Regarding compatibility of magnetic materials with Wannier tools

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- 2020-08-05 at 2:16 AM #1130
  
  Appalakondaiah Samudrala
  Participant
  
  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
- 2020-08-10 at 10:34 AM #1131
  
  Brook
  Keymaster
  
  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.
- 2020-08-10 at 10:55 AM #1132
  
  Appalakondaiah Samudrala
  Participant
  
  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
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