Si example error

[TiacWei]

I successfully tested the SiC example, confirming that the installation of elphbolt is working correctly. I then proceeded with the Si example, calculating all necessary inputs as required by myself.
However, I encountered the following error:

"___________________________________________________________________________
________________________________________________Calculating interactions...
plasmon energy = Infinity
#q-vecs = 2
#q-vecs/image <= 1
At line 102 of file ././src/delta.f90
Fortran runtime error: Index '4' of dimension 3 of array 'tetra_evals' above upper bound of 3

Error termination. Backtrace:
At line 102 of file ././src/delta.f90
Fortran runtime error: Index '4' of dimension 3 of array 'tetra_evals' above upper bound of 3
Error termination. Backtrace:
#0 0x42be3b in __delta_MOD_delta_fn_tetra
at ././src/delta.f90:102
#0 0x42be3b in __delta_MOD_delta_fn_tetra
at ././src/delta.f90:102
#1 0x4bc5ec in spectral_head_polarizability_3d
at ././src/screening.f90:231
#2 0x4bc5ec in __screening_module_MOD_calculate_rpa_dielectric_3d_g0_qpath
at ././src/screening.f90:353
#1 0x4bc5ec in spectral_head_polarizability_3d
at ././src/screening.f90:231
#2 0x4bc5ec in __screening_module_MOD_calculate_rpa_dielectric_3d_g0_qpath
at ././src/screening.f90:353"

I think it may be caused by epw. The input for epw.in is as

&inputepw
prefix = 'si'
amass(1) = 28.086
asr_typ = 'simple'

outdir = 'siepw/'

elph = .t.
kmaps = .f.
epbwrite = .t.
epbread = .f.

etf_mem = 1
epwwrite = .t.
epwread = .f.

nbndsub = 8

wannierize = .t.
num_iter = 1000
dis_win_max = 17.5
dis_froz_max = 9.5
proj(1) = 'Si:sp3'

wdata(1) = 'conv_tol = 1.0E-12'
wdata(2) = 'dis_num_iter = 600'
wdata(3) = 'dis_mix_ratio = 0.5d0'
wdata(4) = 'dis_conv_tol = 1.0d-11'
wdata(5) = 'num_print_cycles = 50'

elecselfen = .false.
phonselfen = .false.
a2f = .false.

dvscf_dir = '../phonon_output/save/'
filqf = 'highsymkpts.txt'
filkf = 'highsymkpts.txt'

nk1 = 12
nk2 = 12
nk3 = 12

nq1 = 6
nq2 = 6
nq3 = 6

/
16 cartesian
0.000000000 0.000000000 0.000000000
-0.166666667 0.166666667 -0.166666667
-0.333333333 0.333333333 -0.333333333
0.500000000 -0.500000000 0.500000000
0.000000000 0.333333333 0.000000000
-0.166666667 0.500000000 -0.166666667
0.666666667 -0.333333333 0.666666667
0.500000000 -0.166666667 0.500000000
0.333333333 0.000000000 0.333333333
0.000000000 0.666666667 0.000000000
0.833333333 -0.166666667 0.833333333
0.666666667 -0.000000000 0.666666667
0.000000000 -1.000000000 0.000000000
0.666666667 -0.333333333 1.000000000
0.500000000 -0.166666667 0.833333333
-0.333333333 -1.000000000 0.000000000

I’ve reviewed the input files and compared them with those used in the SiC example, but I haven’t been able to resolve the issue. Could you provide any insights or suggestions on how to fix this?

[nakib]

Dear @TiacWei,

Thanks for letting me know. I mistakenly left some uncommented lines in the app/elphbolt.f90. I removed them now. Your calculation should now proceed once you pull and build the new version. Let me know if you have further troubles.

Best,
Nakib