velph init template

The velph init command is used to prepare the velph.toml file. If no custom template is specified, a default template is applied. To specify a custom template, use the following command:

% velph init CELL_FILENAME PROJECT_FOLDER --template-toml velph-tmpl.toml [OPTIONS]

The velph-tmpl.toml file (which can have any file name) is similar to the velph.toml file. It can be created by modifying an existing velph.toml. However, a key difference is that velph-tmpl.toml may include an [init.options] section that is not present in velph.toml. This section allows you to define default values as substitutes for command-line options used with velph init, as described in the next section.

[init.options]

[init.options]
kspacing = 0.2
kspacing_dense = 0.1
max_num_atoms = 120

The [init.options] keywords correspond to command-line options for velph init. To view a complete list of available options, use:

% velph init --help

[vasp.incar]

The base INCAR settings are defined in the [vasp.incar] section. These settings can be overridden by the [vasp.CALC_TYPE.incar] section if existed, where CALC_TYPE could be phelel, relax, nac, transport, phono3py, phono3py.phonon, etc. For example, consider the following configuration:

[vasp.incar]
encut = 400
ncore = 4
gga = "PS"

In this case, the [vasp.phelel.incar] section in velph.toml is initially populated with these base settings. And then, the default parameters specific to the phelel calculation, as well as any settings defined in the [vasp.phelel.incar] section of the template, will override these configurations as needed.