Problem in calculation for SHG in 2D-hBN
Posted: Mon Sep 11, 2023 3:23 pm
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
it reports like this
I wonder what caused this "dipole error" and thank you so much for your help.
Best,
Zhizi Guan
Faculty of Engineering, HKU
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_filesCode: Select all
<---> [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
Best,
Zhizi Guan
Faculty of Engineering, HKU