From f2928399c4c300f095e2ebcccf0257b373bcf9ba Mon Sep 17 00:00:00 2001
From: Tammo van der Heide <vanderhe@uni-bremen.de>
Date: Tue, 16 Jul 2024 17:58:35 +0200
Subject: [PATCH] Add example to mio/skdef.hsd

---
 examples/mio/skdef.hsd | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/examples/mio/skdef.hsd b/examples/mio/skdef.hsd
index b0ce861e..6e03fc0e 100644
--- a/examples/mio/skdef.hsd
+++ b/examples/mio/skdef.hsd
@@ -85,6 +85,12 @@ AtomParameters {
     DftbAtom {
       ShellResolved = No
       DensityCompression = PowerCompression { Power = 2; Radius = 2.5 }
+      # Alternatively: Woods-Saxon compression potential
+      # (see J. Chem. Theory Comput. 12, 1, 53-64 (2016) eqn. 4.)
+      # With default W = 100.0:
+      # DensityCompression = WoodsSaxonCompression { a = 2.0; r0 = 6.0 }
+      # or with manual W:
+      # DensityCompression = WoodsSaxonCompression { W = 300.0; a = 2.0; r0 = 6.0 }
       WaveCompressions = SingleAtomCompressions {
 	S = PowerCompression { Power = 2; Radius = 3.0 }
       }