UT theoretical chemistry code forum

I add the core charge to analysis again, the ACF data is :

# X Y Z CHARGE MIN DIST
----------------------------------------------------------------
1 6.8107 7.9761 13.9508 2.8741 0.2951
2 7.9403 7.9533 14.1187 7.1259 0.6892 ...

Thanks!

You mean that the only method to solve this error is using PAW ( not US-PP), isn't it?

I will try it.

First, I do a calculation on the CO moleucle based on US-PP (GGA91) using the VASP code. And then I use the bader analysis to get the charge distribution on C and O atoms. The ACF file is as follow:

# X Y Z CHARGE MIN DIST
----------------------------------------------------------------
1 6 ...