Problem in calculation for SHG in 2D-hBN

[zhizi]

Dear Experts,

I am writing to ask what the problem is when I am running the example scripts to calculate the BSE level SHG susceptibility for 2D-hBN. I have explicitly repeated the procedure using 5.2.0 version from the tutorial part you provided. The screened exchange collisions calculation seems to report no error while when I do

Code: Select all

yambo_nl -F 04_SHG_hsex.in -J 04_SHG_hsex,03_coll -C 04_SHG_hsex_files

it reports like this

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 <---> [01] MPI/OPENMP structure, Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.03] Reciprocal space
 <---> [02.04] K-grid lattice
 <---> Grid dimensions      :  10  10
 <---> [02.05] Energies & Occupations
 <---> [03] Transferred momenta grid and indexing
 <---> [04] Dipoles
 <--->  Index g0 smallest positive vectors in each direction:  15 13  3
 <--->  Index g0 smallest negative vectors in each direction:  10 12  2
 <---> Number of k-point in each direction:   10  10   1
 <---> [DIP] Database not correct or missing. To be computed
 <--->  Index g0 smallest positive vectors in each direction:  15 13  3
 <--->  Index g0 smallest negative vectors in each direction:  10 12  2
 <02s> Overlaps: |########################################| [100%] 02s(E) 02s(X)
 <02s> [WARNING] Covariant Dipoles not in 3d. Assuming non periodic system.
 <02s> Using forth order approximation for covariant dipoles
 <02s> Covariant Dipoles |########################################| [100%] --(E) --(X)
 <02s> Dipoles in real space |                                        | [000%] --(E) --(X)
 <02s> Dipoles in real space |########################################| [100%] --(E) --(X)
 <02s> [x,Vnl] computed using 2 projectors
 <03s> Dipoles: P and v (T) |########################################| [100%] --(E) --(X)

[ERROR] STOP signal received while in[04] Dipoles
[ERROR] Please run the calculation of em1s/d/x in a separate run

I wonder what caused this "dipole error" and thank you so much for your help.

Best,

Zhizi Guan
Faculty of Engineering, HKU

[claudio]

Dear Zhizi Guan

when you calculate SHG response you do not need to calculate the dielectric constant in the same run,
please remove "em1s" from your input and it will work.
In the while I updated the wiki with all the steps to get the SHG including excitons:

https://www.yambo-code.eu/wiki/index.ph ... -BSE_level

best
Claudio