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view test-data/Si.param @ 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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task : geometryoptimisation
opt_strategy : speed
num_dump_cycles : 0
cutoff_energy : 450 eV
elec_energy_tol : 1.0e-9 eV
write_cell_structure : true
max_scf_cycles : 100
xc_functional : pbe
geom_max_iter : 100
geom_force_tol : 0.05
backup_interval : 3600
continuation : default 
write_formatted_density : true