diff --git a/src/aiida_sssp_workflow/protocol/convergence.yml b/src/aiida_sssp_workflow/protocol/convergence.yml index af8af6d..bd1c66e 100644 --- a/src/aiida_sssp_workflow/protocol/convergence.yml +++ b/src/aiida_sssp_workflow/protocol/convergence.yml @@ -40,7 +40,7 @@ fine: base: # base parameters is inherit by other process occupations: smearing - degauss: 0.0125 + 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 52cb925..769c8ac 100644 --- a/src/aiida_sssp_workflow/protocol/criteria.yml +++ b/src/aiida_sssp_workflow/protocol/criteria.yml @@ -78,7 +78,7 @@ efficiency: eos: mode: 0 - bounds: [0.0, 0.2] + bounds: [0.0, 0.2] eps: 1.0e-3 phonon_frequencies: