diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index bb7baa2f7..02bff6375 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -3243,6 +3243,8 @@ def post_fp_vasp (iter_index, assert(use_ele_temp) ele_temp = job_data['ele_temp'] all_te.append(ele_temp) + elif len(_sys) >= 2: + raise RuntimeError("The vasp parameter NSW should be set as 1") else: icount+=1 all_te = np.array(all_te)