atat-mirror/glue/castep/castep.wrap

13 lines
221 B
Plaintext

[cell]
kpoints_mp_spacing = 0.04
symmetry_generate
snap_to_symmetry
[param]
task = Geometry Optimisation
basis_precision = precise
grid_scale = 2.0
fine_grid_scale = 3.0
elec_energy_tol = 0.0000001 eV
geom_max_iter = 50