Dear all

I have calculated many cif documents of α-fe2o3,but the first peak is Eg,different from the factor group analysis which is Ag. About 3 peaks is wrong,but the calculated position is quite similar to the experiment one.

this is the parament file

task : GeometryOptimization
comment : CASTEP calculation from Materials Studio
xc_functional : PBE
spin_polarized : false
opt_strategy : Default
page_wvfns : 0
cut_off_energy : 1.500000000000000e+003
grid_scale : 1.750000000000000
fine_grid_scale : 2.100000000000000
finite_basis_corr : 2
finite_basis_npoints : 3
elec_energy_tol : 1.000000000000000e-006
max_scf_cycles : 1500
fix_occupancy : true
nextra_bands : 0
num_dump_cycles : 0
geom_energy_tol : 1.000000000000000e-005
geom_force_tol : 0.030000000000000
geom_stress_tol : 0.050000000000000
geom_disp_tol : 1.000000000000000e-003
geom_max_iter : 100
geom_method : BFGS
fixed_npw : false
geom_modulus_est : 25.000000000000000 GPa
calculate_ELF : false
calculate_stress : true
popn_calculate : false
calculate_hirshfeld : false
calculate_densdiff : false
pdos_calculate_weights : false

task : Phonon+Efield
continuation : default
comment : CASTEP calculation from Materials Studio
xc_functional : PBE
spin_polarized : false
opt_strategy : Default
page_wvfns : 0
cut_off_energy : 1.500000000000000e+003
grid_scale : 1.750000000000000
fine_grid_scale : 2.100000000000000
finite_basis_corr : 0
elec_energy_tol : 1.000000000000000e-010
elec_eigenvalue_tol : 1.000000000000000e-009
max_scf_cycles : 1500
fix_occupancy : true
nextra_bands : 0
num_dump_cycles : 0
efield_ignore_molec_modes : crystal
efield_calc_ion_permittivity : true
phonon_max_cycles : 300
phonon_sum_rule_method : reciprocal
efield_energy_tol : 1.000000000000000e-005
excited_state_scissors : 0.000000000000000e+000
calculate_born_charges : true
born_charge_sum_rule : true
bs_max_iter : 250
efield_max_cycles : 500
calculate_raman : true
raman_range_low : 0.000000000000000e+000 cm-1
raman_range_high : 1.000000000000000e+004 cm-1
backup_interval : 900
pdos_calculate_weights : false
bs_write_eigenvalues : false