[CP2K-user] [CP2K:12946] Parameters for Uranium

Krack Matthias (PSI) matthi... at psi.ch
Wed Mar 4 11:02:43 UTC 2020


Dear Abdullah

The GTH-PP and basis set for U are now included in the GTH_POTENTIALS and BASIS_MOLOPT files in cp2k/data<https://github.com/cp2k/cp2k/tree/master/data>, respectively.
Please, cite doi:10.1088/0031-8949/90/9/094014 when using them.

Best regards

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Abdullah
Sent: Mittwoch, 4. März 2020 02:20
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:12946] Parameters for Uranium

Greetings everyone,

I intend to do simulations with molten LiCl-KCl and LiCl-KCl-UCl3 mixtures but I can't seem to find parameters for Uranium in the cp2k provided parameter files. I saw some papers where cp2k was used for UO2 compounds (Phys. Chem. Chem. Phys. 2019, 21, 13809-13820). Does anyone know where I can find GTH-PBE and DVZP-MOLOPT-SR-GTH parameters for Uranium?

Regards,
Abdullah Bin Faheem
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