mirror of https://github.com/phonopy/phonopy.git
24 lines
1.1 KiB
Plaintext
24 lines
1.1 KiB
Plaintext
This is step-by-step example how to calculate phonon dispertion with CASTEP.
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1. Generate supercell based on structrural parameters given in unitcell.cell
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file by running:
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% phonopy -d --dim="2 2 2" --castep -c unitcell.cell
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In this example file unitcell.cell contains initial spin values in positions_frac BLOCK.
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As well as the value of the U parameter in LDA+U approximation.
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2. Use make_displ_dirs.sh bash script to make directories with input files needed to
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calculate FORCES for supercells.
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% make_displ_dirs.sh supercell.param tail.cell
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Please note file supercell.param is the standart CASTEP file with paremeters (convergence
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criteria, Ecut, functional name etc.). The file with name tail.cell contains k-mesh
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description, U parameter value, symmetry operation E, and name of pseudopotential.
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3. Run CASTEP calculation in displ-001 directory
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4. Generate FORCE_SETS file by running:
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% phonopy --castep -f displ-001/supercell.castep displ-002/supercell.castep
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5. Finally plot phonon bandstructure by running the following command:
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% phonopy --castep -c unitcell.cell -p band.conf
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