👌 PdosWorkChain: Update protocols for improved accuracy

Update the Briollouin 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 <34098967+AndresOrtegaGuerrero@users.noreply.github.com>
Co-authored-by: Michail Minotakis <mminotakis@gmail.com>

Author: 2 people

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, _):

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:

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']

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