Ypp error when generate modify quasi-particle databases for spin polarized system

Deals with issues related to computation of optical spectra, solving the Bethe-Salpeter equation.

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cguo17
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Joined: Tue Nov 10, 2020 12:00 pm

Ypp error when generate modify quasi-particle databases for spin polarized system

Post by cguo17 » Sat Sep 04, 2021 1:23 am

Dear developers,

It seems that we can use "ypp -q g" to generate modify quasi-particle databases "ndb.QP" from ypp input. After running "ypp -q g", the code (yambo version 4.5.x / 5.0.x) can successfully generate a "ypp.in" file with correct QP corrections value as o.qp file.

However, for spin polarized system, when I run "ypp -F ypp.in" with the same information it read in to overwrite the ndb.QP data file, it always stop with error information "Duplicated quasi-particle index found". So I checked the ypp/qp/QP_DBs_create_and_modify.F file and find the line "if(QP_done(ib,ib,ik,is)) call error("Duplicated quasi-particle index found")" related to this error. Also, if I comment this line ypp can go through the overwrite step and generate a new ndb.QP file in "SAVE" folder, but that ndb.QP file is much larger than the original file and can't read by yambo during GW/BSE step. I think this is an error related to "n_sp_pol" setings for spin polarized system. Do you have any advice for how to correct this issue? Thanks!

Best, Chunhao
Chunhao Guo
Ph.D. Candidate
Department of Chemistry and Biochemistry
University of California-Santa Cruz

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claudio
Posts: 448
Joined: Tue Mar 31, 2009 11:33 pm
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Re: Ypp error when generate modify quasi-particle databases for spin polarized system

Post by claudio » Sat Sep 04, 2021 10:03 pm

Dear Chunhao

different bugs have been solved in the last version of Yambo
please update your code to the last one:

https://github.com/yambo-code/yambo/wik ... -format%29

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

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