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.
ERROR:ndb.BSS_diago not found
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Daniele Varsano
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Re: ERROR:ndb.BSS_diago not found
Dear edwardsjethro,
please sign your posts with your name and affiliation. This is a rule of the forum. You can do once for all filling the signature in your user profile.
Yes, if you want to analyze exciton, you need to diagonalize the Hamiltonian either via a full diagonalization or using the slepc solver (iterative method).
Best,
Daniele
please sign your posts with your name and affiliation. This is a rule of the forum. You can do once for all filling the signature in your user profile.
Yes, if you want to analyze exciton, you need to diagonalize the Hamiltonian either via a full diagonalization or using the slepc solver (iterative method).
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/