README
1This is the README file for NaCl phonon calculation with DFPT functional of VASP code.
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3POSCAR in this directory is created as SPOSCAR using the unit cell POSCAR by
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5% phonopy -d --dim="2 2 2"
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7This command may be ran in the other directory. Be careful that POSCAR in this direcotry is the supercell, not a unit cell.
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9To obtain FORCE_CONSTANTS
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11% phonopy --fc vasprun.xml
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13Phonon analysis is done such as
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15% phonopy -c POSCAR-unitcell -p band.conf
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17Here you can not use POSCAR in this directory. Instead you have to use POSCAR-unitcell that is the original unit cell POSCAR used to create supercell POSCAR at the first step.
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