4
$\begingroup$

I would like to pick this problem from my previous post See link. I am clear about how to define antiferromagnetism in QE. Here I am with another issue.

I am confused with ferrimagnetism with Quantum Espresso (QE). Considering the same input file (mentioned below as well) from link 1, I would like to know the difference between ferrimagnetism and antiferromagnetism in the QE input file.

From the QE input file See link, I see this is the same as antiferromagnetic.

      &CONTROL
      calculation = 'scf'
      etot_conv_thr =   1.0000000000d-04
      forc_conv_thr =   1.0000000000d-04
      outdir = './tmp/'
      prefix = 'pwscf'
      pseudo_dir = './'
      tprnfor = .true.
      tstress = .true.
      verbosity = 'high'
    /
    &SYSTEM
      degauss =   1.4699723600d-02
      ecutrho =   3.6000000000d+02
      ecutwfc =   4.5000000000d+01
      ibrav = 0
      nat = 12
      nosym = .false.
      ntyp = 2
      occupations = 'smearing'
      smearing = 'cold'
    /
    &ELECTRONS
      conv_thr =   1.0000000000d-09
      electron_maxstep = 100
      mixing_beta =   3.0000000000d-01
    /
    ATOMIC_SPECIES
    Ta       ta_pbe_v1.4.uspp.F.UPF
    Ni       ni_pbe_v1.4.uspp.F.UPF
    ATOMIC_POSITIONS crystal
   Ta            0.0000000000       0.0000000000       0.2500000000 
   Ta            0.0000000000       0.0000000000       0.7500000000 
   Ta            0.5000000000       0.5000000000       0.7500000000 
   Ta            0.5000000000       0.5000000000       0.2500000000 
    Ni           0.1677000000       0.6677000000       0.0000000000 
    Ni           0.3323000000       0.1677000000       0.0000000000 
    Ni           0.8323000000       0.3323000000       0.0000000000 
    Ni           0.6677000000       0.8323000000       0.0000000000 
    Ni           0.1677000000       0.3323000000       0.5000000000 
    Ni           0.6677000000       0.1677000000       0.5000000000 
    Ni           0.8323000000       0.6677000000       0.5000000000 
    Ni           0.3323000000       0.8323000000       0.5000000000 
    K_POINTS automatic
    7 7 8 0 0 0
    CELL_PARAMETERS angstrom
          4.9910000000       0.0000000000       0.0000000000
          0.0000000000       4.9910000000       0.0000000000
          0.0000000000       0.0000000000       4.2470000000
$\endgroup$
2
  • 1
    $\begingroup$ I don't see why this is a separate question. The difference between AF and Ferri is that net magnetization in the latter is non-zero. You need to define the spin orientation accordingly. If you're confused about how the magnetic arrangement should look like, please refer to literature for your system. I can't tell you about the arrangement without knowing what your system is (Is it a solid magnet? What is its stoichiometry..?) $\endgroup$
    – Xivi76
    Sep 14 at 19:50
  • $\begingroup$ Thanks, Sir, my structure is a bulk system with I4/mcm [140] space group. My reference structure is this one: https://materialsproject.org/materials/mp-2536/ but I want to study different structure with the same composition and same space group and for all these new structures, I need to study ferro, anti-Ferro and anti-ferrimagnetism. $\endgroup$
    – astha
    Sep 15 at 8:14

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