UT theoretical chemistry code forum

Many thanks for the quick reply.

Dear all, I have noticed that there is 'total charge' in OUTCAR, which is generally divided to charges on s p and d bands. Also, we can obtain the total electronic charge of an atom from Bader analysis. It seems that the two values are not correlated. What the difference of these two values? Can we ...

Many thanks for the response, I think I get a better understanding of this now!

Dear Graeme, Thanks a lot for the advice! Another question is that to the best of my knowledge, we can use the d band center value to evaluate the adsorption reactivity only if the total filling electron numbers are similar to each other, but if not, which one is more important, the filling electron...

Dear all, I have some questions about the two scripts of "dosanalyze.pl and doslplot.pl". First, when we use dosanalyze.pl to calculate the d band center, how can we choose the energy range? Is it right to choose the energy around the fermi energy, with the beginning and ending point locat...

Dear prof. Graeme Thank you very much for the quick reply. More details are given about my calculation and former descriptions to make it clarified as follows: For the first part, I still can't figure out whether my result is right or wrong. Now I have attached my INCAR , and the output files of ACF...

Dear all, I tried to use the Bader analysis via VASP to repeat the results of the given example (H2O gaussian cube）. I got the charge for H is 0.4254e, which does not agree with the value in the example (0.365e). Then I check the ACF.dat in the example and find the the X Y Z coordinate positions see...