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 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
conversion from pwscf into yambo
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, Daniele Varsano
-
- Posts: 214
- Joined: Fri Jan 31, 2014 11:13 am
Re: conversion from pwscf into yambo
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
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
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
-
- Posts: 7
- Joined: Sat Jul 09, 2016 8:12 am
Re: conversion from pwscf into yambo
Thank you,
My problem is solved by running " make libiotk" .
My problem is solved by running " make libiotk" .
-
- Posts: 214
- Joined: Fri Jan 31, 2014 11:13 am
Re: conversion from pwscf into yambo
Dear Himani,
not sure to understand what is going on, but great that the problem has been solved!
Andrea
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
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