Update README.md

libAtoms · Aug 5, 2021 · 70f9e8d · 70f9e8d
1 parent 9902daf
commit 70f9e8d
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/README.md b/README.md
@@ -75,7 +75,7 @@ frames = read("filename.xyz") # all frames in file
 atoms = read("filename.xyz", index=0) # first frame in file
 write("newfile.xyz", frames)
 
-traj = ExtXYZTrajectoryWriter("traj.xyz")
+traj = ExtXYZTrajectoryWriter("traj.xyz", atoms=atoms)
 atoms.calc = EMT()
 opt = BFGS(atoms, trajectory=traj)
 opt.run(fmax=1e-3)