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
paw for covalent molecules?
Re: paw for covalent molecules?
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.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Re: paw for covalent molecules?
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
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