[Wien] Convergence problem within the method GGA+U

[Fecher, Gerhard]

why ? how ? for what ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
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====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane Reggad [jazairdz at gmail.com]
Gesendet: Donnerstag, 22. Dezember 2016 19:01
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Convergence problem within the method GGA+U

Hello again

I have deleted the following option of charge extrapolation because with it the convergence was worst

clmextrapol_lapw
 if (-e NiS-afmI-optV_U0-ec00001.clmup &&  ! -z NiS-afmI-optV_U0-ec00001.clmup) then
     clmextrapol_lapw -up
     clmextrapol_lapw -dn
 endif

Best regards

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Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
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Algerie