How can we solve the problem of SCF convergence error in Dmol3? I am dealing with metal organic framework including transition metals (such as Sc and Ti), using Material Studio and it was showing problem of SCF convergence error in Dmol3.
Thanks Prof. Ivanova,
I tried with GGA-PBE with DNP basis set for optimization of MOF with Sc metal atoms but the system not converged, now I am trying with LDA-VWN with DND to optimize the system.
HI
changing the smearing value may work in your case. Although, various reason could be responsible for your problem. However, you could try changing the smearing value first to check whether it could solve the problem.
I have tried with varying the smearing value but the system not converging.
What usually works for me, is that in first step I perform MM calculations (using Forcite module, for example with COMPASII forcefield) and then use this as a starting geometry for Dmol3.
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