fix

zadorlab · Dec 6, 2023 · cc1a75a · cc1a75a
1 parent 849f7b2
commit cc1a75a
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/pynta/calculator.py b/pynta/calculator.py
@@ -389,7 +389,8 @@ def f(a):
             return slab.get_potential_energy()
         if a0 is None:
             a0 = reference_states[chemical_symbols.index(metal)]['a']
-        c0 = reference_states[chemical_symbols.index(metal)]['c']
+        cpera = reference_states[chemical_symbols.index(metal)]['c/a']
+        c0 = cpera * a0
         init_guess = [a0,c0]
         out = opt.minimize(f,x0=init_guess,options=options)
         print(out)