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

comparison test-data/config.yaml @ 0:ed74ddbf1e80 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_yaml_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:20:33 +0000
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1 poisson_r: 0.8
2 name: Si
3 charged: true
4 geom_steps: 300
5 vdw_scale: 0.5
6 calculator: uep
7 geom_force_tol: 0.05
8 out_folder: Si-out
9 supercell: 1
10 k_points_grid: [1,1,1]
11 max_scc_steps: 200
12 uep_gw_factor: 0.4
13 uep_chden: test.den_fmt
14 clustering_method: hier
15 clustering_hier_t: 0.2