ABINIT Discussion Forums

Hello,
thankyou verry much becase of previous answer,now i run my job but i have problem with space group,for example my materrial is BiFeo3 and it is rhombohedral with R3c space group but when i run my jog to calculate ground state there is space group p1 in my out file,please help me.what i have to do?
thankyou verry much.

Hello Mina,

The most obvious reason is that the symmetry finder within Abinit didn't find the symmetries. Without knowing how you defined your atomic system, it is rather hard to tell you why. I suggest to read the documentation of the nsym variable. If you leave it to the default value, all the atomic coordinates have to be specified with a high accuracy.

Kind regards,

Alain