Skip to content

Commit af254eb

Browse files
authored
Warning about deprecated ads-ads interaction tutorial.
1 parent 2f5022d commit af254eb

File tree

1 file changed

+3
-0
lines changed

1 file changed

+3
-0
lines changed

docs/source/topics/including_adsorbate_adsorbate_interactions.rst

Lines changed: 3 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -200,6 +200,9 @@ oxidation example.
200200
First order adsorption energy model
201201
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
202202

203+
.. WARNING::
204+
Many instructions below this point are depricated. The first-order model itself is also not recommended, since it cannot technically be integrated. It is recommended to instead use the second-order interaction model (as described in https://pubs.acs.org/doi/abs/10.1021/jacs.5b12087) along with the "numerical_differential+integral" fitting mode, which will fit to the integral adsorption energies as well as the differences between integral adsorption energies used to compute the differential adsorption energies. However, instabilities may ensue, so it may be necessary to use only "numerical_differential" or "integral" mode instead, and the fits should be carefully manually inspected before putting too much faith in the models.
205+
203206
In this model we assume that adsorption energies follow the following
204207
relationship:
205208

0 commit comments

Comments
 (0)