ABINIT Discussion Forums

doping changes the symmetry of space group #161 to #146


When I make a calculation convergence of energy with a structure R3c # 161, the structure is maintained and does not affect to my calculations, but when add a doping whatever it is, the space group automatically switches to SPGROUP = 143 P3 (= C3 ^ 1).
I want to keep the space group #161,regardless the doping, someone could help me?

regards

Dear Espiridion,

With doping you are changing the symmetry of the structure (the original atom is replaced by the dopant). So, naturally, the space group changes.

If you already knew that, maybe you could "hack" abinit or some parts of it to keep the symmetry. But some of the elders will know better about this than me.

Also, while you are at it, don't forget to converge the super cell size.

Best regards,

Igor

thanks Igor
right now I am using nsym = 1 and individually fits the value of spin.
regards

Dear abinit user's,
can i get an example of tetragonal structure I4/mcm SG 140 please