Error in routine qexsd_read_gk

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Joined: Mon Jul 05, 2021 10:07 pm

Error in routine qexsd_read_gk

Post by renannarciso » Tue Jul 06, 2021 6:24 pm

Hi, I'm getting this error when trying to generate the SAVE folder with p2y. I'm performing a convergence test to get the optical spectrum, but I get this routine error with meshes from 42x42x1 K-points. Up to 30x30x1 I managed to generate the SAVE folder successfully. can anybody help me?

I'm trying to generate using q.e v.6.3 and YAMBO version 4.5.2.

<01s> Cell data...
<02s> [WARNING]Two or more crystal structures fit the given cell done
<02s> Atomic data... done
<02s> Symmetries...[SI yes]......[-I yes]...[TR no]
<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
<03s> RL vectors... done
<03s> IGK arrays...
Error in routine qexsd_read_gk (29):
fmt error

stopping ...
application called MPI_Abort(MPI_COMM_WORLD, 29) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=29
system msg for write_line failure : Bad file descriptor
Last edited by renannarciso on Wed Jul 07, 2021 12:28 am, edited 1 time in total.
Renan Narciso Pedrosa, PhD Student
Federal University of Espirito Santo, Brazil.

Posts: 197
Joined: Fri Jan 31, 2014 11:13 am

Re: Error in routine qexsd_read_gk

Post by andrea.ferretti » Tue Jul 06, 2021 11:39 pm

Dear Renannarciso,

the problem you report is most probably a version clash.
Surely one can investigate further the problem, but since QE-6.3 is quite outdated now (3y old), as a first simple option I would consider moving to a more recent version of QE.
Similarly, you probably should consider using the latest yambo 4.5.x (which is 4.5.3), or moving directly to yambo 5.0 (v5.0.3 as of today).

If for some reasons you really need to use the versions you mention, pls send an input file that we can use to reproduce the problem.

take care

BTW: according to the forum policy, pls sign your posts
Andrea Ferretti, PhD
CNR-NANO-S3 and MaX Centre
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti

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