Mercurial > repos > muon-spectroscopy-computational-project > pm_uep_opt
view test-data/Si.cell @ 4:ec5f6b22417c draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Tue, 18 Jul 2023 13:27:15 +0000 |
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# CELL file written 11:14:42 (GMT-0.0) 17th February 2021 from run Si %BLOCK lattice_cart ANG 5.47538171155659 0.530767321973160E-35 -0.131324260787022E-34 0.530767321973160E-35 5.47538171155659 0.313104997179767E-35 -0.131324260787022E-34 0.313104997179767E-35 5.47538171155659 %ENDBLOCK lattice_cart %BLOCK cell_constraints 1 1 1 0 0 0 %ENDBLOCK cell_constraints %BLOCK positions_frac Si 0.000000000000000 0.000000000000000 0.000000000000000 Si 0.000000000000000 0.500000000000000 0.500000000000000 Si 0.250000000000000 0.250000000000000 0.250000000000000 Si 0.500000000000000 0.000000000000000 0.500000000000000 Si 0.250000000000000 0.750000000000000 0.750000000000000 Si 0.750000000000000 0.250000000000000 0.750000000000000 Si 0.750000000000000 0.750000000000000 0.250000000000000 Si 0.500000000000000 0.500000000000000 0.000000000000000 %ENDBLOCK positions_frac FIX_COM : true %BLOCK species_pot Si 3|1.8|5|6|7|30:31:32 %ENDBLOCK species_pot SYMMETRY_TOL : 0.001000 %BLOCK symmetry_ops # Symm. op. 1 E 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 %ENDBLOCK symmetry_ops kpoint_mp_grid : 2 2 2