fix NSW value in INCAR; fix local_root check (#464)

* fix NSW value in INCAR; fix local_root check

* update INCAR_methane.rlx;

Co-authored-by: felix5572 <yfb222333@gmail.com>

Author: felix5572

dpgen/dispatcher/Dispatcher.py

@@ -349,7 +349,7 @@ def make_submission(mdata_machine, mdata_resources, commands, work_path, run_tas
     machine = Machine.load_from_dict(mdata_machine)
     resources = Resources.load_from_dict(mdata_resources)
 
-    if resources['local_root'] != './':
+    if mdata_machine['local_root'] != './':
         raise RuntimeError(f"local_root must be './' in dpgen's machine.json.")
 
     command = "&&".join(commands)

examples/init/INCAR_methane.rlx

@@ -11,8 +11,8 @@ NELMIN=4
 ISIF=2
 ISMEAR=0
 SIGMA=0.20000
-IBRION=-1
-NSW=10
+IBRION=2
+NSW=50
 LWAVE=F
 LCHARG=F
 PSTRESS=0