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

view test-data/Si.param @ 2:8e5dbded3070 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_write commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
author muon-spectroscopy-computational-project
date Fri, 03 Feb 2023 15:39:39 +0000
parents 0679aeb7cefc
children
line wrap: on
line source

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