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

diff test-data/Si.param @ 0:16ef6bc73b17 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
author muon-spectroscopy-computational-project
date Fri, 03 Feb 2023 15:39:49 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.param	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,13 @@
+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