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