Abinit & phonopy calculation
Abinit & phonopy calculation#
Supported Abinit variables#
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
How to run#
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.
xxxare numbers) give the perfect supercell and supercells with displacements, respectively. In these supercell files, lines only related to crystal structures are generated.
phonopy_disp.yamlis also created. This file contains information on displacements. Perhaps the supercell files are stored in
disp-xxxdirectories, then Abinit calculations are executed in these directories.
Calculate forces on atoms in the supercells with displacements. Calculation specification variables have to be added to
supercell-xxx.infiles. 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 calculation.
% phonopy -f disp-001/supercell-001.out disp-002/supercell-002.out ...
To run this command,
phonopy_disp.yamlhas 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]