ypp issue of yambo-4.5.2

You can post here problems arising when using the release 4.5 of Yambo. Issues as parallelization strategy, performance issues and other technical aspects realted to the new release.

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kli103
Posts: 10
Joined: Wed May 20, 2020 7:25 am
Location: University of California, Santa Cruz

ypp issue of yambo-4.5.2

Post by kli103 » Sun Feb 21, 2021 10:35 am

Dear yambo developers,

I used the ypp command

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$YAMDIR/ypp -e s -J bse
where

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$YAMDIR 
was the yambo installation directory to evaluate the oscillator strength of each excitation after I had successfully done BSE. However, I got the following issue.

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ypp : invalid option -- e

This is ypp 4.5.2 rev.171 - MPI+SLK -
Usage: ypp -h -H -J <opt> -V <opt> -F <opt> -I <opt> -O <opt> -C <opt> -D -W <opt> -Q -E <opt> -M -k <opt> -q <opt> -i -b -s <opt> -e <opt> -f -m -w <opt> -y
Try `ypp -H' for more information
With

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$YAMDIR/ypp -F amp.in -J bse
, I was able to obtain the amplitude and weight of transitions between bands at different kpoints for excitations.

Could you help me with this issue?

Best regards,
Kejun
Kejun Li
PhD student,
Department of Physics,
University of California, Santa Cruz
E-mail: kli103@ucsc.edu

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Daniele Varsano
Posts: 2660
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: ypp issue of yambo-4.5.2

Post by Daniele Varsano » Sun Feb 21, 2021 10:41 am

Dear Kejun,

i advise to update to the new release of yambo, 5.0.
ypp -e s should sort the excitation according to their energy and amplitude.
Try to type

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ypp -e s 1 -J bse
if it does not work, there could a problem in the compilation, in this case please post your config.log file.

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/

kli103
Posts: 10
Joined: Wed May 20, 2020 7:25 am
Location: University of California, Santa Cruz

Re: ypp issue of yambo-4.5.2

Post by kli103 » Mon Feb 22, 2021 1:10 am

Dear Daniele,

ypp works now. Thanks!

Best,
Kejun
Kejun Li
PhD student,
Department of Physics,
University of California, Santa Cruz
E-mail: kli103@ucsc.edu

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