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.
ypp : invalid option -- e
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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- Posts: 19
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ypp : invalid option -- e
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yanjiaxu@gmail.com
School of Physical and Mathematical Sciences,
Nanyang Technological University,
Singapore 637371
School of Physical and Mathematical Sciences,
Nanyang Technological University,
Singapore 637371
- Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: ypp : invalid option -- e
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:
I understand this is not very visible.
By typing:
ypp shuould produce the correct ypp input file. Then you have to leave the qpt index=1.
I'm sorry for the lack of clarity regarding this point.
Best,
Daniele
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]
By typing:
Code: Select all
> ypp -e w 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/
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/