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comment : CASTEP calculation from Materials Studio
task : SinglePoint
xc_functional : PW91
spin_polarized : false
opt_strategy : Default
page_wvfns :        0
cut_off_energy :      520.000000000000000
grid_scale :        1.750000000000000
finite_basis_corr :        0
elec_energy_tol :   2.000000000000000e-006
max_scf_cycles :      100
fix_occupancy : false
metals_method : dm
mixing_scheme : Pulay
mix_charge_amp :        0.500000000000000
mix_charge_gmax :        1.500000000000000
mix_history_length :       20
nextra_bands :       39
smearing_width :        0.100000000000000
calculate_stress : false
popn_calculate : false
calculate_densdiff : true
pdos_calculate_weights : false
num_dump_cycles : 0

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%BLOCK LATTICE_CART
       7.552000000000000       0.000000000000000       0.000000000000000
       0.000000000000000       7.552000000000000       0.000000000000000
       0.000000000000000       0.000000000000000       9.486000000000001
%ENDBLOCK LATTICE_CART

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