wbse only support wannier basis?

[ShiminZhang21]

Dear west team,

I have a question about the BSE in West.

I tried to use "localization: N " when running the wbse_init.x and then do wbse.x for BSE spectrum.

But the Error message shows:
Error in routine pdep_read (1):
Cannot read file: ./pdep_512.wbse_init.save/int_W000001_000001_1.dat

Does that mean the current BSE implementation only support wannier basis?

Best,
Shimin

[ShiminZhang21]

Hi,
I used the C60 example to test the non-localized orbital option. When i use localization: N for BSE calculation, the wbse_init.x can not generate the int_W*.dat files.
I used the standard input from example, except changed the localization setting:

"""
input_west:
outdir: ./

wbse_init_control:
wbse_init_calculation: S
bse_method: PDEP
n_pdep_eigen_to_use: 720
localization: N
overlap_thr: 0.001
"""

from the attached wbse_init.out It skipped all the sections

The problem is from Wbse/calc_tau.f90 , the int_W suppose to be written in parameter tau and written by this call;
CALL pdep_merge_and_write_G(fname,tau)

I don't know why the it failed without any error message.

wbse_init.out.txt

[vyu16]

Thanks for reporting.

In case of localization: N, the code should ignore overlap_thr but right now the code uses overlap_thr incorrectly. This will be fixed in the upcoming release of WEST.

For now just remove overlap_thr: 0.001 from your input.

[ShiminZhang21]

Thank you!
after remove the overlap_thr the int_W can be generated.