mirror of https://gitlab.com/QEF/q-e.git
24 lines
868 B
Plaintext
24 lines
868 B
Plaintext
This example shows how to use the KCW code to compute the band structure
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of bulk ferromagnetic CrI3.
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NB: the calculation is unconverged
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1) run a standard scf calculation at LDA level on a regular 2x2x2 mesh.
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The regular mesh is needed by Wannier90. Ideally you can run scf with
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symmetry and then a nscf calculation on a regular grid.
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input=cri3.scf.in, output=cri3.scf.out
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For each spin channel:
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2) perform a separate wannierization for the different blocks of bands
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results in SPIN-*/wann_block*
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3) prepare the KCW calculation
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input=cri3.kcw-wann2kcw.in, output=cri3.kcw-wann2kcw.out
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4) Use a screening coefficient equal to 1/epsilon_infinity for all the
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Wannier functions.
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5) calculate, interpolate and diagonalize the KI Hamiltonian
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input=cri3.kcw-ham.in, output=cri3.kcw-ham.out
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The CrI3 band structure is in cri3.kcw_bands.dat.
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