[CP2K:9447] Re: Hybrid functional calculation results show large difference with VASP

[Xiaoming Wang]

Hi,

I agree with you that the problem is most likely due to the ADMM basis, and 
more tests shows that it is the ADMM basis of In and Ag causing the large 
discrepancy. Maybe the problem of d orbitals?  I tested PBE0 calculations 
of NaCl, CsCl, AgCl, and InCl3 by CP2K and VASP. The band gap of both NaCl 
and CsCl show quite small difference between the two codes, say ~0.01-0.02 
eV. However, AgCl and InCl3 exhibit relative larger discrepancy, with AgCl 
0.16 eV discrepancy and InCl3 0.18 eV, CP2K results of both are smaller 
than VASP.  For my system, I have both Ag and In, so I think the errors 
added up.  Any advice on how to improve the ADMM basis set?

Best,

Xiaoming

On Wednesday, September 20, 2017 at 2:57:47 AM UTC-4, jgh wrote:
>
> Hi 
>
> If the problem is the orbital basis of this elements, you would see 
> a difference also for the PBE gap. If the PBE gap is ok, but the 
> PBE0/HSE gap is wrong, it is most likely the ADMM basis of these 
> elements. 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
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> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Xiaoming Wang 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 09/19/2017 11:55PM 
> Subject: [CP2K:9447] Re: Hybrid functional calculation results show large 
> difference with VASP 
>
> Hi, 
> I have done more comparisons of the band gap obtained by CP2K and VASP. I 
> tested Si and NaCl, both with the basis set from BASIS_MOLOPT, BASIS_ADMM 
> and GTH-PBE potentials. In these cases, the band gap agrees well, only ~0.1 
> eV difference. Does this mean that the large discrepancy of my previous 
> case is due to basis set of Cs, Ag and In? 
> Best,Xiaoming   
>
>
>
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