[Re:01] (Fe8)(Fe14Ni2)O32 lmd calculation

Posted on : November 11, 2020 (Wed) 12:05:16

by Hitoshi GOMI

Hello Wakana,

I have successfully obtained the convergence of lmd Ni-doped magnetite with the following procedure.

1. ferromagnetic calculation without spin-orbit
2. preparation of the lmd initial potential from the ferromagnetic potential by using util/fmg
3. lmd calculation without spin-orbit
4. lmd with spin-orbit

Hitoshi GOMI