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task : Single Point
comment : CASTEP calculation from PHONOPY
xc_functional : LDA
FINITE_BASIS_CORR : 0
WRITE_CHECKPOINT : NONE
spin_polarized : false
opt_strategy : Speed
page_wvfns : 0
cut_off_energy : 750.000000000000000
grid_scale : 1.750000000000000
fine_grid_scale : 3.00000000000000
elec_energy_tol : 1.000000000000000e-010
elec_eigenvalue_tol : 1.000000000000000e-007
max_scf_cycles : 120
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 : 5
num_dump_cycles : 0
geom_modulus_est : 500.000000000000000 GPa
calculate_ELF : false
calculate_stress : false
popn_calculate : false
calculate_hirshfeld : false
calculate_densdiff : false
pdos_calculate_weights : false
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