1) How to resume AFM calculation? I try to use low value either of bfcmt or bfieldc with reducebf but it does not work. The same, when I want to do calculations using finer k-mesh for FS, magnetic moments disapear on magnetic atoms.
2) Do Hybrid functional calculations work using libxc with magnetism?
thank you!
Lizard
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hi All,
1) How to resume AFM calculation? I try to use low value either of bfcmt or bfieldc with reducebf but it does not work. The same, when I want to do calculations using finer k-mesh for FS, magnetic moments disapear on magnetic atoms.
2) Do Hybrid functional calculations work using libxc with magnetism?
thank you!
Lizard
Dear Lizard,
probably you set the field during the restart on each atom to low.
So if it is <=1E-6 elk will not recognize it and set it to zero instead, So there are two options
either set
epslat
1E-8
which lower the level of elk recognizing small number or use a larger field
and than set
reducebf
0.1
so the field is faded out quickly. I prefer the former but both should give the same result.
best
Michael