a Problem in calculating static screening

[kiwipedia]

Hi everyone,

I need to perform a BSE calculation, so I started by calculating the static screening. A strange issue has come up: when my k-mesh is set to 6×6×2 or 8×8×2, everything works fine, but when I increase the k-mesh to 12×10×2, instead of calculating the screening, I get an output file named 'r-screening_ypp.' I'm not sure what I’m doing wrong. I’ve attached my input and output files—could you help me identify the problem?


Best regards,
K-W Chang
PhD student
University of Cambridge

[Daniele Varsano]

Dear K-W Chang,

it is not clear why you get a ypp report, anyway the problem here is that yambo does not recognize your k grid as uniform:

Code: Select all

[WR./SAVE//ndb.kindx]
...
X grid is uniform                                : no

A uniform grid is needed to calculate the screening.

You can try to remove your ndb.kindx and rerun the setup adding the keyword NoDiagSC.
Look at the setup report file and check if the k grid is recognized as uniform.

Best,
Daniele

[kiwipedia]

Dear Daniele,

Thank you for your help. I tried your advise. For the k-mesh=12*10*2 case, now it's uniform (but for 12x12x2, it's still non-uniform).
Now I got another error message:

[ERROR] STOP signal received while in[04] Dipoles

[ERROR] Writing File ./screening//ndb.dipoles; Variable DIP_iR; NetCDF: HDF error

I’ve attached my new output files. Thank you for your concern to this issue.

Best regards,
K-W Chang
PhD student
University of Cambridge

[Daniele Varsano]

Dear K-W Chang,

I can see from the report you have a problem with the dipoles allocation.
Can you please post the input file you are using?

Best,
Daniele