Nan AO

Hello Kay Thank you for your suggestion! I wil try to add socscf in my file. Best wishes! Nan

Hello. I am dealing with the magntoctystalline anisotropy with elk. For the first method, I am using subtracting total energy of models including magnetic moment in x and z directions, you can find the input file as : tasks 0 xctype 20 stype 1 spinpol .true. spinorb .true. fsmtype -2 taufsm 0.01 bfieldc 0.01 0.0 0.0 mommtfix 1 1 4 0 0 1 2 4 0 0 1 3 4 0 0 1 4 4 0 0 1 5 4 0 0 1 6 4 0 0 1 7 4 0 0 1 8 4 0 0 1 9 4 0 0 1 10 4 0 0 1 11 4 0 0 1 12 4 0 0 1 13 4 0 0 1 14 4 0 0 1 15 4 0 0 1 16 4 0 0 epspot...