Scf iterations not converged in 50 iterations error: dmol3 exiting fail?

09 September 2015 1 10K Report

I have made tio2 cluster of 2 nm, after that i have run Dmol3 descriptor calculation using Material Studio. After 1 hour error: scf iterations not converged in 50 iterations error: dmol3 exiting fail. Please help to over come to this problem

Alireza Yaghoubi

During calculation setup, Click on "electronic" tab, and then "More..." at the bottom. Increase "Max SCF Cycle".

Good luck

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