Cp2k: protocols revision

aiida_common_workflows/workflows/relax/cp2k/GTH_POTENTIALS

@@ -13,7 +13,7 @@
 #             - Automatic update (16.12.2003,MK)
 #             - PBE GTH-PPs for the Lanthanides added (30.11.2012,MK)
 #             - Set default GTH PPs (12.08.2016,MK)
-#             - Last update (21.10.2016,MK)
+#             - Last update (12.02.2021,MK)
 #
 # Literature: - S. Goedecker, M. Teter, and J. Hutter,
 #               Phys. Rev. B 54, 1703 (1996)
@@ -406,6 +406,15 @@ Kr GTH-BLYP-q8 GTH-BLYP
                                        -0.76338386
      0.51315369    1     0.70954468
 #
+Rb GTH-BLYP-q9
+    3    6
+     0.49000000    2     5.75447985    -0.48374192
+    3
+     0.25518839    2    30.72215135   -12.19094908
+                                       15.73844759
+     0.33800292    1     4.39362252
+     0.58372659    1     0.18537105
+#
 Sr GTH-BLYP-q10 GTH-BLYP
     4    6
      0.48000000    2     6.75494554    -1.12140847
@@ -561,6 +570,27 @@ I GTH-BLYP-q7 GTH-BLYP
                                        -0.55531485
      0.77040507    1     0.30709615
 #
+Xe GTH-BLYP-q8
+    2    6
+     0.56000000    1     8.59949070
+    3
+     0.49592925    3     2.81672987     1.44752782    -1.40786958
+                                       -4.15865041     3.63510361
+                                                      -2.88527404
+     0.48311258    1     2.11273917
+     0.69721940    1     0.50983839
+#
+Cs GTH-BLYP-q9
+    3    6
+     0.54000000    2    33.07782844    -2.80842052
+    4
+     0.45607453    2    -3.56881717     2.63732767
+                                       -3.40477539
+     0.36820141    2    -5.01061387     0.77988492
+                                       -0.92277228
+     0.75684499    1     0.20052308
+     0.58463791    1    -1.70870691
+#
 Ba GTH-BLYP-q10 GTH-BLYP
     4    6
      0.54000000    2    24.53545105    -2.47807384
@@ -641,6 +671,17 @@ Au GTH-BLYP-q19
      0.33407191    2    -8.71118504     9.49731666
                                       -10.76894486
 #
+Pb GTH-BLYP-q4
+    2    2
+     0.61750000    1     5.33520808
+    3
+     0.62372070    3     0.77431309     2.33644883    -1.62011026
+                                       -5.65145200     4.18310671
+                                                      -3.32023802
+     0.81430558    2     0.08023553     0.61572271
+                                       -0.72853293
+     0.95575855    1     0.39678153
+#
 Bi GTH-BLYP-q15
     2    3   10
      0.51000000    1    13.61415171
@@ -3634,10 +3675,62 @@ H GTH-OLYP-q1 GTH-OLYP
      0.20000000    2    -4.16025705     0.71696182
     0
 #
+B GTH-OLYP-q3
+    2    1
+     0.40824397    2    -5.84551716     0.92100194
+    2
+     0.37035120    1     6.31003106
+     0.35773831    0
+#
+C GTH-OLYP-q4
+    2    2
+     0.33266812    2    -8.65195820     1.32052627
+    2
+     0.30204607    1     9.62061855
+     0.29182215    0
+#
+N GTH-OLYP-q5
+    2    3
+     0.28091145    2   -12.16718730     1.82099926
+    2
+     0.25510834    1    13.61560292
+     0.24679335    0
+#
 O GTH-OLYP-q6 GTH-OLYP
     2    4
      0.24340006    2   -16.34721549     2.41772603
     2
      0.22079018    1    18.31443918
      0.22008988    0
 #
+F GTH-OLYP-q7
+    2    5
+     0.21382039    2   -21.28598900     3.12167577
+    2
+     0.19453412    1    23.73308173
+     0.16302766    0
+#
+P GTH-OLYP-q5
+    2    3
+     0.43000000    1    -4.69763642
+    2
+     0.39666347    2    10.63544240    -3.29388139
+                                        4.25238258
+     0.44942590    1     2.88712442
+#
+S GTH-OLYP-q6
+    2    4
+     0.42000000    1    -5.70095751
+    2
+     0.36360282    2    13.23499116    -4.28266416
+                                        5.52889566
+     0.40854250    1     3.70359686
+#
+Cl GTH-OLYP-q7
+    2    5
+     0.41000000    1    -6.18936120
+    2
+     0.33820768    2    15.35745265    -4.99108675
+                                        6.44346529
+     0.37732312    1     4.35487695
+#

aiida_common_workflows/workflows/relax/cp2k/GTH_POTENTIALS_PSI

@@ -0,0 +1,73 @@
+# Revised Goedecker-Teter-Hutter (GTH) pseudopotentials
+#
+# Author: Matthias Krack (25.03.2022, PSI)
+#
+H GTH-PBE-q1
+    1
+     0.20000000    2    -4.04797008     0.66965815
+    0
+#
+He GTH-PBE-q2
+    2
+     0.20000000    2    -9.06984697     1.67662166
+    0
+#
+Li GTH-PBE-q3
+    3
+     0.20000000    4   -22.24851001    11.49656815    -1.65958886     0.06282927
+    0
+#
+Be GTH-PBE-q4
+    4
+     0.20000000    4   -33.38073685    20.12524234    -3.39437092     0.15149868
+    0
+#
+B GTH-PBE-q3
+    2    1
+     0.48000000    2    -3.62514450     0.56796154
+    2
+     0.37121982    1     5.89651005
+     0.28452011    1    -0.69516405
+#
+B GTH-PBE-q5
+    4    1
+     0.18000000    2   -30.98863324     1.29579162
+    2
+     0.21514161    1     2.92474211
+     0.16934927    1     4.44969410
+#
+C GTH-PBE-q4
+    2    2
+     0.33000000    2    -9.12262038     1.54398721
+    2
+     0.29798008    1     9.86073638
+     0.35634007    1    -0.08162373
+#
+N GTH-PBE-q5
+    2    3
+     0.38000000    2    -6.35849224     0.89676360
+    2
+     0.25892969    1    12.04428569
+     0.16056803    1    -4.00261825
+#
+O GTH-PBE-q6
+    2    4
+     0.20000000    2   -41.72846086     5.71615934
+    2
+     0.21630245    1    22.28024587
+     0.13790574    1     8.07377220
+#
+F GTH-PBE-q7
+    2    5
+     0.18000000    2   -39.90926774     3.17131040
+    2
+     0.19771730    1    26.13380635
+     0.16256219    1     4.21105146
+#
+Ne GTH-PBE-q8
+    2    6
+     0.16000000    2   -51.66050518     4.46630529
+    2
+     0.17591257    1    33.19429702
+     0.14111991    1     5.68428600
+#