From 80deac260f5d2592f87e5ca89bf23031c8de1c8b Mon Sep 17 00:00:00 2001
From: Matthias Krack <matthias.krack@psi.ch>
Date: Tue, 13 Apr 2004 19:17:46 +0000
Subject: [PATCH] GTH PP data set for Ru with LDA (PADE) corrected and for BP86
 added

svn-origin-rev: 2288
---
 tests/QS/POTENTIAL | 33 ++++++++++++++++++++++-----------
 1 file changed, 22 insertions(+), 11 deletions(-)

diff --git a/tests/QS/POTENTIAL b/tests/QS/POTENTIAL
index 6d26415f60..fce944fa0c 100644
--- a/tests/QS/POTENTIAL
+++ b/tests/QS/POTENTIAL
@@ -617,6 +617,17 @@ Zr GTH-BP-q12
      0.57923104    2     0.03180631     0.27415481
                                        -0.31086233
 #
+Ru GTH-BP-q16
+    3    6    7
+     0.43000000    2    14.95348689    -0.02426473
+    3
+     0.35723814    2    -1.36117090     5.92761103
+                                       -7.65251293
+     0.36153743    2    -4.67111662     4.55280703
+                                       -5.38695393
+     0.47093469    2     0.51873585    -2.29176040
+                                        2.59861204
+#
 Cs GTH-BP-q1
     1
      1.20000000    0
@@ -1340,14 +1351,14 @@ Tc GTH-PADE-q7
 #
 Ru GTH-PADE-q16
     3    6    7
-     0.43000000    2     6.78334301    -2.82156435
+     0.43000000    2    13.58257130     0.59622675
     3
-     0.23670100    2    14.22994587    -4.75266850
-                                       12.27133730
-     0.25740571    2     4.84077984    -2.42467730
-                                        5.73783374
-     0.58946164    2     0.41983437     0.18382515
-                                       -0.41687626
+     0.36408374    2     4.48063220     2.04055059
+                                       -5.26867898
+     0.36405317    2    -0.32037214     1.29296495
+                                       -3.05971352
+     0.49585036    2    -1.59787017    -0.51393501
+                                        1.16549505
 #
 Ru GTH-PADE-q8
     1    0    7
@@ -2179,7 +2190,6 @@ Zr GTH-PBE-q12
      0.58124504    2     0.02781064     0.27686186
                                        -0.31393184
 #
-#
 ################################################################################
 #
 # OLYP functional
@@ -2187,9 +2197,9 @@ Zr GTH-PBE-q12
 ################################################################################
 #
 H GTH-OLYP-q1
-   1
-    0.20000000    2    -4.16025705     0.71696182
-   0
+    1
+     0.20000000    2    -4.16025705     0.71696182
+    0
 #
 O GTH-OLYP-q6
     2    4
@@ -2197,3 +2207,4 @@ O GTH-OLYP-q6
     2
      0.22079018    1    18.31443918
      0.22008988    0
+#