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

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

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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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1:6f271bc31aa8 2:2d9b2ffec9d5
1 poisson_r: 0.8
2 name: struct
3 charged: true
4 geom_steps: 30
5 vdw_scale: 0.5
6 calculator: dftb+
7 geom_force_tol: 0.05
8 out_folder: muon-airss-out
9 supercell: 1
10 k_points_grid: [1,1,1]
11 max_scc_steps: 200
12 dftb_set: 3ob-3-1
13 dftb_optionals: []
14 dftb_pbc: true
15 clustering_method: hier
16 clustering_hier_t: 0.3