Using cold smearing for convergence test (#244)

For the balanced protocol, the smearing width is 0.02 and it is supposed to be used with cold smearing. The fermi-dirac smearing requires a smaller width such as 0.0045 used in EOS calculations of transferibility workflows.
aiidateam · Dec 3, 2024 · 38e5ebd · 38e5ebd
1 parent f4aed10
commit 38e5ebd
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Showing 2 changed files with 8 additions and 11 deletions.
diff --git a/src/aiida_sssp_workflow/protocol/convergence.yml b/src/aiida_sssp_workflow/protocol/convergence.yml
@@ -6,9 +6,9 @@ balanced:
     base:   # base parameters is inherit by other process
         occupations: smearing
         degauss: 0.02   # balanced protocol of qe -> gabriel
-        smearing: fd
-        conv_thr_per_atom: 1.0e-8
-        kpoints_distance: 0.2  # balanced protocol of qe -> gabriel
+        smearing: cold
+        conv_thr_per_atom: 2.0e-10
+        kpoints_distance: 0.15  # balanced protocol of qe -> gabriel
         mixing_beta: 0.4
 
     cohesive_energy:
@@ -36,11 +36,11 @@ balanced:
 
 fine:
     name: fine
-    description: The balanced protocol from Gabriel
+    description: The fine protocol from Gabriel
 
     base:   # base parameters is inherit by other process
         occupations: smearing
-        degauss: 0.0125   # balanced protocol of qe -> gabriel
+        degauss: 0.0125   
         smearing: fd
         conv_thr_per_atom: 1.0e-9
         kpoints_distance: 0.1  # fine protocol of qe -> gabriel

diff --git a/src/aiida_sssp_workflow/protocol/criteria.yml b/src/aiida_sssp_workflow/protocol/criteria.yml
@@ -11,9 +11,8 @@ standard:
 
     eos:
         mode: 0
-        bounds: [0.0, 0.2]  # when absolute error < 0.2 meV/atom
+        bounds: [0.0, 0.2]  # when absolute error
         eps: 1.0e-3
-        unit: meV/atom
 
     phonon_frequencies:
         mode: 0
@@ -79,9 +78,8 @@ efficiency:
 
     eos:
         mode: 0
-        bounds: [0.0, 0.2]  # when absolute error < 0.2 meV/atom
+        bounds: [0.0, 0.2]  
         eps: 1.0e-3
-        unit: meV/atom
 
     phonon_frequencies:
         mode: 0
@@ -113,9 +111,8 @@ precision:
 
     eos:
         mode: 0
-        bounds: [0.0, 0.2]  # when absolute error < 0.2 meV/atom
+        bounds: [0.0, 0.2]
         eps: 1.0e-3
-        unit: meV/atom
 
     phonon_frequencies:
         mode: 0