ERROR:ndb.BSS_diago not found

Deals with issues related to computation of optical spectra, in RPA (-o c) or by solving the Bethe-Salpeter equation (-o b). Includes local field effects, excitons, etc.

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Dean
Posts: 44
Joined: Thu Oct 10, 2019 7:03 am

ERROR:ndb.BSS_diago not found

Post by Dean » Fri May 22, 2020 2:30 am

Dear all,
I am doing a BSE calculation with the inversion solver, and got the output file ndb.BSS_diago.
When I want to analyze the exciton property with ypp -e , it crashed with the message "ERROR:ndb.BSS_diago not found"?
So, I have to do the BSE calculation with the diagonalization solver so that I can get ndb.BSS_diago and analyze the exciton property with ypp -e?
Thanks in advance.
Dr. Yimin Ding
Soochow University, China.

Palummo Maurizia
Posts: 10
Joined: Wed Apr 01, 2009 8:10 am
Location: Dipartimento di Fisica Universita' Tor Vergata Roma
Contact:

Re: ERROR:ndb.BSS_diago not found

Post by Palummo Maurizia » Fri May 22, 2020 7:44 am

Dear Yimin

the only way to have the excitonic eigenvalues/eigenvectors is to use the solver diago "d" or "s" (slepc)
with inversion and haydock you have access directly to the spectrum

Maurizia
Dipartimento di Fisica
Universita' 'Tor Vergata'
Via della Ricerca Scientifica I
tel.++39-06-72594894
fax.++39-06-2023507
http://www.fisica.uniroma2.it/~cmtheo-group/

ETSF European Theoretical Spectroscopy Facility www.etsf.eu

Dean
Posts: 44
Joined: Thu Oct 10, 2019 7:03 am

Re: ERROR:ndb.BSS_diago not found

Post by Dean » Mon May 25, 2020 2:56 am

Dear Maurizia,
Thanks for your reply.
Dr. Yimin Ding
Soochow University, China.

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