[Wien] Convergence problem within the method GGA+U

[Abderrahmane Reggad]

Thank you Prof Blaha for your answer


1- "From the file on the web, you cannot determine the final convergence"

 I haven't been knowing that before and thanks before for this
information and I realize

that's the source of confusion.

2- "The numbers you quote are for the last but one iteration, the
convergence test AFTER the last iteration is not printed."

I have presented the last iteration of each cycle representing defined structure

"- "This is printed only in the case.dayfile "

Unfortunately it's the last cycle that's printed in this file

I will repeat the calculation and check the convergence during every cycle


PS: I would be more concerned where the     unmatched"   comes ??

I have already presented this before and I didn't received a full  answer

This problem appears always when I use the command line " runsp_c_lapw
" but it doesn't influence the calculation

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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