From 7891f5827b8fdee563e6b2b2290133dec2b56569 Mon Sep 17 00:00:00 2001 From: Jusong Yu Date: Tue, 26 Nov 2024 17:36:11 +0100 Subject: [PATCH] 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. --- src/aiida_sssp_workflow/protocol/convergence.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/aiida_sssp_workflow/protocol/convergence.yml b/src/aiida_sssp_workflow/protocol/convergence.yml index 7f0241c..59241ba 100644 --- a/src/aiida_sssp_workflow/protocol/convergence.yml +++ b/src/aiida_sssp_workflow/protocol/convergence.yml @@ -6,7 +6,7 @@ balanced: base: # base parameters is inherit by other process occupations: smearing degauss: 0.02 # balanced protocol of qe -> gabriel - smearing: fd + smearing: cold conv_thr_per_atom: 1.0e-8 kpoints_distance: 0.2 # balanced protocol of qe -> gabriel mixing_beta: 0.4