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

comparison test-data/configdftb_t.yaml @ 0:0679aeb7cefc draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_write commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:19:08 +0000
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-1:000000000000 0:0679aeb7cefc
1 poisson_r: 1.18
2 name: Si
3 charged: true
4 geom_steps: 300
5 vdw_scale: 0.25
6 calculator: dftb+
7 geom_force_tol: 0.05
8 clustering_method: hier
9 clustering_hier_t: 0.2
10 out_folder: Si-out
11 dftb_set: 3ob-3-1
12 dftb_pbc: true
13 random_seed: 7357