diff --git a/src/aiida_sssp_workflow/protocol/convergence.yml b/src/aiida_sssp_workflow/protocol/convergence.yml index 7f0241c..af8af6d 100644 --- 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 index d91b8a6..52cb925 100644 --- 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