ABACUS & phonopy calculation


ABACUS & phonopy calculation#

How to run#

A procedure of ABACUS-phonopy calculation is as follows:

  1. To obtain supercells with displacements, run phonopy:

    % phonopy -d --dim="2 2 2" --abacus

    In this example, 2x2x2 supercells are created. STRU.in and STRU-{number} give the perfect supercell and supercells with displacements, respectively. phonopy_disp.yaml is also created. This file contains information on displacements. Perhaps the supercell files are stored in disp-{number} directories, then ABACUS calculations are executed in these directories.

  2. Calculate forces on atoms in the supercells with displacements. For each SCF calculation, you should specify stru_file with STRU-{number} and cal_force=1 in INPUT in order to calculate force using ABACUS. Be careful not to relax the structures

  3. Then create FORCE_SETS file using ABACUS inteface:

    % phonopy -f ./disp-001//OUT*/running*.log ./disp-002//OUT*/running*.log ...

    Two examples with different settings of basis sets are found in example/Al-ABACUS.