From 2c30bac2b79270f8a02aed1e26ca1f880952276a Mon Sep 17 00:00:00 2001
From: ebylaska <bylaska@gmail.com>
Date: Sun, 3 Apr 2022 20:08:23 -0700
Subject: [PATCH] adding Nd psp and paw...EJB

---
 src/nwpw/libraryps/paw_default/Nd  | 62 ++++++++++++++++++++++++++++++
 src/nwpw/libraryps/pspw_default/Nd | 52 +++++++++++++++++++++++++
 2 files changed, 114 insertions(+)
 create mode 100644 src/nwpw/libraryps/paw_default/Nd
 create mode 100644 src/nwpw/libraryps/pspw_default/Nd

diff --git a/src/nwpw/libraryps/paw_default/Nd b/src/nwpw/libraryps/paw_default/Nd
new file mode 100644
index 0000000000..2ea3580f25
--- /dev/null
+++ b/src/nwpw/libraryps/paw_default/Nd
@@ -0,0 +1,62 @@
+Comment: 
+Comment: PAW basis set generation file for Neodymium
+Comment: Fitted 04-03-22
+Comment: by Eric Bylaska
+Comment: 
+
+[psp_type] 4
+[cutoff] 60.0
+
+<comment> Parameterized Nd paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) <end>
+
+<atom_charge> 60.0
+<orbitals>
+13   2 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    4.00
+   5   0    2.00
+   5   1    6.00
+   6   0    2.00
+   6   1    0.00 
+   5   2    0.00
+   5   3    0.00  1.00
+   6   2    0.00  1.00
+   7   0    0.00  1.00
+
+<solver> 
+pauli
+
+<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 1.800
+6 1 2.400
+
+<atomic_sphere_radius> 
+2.0
+
+<ref_potential_matching_radius> 1.2
+<ref_potential_at_zero>  3.00
+<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/pspw_default/Nd b/src/nwpw/libraryps/pspw_default/Nd
new file mode 100644
index 0000000000..160f2ddd1b
--- /dev/null
+++ b/src/nwpw/libraryps/pspw_default/Nd
@@ -0,0 +1,52 @@
+#
+# $Id$
+#
+Comment: Neodymium pseudopotential parameters
+Comment: Relativistic TM, quadratic semicore,P rojectors: 4f 5s 5p 5d 6s 6p
+Comment: Fitted 04-03-22
+Comment: by Eric Bylaska
+Comment:
+
+<comment> Parameterized Nd TM psp (4f5s5p5d6s6p projectors, 4/2/2022 by EJB) <end>
+
+[lmax] 3
+[locp] 0
+[rlocal] 1.0
+[cutoff] 75.0
+
+<atom>
+ Nd
+  60.00 144.242 9 4
+   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    3.98
+   5   0    2.00
+   5   1    6.00
+   5   2    0.02
+<end>
+<solver> pauli                         <end>
+<pseudopotential> troullier-martins    <end>
+<rcut>
+0       1.618000
+1       1.828000
+2       4.213000
+3       1.403000
+<end>
+<kb_expansion>
+0 2
+1 2
+3 2
+<end>
+<semicore> 0.900 <end>
+<semicore_type> quadratic <end>
+
+<screening_cut> 0.10 <end>
+
+