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

[Yedu Kondalu]

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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160524/9240c340/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: WTe2.struct
Type: application/octet-stream
Size: 2820 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160524/9240c340/attachment.obj>
-------------- next part --------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html