[Pw_forum] Conversion of output from pwscf into input for yambo.

Himani Mishra himani at iiita.ac.in
Tue Jul 19 09:03:26 CEST 2016


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 at 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 at localhost calc.save]$

Kindly help me with this.

Regards,
Himani Mishra
Research Scholar
IIIT Allahabad

On Mon, Jul 18, 2016 at 12:07 PM, Daniele Varsano <daniele.varsano at gmail.com
> wrote:

> Dear Himani
> Please have a look to the yambo documentation: www.yambo-code.org there
> you can find all the information to set up a calculation with yambo. You
> can also subscribe to the dedicated yambo forum which is the appropriate
> place for this kind of questions.
> Best,
>
> Daniele
>
> Daniele Varsano
> Cnr istituite of Nanoscience
> Modena,  Italy
>
> Il 18/lug/2016 08:28, "Himani Mishra" <himani at iiita.ac.in> ha scritto:
>
>> Dear sir,
>> I have simulated a job in PWscf and want to apply QP corrections on it.
>> For this I need to run it in yambo but I am not able to convert the pwscf
>> output into a suitable input for yambo. Can you please tell me how to do it
>> or provide a link which can be guide me?
>>
>> Thanks in advance.
>>
>> Himani Mishra
>> Research Scholar
>> IIIT Allhabad
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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