From 666fa83019ecfebef9e493045e8eb70a86742ef2 Mon Sep 17 00:00:00 2001
From: ebylaska <bylaska@gmail.com>
Date: Tue, 5 Apr 2022 07:54:23 -0700
Subject: [PATCH] added Ce and Lu paw...EJB

---
 src/nwpw/libraryps/paw_default/Ce | 65 ++++++++++++++++++++++++++++++
 src/nwpw/libraryps/paw_default/Lu | 66 +++++++++++++++++++++++++++++++
 2 files changed, 131 insertions(+)
 create mode 100644 src/nwpw/libraryps/paw_default/Ce
 create mode 100644 src/nwpw/libraryps/paw_default/Lu

diff --git a/src/nwpw/libraryps/paw_default/Ce b/src/nwpw/libraryps/paw_default/Ce
new file mode 100644
index 0000000000..3d4a84b083
--- /dev/null
+++ b/src/nwpw/libraryps/paw_default/Ce
@@ -0,0 +1,65 @@
+Comment: 
+Comment: PAW basis set generation file for Cerium
+Comment: Fitted 04-05-22
+Comment: by Eric Bylaska
+Comment: 
+
+[psp_type] 4
+[cutoff] 60.0
+
+<comment> Parameterized Ce paw (4f5s5p5d5f6s6p projectors, 4/5/2022 by EJB) <end>
+
+<atom_charge> 58.0
+<orbitals>
+14   1 3
+   1   0    2.00
+   2   0    2.00
+   2   1    6.00
+   3   0    2.00
+   3   1    6.00
+   3   2   10.00
+   4   0    2.00
+   4   1    6.00
+   4   2   10.00
+   4   3    1.00
+   5   0    2.00
+   5   1    6.00
+   5   2    1.00
+   6   0    2.00
+   6   1    0.00 
+   5   3    0.00  1.00
+   6   2    0.00  1.00
+   7   0    0.00  1.00
+
+<solver> 
+pauli
+
+<grid>
+25.0  3000 0.002
+
+<paw_basis>
+7
+4 3 1.800
+5 0 1.600
+5 1 1.771
+5 2 2.400
+5 3 2.400
+6 0 2.400
+6 1 2.400
+
+<atomic_sphere_radius> 
+2.0
+
+<ref_potential_matching_radius> 1.2
+<ref_potential_at_zero>  8.00
+<compensation_charge_radius> 1.8
+<nodal_constraint> on
+<projector_method> vanderbilt
+
+<scattering_test>
+4
+0  -5.5   0  1.2 300
+1  -5.5   0  1.2 300
+2  -5.5   0  1.2 300
+3  -5.5   0  1.2 300
+
diff --git a/src/nwpw/libraryps/paw_default/Lu b/src/nwpw/libraryps/paw_default/Lu
new file mode 100644
index 0000000000..2e53ec7dca
--- /dev/null
+++ b/src/nwpw/libraryps/paw_default/Lu
@@ -0,0 +1,66 @@
+Comment: 
+Comment: PAW basis set generation file for Lutetium
+Comment: Fitted 04-05-22
+Comment: by Eric Bylaska
+Comment: 
+
+[psp_type] 4
+[cutoff] 60.0
+
+<comment> Parameterized Lu paw (4f5s5p5d5f6s6p projectors, 4/5/2022 by EJB) <end>
+
+<atom_charge> 71.0
+<orbitals>
+14   1 3
+   1   0    2.00
+   2   0    2.00
+   2   1    6.00
+   3   0    2.00
+   3   1    6.00
+   3   2   10.00
+   4   0    2.00
+   4   1    6.00
+   4   2   10.00
+   4   3   14.00
+   5   0    2.00
+   5   1    6.00
+   5   2    1.00
+   6   0    2.00
+   6   1    0.00 
+   5   3    0.00  1.00
+   6   2    0.00  1.00
+   7   0    0.00  1.00
+
+<solver> 
+pauli
+
+<grid>
+25.0  3000 0.002
+
+<atomic_sphere_radius> 
+2.0
+
+<paw_basis>
+7
+4 3 1.800
+5 0 1.400
+5 1 1.571
+5 2 2.400
+5 3 2.400
+6 0 2.400
+6 1 2.400
+
+<ref_potential_matching_radius> 1.2
+<ref_potential_at_zero>   6.0
+<compensation_charge_radius> 1.8
+<nodal_constraint> on
+<projector_method> vanderbilt
+
+<scattering_test>
+4
+0  -5.5   0  1.2 300
+1  -5.5   0  1.2 300
+2  -5.5   0  1.2 300
+3  -5.5   0  1.2 300
+
+