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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
parents ed74ddbf1e80
children
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poisson_r: 0.8
name: Si
charged: true
geom_steps: 300
vdw_scale: 0.5
calculator: uep
geom_force_tol: 0.05
out_folder: Si-out
supercell: 1
k_points_grid: [1,1,1]
max_scc_steps: 200
uep_gw_factor: 0.4
uep_chden: test.den_fmt
clustering_method: hier
clustering_hier_t: 0.2