reading error in Electron Phonon Coupling

Run-time issues concerning Yambo that are not covered in the above forums.

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shan dong
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Joined: Thu Oct 17, 2019 5:26 am

reading error in Electron Phonon Coupling

Post by shan dong » Wed Jun 02, 2021 8:08 am

Dear all,
I want to get phonon-electron coupling in my system with Yambo and in the ph.x step in QE, all my calculations including the SOC. The processes of scf,nscf,phonon were going well. But when i did the calculation of electron-phonon matrix elements in the dvscf process, I always get an reading error
there was an error :
Reading dVscf from file mos2-dvscf3_

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (27):
error reading file "/home2/ycli/ds/mos2/t/pbe/661/./_ph0/mos2.mos2-dvscf3_1"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

I enlarged the memory to 2T, but this error still occurs.
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yifei liu
PhD student
Beijing Institute of Technology,China

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: reading error in Electron Phonon Coupling

Post by Daniele Varsano » Thu Jun 03, 2021 7:48 am

Dear Shan Dong,

hopefully someone will provide you some suggestion here, anyway being a problem of the QE calculation I suggest you submit your problem to the QE mailing list.

Best regards,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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claudio
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Re: reading error in Electron Phonon Coupling

Post by claudio » Thu Jun 03, 2021 8:48 am

Dear Shan Dong,

I will check your calcultions, and let you know, with a week

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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claudio
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Re: reading error in Electron Phonon Coupling

Post by claudio » Thu Jun 03, 2021 3:43 pm

Dear Shan Dong,

probably there were some problems with the q-points in your inputs.

I run electron-phonon coupling using your DFT inputs plus my script for the electron-phonon
coupling and it works. I put in the attachment my script with your input.

Anyway I think there are some problems in your input, you do not have any symmetry in the system,
are you sure you are using the right atomic positions and the right cell?

I also put in attachment better input files for MoS2 with all symmetries, please have a look to them

best
Claudio
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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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