PDOS calculation using hybrid functionals in CP2K

[Xiao]

Hello,

I am working on obtaining the projected density of states (PDOS) of a Pd doped CdS system. As shown in (c) of the attached figure, the CBM of the system is composed of Pd (red) and CdS (black) at the PBE level, while it is composed of CdS only when the HSE06 functional is used (d) and no conduction band that occupied mainly by Pd is observed. The results obtained with PBE0 are similar to those obtained with HSE06. For comparison, I use VASP to calculate the PDOS of the same system, and the CBM is composed of Pd and CdS at PBE and HSE06 levels (a, b). Why is the result obtained at HSE06 in CP2K different from that obtained at PBE level in CP2K and VASP?

[xuan Garrett]

Dear Xiao，

you need to perform the smearing for the calculation result from .pdos file by cp2k，such as using Gaussian or Lorentzian function. By the way，cp2k now for pdos only samples the Gamma point. 

Best regards，

Xuan

Xiao <xie962...@gmail.com>于2025年1月8日 周三15:20写道：

Hello,

I am working on obtaining the projected density of states (PDOS) of a Pd doped CdS system. As shown in (c) of the attached figure, the CBM of the system is composed of Pd (red) and CdS (black) at the PBE level, while it is composed of CdS only when the HSE06 functional is used (d) and no conduction band that occupied mainly by Pd is observed. The results obtained with PBE0 are similar to those obtained with HSE06. For comparison, I use VASP to calculate the PDOS of the same system, and the CBM is composed of Pd and CdS at PBE and HSE06 levels (a, b). Why is the result obtained at HSE06 in CP2K different from that obtained at PBE level in CP2K and VASP?

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/8900df35-8cf7-4294-83cc-3fa3c0ca8f86n%40googlegroups.com.