Regarding compatibility of magnetic materials with Wannier tools

[Appalakondaiah Samudrala]

Dear all,

I would like to know the possibility of wannier tools for ferromagnetic ground state materials. Is it possible ??

If so, my system is Ferromagnetic ground state and I have  ISPIN =2, MAGMOM, LSORBIT = .TRUE. in generating wannier90_hr.dat. My DFT and wannier band structures well-matched together and my occupied states are 40.

After running the wannier tools, I am facing a problem with the below error.

sum(Origin_cell%nprojs), num_wann, num_wann/2
22 52 26
ERROR: Maybe the SOC tags in the SYSTEM is wrongly set

Kindly suggest me the possible solution

regards

Kondaiah

 

 

 

[Brook]

Yes,  WannierTools can deal with ferromagnetic ground state materials.

From your error message, it seems that there are not enough projectors specified in the PROJECTIONS section. At least, you should specify 26 projectors in total.

At the same time, please set SOC=1 in the SYSTEM namelist.  Since there are spin up and spin down components in the Wannier90_hr.dat.

[Appalakondaiah Samudrala]

Dear Prof. Wu,

Thank you very much for your reply.

I got my mistake (it’s in the number of projections ) and it’s working.

If possible, can you please suggest me any manual or book for understanding the input description for surface details.

Regards

Kondaiah

 

[Author]

Posts