<html><body><div>Dear Wien users and Dr. Blaha</div><div><br></div><div>I have been performing first-principles calculations on a recently synthesized crystal structure CuZrTiO5. </div><div>This is a copper oxide the exhibits some potential to be a high Tc superconductor under doping. </div><div><br></div><div>First I was interested in finding the ground state, which according to PBE calculations turns out to be in some antiferromagnetic order. After this I was interested in using mBJ to calculate an accurate value for the band gap, so I performed mBJ calculation on this antiferromagnetic order where I found the lowest energy. Recently I decided to run mBJ calculations on all the possible magnetic cases for this crystal. To my big surprise when I checked the energies calculated with mBJ the lowest energy is not longer on the magnetic configuration I found the ground state to be according to the PBE calculation. </div><div><br></div><div>My question is if mBJ calculations are meant only to improve the band gap and will not provide the ground state of the system</div><div><br></div><div>I appreciate any comments, hints, critics, etc that can help me to figure this out, and get a better understanding of the mBJ potential.</div><div><br></div><div>Thank you very much. </div><div><br></div><div>I can provide more details if this is not clear.</div><div> </div><div><br></div><div><span class="Apple-style-span" style="white-space: pre; ">David Guzman M</span></div><div><pre style="font-family: Helvetica,Arial,sans-serif; font-size: 13px" _mce_style="font-family: Helvetica,Arial,sans-serif; font-size: 13px;">Department of Physics & Astronomy
California State University-Los Angeles</pre><pre style="font-family: Helvetica,Arial,sans-serif; font-size: 13px" _mce_style="font-family: Helvetica,Arial,sans-serif; font-size: 13px;"><br></pre></div></body></html>