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view test-data/Si.param @ 1:f08b8c705e74 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 70a4d37ecdf5d586703cfc509922311e95d3205c
author muon-spectroscopy-computational-project
date Tue, 18 Jul 2023 13:26:57 +0000
parents 16ef6bc73b17
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