NequIP| lib_dft.py G_gs

keysongkang · Jun 19, 2024 · 2ae7a42 · 2ae7a42
1 parent f0d6242
commit 2ae7a42
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/libs/lib_dft.py b/libs/lib_dft.py
@@ -101,7 +101,7 @@ def run_DFT(inputs):
     if inputs.output_format == 'nequip':
         from ase.io import read as atoms_read
         single_print('[NequIP] Extract the pretrained NequIP ground truth.')
-        struc_init = atoms_read('../../../geometry.in.supercell', format='aims')
+        struc_init = atoms_read('./../../geometry.in.supercell', format='aims')
         struc_init.calc = refer_MLIP
         E_gs = struc_init.get_potential_energy()