energy only self-consistency problem

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

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luca.montana
Posts: 27
Joined: Fri Jun 13, 2014 6:52 pm

energy only self-consistency problem

Post by luca.montana » Mon Mar 13, 2017 9:35 am

Dear Daniele,

I do energy self-consistency, as described here : http://www.attaccalite.com/self-consist ... ambo-code/
However i obtain sometimes this warning
[WARNING] Fit order on energies [v] reduced to 0
:

Code: Select all

 <03s> P0001: [QP@X] E<SAVE/ndb.QP_0[ XG:1045 Xb:1   400 Scb:1   400]
 <03s> P0001: [QP] Kpts covered exactly  [o/o]: 100.0000
 <04s> P0001: [WARNING] Fit order on energies [v] reduced to 0
 <05s> P0001: [04.02] External QP corrections (G)
 <05s> P0001: [QP@G] E<SAVE/ndb.QP_0[ XG:1045 Xb:1   400 Scb:1   400]
 <05s> P0001: [QP] Kpts covered exactly  [o/o]: 100.0000
 <05s> P0001: [WARNING] Fit order on energies [v] reduced to 0
whenever i get this warning, the energy only self consistent gap becomes wrong, and whenever somehow (?) this warning is avoided, the QP gap is Ok.

Any idea what the source of this warning could be ?
I did the self-consistent calculation with yambo_4.2.1.

Best
Luca
Luca Montana
PhD student
University of York, UK

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