hi, Wizard ,what do you mean "I still think DensityMatrix is better, if you can get it to work... " Is there anything to do when using DensityMatrix ? i still have a problem ,when i do non-spin polarized calculation , can i use ElectrodeConstraints.RealSpaceDensity unlike what you say "So, instead of having coordinates like
z=0 Ang
z=1 Ang
z=2 Ang
in a 3 Ang cell, one should use 0.5, 1.5, and 2.5 Ang."
I'm looking forward to your reply very soon. thank you very much