conversion from pwscf into yambo

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

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conversion from pwscf into yambo

Postby Himani » Tue Jul 19, 2016 8:11 am

Hello Sir,
I have followed the step by step guide of how to convert pwscf into yambo. But getting this error while running the p2y command in the filename.save directory.

[netlab4@localhost calc.save]$ ./p2y -S -N

____ ____ ___ .___ ___. .______ ______
\ \ / / / \ | \/ | | _ \ / __ \
\ \/ / / ^ \ | \ / | | |_) | | | | |
\_ _/ / /_\ \ | |\/| | | _ < | | | |
| | / _____ \ | | | | | |_) | | `--" |
|__| /__/ \__\ |__| |__| |______/ \______/

<---> P(W) 2 Y(ambo) Ver. 5.0
<---> DBs path set to .
<---> Index file set to data-file.xml
<---> Header/K-points/Energies...done
<---> Cell data...done
<---> Atomic data...done
<---> Symmetries...[SI no]...[I yes]...[-I no]...[TR yes]
<---> XC functional...Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
<---> K-points mesh...done
<---> RL vectors...

[ERROR] STOP signal received while in :
[ERROR]Error in qexml_read_planewaves IOTK error ierr: 1
[netlab4@localhost calc.save]$

Kindly help me with this.

Regards,
Himani Mishra
Research Scholar
IIIT Allahabad
Himani
 
Posts: 7
Joined: Sat Jul 09, 2016 8:12 am

Re: conversion from pwscf into yambo

Postby andrea.ferretti » Tue Jul 19, 2016 9:05 am

Dear Himani,

an iotk error given by p2y usually means that the pwscf/quantum espresso data are either corrupted (not very common)
or incomplete... For instance, have you run the last pw calculation setting
wf_collect = .TRUE. ?
what disk_io option have you been using ?

take care
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
andrea.ferretti
 
Posts: 96
Joined: Fri Jan 31, 2014 11:13 am

Re: conversion from pwscf into yambo

Postby Himani » Tue Jul 19, 2016 11:54 am

Thank you,
My problem is solved by running " make libiotk" .
Himani
 
Posts: 7
Joined: Sat Jul 09, 2016 8:12 am

Re: conversion from pwscf into yambo

Postby andrea.ferretti » Tue Jul 19, 2016 12:06 pm

Dear Himani,

not sure to understand what is going on, but great that the problem has been solved!
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
andrea.ferretti
 
Posts: 96
Joined: Fri Jan 31, 2014 11:13 am


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