Currently Abinit variables that phonopy can read are shown below. More variables may be supported on request.
acell, natom, ntypat, rprim, scalecart, typat, xangst, xcart, xred, znucl
A procedure of Abinit-phonopy calculation is as follows:
Read an Abinit main input file and create supercells with –abinit option:
% phonopy --abinit -d --dim="2 2 2" -c NaCl.in
In this example, 2x2x2 supercells are created.
xxx are numbers) give the perfect
supercell and supercells with displacements, respectively. In these
supercell files, lines only related to crystal structures are
disp.yaml is also created. This file contains
information on displacements. Perhaps the supercell files are
disp-xxx directories, then Abinit calculations are
executed in these directories.
Calculate forces on atoms in the supercells with
displacements. Calculation specification variables have to be added
supercell-xxx.in files. Crystal structure is not allowed to
relaxed in the force calculations, because atomic forces induced by
a small atomic displacement are what we need for phonon
% phonopy --abinit -f disp-001/supercell-001.out disp-002/supercell-002.out ...
To run this command,
disp.yaml has to be located in the current
directory because the atomic displacements are written into the
FORCE_SETS file. See some more detail at
Abinit interface. An example is found in
Run post-process of phonopy with the Abinit main input file for the unit cell used in the step 1:
% phonopy --abinit -c NaCl.in -p band.conf
% phonopy --abinit -c NaCl.in --dim="2 2 2" [other-OPTIONS] [setting-file]