tweak

zadorlab · Dec 7, 2023 · 57d5a6d · 57d5a6d
1 parent 9d925d1
commit 57d5a6d
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/pynta/calculator.py b/pynta/calculator.py
@@ -383,7 +383,7 @@ def f(a):
         print("Optimized a: {}".format(out.x))
         return out.x
     else:
-        options={"gtol":1e-10}
+        options={"gtol":1e-8,'xrtol':0.001}
         def f(a):
             slab = bulk(metal,surface_type[:3],a=a[0],c=a[1])
             slab.calc = soft