Yambo 5.0.3 finite-q BSE exciton interpolation error

[cguo17]

Dear Developers,

Recently I performed a finite q BSE calculation for bulk hBN with Yambo 5.0.3 (attachment "bulk_hBN_interpolate_exciton_dispersion.rar"). Following the instruction of Yambo Tutorial of exciton plot http://www.yambo-code.org/wiki/index.ph ... e_excitons, I can interpolate exciton dispersion along certain k-path ("kpth"), but I get error information when interpolating on a given regular grid by setting

Code: Select all

INTERP_Grid

:

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[ERROR] STOP signal received while in[07] Excitons Interpolation
[ERROR]Wrong grid dimension

So I look into the related source code and try to allocate this issue. It seems there's problem when read in the original q-grid and initializing variable "GRID_q", but I still can't determine the exact issue to fix this error.

Also, there's a second question related to phonon-assisted density of states tutorial http://www.yambo-code.org/wiki/index.ph ... emperature: is it require exciton dispersion on full BZ? Is it possible to get phonon-assisted density of states with interpolation results of certain k-path to reproduce the results of the tutorial?

It would be very helpful if we can get any suggestion with these questions. Thank you so much!

Best, Chunhao

--
Chunhao Guo
Ph.D. Candidate
Department of Chemistry and Biochemistry
University of California-Santa Cruz
https://yuanping.chemistry.ucsc.edu/gro ... hunhao-guo

[claudio]

Dear Chunhao,

the interpolation on grid is present only in version 5.1, that we will release soon.

>Also, there's a second question related to phonon-assisted density of states tutorial http://www.yambo-code.org/wiki/index.ph ... emperature: is it require exciton dispersion on full BZ? Is it possible to get phonon-assisted >density of states with interpolation results of certain k-path to reproduce the results of the tutorial?

other users asked the same question, in principle the code could work with a regular sub-grid, but it is not implemented yet, we will consider it in a new version

best
Claudio