1This is an example of QE-PW interface.
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3To create supercells with displacements:
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5% phonopy --qe -c NaCl.in -d --dim="2 2 2"
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7A perfect 2x2x2 supercell (supercell.in) and two 2x2x2 supercells
8(supercell-xxx.in) of the conventional unit cell written in NaCl.in
9are created. In addition, disp.yaml file is created. After force
10calculations with the crystal structures in supercell-xxx.in, it is
11needed to create FORCE_SETS file by
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13% phonopy --qe -f NaCl-001.out NaCl-002.out
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15Here .out files are the output of the PW calculations and are
16supposed to contain the forces on atoms calculated by PW. The
17disp.yaml file has to be put in the current directory. Now you can run
18phonon calculation, e.g.,
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20% phonopy --qe -c NaCl.in -p band.conf
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22Non-analytical term correction can be applied using --nac option by
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24% phonopy --qe --nac -c NaCl.in -p band.conf
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26BORN 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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