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view test-data/config-dftb.yaml @ 3:03f4f2aaa91c draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_yaml_config commit 70a4d37ecdf5d586703cfc509922311e95d3205c
author muon-spectroscopy-computational-project
date Tue, 18 Jul 2023 13:27:20 +0000
parents 2d9b2ffec9d5
children
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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