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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