Yambo Community Forum

Dear yambo developers

I'm trying to plot excitonic wavefunctions, but I get segmentation fault
If I turn on debug flags I get

"....
<---> [WF] Performing Wave-Functions I/O
<---> [FFT-EXCWF] Mesh size: 9 9 25
<---> [06.01] Excitonic Wave Function
<---> [06.01.01] Real-Space grid setup
<---> :: Extended grid : 81 81 25
<---> :: Hole position in the DL cell [cc]:-2.358869 -1.361893 -2.672699
<---> :: position in the FFT grid [cc]:-.6873E-4 -.7369E-4 0.4778E-3
At line 378 of file excitons_driver.f90
Fortran runtime error: Index '-30101' of dimension 2 of array 'r_cell_cc' outside of expected range (1:164025)
...."

my BSE optical spectra is fine, and also the excitonic energies.

I attach my yambo, pwscf and ypp input files and the r_setup and the r_optics_bse_bsk_bss_em1d_ppa reports

javad

Dear Javad,

there is a problem on the position of the hole in the FFT grid. No idea what is going wrong there.
We need to reproduce the error.
Best,
Daniele

Dear Daniele

I solved the problem, ypp does not accept negative positions,
so I put my hole on an atom with positive coordinates and everything works.

I think it should be nice if you can add a small piece of code that translates automatically
the hole position to the positive Brillouin zone

regards
Javad

Dear Javad,
thanks for noticing it, I will have a look to it and if it is the case we will fix it allowing negative values in the unit cell (not Briloluin zone).
Thanks again for reporting.
Daniele