[Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

[tran at theochem.tuwien.ac.at]

For which reason is there a warning? What is the message next to :WAR
in case.scf?

On Tuesday 2016-05-24 12:18, Yedu Kondalu wrote:

>Date: Tue, 24 May 2016 12:18:34
>From: Yedu Kondalu <nykondalu at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation
>
>Dear Prof. P. Blaha and wien2k users,
>
>   We are doing electronic structure calculations for MX2 type compound. As a first step we performed the scf calculation and
>it is completed successfully without any warning in the total energy. As a next step, we did TB-mBJ calculation to get
>reliable band gap. However, we end up with warnings in scf file for the total energies till end of the calculations.
>
>      We also attempted to solve this problem by following some suggestions from you previously for HfO2 system
>(http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converged-at-rmt-warnings) but still warning remains the
>same. So, we kindly request you to suggest us a way to solve this problem.
>
>We also attached the structure file for your kind reference. Please find the attachment.
>
>Thanking you sir,
>
>Best regards
>N. Yedukondalu
>ACRHEM, University of Hyderabad.
>Hyderabad, India.
>
>   
>  
>
>   
>
>
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