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0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 %ENDBLOCK SYMMETRY_OPS FIX_ALL_CELL : true FIX_COM : false %BLOCK IONIC_CONSTRAINTS %ENDBLOCK IONIC_CONSTRAINTS %BLOCK EXTERNAL_EFIELD 0.0000000000 0.0000000000 0.0000000000 %ENDBLOCK EXTERNAL_EFIELD %BLOCK EXTERNAL_PRESSURE 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 %ENDBLOCK EXTERNAL_PRESSURE %BLOCK SPECIES_MASS B 10.8100004196 O 15.9989995956 Sr 87.6200027466 %ENDBLOCK SPECIES_MASS %BLOCK SPECIES_POT B B_00.recpot O O_00.recpot Sr Sr_00.recpot %ENDBLOCK SPECIES_POT %BLOCK SPECIES_LCAO_STATES B 2 O 2 Sr 4 %ENDBLOCK SPECIES_LCAO_STATES param file for geometry optimization: comment : CASTEP calculation from Materials Studio task : GeometryOptimization xc_functional : PBE spin_polarized : false opt_strategy : Default page_wvfns : 0 cut_off_energy : 900.000000000000000 grid_scale : 2.000000000000000 fine_grid_scale : 3.000000000000000 finite_basis_corr : 0 elec_energy_tol : 5.000000000000000e-007 max_scf_cycles : 1000 fix_occupancy : true metals_method : dm mixing_scheme : Pulay mix_charge_amp : 0.500000000000000 mix_charge_gmax : 1.500000000000000 mix_history_length : 20 nextra_bands : 0 geom_energy_tol : 5.000000000000000e-006 geom_force_tol : 0.010000000000000 geom_stress_tol : 0.020000000000000 geom_disp_tol : 5.000000000000000e-004 geom_max_iter : 1000 geom_method : BFGS fixed_npw : false calculate_ELF : false calculate_stress : false popn_calculate : false calculate_hirshfeld : false calculate_densdiff : false pdos_calculate_weights : false num_dump_cycles : 0 param file for optics calculation: task : Optics continuation : default spin_polarized : false elec_energy_tol : 5.000000000000000e-007 cut_off_energy : 900.000000000000000 xc_functional : PBE optics_nextra_bands : 500 bs_eigenvalue_tol : 1.000000000000000e-005 calculate_stress : false calculate_ELF : false popn_calculate : false calculate_hirshfeld : false calculate_densdiff : false pdos_calculate_weights : false num_dump_cycles : 0 bs_write_eigenvalues : true K-point: MP_GRID : 2 6 4 MP_OFFSET : 0.000000000000000e+000 0.000000000000000e+000 0.000000000000000e+000 %BLOCK KPOINT_IMAGES 8 1 2 3 4 5 6 7 8 8 1 2 3 4 5 6 7 8 8 1 2 3 4 5 6 7 8 8 1 2 3 4 5 6 7 8 8 1 2 3 4 5 6 7 8 8 1 2 3 4 5 6 7 8 %ENDBLOCK KPOINT_IMAGES