p2y error with large k-points

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p2y error with large k-points

Postby will » Thu May 31, 2018 9:20 am

Dear all,
I came across a problem when using p2y to convert pw data.In the case of samll kpoints,everything is fine.However,when the kpoints is 20*20*20,it reports error as follows:
__________________________________________________________________________________________
<---> DBs path set to .
<---> Index file set to data-file-schema.xml
<---> Header/K-points/Energies... done
<01s> Cell data... done
<01s> Atomic data... done
<02s> Symmetries...[SI yes]...[I 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...
[ERROR]Error in qexsd_read_planewaves fmt error II ierr: 29
____________________________________________________________________________________________
look forward to your help! Thanks
Will,
Xiaowei Zhang
Ph.D. Student
ICQM, Peking University
Beijing, China
will
 
Posts: 16
Joined: Thu Feb 16, 2017 2:26 pm
Location: Beijing

Re: p2y error with large k-points

Postby andrea.ferretti » Thu May 31, 2018 1:17 pm

Dear Will,

thanks for reporting,
can you provide a simple example showing the problem ?
thanks
Andrea
Andrea Ferretti, PhD
CNR-NANO-S3 and MaX Centre
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
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Re: p2y error with large k-points

Postby will » Thu May 31, 2018 4:08 pm

Dear Andrea,
Thanks for replying.The system I'm calculating is the simple silicon.I have attached my input files and yambo config.log.Yambo version is 4.2.2.
For p2y, p2y -H
_______________________________________________________________
This is p2y 4.2.2 rev.110
P(Wscf) 2 Y(ambo) interface

-h :Short Help
-H :Long Help
-N :Skip MPI initialization
-F <opt> :XML index file name
-O <opt> :Output directory
-U :Do not fragment the DataBases (only for serial runs)
-b <int> :Number of bands for each fragment
-a <real> :Lattice constants rescaling factor
-t :Force use of spatial Inv. instead of Time Rev.
-n :Force no symmetries
-w :Force no wavefunctions
-v :Verbose wfc I/O reporting
_________________________________________________________________
thanks,
Will
Xiaowei Zhang
Ph.D. Student
ICQM, Peking University
Beijing, China
will
 
Posts: 16
Joined: Thu Feb 16, 2017 2:26 pm
Location: Beijing


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