mirror of https://gitlab.com/QEF/q-e.git
22 lines
828 B
Plaintext
22 lines
828 B
Plaintext
This example shows how to use the KCW code to compute the band structure
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of FCC Silicon. This requires few steps:
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1) run a standard scf calculation at PBE 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=Si.scf.in, output=Si.scf.out
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2) perform a separate wannierization for the occupied and empty manifold
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results in ./wann_occ and ./wann_emp, respectively
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3) prepare the KCW calculation
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input=Si.kcw-wann2kcw.in, output=Si.kcw-wann2kcw.out
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4) calculate the screening coefficients
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input=Si.kcw-screen.in, output=Si.kcw-screen.out
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5) calculate, interpolate and diagonalize the KI Hamiltonian
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input=Si.kcw-ham.in, output=Si.kcw-ham.out
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The Si band structure is in Si.kcw_bands.dat.
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