Protocols: Update k-point sampling protocols

Based on more extensive tests that also involved a broad range of smearings, a new set of protocols were devised: | Name | Smearing (Ry) | k-points distance (1/A) | |------------|---------------|-------------------------| | Precision | 0.0125 | 0.10 | | Efficiency | 0.0200 | 0.15 | | Fast | 0.0275 | 0.30 | Here we already update the values in the `PwBaseWorkChain` protocol file. In a future PR it would be nice to set up a system for protocol aliasing, so we can also change the names without breaking protocol methods downstream.
aiidateam · Dec 15, 2023 · 414bbe5 · 414bbe5
1 parent e9ce7a0
commit 414bbe5
Show file tree

Hide file tree

Showing 7 changed files with 16 additions and 12 deletions.
diff --git a/src/aiida_quantumespresso/workflows/protocols/pw/base.yaml b/src/aiida_quantumespresso/workflows/protocols/pw/base.yaml
@@ -24,7 +24,7 @@ default_inputs:
                 nosym: False
                 occupations: smearing
                 smearing: cold
-                degauss: 0.01
+                degauss: 0.02
             ELECTRONS:
                 electron_maxstep: 80
                 mixing_beta: 0.4
@@ -43,13 +43,17 @@ protocols:
             parameters:
                 CONTROL:
                     forc_conv_thr: 0.5e-4
+                SYSTEM:
+                    degauss: 0.0125
     fast:
         description: 'Protocol to perform the computation at low precision at minimal computational cost for testing purposes.'
-        kpoints_distance: 0.50
+        kpoints_distance: 0.30
         meta_parameters:
             conv_thr_per_atom: 0.4e-9
             etot_conv_thr_per_atom: 1.e-4
         pw:
             parameters:
                 CONTROL:
                     forc_conv_thr: 1.e-3
+                SYSTEM:
+                    degauss: 0.0275
diff --git a/tests/workflows/protocols/pw/test_bands/test_default.yml b/tests/workflows/protocols/pw/test_bands/test_default.yml
@@ -25,7 +25,7 @@ bands:
         mixing_beta: 0.4
         startingpot: file
       SYSTEM:
-        degauss: 0.01
+        degauss: 0.02
         ecutrho: 240.0
         ecutwfc: 30.0
         nosym: false
@@ -65,7 +65,7 @@ relax:
           electron_maxstep: 80
           mixing_beta: 0.4
         SYSTEM:
-          degauss: 0.01
+          degauss: 0.02
           ecutrho: 240.0
           ecutwfc: 30.0
           nosym: false
@@ -101,7 +101,7 @@ scf:
         electron_maxstep: 80
         mixing_beta: 0.4
       SYSTEM:
-        degauss: 0.01
+        degauss: 0.02
         ecutrho: 240.0
         ecutwfc: 30.0
         nosym: false

diff --git a/tests/workflows/protocols/pw/test_base/test_default.yml b/tests/workflows/protocols/pw/test_base/test_default.yml
@@ -22,7 +22,7 @@ pw:
       electron_maxstep: 80
       mixing_beta: 0.4
     SYSTEM:
-      degauss: 0.01
+      degauss: 0.02
       ecutrho: 240.0
       ecutwfc: 30.0
       nosym: false

diff --git a/tests/workflows/protocols/pw/test_relax/test_default.yml b/tests/workflows/protocols/pw/test_relax/test_default.yml
@@ -26,7 +26,7 @@ base:
         electron_maxstep: 80
         mixing_beta: 0.4
       SYSTEM:
-        degauss: 0.01
+        degauss: 0.02
         ecutrho: 240.0
         ecutwfc: 30.0
         nosym: false
@@ -59,7 +59,7 @@ base_final_scf:
         electron_maxstep: 80
         mixing_beta: 0.4
       SYSTEM:
-        degauss: 0.01
+        degauss: 0.02
         ecutrho: 240.0
         ecutwfc: 30.0
         nosym: false

diff --git a/tests/workflows/protocols/test_pdos/test_default.yml b/tests/workflows/protocols/test_pdos/test_default.yml
@@ -79,7 +79,7 @@ scf:
         electron_maxstep: 80
         mixing_beta: 0.4
       SYSTEM:
-        degauss: 0.01
+        degauss: 0.02
         ecutrho: 240.0
         ecutwfc: 30.0
         nosym: false

diff --git a/tests/workflows/protocols/xspectra/test_core/test_default.yml b/tests/workflows/protocols/xspectra/test_core/test_default.yml
@@ -41,7 +41,7 @@ scf:
         electron_maxstep: 80
         mixing_beta: 0.4
       SYSTEM:
-        degauss: 0.01
+        degauss: 0.02
         ecutrho: 240.0
         ecutwfc: 30.0
         nosym: false

diff --git a/tests/workflows/protocols/xspectra/test_crystal/test_default.yml b/tests/workflows/protocols/xspectra/test_crystal/test_default.yml
@@ -29,7 +29,7 @@ core:
           electron_maxstep: 80
           mixing_beta: 0.4
         SYSTEM:
-          degauss: 0.01
+          degauss: 0.02
           ecutrho: 240.0
           ecutwfc: 30.0
           nosym: false
@@ -105,7 +105,7 @@ relax:
           electron_maxstep: 80
           mixing_beta: 0.4
         SYSTEM:
-          degauss: 0.01
+          degauss: 0.02
           ecutrho: 240.0
           ecutwfc: 30.0
           nosym: false