From 57d5a6dba2c4f6c8f2288afab017a7f3f17372f6 Mon Sep 17 00:00:00 2001
From: Matt Johnson <mjohnson541@gmail.com>
Date: Thu, 7 Dec 2023 10:52:42 -0800
Subject: [PATCH] tweak

---
 pynta/calculator.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pynta/calculator.py b/pynta/calculator.py
index a9a3b47a..24911524 100644
--- 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