mfisch
Hello
I would like to plot a fourier map, if possible in VESTA.
The macro Out_FCF does not work for this purpose, as I need not only F2Meas, F2Calc but
FMeas, Acalc and Bcalc.
I tried the following macro:
phase_out file append
load out_record out_fmt out_eqn
{
"\n%4.0f" = H;
"%4.0f" = K;
"%4.0f" = L;
"%12.4f" = Sqrt (Iobs_no_scale_pks) ;
"%12.4f" = Sqrt (Iobs_no_scale_pks_err) ;
"%12.4f" = ( A01 - B11 );
"%12.4f" = ( B01 + A11 );
}
Because, according to the Tech Ref, A01 - B11 = A, and B01 + A11 = B.
w/o anomalous dispersion, I assume it would be A = A01 and B = B01.
However, this does not work.
For a measurement of silicon, A and B are in the same order of magnitude as Iobs...
(the scale factor of Si is 0.001). Some of the calculated intensities (F2 = A2 + B2) are completely off.
For a measurement of LaB6, where the scale factor is smaller (10e-6), Fobs is also cempletely off (almost 0).
Where is the error, how can I scale Fobs to A and B?
What I actually want is a ShelX LIST 3 compatible FCF File.
Cheers
Martin