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annotate test-data/Si.param @ 2:37a2a5686710 draft default tip

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 389608650050596b28bc0c055de9f98c513a6f65
author muon-spectroscopy-computational-project
date Fri, 26 Jul 2024 12:57:47 +0000
parents 16ef6bc73b17
children
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0
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
diff changeset
1 task : geometryoptimisation
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
diff changeset
2 opt_strategy : speed
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
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3 num_dump_cycles : 0
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
diff changeset
4 cutoff_energy : 450 eV
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
diff changeset
5 elec_energy_tol : 1.0e-9 eV
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
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6 write_cell_structure : true
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
diff changeset
7 max_scf_cycles : 100
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
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8 xc_functional : pbe
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
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9 geom_max_iter : 100
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
diff changeset
10 geom_force_tol : 0.05
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
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11 backup_interval : 3600
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
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12 continuation : default
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
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13 write_formatted_density : true