how to use append_cartesian?

lksbath

Hi all,

I'd like to know how the append_cartesian macro works and when using it, if it must be used alongside append_fractional and in_str_format? I have written the macros in my inp file, in one line (is this correct?):

append_cartesian append_fractional in_str_format

The append_cartesian outputs a 3 x 4 matrix for each atom, the append_fractional outputs x y z coordinates for each atom and for in_str_format, nothing seems to have happened. Are the append_fractional coordinates my new cartesian coordinates?

Thanks,

Lucy