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view test-data/configdftb_t.yaml @ 1:150301c057b0 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_write commit 1f0d5da860dd5cd0ffceac7a292773ed53617324
author muon-spectroscopy-computational-project
date Thu, 15 Sep 2022 10:20:27 +0000
parents 0679aeb7cefc
children
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poisson_r: 1.18
name: Si
charged: true
geom_steps: 300
vdw_scale: 0.25
calculator: dftb+
geom_force_tol: 0.05
clustering_method: hier
clustering_hier_t: 0.2
out_folder: Si-out
dftb_set: 3ob-3-1
dftb_pbc: true
random_seed: 7357