From 05031c5bdb01e62b8fe65158c7c6d238f0b59c02 Mon Sep 17 00:00:00 2001 From: Waikit Chan <37867949+BaozCWJ@users.noreply.github.com> Date: Thu, 20 Jun 2019 23:25:34 +0800 Subject: [PATCH] Update README.md --- README.md | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index bb2f4b53f..30c2e4ac8 100644 --- a/README.md +++ b/README.md @@ -25,14 +25,18 @@ The first part is the fundamental setting for particular alloy system. "_comment": "models", "potcar_map" : { "Cu" : "/somewhere/POTCAR", - "Mg" : "/elsewhere/POTCAR" + "Zr" : "/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. - +Then you also need to add the folder path of particular configuration, which contains `POSCAR` file. For your convenience, we recommend that you use `gen_confs.py` to generate configurations by the following command. +``` +python gen_confs.py Cu +``` +It will store the various configurations of the given element or alloy in **confs** folder. ## How to write `machine.json` # Troubleshooting