From fc242c7239228007a3de2d3cd906c3c975d4df0c Mon Sep 17 00:00:00 2001 From: Jusong Yu Date: Tue, 23 Jan 2024 02:18:51 +0100 Subject: [PATCH] Update opsp protocol (#237) --- aiida_sssp_workflow/protocol/precision.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/aiida_sssp_workflow/protocol/precision.yml b/aiida_sssp_workflow/protocol/precision.yml index 08d3f46f..b6cea302 100644 --- a/aiida_sssp_workflow/protocol/precision.yml +++ b/aiida_sssp_workflow/protocol/precision.yml @@ -33,7 +33,7 @@ opsp: degauss: 0.0045 smearing: fd conv_thr_per_atom: 1.0e-8 - kpoints_distance: 0.2 + kpoints_distance: 0.06 mixing_beta: 0.4 - scale_count: 7 - scale_increment: 0.02 + scale_count: 5 + scale_increment: 0.03