From cc1a75a46ac608739ba3d19bb743894e7b68b436 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 6 Dec 2023 13:15:52 -0800 Subject: [PATCH] fix --- pynta/calculator.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pynta/calculator.py b/pynta/calculator.py index 406211b7..8408770e 100644 --- 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)