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519 B
519 B
NaCl phonon calculation with Wien2k
NaCl phonon calculation with Wien2k output files. The supercell structures are made by
% phonopy --wien2k -c NaCl.struct -d --dim="2 2 2" --pa auto
This is also done for restoring phonopy_disp.yaml
that is used in the next step.
FORCE_SETS
is obtained by
% phonopy --wien2k -f NaCl-001.scf NaCl-002.scf
Phonon analysis is done such as
% phonopy-load --wien2k --band "0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5" -p