UT theoretical chemistry code forum

Dear Sir
Thank you very much. It worked out!!

Dear Sir
I got it. Thank you very much. I am interested in the very small change in the atomic charge so I wanted to make sure my understanding is correct. Typically, the change of atomic charge in the order of 0.01. To test my understanding, I have created water molecule in (12A,12A,12A) unit cell ...

Dear Sir
I have looked at Atomic volume calculated with Bader Charge analysis and Voronoi analysis using vasp. Atomic volume of individual atoms in water is approximately 100~400 for Oxygen atom in Voronoi but Bader charge analysis volume is about 50 or less than 50 for same oxygen. This is using ...

Dear Sir
So I assume there is no individual atomic scaling is used. Thank you very much for the quick reply.

Is there a specific reference for Voronoi analysis used in this code? Thank you very much.