Tutorial – vise.yaml

Setting for the vise.yaml

In vise, users can control various types of parameters using vise.yaml file. For example, we provide the default POTCAR set, but users can override their favorite POTCAR set as follows:

overridden_potcar: Mg_pv O_h

The Mg_pv and O_h POTCAR files are then used instead of the default normal Mg and O POTCAR files.

Note that vise tries to find the vise.yaml files from the current working directory to the parent directly up to the home or root directory. If the same options exist in multiple vise.yaml files, the value in the yaml file locating at the deeper directory is prioritized. For example, when two different vise.yaml are located at the home directory of the project and $home/something/ directory, the parameters written in $home/something/vise.yaml are prioritized.

The properties of Defaults class in defaults.py can be set as the keys of vise.yaml. For example, one can write in vise.yaml as

xc: hse
user_incar_settings:
    LASPH: False

for the XC functional and INCAR parameters.