Add the verification-pbe-v1 protocol for CP2K (#263)

* Protocols revision:

1. Set the electronic temperature to 710.5 K
2. Set MGRID CUTOFF to 1800.
3. Set REL_CUTOFF to 80.
4. Set NGRIDS to 4.
5. Remove initial magnetisation of the atoms (not used).

* Remove unused files: dftd3.dat and xTB_parameters.
* Add MOLOPT basis sets from UZH
* Update to the file version from CP2K release 9.1
* Update CP2K input generator
* Reshuffle database files and add new ones
* Use ScaLAPACK as diagonalization library
* Switch CHOLESKY OFF
* Switch to RUN_TYPE ENERGY, because ENERGY_FORCE does not print the atomic forces currently

* Revise CP2K settings for protocol precise
* Use cutoff 1200 Ry with 4 multi-grids and a relative cutoff of 80
* Use MO instead of MO_CUBES section for MO output
* Remove the MAP_CONSISTENT keyword which has been removed in CP2K v7.1 already

* Update potentials and basis sets
- Use UZH TZV2P MOLOPT basis sets for H-Xe
- Use semi-core GTH PPs for some elements

* Always use ScaLAPACK for matrix multiplications instead of the default ELPA
* Write wavefunction restart file after each 5 SCF iteration steps (instead of 20)
* Add revised GTH PPs (GTH_POTENTIALS_PSI).
* Add protocol and database file for the revised GTH pseudopotentials
* Set EXTENDED_FFT_LENGTHS to `True`.
* Increase CUTOFF from 1200 to 2400
* Write notification about restarting file operations (LOG_PRINT_KEY).
* Gracefully stop calculation 5 min before time limit.
* Modify the restart handler.
* Add cell_ref generation based on protocol and ref work chain. (#284)
* Add cell_ref_scale_factor to verification-PBE-.. protocols.
* Protocol dict: move CP2K input into a separate subkey
* Update aiida_common_workflows/workflows/relax/cp2k/generator.py

Co-authored-by: Matthias Krack <matthias.krack@psi.ch>
Co-authored-by: Tiziano Müller <tm@dev-zero.ch>

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
+#