BASIR

This keyword should be followed by two words.


The first one can be AXIAL or POLAR and the second must be CEL if one wants the program to put all generated atoms within the reference unit cell (all fractional coordinates >= 0 and < 1.0). 


AXIAL is adequate for the analysis of magnetic structures, and POLAR is useful for studying phonons (normal vibration modes) or structural phase transitions.

FullProf Suite 2010