[Re:11] how to calculate LMD energy

Posted on : April 01, 2017 (Sat) 09:10:24

by Administrator

Dear Karim,

The input for fmg

../data/KMnF3 1 2 3
../data/KMnF3_LMD 1 2 -2 3

is suitable. If you got ELMD<Eferro while you obtained ferromagnetic ground state, it simply means that the ferromagnetism is not the ground state. Maybe antiferromagnetic state is the real ground states.

KKR administrator