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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
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poisson_r: 0.8
name: struct
charged: true
geom_steps: 30
vdw_scale: 0.5
calculator: all
geom_force_tol: 0.05
out_folder: muon-airss-out
supercell: 1
k_points_grid: [1,1,1]
max_scc_steps: 200
uep_gw_factor: 5.0
castep_command: castep.serial
mu_symbol: H:mu
dftb_set: 3ob-3-1
dftb_optionals: []
dftb_pbc: true
clustering_method: hier
clustering_hier_t: 0.3