hi all I want to optimize a supercell of graphene bilayer with 16 atoms. I choose ecut= 150 Ry , kpoints = 3*3*1, but i don't sure about it. I should converge these values before vc-relax? Can anyone help me?
Best regards sabike ghasemi phd student damghan university
_______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
