of *.smb file
SPGR P n m a
KVEC 0.5000 0.0000 0.0000 X
Another examples is:
TITLE Minimum content of *.smb file
GEN x+1/2,y,-z ; x,-y,z ; -x,-y,-z
KVEC 0.0000 0.2500 0.0000 U
FullProf Suite 2010