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 QE-PW interface.
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To create supercells with displacements:
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% phonopy --qe -c NaCl.in -d --dim="2 2 2"
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A perfect 2x2x2 supercell (supercell.in) and two 2x2x2 supercells
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(supercell-xxx.in) of the conventional unit cell written in NaCl.in
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are created. In addition, disp.yaml file is created. After force
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calculations with the crystal structures in supercell-xxx.in, it is
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needed to create FORCE_SETS file by
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% phonopy --qe -f NaCl-001.out NaCl-002.out
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Here .out files are the output of the PW calculations and are
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supposed to contain the forces on atoms calculated by PW. The
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disp.yaml file has to be put in the current directory. Now you can run
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phonon calculation, e.g.,
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% phonopy --qe -c NaCl.in -p band.conf
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Non-analytical term correction can be applied using --nac option by
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% phonopy --qe --nac -c NaCl.in -p band.conf
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BORN file is created running DFPT calculation using ph.x (phonon) code in the quantum espresso package. The details of howto are found in the phonopy documentation. The input and output files of the ph.x DFPT calculation are NaCl.ph.in and NaCl.ph.out.
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