Yambo Community Forum

Dear all,

I am doing the GW calculations of 2D heterostructure using the Yambo 4.5.1. However, I found one error: the Yambo always stopped at Step 4 without any error messages:

' [04] Dipoles
============
[WARNING] DIPOLES database not correct or not present
[RD./SAVE//ns.kb_pp_pwscf]----------------------------------
Fragmentation :yes
- S/N 002308 -------------------------- v.04.05.01 r.00165 -

[WARNING] [x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file
[WF-Oscillators/G space loader] Normalization (few states) min/max : 10.00000 -1.00000'

Anyone know the reason? I found the similar error reported before. (viewtopic.php?t=1691). As the post suggested, I have modified the used cores but it does not work.

The input and output files have been attached.
I would be very glad for any response.

Best regards,

Dear yanjiaxu,

There is not enough information to understand what the problem is: can you inspect the LOG files and see if there is some error message in ine of the log files? can you post the last few lines of one of the log files?

Anyway:
1) You can try to rename ns.kb_pp_pwscf in the SAVE directory and see if the code runs.
2) Moreover, there is something I do not like in the orthonormalization of your wavefunction.

In case there is no useful information in the log files we will need to reproduce the problem and you should provide your scf/nscf and pseudo files.

Best,
Daniele

Dear yanjiaxu,

in my experience, when Yambo stopped without any error messages, most likely is due to memory. Try to reserve more cpus for each task or to distribute in bands, either valence or conduction bands.
Hope it helps,

Alejandro.

To do that you need to add some variable to customize the parallelization strategy: they will appear in the input file when adding verbosity as: You can find the meaning of the variables at slides 19-20 of the cheatsheet:
http://www.yambo-code.org/wiki/index.ph ... heatsheets

In your case pay attention to the setting, here you can distribute your CPU over conduction/valence bands.

Daniele