mirror of https://github.com/phonopy/phonopy.git
19 lines
712 B
Plaintext
19 lines
712 B
Plaintext
This is an example of the use of the DFTB+ interface. An input is
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given in the dftb_in.hsd file along with the conventional unit cell in
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geo.gen. This example also requires the pbc-0-3 Slater-Koster
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parameteters for carbon
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(https://www.dftb.org/parameters/download/pbc/pbc-0-3-cc/).
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1) Create the (one) displaced supercell structure(s):
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phonopy -d --dim="4 4 4" --dftb+
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2) Run the supercell input with dftb+. This has been pre-calculated
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with DFTB+ version 18.2, with the required data stored in the file
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results.tag.
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3) Collect the forces:
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phonopy -f results.tag --dftb+ ...
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4) Calculate phonon dispersion data into band.yaml and save band.pdf:
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phonopy --dftb+ --dim="4 4 4" -p -s band.conf
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