[CP2K-user] [CP2K:18332] PDOS

[alberto santonocito]

Thanks a lot for your very helpful answer.

Alberto



Il dom 15 gen 2023, 07:08 'Debmalya Ray' via cp2k <cp2k at googlegroups.com>
ha scritto:

> Hi Alberto,
> This is well known that PBE underestimates the bandgap. I tried to do some
> HSE06 calculation recently but it was really slow for my system. You could
> try to use some PBE+U calculation and you will have better agreement with
> experimental values. If it's an oxide system I would recommend using ~U= 4
> eV for Yb 4f orbitals.
>
> Best,
> Debmalya
>
> On Sat, Jan 14, 2023 at 12:26 PM alberto <albesantonocito at gmail.com>
> wrote:
>
>> Hi cp2k users,
>> I run a PDOS calculation with PBE functional for the Yb:YAG system.
>> Unfortunatley the band gap is understimated and it has an approximate
>> value of 4 eV rather than about 6.4 eV.
>> This what I see (in black O,  in red Y, in green Al and in blu Yb)[image:
>> Schermata del 2023-01-14 21-09-07.png]
>> This is the band gap of YAG of 6.4 eV which I expect also for Yb:YAG.
>> [image: Schermata del 2023-01-14 20-43-54.png]
>> I think that GGA functionals are at a too much lower theory level for
>> accuratley describe the energy gap and consequently the 4f energies
>> splitting of Yb(III) which finally I want to calculate.
>> I would want to try the hybrid functional HSE06, but I don't know which
>> pseudopontentials are correct to use for O, Al, Y, Yb.
>> I don't find the HSE06 pseudopotentials for Y, Al, O, Yb.
>> I attach my input for PDOS calculation with PBE.
>> There are evident mistakes?
>> Sorry but this is one of the first times that I perform PDOS calculation
>> in general.
>>
>> Thanks a lot
>>
>> Alberto
>>
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