Berry phase calculation
Posted: Mon Jan 12, 2009 9:54 pm
I used Berry phase calculations to calculate polarization of ferromagnetic state CuFeO2. I got different polarization depend on the setting of KPOINTS and NPPSTR. I tried NPPSTR=5, 6 , 7, 8, 9, 10, 11, 12, 13, 14, but the result still can not converge. Does anyone has encountered the same problem?
I would appreciate any recommendations you could give me.
I would appreciate any recommendations you could give me.