task : SinglePoint energy_unit : eV ! Unit of energies written to <>.castep length_unit : ang ! Unit for length output force_unit : eV/ang ! Unit for force output cut_off_energy : 490 eV ! xc_functional : pw91 ! nup : 25 ! Spin up electrons ndown : 25 ! Spin down electrons fix_occupancy : true ! Calculation method will be EDFT=ensemble dft iprint : 1 ! Level of output elec_energy_tol : 1.0e-9 eV ! Tolerance for total energy convergence PER ATOM max_SCF_cycles : 250 ! Maximum number of SCF cycles num_dump_cycles : 5 ! SCF cycles between dumps - default value is 5