Converge of bimetallic MOFs in Quanutm Espresso?

20 January 2019 0 5K Report

Hello!

I am trying to optimize a bimetallic MOF with Quantum Espresso. I am trying to do a spin polarized calculation. I have included nspin=2 and have also specified starting magnetization. However, even after relaxing the convergence criteria it does not optimize. I was wondering if anyone has any suggestion. The metal present in the MOFs are Fe and Co.

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