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Hello,

where can I find the value of the augmentation radius in the POTCAR, and in which unit is it written there?

Can someone please give me answer? There are several numbers written in the POTCAR. Which one gives me the cutoff-radius of the potential and what is the unit? I am doing MD simulations for dense systems, and I would like to know how close the ions can get without overlap of the augmentation spheres, which may cause errors.

the radius of the augmentation sphere is RMAX, it is read from POTCAR (line after "PAW radial sets")

Thank you for your answer. Is it the second number in that line? And in which unit is the value given?

yes, the second number. sorry, the unit of lengths VASP uses throughout is Ã…, I forgot to write that....

Thank you very much!
Looking at the numbers, I see that the augmentation radius is e.g. for hydrogen larger than half the atomic distance in an H2 molecule. I thought that one should avoid an overlap of the augmentation radius, but it seems I am wrong.
When I perform MD simulations of a very very dense system, VASP gives me a warning that the atoms are too close. Please, can you tell me, from which physical parameter you decide when the atoms are too close?
<span class='smallblacktext'>[ Edited Mon Jul 02 2007, 02:51PM ]</span>