Forums Questions or bug reports Can WANNIERTOOLS unfold stripe-AFM unit cell

Viewing 0 reply threads
  • Author
    • #1379


      Dear developers and users,
      I am trying to unfold the band-structure using WANNIERTOOLS and Quantum espresso.
      I have so far tried with the attached input file but got all A(k,w) values equal to zero. I have some confusions regarding projectors and commensurability of two unit cells (primitive and supercell).
      The stripe-AFM supercell consists of 52 atoms (out of 52, 16 are Fe atoms) making stripe pattern along the Fe square plane. 26 Fe atoms are up and 26 down labelled by Fe1 and Fe2. Two wannier hr.dat files for up and down spin component are generated which give almost exact DFT band structure. Total 16*5 projectors (five d-orbitals for each Fe atom) are specified for folded supercell whereas 13 atoms (out of which 4 are Fe atoms) are in primitive unit cell. I am not sure what i am doing wrong in file, is it the case that WANNIERTOOLS only unfold for the doped scenario.
      Input wannier and wanniertools files are attached.
      Thank you for your time.

Viewing 0 reply threads

You must be logged in to reply to this topic.

Visiting: 2,526 views