Yambo Community Forum

Posted: **Wed Oct 26, 2022 8:12 pm**

Hello,
I followed the DFT and p2y modules on database generation for bulk hBN. I was able to generate the SAVE directory. Then I wanted to give it a try with my system. But I am getting an error while running p2y command in pwscf. save directory and it stopped in the middle. I could not generate the SAVE directory. I use Quantum espresso 7.0 and Yambo 5.0.4 version. Could you please help me to figure out this problem?

Thanks in advance!

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|  |_|  ||  |_|  ||       || |_|   ||   _   |
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 <---> DBs path set to : .
 <---> detected QE data format : qexsd-hdf5
 <---> == PWscf v.6.x generated data (QEXSD-HDF5 fmt) ==
 <02s> Header/K-points/Energies... done
 <02s> Cell data...
 <02s> [WARNING]Two or more crystal structures fit the given cell done
 <02s> Atomic data... done
 <02s> Symmetries...[SI no]...[I yes]...[-I no]...[TR yes]
 <02s> XC functional...Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
 <02s> EXX fraction...:  0.000000
 <02s> EXX screening...:  0.000000
 <02s> K-points mesh... done
 <02s> RL vectors...Killed

Posted: **Fri Oct 28, 2022 5:25 am**

Dear Niranji,
in order to spot the problem we need to reproduce your error, can you please post your QE input file?
You can attach in your post by rename it with an allowed suffix (e.g. .txt).
Best,
Daniele

Posted: **Fri Oct 28, 2022 8:04 pm**

Hi Daniele,

Thanks for the reply. Here I attached the scf input, nscf input, and required pseudopotential files (in PPs.rar).

Thanks in advance

Niranji

Posted: **Mon Nov 14, 2022 4:23 pm**

Daniele Varsano wrote: ↑Fri Oct 28, 2022 5:25 am Dear Niranji,
in order to spot the problem we need to reproduce your error, can you please post your QE input file?
You can attach in your post by rename it with an allowed suffix (e.g. .txt).
Best,
Daniele

Hi Daniele,
Here I attached the scf input, nscf input, and required pseudopotential files (in PPs.rar).

Thanks in advance

Niranji

Posted: **Mon Nov 14, 2022 4:30 pm**

Dear Niranji,

sorry for not having replied until now, unfortunately I did not have the time to look into it, it is a very busy period, I hope to do it soon.

Best,
Daniele

Posted: **Wed Nov 16, 2022 4:47 pm**

Dear Niranji,

Your system is huge (72 atoms x 345 bands). Is it possible that p2y is running out of memory while trying to read the wave functions?

If you try testing p2y with a smaller TiO2 input, do you still experience the issue?

Best,
Fulvio

Posted: **Wed Dec 07, 2022 12:27 pm**

Dear Niranji,

I was not able to reproduce your problem. I tried by using PWSCF v.7.1 and reduced the ecutwfc because of practical reason and the p2y conversion went smooth.
You can think about updating to a more recent version of QE (even if this is unlikely the source of your error) and would also remove or comment from your in input varables that are not needed related to external electric field which are not anyway activated.

And, yes as Fulvio said, check if you have some error message to due to memory issue, you can think on reducing a bit your energy cutoff.

Best,
Daniele

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