mirror of https://gitlab.com/QEF/q-e.git
65 lines
2.3 KiB
Plaintext
65 lines
2.3 KiB
Plaintext
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This example shows how to use pw.x and band_interpolation.x
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to calculate the band structure of Silicon using PBE and
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hybrid PBE0 functional.
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pwscf.xml files are compressed (as filexml.tar.gz) in each folder
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in pbe_reference_bands/ the reference PBE bands have been computed with
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${QE}/PW/src/pw.x < pbe.scf.in > log.pbe.scf.in
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${QE}/PW/src/pw.x < pbe.nscf.in > log.pbe.nscf.in
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${QE}/PW/src/pw.x < pbe.bands.in > log.pbe.bands.in
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${QE}/PP/src/bands.x < pbe.pp.in > log.pbe.pp.in
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and the plottable PBE band structure is in pbe.bands.dat.gnu
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in pbe_fourier/ the interpolated PBE band structure has been computed
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by performing a simple SCF
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${QE}/PW/src/pw.x < pbe.scf.in > log.pbe.scf.in
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and then interpolating the eigenvalues read in pwscf.xml
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with the fourier-diff method
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${QE}/PP/src/band_interpolation.x < fourier-diff.in > out.fourier-diff.in
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and fourier method
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${QE}/PP/src/band_interpolation.x < fourier.in > out.fourier.in
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The two band structures are stored in files fourier-diff.dat and fourier.dat,
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respectively, and can be directly compared with the reference pbe.bands.dat.gnu.
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in pbe0_fourier/ the interpolated PBE0 band structure has been computed
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similarly to the PBE case
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${QE}/PW/src/pw.x < pbe0.scf.in > log.pbe0.scf.in
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${QE}/PP/src/band_interpolation.x < fourier-diff.in > out.fourier-diff.in
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${QE}/PP/src/band_interpolation.x < fourier.in > out.fourier.in
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and two band structures are stored in files fourier-diff.dat and fourier.dat,
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respectively.
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in pbe_idw/ the (low quality) interpolated PBE band structure has been computed
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with the (very simple) idw and idw-sphere methods
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${QE}/PW/src/pw.x < pbe0.scf.in > log.pbe0.scf.in
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${QE}/PP/src/band_interpolation.x < idw.in > out.idw.in
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${QE}/PP/src/band_interpolation.x < idw-sphere.in > out.idw-sphere.in
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and two band structures are stored in files idw.dat and idw-sphere.dat,
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respectively.
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