idasilva
Dear all,
I would like to create an image of a difference Fourier map from neutron powder diffraction data, suitable for publication, and I found out that Topas can export a FCF format file, which should be suitable for using with ShelX.
Then, I have tried to calculate the map with ShelX, by loading both CIF and FCF files on Platon program, but there's something that doesn't work. I get neither any map nor any error message, so I don't know what I'm doing wrong...
Could anybody point me to some example of how to calculate the map using the FCF file exported by Topas? I would like to have a map file format which is compatible with some visualization software like Vesta, for example.
Thanks in advance,
Ivan
babaryk
Dear Ivan,
Simply add Out_FCF(file), specifying file_name.fcf, to your INP-file and run it in a launch mode.
Also look to the header, in particular, TA 3.0 leaves empty space for "data_" tag.
Best,
Artem