mirror of https://github.com/phonopy/phonopy.git
27 lines
1.1 KiB
Plaintext
27 lines
1.1 KiB
Plaintext
This is an example of the Fleur phonopy interface.
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We calculate the phonon spectrum for a simple metal, fcc Al,
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as found in the input file fleur_inpgen.
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First create the supercells (with displacements):
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% phonopy --fleur -c fleur_inpgen -d --dim="2 2 2"
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A perfect 2x2x2 supercell (supercell.in) and a 2x2x2 supercell
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(supercell-001.in) of the conventional unit cell written in fleur_inpgen
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are created. In addition, phonopy_disp.yaml file is generated. After a force
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calculation with the crystal structure in supercell-001.in (see Fleur documentation
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at flapw.de), you need to create a FORCE_SETS file by
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% phonopy --fleur -f FORCES
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Here the FORCES file is the force output of the Fleur calculation and is
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supposed to contain the forces on atoms calculated by Fleur (l_f="T" f_level="n"
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with n from {0,1,2,3} representing the level of force accuracy).
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The disp.yaml file has to be put in the same directory. Now you can run a
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phonon calculation, e.g.,
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% phonopy --fleur -c fleur_inpgen --dim="2 2 2" -p --band="1/2 1/2 1/2 0 0 0 1/2 0 1/2"
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to find the phonon spectrum along the path L-Gamma-X.
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