you can see the file of castep show the "***********"
+ Acoustic sum rule correction < 48.584409 cm-1 applied +
+ N Frequency irrep. ir intensity active raman intensity active +
+ (cm-1) ((D/A)**2/amu) (A**4) +
+ +
+ 1 -0.031332 a 0.0000000 N 0.0000000 N +
+ 2 -0.025363 b 0.0000000 N 0.0000000 N +
+ 3 -0.018034 c 0.0000000 N 0.0000000 N +
+ 4 105.194597 b 0.1168312 Y 0.0000000 N +
+ 5 124.437043 d 0.0000000 N 0.0000000 N +
+ 6 130.533362 c 4.7132418 Y 0.0000000 N +
+ 7 134.002179 e 0.0000000 N 26420254.4588089 Y +
+ 8 139.832350 d 0.0000000 N 0.0000000 N +
+ 9 145.434229 b 3.3278648 Y 0.0000000 N +
+ 10 153.317977 a 216.2305798 Y 0.0000000 N +
+ 11 169.041843 f 0.0000000 N 16450169.3177268 Y +
+ 12 169.101589 g 0.0000000 N 5750007.4101529 Y +
+ 13 169.237621 h 0.0000000 N 9001410.8756545 Y +
+ 14 173.529376 c 0.3653195 Y 0.0000000 N +
+ 15 182.280690 e 0.0000000 N 16516437.6113398 Y +
+ 16 200.125914 d 0.0000000 N 0.0000000 N +
+ 17 200.175740 h 0.0000000 N 144733.0959504 Y +
+ 18 206.856433 g 0.0000000 N 6528750.8550967 Y +
+ 19 208.822314 c 20.9913290 Y 0.0000000 N +
+ 20 210.567211 a 9.0889175 Y 0.0000000 N +
+ 21 212.665924 f 0.0000000 N 15867677.4115276 Y +
+ 22 213.284348 b 10.9428034 Y 0.0000000 N +
+ 23 227.928167 f 0.0000000 N 16666930.5185946 Y +
+ 24 230.701334 h 0.0000000 N 3721051.9032543 Y +
+ 25 232.521195 g 0.0000000 N 19851988.5765653 Y +
+ 26 237.430930 e 0.0000000 N 1916411.0973260 Y +
+ 27 248.877011 c 3.2779357 Y 0.0000000 N +
+ 28 255.439664 e 0.0000000 N 97341051.0074209 Y +
+ 29 277.677815 b 0.0059419 Y 0.0000000 N +
+ 30 279.100207 g 0.0000000 N 44731.1696503 Y +
+ 31 290.682514 g 0.0000000 N 647494.3426084 Y +
+ 32 303.047828 b 0.0615036 Y 0.0000000 N +
+ 33 307.723052 e 0.0000000 N 32617735.3881064 Y +
+ 34 313.660721 b 51.3196510 Y 0.0000000 N +
+ 35 317.421155 c 53.1071214 Y 0.0000000 N +
+ 36 320.318838 c 15.6438901 Y 0.0000000 N +
+ 37 330.679926 g 0.0000000 N 10986356.2874073 Y +
+ 38 333.971702 e 0.0000000 N 55198750.0371636 Y +
+ 39 368.313992 g 0.0000000 N 2803631.8368929 Y +
+ 40 368.796738 b 0.0946775 Y 0.0000000 N +
+ 41 371.871889 d 0.0000000 N 0.0000000 N +
+ 42 372.404931 a 13.0908584 Y 0.0000000 N +
+ 43 380.537087 e 0.0000000 N**************** Y +
+ 44 381.226070 h 0.0000000 N **************** Y +
+ 45 381.661648 f 0.0000000 N 54944474.6627546 Y +
+ 46 385.946666 g 0.0000000 N 2980582.9989499 Y +
+ 47 388.850536 c 52.8225818 Y 0.0000000 N +
+ 48 400.643514 e 0.0000000 N 98453368.7759200 Y +
+ 49 403.654885 b 57.0457853 Y 0.0000000 N +
+ 50 408.253437 c 137.7605864 Y 0.0000000 N +
+ 51 413.878264 f 0.0000000 N 67424376.7395308 Y +
+ 52 418.072675 d 0.0000000 N 0.0000000 N +
+ 53 421.349677 e 0.0000000 N 15434489.6500870 Y +
+ 54 424.403017 h 0.0000000 N **************** Y +
+ 55 424.838035 g 0.0000000 N 3500188.6059507 Y +
+ 56 425.666744 c 17.4674913 Y 0.0000000 N +
+ 57 435.667120 a 451.7405937 Y 0.0000000 N +
+ 58 443.374618 e 0.0000000 N 32909851.5229420 Y +
+ 59 444.234624 g 0.0000000 N 10323149.3673799 Y +
+ 60 451.752226 a 126.5950750 Y 0.0000000 N +
+ 61 454.186368 b 11.8040522 Y 0.0000000 N +
+ 62 473.810643 c 28.7516499 Y 0.0000000 N +
+ 63 478.608658 b 31.6952702 Y 0.0000000 N +
+ 64 482.793183 d 0.0000000 N 0.0000000 N +
+ 65 487.895603 h 0.0000000 N 91679314.9155910 Y +
+ 66 490.989027 f 0.0000000 N 1783457.3542348 Y +
+ 67 491.838001 g 0.0000000 N 5528788.7880954 Y +
+ 68 494.578988 e 0.0000000 N **************** Y +
+ 69 495.864446 c 1.3715704 Y 0.0000000 N +
+ 70 506.786813 d 0.0000000 N 0.0000000 N +
+ 71 507.964826 f 0.0000000 N 24096.8581404 Y +
+ 72 508.951221 e 0.0000000 N 38377539.9135744 Y +
+ 73 514.281010 b 1.8279541 Y 0.0000000 N +
+ 74 515.066952 h 0.0000000 N 84300955.3751235 Y +
+ 75 516.229000 g 0.0000000 N 16937379.9404979 Y +
+ 76 517.953599 b 138.4491601 Y 0.0000000 N +
+ 77 526.897551 a 15.7054759 Y 0.0000000 N +
+ 78 528.757318 g 0.0000000 N 45210844.7682824 Y +
+ 79 533.867833 e 0.0000000 N **************** Y +
+ 80 561.539013 c 15.5854015 Y 0.0000000 N +
+ 81 578.397321 b 99.2974538 Y 0.0000000 N +
+ 82 589.647348 c 60.7587036 Y 0.0000000 N +
+ 83 589.858903 e 0.0000000 N 46428204.1201273 Y +
+ 84 596.145638 g 0.0000000 N 1239120.4065363 Y +
First I optimised the struct(CaFe2O4),have no problem,follow the file of param
task : GeometryOptimization
comment : CASTEP calculation from Materials Studio
xc_functional : PBE
spin_polarized : false
opt_strategy : Default
page_wvfns : 0
cut_off_energy : 500.000000000000000
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 : 500
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 : 200
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
Then I calculated the raman follow the file of efield param
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 : 500.000000000000000
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 : 500
fix_occupancy : true
nextra_bands : 0
num_dump_cycles : 0
efield_ignore_molec_modes : crystal
efield_calc_ion_permittivity : true
phonon_max_cycles : 100
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
+ Acoustic sum rule correction < 48.584409 cm-1 applied +
+ N Frequency irrep. ir intensity active raman intensity active +
+ (cm-1) ((D/A)**2/amu) (A**4) +
+ +
+ 1 -0.031332 a 0.0000000 N 0.0000000 N +
+ 2 -0.025363 b 0.0000000 N 0.0000000 N +
+ 3 -0.018034 c 0.0000000 N 0.0000000 N +
+ 4 105.194597 b 0.1168312 Y 0.0000000 N +
+ 5 124.437043 d 0.0000000 N 0.0000000 N +
+ 6 130.533362 c 4.7132418 Y 0.0000000 N +
+ 7 134.002179 e 0.0000000 N 26420254.4588089 Y +
+ 8 139.832350 d 0.0000000 N 0.0000000 N +
+ 9 145.434229 b 3.3278648 Y 0.0000000 N +
+ 10 153.317977 a 216.2305798 Y 0.0000000 N +
+ 11 169.041843 f 0.0000000 N 16450169.3177268 Y +
+ 12 169.101589 g 0.0000000 N 5750007.4101529 Y +
+ 13 169.237621 h 0.0000000 N 9001410.8756545 Y +
+ 14 173.529376 c 0.3653195 Y 0.0000000 N +
+ 15 182.280690 e 0.0000000 N 16516437.6113398 Y +
+ 16 200.125914 d 0.0000000 N 0.0000000 N +
+ 17 200.175740 h 0.0000000 N 144733.0959504 Y +
+ 18 206.856433 g 0.0000000 N 6528750.8550967 Y +
+ 19 208.822314 c 20.9913290 Y 0.0000000 N +
+ 20 210.567211 a 9.0889175 Y 0.0000000 N +
+ 21 212.665924 f 0.0000000 N 15867677.4115276 Y +
+ 22 213.284348 b 10.9428034 Y 0.0000000 N +
+ 23 227.928167 f 0.0000000 N 16666930.5185946 Y +
+ 24 230.701334 h 0.0000000 N 3721051.9032543 Y +
+ 25 232.521195 g 0.0000000 N 19851988.5765653 Y +
+ 26 237.430930 e 0.0000000 N 1916411.0973260 Y +
+ 27 248.877011 c 3.2779357 Y 0.0000000 N +
+ 28 255.439664 e 0.0000000 N 97341051.0074209 Y +
+ 29 277.677815 b 0.0059419 Y 0.0000000 N +
+ 30 279.100207 g 0.0000000 N 44731.1696503 Y +
+ 31 290.682514 g 0.0000000 N 647494.3426084 Y +
+ 32 303.047828 b 0.0615036 Y 0.0000000 N +
+ 33 307.723052 e 0.0000000 N 32617735.3881064 Y +
+ 34 313.660721 b 51.3196510 Y 0.0000000 N +
+ 35 317.421155 c 53.1071214 Y 0.0000000 N +
+ 36 320.318838 c 15.6438901 Y 0.0000000 N +
+ 37 330.679926 g 0.0000000 N 10986356.2874073 Y +
+ 38 333.971702 e 0.0000000 N 55198750.0371636 Y +
+ 39 368.313992 g 0.0000000 N 2803631.8368929 Y +
+ 40 368.796738 b 0.0946775 Y 0.0000000 N +
+ 41 371.871889 d 0.0000000 N 0.0000000 N +
+ 42 372.404931 a 13.0908584 Y 0.0000000 N +
+ 43 380.537087 e 0.0000000 N
+ 44 381.226070 h 0.0000000 N
+ 45 381.661648 f 0.0000000 N 54944474.6627546 Y +
+ 46 385.946666 g 0.0000000 N 2980582.9989499 Y +
+ 47 388.850536 c 52.8225818 Y 0.0000000 N +
+ 48 400.643514 e 0.0000000 N 98453368.7759200 Y +
+ 49 403.654885 b 57.0457853 Y 0.0000000 N +
+ 50 408.253437 c 137.7605864 Y 0.0000000 N +
+ 51 413.878264 f 0.0000000 N 67424376.7395308 Y +
+ 52 418.072675 d 0.0000000 N 0.0000000 N +
+ 53 421.349677 e 0.0000000 N 15434489.6500870 Y +
+ 54 424.403017 h 0.0000000 N
+ 55 424.838035 g 0.0000000 N 3500188.6059507 Y +
+ 56 425.666744 c 17.4674913 Y 0.0000000 N +
+ 57 435.667120 a 451.7405937 Y 0.0000000 N +
+ 58 443.374618 e 0.0000000 N 32909851.5229420 Y +
+ 59 444.234624 g 0.0000000 N 10323149.3673799 Y +
+ 60 451.752226 a 126.5950750 Y 0.0000000 N +
+ 61 454.186368 b 11.8040522 Y 0.0000000 N +
+ 62 473.810643 c 28.7516499 Y 0.0000000 N +
+ 63 478.608658 b 31.6952702 Y 0.0000000 N +
+ 64 482.793183 d 0.0000000 N 0.0000000 N +
+ 65 487.895603 h 0.0000000 N 91679314.9155910 Y +
+ 66 490.989027 f 0.0000000 N 1783457.3542348 Y +
+ 67 491.838001 g 0.0000000 N 5528788.7880954 Y +
+ 68 494.578988 e 0.0000000 N
+ 69 495.864446 c 1.3715704 Y 0.0000000 N +
+ 70 506.786813 d 0.0000000 N 0.0000000 N +
+ 71 507.964826 f 0.0000000 N 24096.8581404 Y +
+ 72 508.951221 e 0.0000000 N 38377539.9135744 Y +
+ 73 514.281010 b 1.8279541 Y 0.0000000 N +
+ 74 515.066952 h 0.0000000 N 84300955.3751235 Y +
+ 75 516.229000 g 0.0000000 N 16937379.9404979 Y +
+ 76 517.953599 b 138.4491601 Y 0.0000000 N +
+ 77 526.897551 a 15.7054759 Y 0.0000000 N +
+ 78 528.757318 g 0.0000000 N 45210844.7682824 Y +
+ 79 533.867833 e 0.0000000 N **************** Y +
+ 80 561.539013 c 15.5854015 Y 0.0000000 N +
+ 81 578.397321 b 99.2974538 Y 0.0000000 N +
+ 82 589.647348 c 60.7587036 Y 0.0000000 N +
+ 83 589.858903 e 0.0000000 N 46428204.1201273 Y +
+ 84 596.145638 g 0.0000000 N 1239120.4065363 Y +
First I optimised the struct(CaFe2O4),have no problem,follow the file of param
task : GeometryOptimization
comment : CASTEP calculation from Materials Studio
xc_functional : PBE
spin_polarized : false
opt_strategy : Default
page_wvfns : 0
cut_off_energy : 500.000000000000000
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 : 500
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 : 200
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
Then I calculated the raman follow the file of efield param
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 : 500.000000000000000
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 : 500
fix_occupancy : true
nextra_bands : 0
num_dump_cycles : 0
efield_ignore_molec_modes : crystal
efield_calc_ion_permittivity : true
phonon_max_cycles : 100
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