👌 PdosWorkChain: Update protocols for improved accuracy

Update the Brillouin zone sampling algorithm and adjust the `deltaE` parameter for DOS and pDOS to 0.01. The optimized tetrahedron method is now selected as recommended by the Quantum ESPRESSO documentation for improved efficiency and accuracy. Additionally, tightening the energy grid helps mitigate the issue of skipping semicore states in certain cases. Co-authored-by: Andres Ortega-Guerrero <[email protected]> Co-authored-by: Michail Minotakis <[email protected]>
aiidateam · Feb 3, 2025 · 8a13266 · 8a13266
1 parent bcd5508
commit 8a13266
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Showing 4 changed files with 9 additions and 9 deletions.
diff --git a/src/aiida_quantumespresso/workflows/pdos.py b/src/aiida_quantumespresso/workflows/pdos.py
@@ -134,8 +134,8 @@ def validate_nscf(value, _):
     parameters = value['pw']['parameters'].get_dict()
     if parameters.get('CONTROL', {}).get('calculation', 'scf') != 'nscf':
         return '`CONTOL.calculation` in `nscf.pw.parameters` is not set to `nscf`.'
-    if parameters.get('SYSTEM', {}).get('occupations', None) != 'tetrahedra':
-        return '`SYSTEM.occupations` in `nscf.pw.parameters` is not set to `tetrahedra`.'
+    if not parameters.get('SYSTEM', {}).get('occupations', '').startswith('tetrahedra'):
+        return '`SYSTEM.occupations` in `nscf.pw.parameters` is not set to one of the `tetrahedra` options.'
 
 
 def validate_dos(value, _):

diff --git a/src/aiida_quantumespresso/workflows/protocols/pdos.yaml b/src/aiida_quantumespresso/workflows/protocols/pdos.yaml
@@ -13,12 +13,12 @@ default_inputs:
                     calculation: nscf
                     restart_mode: from_scratch
                 SYSTEM:
-                    occupations: tetrahedra
+                    occupations: tetrahedra_opt
                     nosym: True
     dos:
         parameters:
             DOS:
-                DeltaE: 0.02
+                DeltaE: 0.01
         metadata:
             options:
                 resources:
@@ -28,7 +28,7 @@ default_inputs:
     projwfc:
         parameters:
             PROJWFC:
-                DeltaE: 0.02
+                DeltaE: 0.01
         metadata:
             options:
                 resources:

diff --git a/tests/workflows/protocols/test_pdos.py b/tests/workflows/protocols/test_pdos.py
@@ -51,7 +51,7 @@ def test_electronic_type(get_pdos_generator_inputs):
     builder = PdosWorkChain.get_builder_from_protocol(
         **get_pdos_generator_inputs, electronic_type=ElectronicType.INSULATOR
     )
-    for namespace, occupations in zip((builder.scf, builder.nscf), ('fixed', 'tetrahedra')):
+    for namespace, occupations in zip((builder.scf, builder.nscf), ('fixed', 'tetrahedra_opt')):
         parameters = namespace['pw']['parameters'].get_dict()
         assert parameters['SYSTEM']['occupations'] == occupations
         assert 'degauss' not in parameters['SYSTEM']

diff --git a/tests/workflows/protocols/test_pdos/test_default.yml b/tests/workflows/protocols/test_pdos/test_default.yml
@@ -9,7 +9,7 @@ dos:
       withmpi: true
   parameters:
     DOS:
-      DeltaE: 0.02
+      DeltaE: 0.01
 nscf:
   kpoints_distance: 0.1
   kpoints_force_parity: false
@@ -39,7 +39,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nosym: true
-        occupations: tetrahedra
+        occupations: tetrahedra_opt
     pseudos:
       Si: Si<md5=57fa15d98af99972c7b7aa5c179b0bb8>
 projwfc:
@@ -52,7 +52,7 @@ projwfc:
       withmpi: true
   parameters:
     PROJWFC:
-      DeltaE: 0.02
+      DeltaE: 0.01
 scf:
   kpoints_distance: 0.15
   kpoints_force_parity: false