Skip to content

Commit de8a137

Browse files
sunliang98Copilot
andauthored
Update docs/parameters.yaml
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
1 parent 2b4d596 commit de8a137

1 file changed

Lines changed: 1 addition & 1 deletion

File tree

docs/parameters.yaml

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -823,7 +823,7 @@ parameters:
823823
category: Electronic structure
824824
type: Real
825825
description: |
826-
It's the density threshold for electronic iteration. It represents the charge density error between two sequential densities from electronic iterations. This criterion is always enabled. If `scf_ene_thr` is set, SCF is considered converged only when both the charge-density criterion (`scf_thr`) and the total-energy criterion (`scf_ene_thr`) are satisfied. For local-orbital calculations, 1e-6 is usually accurate enough.
826+
It's the density threshold for electronic iteration. It represents the charge density error between two sequential densities from electronic iterations. This criterion is always enabled. If `scf_ene_thr` is set, the total-energy criterion (`scf_ene_thr`) is evaluated conditionally after the charge-density criterion (`scf_thr`) is satisfied, and not on the first iteration. For local-orbital calculations, 1e-6 is usually accurate enough.
827827
default_value: "1.0e-9 (plane-wave basis), or 1.0e-7 (localized atomic orbital basis)."
828828
unit: "Ry if scf_thr_type=1, dimensionless if scf_thr_type=2"
829829
availability: ""

0 commit comments

Comments
 (0)