mirror of https://gitlab.com/QEF/q-e.git
31 lines
1.1 KiB
Plaintext
31 lines
1.1 KiB
Plaintext
This example shows how to use the auxiliary tool merge_wann.x to
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merge the results of a block wannierizations into a unique one and
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then run a kcw calculaton for GaAs. This is needed in case we do
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not want the Wannierization to mix KS states too far in energy.
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1) run a standard scf and nscf calculation at PBE level on a regular 2x2x2 mesh.
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The regular mesh is needed by Wannier90.
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input=GaAs.(n)scf.in, output=GaAs.(n)scf.out
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2) perform a separate wannierization for the occupied manifold.
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Using exclude_bands we perform 3 different wannierzations
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results in ./wann_*block
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3) use the merge_wann.x tool to merge the U matrices (and centers) in
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unique U (and centres) file
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4) prepare the KCW calculation
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input=kc.w2ki output=kc.w2ko
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5) calculate, interpolate and diagonalize the KI Hamiltonian
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input=kc.khi, output=kc.kho
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The band structure is in GaAs.kcw_bands.dat.
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NB: this is a miningless calculation as
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i) we use nspin = 1
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ii) the screening coefficients are set to 1
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NB2: run_example_1block perform a standard procedure, i.e.
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without the block wannierization. This is for reference
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