diff --git a/README.md b/README.md index f2283cce9..bb2f4b53f 100644 --- a/README.md +++ b/README.md @@ -20,6 +20,19 @@ python run.py param.json machine.json ## How to write `param.json` We take Cu as an example to show the parameter settings of `param.json`. +The first part is the fundamental setting for particular alloy system. +``` + "_comment": "models", + "potcar_map" : { + "Cu" : "/somewhere/POTCAR", + "Mg" : "/elsewhere/POTCAR" + }, + "conf_dir":"the folder of configuration", + "task_type":"deepmd", + "task":"eos", +``` +You need to add the specified paths of necessary `POTCAR` files in "potcar_map". The different `POTCAR` paths are separated by commas. + ## How to write `machine.json` # Troubleshooting