ABINIT Discussion Forums

Hi, there,

The other day I was optimizing O2 molecule with paw and the log file returned error message, since the 2 O atoms overlap was bigger than allowed. To my understanding, this issue should alway pops up, because for covalent molecules, the bond lengths will be always so small, resulting in big overlap. Therefore, paw will be NOT usable?!
Any insights will be greatly appreciate in advance.

rundong

No, PAW is still usable, but you may have to generate a PAW data set for oxygen with a small enough cut-off radius. We have a nice tutorial posted for how to make PAW data sets, you could start there.

Prof Zwanziger,

Thank you very much for the insight. You saved my life! Although I did notice that the oxygen paw was usable, I got a lot of warnings. And yes I downloaded the the code on how to generate paw for ABINIT; however, I am not confident that I can produce as good paws as you did. I have used your copper paw with satisfactory result: the lattice constant was within 1% error compared with experimental one.
This post solved my problem.

Regards,
rundong