Mercurial > repos > muon-spectroscopy-computational-project > pm_yaml_config

view test-data/config-dftb.yaml @ 2:2d9b2ffec9d5 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_yaml_config commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
author muon-spectroscopy-computational-project
date Fri, 03 Feb 2023 15:40:12 +0000
parents
children
line wrap: on
line source

poisson_r: 0.8
name: struct
charged: true
geom_steps: 30
vdw_scale: 0.5
calculator: dftb+
geom_force_tol: 0.05
out_folder: muon-airss-out
supercell: 1
k_points_grid: [1,1,1]
max_scc_steps: 200
dftb_set: 3ob-3-1
dftb_optionals: []
dftb_pbc: true
clustering_method: hier
clustering_hier_t: 0.3