Recent content by starvis

The other thing you can try is to fix the distance between both hydrogen atoms.

Did you check your units ? Try to calculate the pot. energy without charges and see what you get.

Thank you so much for your constructive reply: 0. I am using LCAO with Gaussian basis set solving KS equations in self consistent manner. 1. I have not calculated it yet, just finished Cr. The terms are calculated using functionals. 2.Have not check it yet, thank you so much I will...

Instead of asking this question I would prefer some help. If you are not able to give reasonable suggestions please do not bother, learn and study more.

Can someone tell me where possible cause of the problem ? I am using home made code where LCAO (using LDA and GGA) implemented for calculation of electronic structure. Calculating structure for Cr (BCC) gives 1 Ang off the potential minimum (3.6 A should be 2.88 A). I checked k point mesh...