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[abinit-forum] GW tests from the tutorial (GW1): nbands in two places


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  • From: Manuel Pérez Jigato <Manuel.PerezJigato@fys.kuleuven.be>
  • To: forum@abinit.org
  • Subject: [abinit-forum] GW tests from the tutorial (GW1): nbands in two places
  • Date: Thu, 11 Sep 2008 08:52:54 +0200

Dear all

there are two parameters in the GW band structure (GW1) which use the same syntax,
"nband", and appear in two places, screening and also self-energy.

convergence has to be sought for both, number of bands for screening and number of bands for self-energy calculation.

My question is: do i have to consider any link/relation between the two parameters
when i carry out my tests, ie in case the first time it appears in computation of the quasiparticle energy, which is screening, if you have determined already that
your nbands has to be really high (500?), should i expect that my tests for nbands in self-energy be totally independent and can use a fixed small value for
the other one (50-100) in order to do fast tests, or, else,..
i should expect that even for a test to be meaningful, the first nband (screening)
has to be set to some high number (400-500)?

is this known?

thanks

Manuel Perez Jigato
KU Leuven

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