ABINIT Discussion Forums

Matthieu, Thanks, I got it. SteveZ What you see is normal: the oxygens have taken all the valence electrons, and none are left on the Cu. The atom is there, but bare. You might have to consider a pseudopotential with semicore states for Cu, as they are exposed and may be un-atomic-like in Cu2O... Th...

Hi Everyone, I am calculating the band structure of Cu2O. I use the input variables, acell, spgroup, xred to define the unit cell of Cu2O. Everything is fine. However, when I draw the density figure, Cu atom is lost. In the output file, six atoms are all present. It is in agreement with the Cu2O str...