[Wien] Electron density at ruthenium nucleus

Supercell will NEVER reduce the unit cell parameters. Probably you did it already in your first Au calculations ! Did you optimize the volume ?? After optimize.job the struct file contains the lattice parameters from your last calculation! PS: I don_t know what you want to simulate, but a

[Wien] Electron density at ruthenium nucleus

Thanks very much for you help, I have made the changes that you suggested. In a related calculation, I created a supercell of a gold lattice and introduced a chromium atom in order to model chromium atoms in substitutional sites. I followed the guidelines in the users guide and everything in the

[Wien] Electron density at ruthenium nucleus

I checked your scf and struct files: a) Please use identical RMT for Ru for the 2 cases. Since RuO2 forces you to have r(Ru)=2.0), use it also for hcp-Ru. (I don't think the effect will be very large, but ...) b) You cannot do these calculations with just ONE k-point ! For metallic Ru you