Finding the Muon Stopping Site using PyMuonSuite
Version 1

Workflow Type: Galaxy

Finding potential muon stopping sites in crystalline copper

Inputs

ID Name Description Type
Copper-out.cell Copper-out.cell CASTEP structural file for the relaxed host material
  • File
Copper.castep Copper.castep main CASTEP output file
  • File
Copper.den_fmt Copper.den_fmt CASTEP charge density file
  • File

Steps

ID Name Description
3 PyMuonSuite AIRSS UEP Optimise Galaxy tool used to: load the CASTEP files; complete the Generation parameters to set up the creation of randomly populated muonated structures; and complete the Optimisation parameters to set up the relaxation the electrostatic forces of the muon in each of the randomly populated muonated structures. toolshed.g2.bx.psu.edu/repos/muon-spectroscopy-computational-project/pm_uep_opt/pm_uep_opt/0.3.0+galaxy1
4 PyMuonSuite AIRSS Cluster toolshed.g2.bx.psu.edu/repos/muon-spectroscopy-computational-project/pm_muairss_read/pm_muairss_read/0.3.0+galaxy0

Outputs

ID Name Description Type
All muons in host material All muons in host material n/a
  • File

Version History

Version 1 (earliest) Created 15th Feb 2024 at 11:52 by Paul De Geest

Initial commit


Open master d182ca2
help Creators and Submitter
Creator
  • Leandro Liborio
Additional credit

Muon Spectroscopy Computational Project

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License
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Views: 688

Created: 15th Feb 2024 at 11:52

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