How to resume AFM calculations and FM + hybrid potential

 

Lizard - 2019-11-19

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

 

• • 
    

mfechner - 2019-11-20

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

 

 

https://sourceforge.net/p/elk/discussion/897820/thread/3ce02e6bfd/