QP corrections error

[sunxl]

Dear all,

I am currently using version 5.3.0 to calculate GW-BSE-SHG. After successfully completing the GW calculation, I corrected the band gap using ndb.QP and also successfully completed the calculation of the BSE absorption spectrum. However, when I used QP to correct the IPA-SHG calculation, I found that there was an error when reading the ndb.QP file. Could you please tell me what the problem is? The input and output files for calculating the BSE absorption spectrum and the QP-SHG have been placed in the attachment.

[ERROR] STOP signal received while in[05.01] External/Internal QP corrections
[ERROR] Writing File ./shg-ipa//ndb.QP_interpolated; Variable NOT DEFINED; Permission denied

Best,
sunxl

[Daniele Varsano]

Dear Sunxl,
This kind of error generally appears when the code tries to write a variable into a database (ndb.QP_interpolated in this case) which was not correctly initialized. This is done via specific calls to netcdf subroutines inside the source code.

The suggestion is to try running on fewer mpi tasks, to see if the issue remains there.

Best,

Daniele