[CP2K-user] [CP2K:20520] Caculation of CsEuBr3 , get a positive HOMO-LUMO gap

[Arup Sarkar]

Dear Lei,

Since you are handling with lanthanides like Eu, I suggest not using BS
(broken symmetry). Rather I suggest high spin as the starting guess or
invoke spin-orbit coupling. This may work.


All the best,
Arup Sarkar
Postdoctoral Researcher
Max Planck Institute for Polymer Research



On Tue, Jul 30, 2024 at 11:00 AM Lei Qian <ybdssxw at gmail.com> wrote:

> Dear CP2K Users,
>        I am doing a density of stats caculation of CsEuBr3 with 2×2×2
> supercell .  I used   DZVP-MOLOPTGTH basis set and GTH-PBE pseudopotential
> under PBE functional for Cs and Br. For Eu , I  used  DZV-MOLOPTGTH basis
> set from the file of BASIS_MOLOPT_LnPP1 and GTH-PBE pseudopotential from
> the file of  LnPP1_POTENTIALS under CP2K/data file .
> I set the spin multiplicity and used a BS initial guess for the electronic
> states of the system. The structure optimization converged, but upon
> calculating the density of states, I found that the band gap is negative .
> The experimental measurement of the band gap for CsEuBr3 is approximately
> 2.8 eV .  What  might cause this discrepancy ? Could someone give me some
> suggestions?
> I have attached the CP2K input and output  files.
> Thanks in advance for your help!
>
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