[QE-users] PBEsol PP for transition atom

[Amar Singh]

Hi, I am trying to run SCF calculation for a transition metal doped crystal using PBE/PBEsol PPs. For the original structure (without transition metal) SCF converges easily with both PBE ad PBEsol. However, as soon as I replace an atom with transition atom, SCF convergence does not take place with PBEsol (but works ok with PBE).

Will appreciate any suggestion. Thanks
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