PyCDT generate_input vasp setting

[ru li]

Dear all, 

could anyone give me a clue on how to set the vasp input parameters during the generate_input process? from the command line, it says that it should be spacified in the yaml/json file, where is that file? and how to set it .

Regards

Ru

[Steven Hartman]

Vasp.py reads a "default" yaml file from whatever directory it is in. I haven't been able to figure out how to override this default, but a quick work-around is to copy pycdt.py, vasp.py, defectsmaker.py, and DefectSet.yaml into your working directory and then you can edit that yaml file before running.

[Bharat Medasani]

You can override or supplement the default yaml file, by supplying the settings file as input to the generate_input command. The flag to use is either -is or --input_settings_file, which is followed by the input settings file. The file could be an INCAR file or an YAML/JSON file. Example yaml file can be found here.

Hope this helps.