Mercurial > repos > muon-spectroscopy-computational-project > pm_nq
comparison test-data/Si.param @ 0:16ef6bc73b17 draft
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 |
| parents | |
| children |
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| -1:000000000000 | 0:16ef6bc73b17 |
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| 1 task : geometryoptimisation | |
| 2 opt_strategy : speed | |
| 3 num_dump_cycles : 0 | |
| 4 cutoff_energy : 450 eV | |
| 5 elec_energy_tol : 1.0e-9 eV | |
| 6 write_cell_structure : true | |
| 7 max_scf_cycles : 100 | |
| 8 xc_functional : pbe | |
| 9 geom_max_iter : 100 | |
| 10 geom_force_tol : 0.05 | |
| 11 backup_interval : 3600 | |
| 12 continuation : default | |
| 13 write_formatted_density : true |