Fourier Map error

harrygodfrey

Has anyone ever seen this error?

"Calculating Fourier map
Minimum d-observed 0.65301
Ewald sphere d 0.65301
Minimum d 0.65301
Nh 64 min/max 0 23
Nk 64 min/max -23 23
Nl 64 min/max -18 18
Grid dx 0.2426
Grid dy 0.2426
Grid dz 0.1917
Error in get_a_b_for_phi_3"

I only get it when I try and calculate a fourier map, the rest of the script works without the command and have never seen it before. I tried it with a different scan file and there was no problem.

alancoelho

Hi Harry

Can you send me the INP and data file please and I will see what is happening
cheers
alan

dinahaines

The main information on this kind of maps is the correctness of your model. It means if your model is not complete, you will see a lot of density in one section of the model, which indicates that some atom is missing. The difference Fourier maps may also serves as a figure of merit, on which the residual electron density must be as low as possible
Regards,
Dina Haines
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alancoelho

Hi Harry

I have found the problem; there was a bug that affects around 6 space groups and a fix has been done for Version 6. I will update all Version 6 users with a fix.

If you don’t have version 6 then the work around it to convert the structure to P1 using

str
...
append_fractional in_str_format.

And then use the P1 structure to generate map
cheers
alan