ypp : invalid option -- e

Anything regarding the post-processing utility (e.g. excitonic wavefunction analysis) is dealt with in this forum.

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waynebeibei
Posts: 19
Joined: Fri Nov 25, 2011 2:45 pm

ypp : invalid option -- e

Post by waynebeibei » Wed May 27, 2020 10:03 am

Dear all,

I have finished the BSE calcualtions using Yambo4.5.1 (yambo -o b -k sex -y d -p p -V qp), and I want to plot the exciton wavefunctions using ypp -e w. When I input 'ypp -e w', the screen shows"ypp : invalid option -- e'. I have uncommented the WRbsWF in ypp.in to write the FWs.

Anyone can help me? Many thanks.
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School of Physical and Mathematical Sciences,
Nanyang Technological University,
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Daniele Varsano
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Re: ypp : invalid option -- e

Post by Daniele Varsano » Wed May 27, 2020 1:29 pm

Dear waynebeibei ,
you are right. The problem here is that we have updated the ypp postprocessing to deal with a finite-q bethe-salpeter even if this part of the code has been not yet released.
As indicated in the help legend (ypp -H) you need to indicate the q index of the excitation you want to plot/analyze:

Code: Select all

>ypp -H 
 -e <opt> <opt>	:Excitons  [(s)ort,(sp)in,(a)mplitude,(w)ave;qindx]
I understand this is not very visible.

By typing:

Code: Select all

> ypp -e w 1 
ypp shuould produce the correct ypp input file. Then you have to leave the qpt index=1.

Code: Select all

Qpts= 1   


I'm sorry for the lack of clarity regarding this point.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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