VASP-DFPT & phonopy calculation#
How to run#
VASP can calculate force constants in real space using DFPT. The procedure to calculate phonon properties may be as follows:
Prepare unit cell structure named, e.g.,
POSCAR-unitcell
. The following structure is a conventional unit cell of NaCl.Na Cl 1.00000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 4 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000
Prepare a perfect supercell structure from
POSCAR-unitcell
, e.g.,% phonopy -d --dim="2 2 2" -c POSCAR-unitcell
Rename
SPOSCAR
created in (2) toPOSCAR
(POSCAR-{number}
andphonopy_disp.yaml
files will never be used.)% mv SPOSCAR POSCAR
Calculate force constants of the perfect supercell by running VASP with
IBRION = 8
andNSW = 1
. An example ofINCAR
for insulator may be such like (just an example!):PREC = Accurate ENCUT = 500 IBRION = 8 EDIFF = 1.0e-08 IALGO = 38 ISMEAR = 0; SIGMA = 0.1 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE.
After finishing the VASP calculation, confirm
vasprun.xml
containshessian
elements, and then createFORCE_CONSTANTS
:% phonopy --fc vasprun.xml
Run phonopy with the original unit cell
POSCAR-unitcell
and setting tagFORCE_CONSTANTS = READ
or--readfc
option, e.g., as found inexample/NaCl-VASPdfpt
% phonopy --dim="2 2 2" -c POSCAR-unitcell band.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 1.1 Band structure mode Settings: Force constants: read Supercell: [2 2 2] Primitive axis: [ 0. 0.5 0.5] [ 0.5 0. 0.5] [ 0.5 0.5 0. ] Spacegroup: Fm-3m (225) Paths in reciprocal reduced coordinates: [ 0.00 0.00 0.00] --> [ 0.50 0.00 0.00] [ 0.50 0.00 0.00] --> [ 0.50 0.50 0.00] [ 0.50 0.50 0.00] --> [-0.00 -0.00 0.00] [ 0.00 0.00 0.00] --> [ 0.50 0.50 0.50]