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conversion from pwscf into yambo

PostPosted: Tue Jul 19, 2016 8:11 am
by Himani
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

Re: conversion from pwscf into yambo

PostPosted: Tue Jul 19, 2016 9:05 am
by andrea.ferretti
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

Re: conversion from pwscf into yambo

PostPosted: Tue Jul 19, 2016 11:54 am
by Himani
Thank you,
My problem is solved by running " make libiotk" .

Re: conversion from pwscf into yambo

PostPosted: Tue Jul 19, 2016 12:06 pm
by andrea.ferretti
Dear Himani,

not sure to understand what is going on, but great that the problem has been solved!
Andrea