2D kpoint grid being interpreted as 3D

[arb83@cam.ac.uk]

Dear Daniele

I tried this but received the same error message. I assume there is nothing else to try?

Just so I understand what problems might occur if I increase the tolerance?

Best wishes,

Alan

[Daniele Varsano]

Dear Alan,
it is possible that such large tolerance mess up the indexes of Gvectors and it is not safe.
Anyway, it sounds very strange to me you solved the problem for the GW and not for BSE, as the G search should be the same.
I will try to reproduce your error in the next days and let you know. Can you provide the BSE input you are using? Please provide also the report file.

Best,
Daniele

[arb83@cam.ac.uk]

Dear Daniele

Please find the files attached. Many thanks for looking into this.

With best wishes,

Alan

[arb83@cam.ac.uk]

Final file now attached.

[arb83@cam.ac.uk]

Dear Daniele

I have had one additional thought. I tried rotating the unit cell so the first lattice vector was aligned with the x axis. The minimum value of GmG-(G-G') on the three axes is now

0.0 0.02285403 0.00090557337

Is there a way to quickly calculate GmG-(G-G') (i.e. without doing a full yambo initialisation and calculating the BSE dielectric). If yes then I could just try many different unit cells slightly rotated with respect to each other and see which give the minimum set of GmG-(G-G').

With best wishes,

Alan

[Daniele Varsano]

Dear Alan,

I had a deep look at your problem.
Forget all I told you before regarding the tolerance in the search of G-G1.
Your problem is related to the kpoint grid which is not seen at uniform using standard algorithm when searching k points index for the BSE.
You should solve the problem using the new algorithm, so adding the keyword NoDiagSC also in the BSE input.

Best,
Daniele

[arb83@cam.ac.uk]

Dear Daniele

Many thanks for this. This partly solved the problem but the code still does not run fully. Instead of getting stuck in the Transferred momenta grid calculation it now has an error in the BSE calculation. Specifically I received the following error messages:

"
<48s> P132-cpu-e-766: Response_T_space parallel ENVIRONMENT is incomplete. Switching to defaults
P132-cpu-e-766: [ERROR] STOP signal received while in :[07] Bethe Salpeter Equation @q1


[ERROR] STOP signal received while in :[07] Bethe Salpeter Equation @q1

[ERROR]Impossible to define an appropriate parallel structure
"

I have not defined a parallel environment as I was letting Yambo choose its defaults (which has been fine for everything else). I've been running the code on 160 cores. Is this to do with the newer algorithm? Either way could you suggest a way to progress please? Everything is the same apart from the additional line you asked me to put in.

With best wishes and thank you for all your help thus far,

Alan

[Daniele Varsano]

Dear Alan,
it seems you need to guide the code in defining a parallel structure.
If you send your input/report of the job reporting the error?
I will have a look.

Best,
Daniele

[arb83@cam.ac.uk]

Dear Daniele

Please find the files attached. Many thanks in advance.

With best wishes,

Alan

[arb83@cam.ac.uk]

Final file now attached.