phono3py-init command

The phono3py-init command handles the setup steps that happen before phonon and thermal-conductivity calculation:

• generate supercells with displacements (-d, --rd, --rd-fc2),

• collect calculator results into FORCES_FC3 (--cf3, --cf3-file) or FORCES_FC2 (--cf2),

• subtract residual forces (--cfz, --cfz-fc2),

• convert between FORCE_SETS and FORCES_FC2 (--cfs, --fs2f2).

After this step, run the phonon and thermal-conductivity calculation with phono3py command.

Examples

VASP, finite displacements:

% phono3py-init -d --dim 2 2 2 --dim-fc2 2 2 2 -c POSCAR-unitcell
% phono3py-init --cf3 disp-{00001..00146}/vasprun.xml
% phono3py-init --cf2 disp_fc2-{00001..00002}/vasprun.xml

VASP, random displacements:

% phono3py-init --rd 50 --rd-fc2 4 --dim 2 2 2 --dim-fc2 2 2 2 -c POSCAR-unitcell
% phono3py-init --cf3 disp-{00001..00050}/vasprun.xml
% phono3py-init --cf2 disp_fc2-{00001..00004}/vasprun.xml

Convert FORCE_SETS (phonopy format) to FORCES_FC2:

% phono3py-init --fs2f2

Convert FORCES_FC2 to FORCE_SETS (phonopy format):

% phono3py-init --cfs

Relation to the legacy phono3py command

Earlier versions of phono3py used a single phono3py command to cover both the setup and the phonon/thermal-conductivity steps. The two responsibilities have been split:

Old invocation	New invocation
phono3py -d --dim ... -c POSCAR	phono3py-init -d --dim ... -c POSCAR
phono3py --cf3 vasprun.xml ...	phono3py-init --cf3 vasprun.xml ...
phono3py --cf2 vasprun.xml ...	phono3py-init --cf2 vasprun.xml ...
phono3py --cfs	phono3py-init --cfs
phono3py-load --br --ts ... --mesh ...	phono3py --br --ts ... --mesh ...

The new phono3py command rejects setup flags (-d, --rd, --rd-fc2, --cf3, --cf3-file, --cf2, --cfs, --fs2f2) and points the user to phono3py-init.