"Error search for G=G1-G2" in THG calculation of silicon

Questions and doubts about features of non linear optic in Yambo (yamb_nl)

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Zhengran Wu
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Joined: Tue Jul 27, 2021 9:06 am

"Error search for G=G1-G2" in THG calculation of silicon

Post by Zhengran Wu » Thu Sep 09, 2021 10:20 am

Dear all,

I am trying to reproduce the result of third harmonic generation of silicon. I followed the steps in the lumen tutorial. When I run the calculation with the command yambo_nl, I got the error:

-------------------------------------
<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] Reciprocal space
<---> [02.04] K-grid lattice
<---> Grid dimensions : 8 8 8
<---> [02.05] Energies & Occupations
<---> [03] Transferred momenta grid and indexing
<---> [04] Dipoles
<---> [DIP] Checking dipoles header
<---> [DIP] Checking overlaps header
<---> [WARNING] DIPOLES database not correct or missing
<---> Index g0 smallest positive vectors in each direction: 3 5 9
<---> Index g0 smallest negative vectors in each direction: 4 7 8
<---> Number of k-point in each direction: 8 8 8
<---> Index g0 smallest positive vectors in each direction: 3 5 9
<---> Index g0 smallest negative vectors in each direction: 4 7 8

[ERROR] STOP signal received while in[04] Dipoles
[ERROR] Error search for G=G1-G2 !!

-----------------------------

The Si database was generated by abinit 9.2.2 with the input file si.in from lumen tutorial. The Yambo version is Quantum Mobile Yambo 19.09.0.6 on VirtualBox.

I have reproduced the SHG spectrum of AlAs successfully. So I guess the Abinit was compiled successfully and the calculation procedure of Si is ok.

The input files ypp.in for reducing symmetry and yambo.in for THG calculation of Si are the same as the tutorial. I could not find out the reason for the error. Any suggestion will be appreciated.
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Zhengran Wu
PhD student
Institute of Physics, Chinese Academy of Science

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claudio
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Re: "Error search for G=G1-G2" in THG calculation of silicon

Post by claudio » Fri Sep 10, 2021 8:14 am

Dear Zhengran

which version of Yambo are you using?

Please make a test:
start the calculation again, regenerate the SAVE folder
and when you run the setup remove the like

MaxGvecs= 965 RL # [INI] Max number of G-vectors planned to use

from the input, in such a way that Yambo will include all the plane-waves

let us know if it works

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

Zhengran Wu
Posts: 9
Joined: Tue Jul 27, 2021 9:06 am

Re: "Error search for G=G1-G2" in THG calculation of silicon

Post by Zhengran Wu » Fri Sep 10, 2021 3:06 pm

Dear Claudio,

Thanks for your suggestion.

The Yambo version is Quantum Mobile Yambo 19.09.0.6 on VirtualBox.

I tried removing "MaxGvecs" line from the input but the error is the same.

Could there be something wrong with my SAVE files? I attached the input file for Si in abinit calculation. Can you offer a SAVE folder for me to test? (the Silicon_DBs.tar.gz on yambo website http://www.yambo-code.org/educational/t ... DBs.tar.gz has no ns.kb_pp file)


Best,
Zhengran
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Zhengran Wu
PhD student
Institute of Physics, Chinese Academy of Science

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claudio
Posts: 376
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Re: "Error search for G=G1-G2" in THG calculation of silicon

Post by claudio » Fri Sep 10, 2021 3:58 pm

Dear Zhengran

I run the tutorial using QuantumEspresso (QE) and everything works fine (I do not have abinit installed here).

Pease use QE and let me know, inputs are in the tutorial webpage.

I put in attachment also the Si databases generated starting from QE here:
http://www.attaccalite.com/vari/Si_SAVE.tgz

I will install abinit and make more tests

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

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