UT theoretical chemistry code forum

Thank you for your reply Prof Graeme. So how can I calculate the ionic radii? I have included a study (attached) where they have calculated it from Bader analysis (e.g. Page 4, last paragraph, line 4-5).

thank you again

Hi again,

I have another question. My apologies for bothering you again. We can get the ionic radii as the shyortest distance of an atom to its Bader boundary. Does the MIN DIST in the ACF.dat represent the ionic radii? If so, my results for NaF are not right. I have tried 90*90*90 and 60*60*60 FFT ...

Hi Toshi_shingu,

Thank you for providing the modified den2cube, the results look good now. Here are my results for NaCl, it looks similar to that of Prof Graeme. Thanks once again.
# X Y Z CHARGE MIN DIST ATOMIC VOL ...

Thank you very much for your quick reply. I tried using the check2xsf script to convert the castep.check to .cube as an alternative to the den2cube that I had last to check whether there is a problem with the conversion script. My results are still not correct. I have attached a copy of .cube from ...

Hi,

I am new to this and may be doing something wrong,
I tried to start with the NaCl example in the site and my results are not right.
I have attached the castep .denfmt and the den2cube .cube file.
Here are my resultsfrom the ACF.dat:
# X Y Z CHARGE MIN DIST ATOMIC VOL ...