Mercurial > repos > muon-spectroscopy-computational-project > pm_muairss_write
comparison test-data/Si.param @ 0:0679aeb7cefc draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_write commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Thu, 25 Aug 2022 16:19:08 +0000 |
| parents | |
| children |
comparison
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| -1:000000000000 | 0:0679aeb7cefc |
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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 |