yambo_rt and ypp_rt executables are missing from bin

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

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sitangshu
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Joined: Thu Jan 05, 2017 8:08 am

yambo_rt and ypp_rt executables are missing from bin

Post by sitangshu » Tue Feb 07, 2017 11:47 am

Dear Sir,

I am running the recent version of yambo. The installation went fine without errors, i.e., configure and make all. However, in order to get the real time analysis, I am facing a strange problem that in the bin there is no ypp_rt and yambo_rt and yambo-surf executables.
How can I get them. Please let me know...

With regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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Daniele Varsano
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Re: yambo_rt and ypp_rt executables are missing from bin

Post by Daniele Varsano » Tue Feb 07, 2017 12:19 pm

Dear Sitangshu,

the RT features of Yambo are in the devel version of the code and they are not yet released under GPL license.
Hopefully they will be released soon but I cannot tell you a precise date.

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/

sitangshu
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Re: yambo_rt and ypp_rt executables are missing from bin

Post by sitangshu » Tue Feb 07, 2017 12:29 pm

Dear Daniele,

Will these be necessary to calculate the eliashberg function?

Regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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Daniele Varsano
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Re: yambo_rt and ypp_rt executables are missing from bin

Post by Daniele Varsano » Tue Feb 07, 2017 12:35 pm

Dear Sitangshu,
no, the RT features are not needed to calculate el-ph effects.

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/

sitangshu
Posts: 193
Joined: Thu Jan 05, 2017 8:08 am

Re: yambo_rt and ypp_rt executables are missing from bin

Post by sitangshu » Tue Feb 07, 2017 12:52 pm

Dear Daniele,

While running an electron-phonon interaction script elph_pw_si from the yambopy section for bulk Si, I am getting this mesage

PW(ELPH) database ... not found.
The prerequisites groundstate ran without any error.

Is this serious?

WIth regards,
Sitangshu
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Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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amolina
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Re: yambo_rt and ypp_rt executables are missing from bin

Post by amolina » Tue Feb 07, 2017 12:59 pm

Dear Sitangshu,
did you check if the el-ph calculations finish? the s.dbph_# files should be inside work/elph_dir.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain

sitangshu
Posts: 193
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Re: yambo_rt and ypp_rt executables are missing from bin

Post by sitangshu » Tue Feb 07, 2017 1:16 pm

Dear Alejandro,

The el-ph calculations are finished, but there is no elph_dir inside the work folder :(
I find only _ph0 and si.save folder. Apart from these there are si.dyn* files and .in and .out files. I am attaching the elph.in and .out file...

Please see...

WIth regards,
Sitangshu
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Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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amolina
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Re: yambo_rt and ypp_rt executables are missing from bin

Post by amolina » Tue Feb 07, 2017 1:25 pm

Dear Sitangshu,
probably is due to the differences in the input file. Please, check the input files of yambopy tutorial for elph.
For instance, you have in 04elph.in trans=.false. but in your case is .true.. Maybe other variables are also different.
Alejandro
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain

sitangshu
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Re: yambo_rt and ypp_rt executables are missing from bin

Post by sitangshu » Tue Feb 07, 2017 1:43 pm

Dear Alejandro,

Many Thanks!!

It came up... & the problem with "smearing" is also gone :)

With regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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