fix bug

zadorlab · Dec 14, 2023 · 6dcaff0 · 6dcaff0
1 parent 58fb24d
commit 6dcaff0
Showing 1 changed file with 2 additions and 4 deletions.
diff --git a/pynta/main.py b/pynta/main.py
@@ -128,11 +128,9 @@ def generate_slab(self,skip_launch=False):
             else:
                 self.a = a[0]
                 self.c = a[1]
-        else:
-            a = self.a
-            c = self.c
+
         #construct slab with optimial lattice constant
-        slab = slab_type(self.metal,self.repeats,a,self.vacuum,c=c)
+        slab = slab_type(symbol=self.metal,size=self.repeats,a=self.a,vacuum=self.vacuum,c=self.c)
         slab.pbc = (True, True, False)
         write(os.path.join(self.path,"slab_init.xyz"),slab)
         self.slab_path = os.path.join(self.path,"slab.xyz")