[CP2K-user] [CP2K:17313] Re: MOF cell optimization

[Quentin Pessemesse]

Hello,
I am not a VASP expert but from your input files, there are differences
between the reported level of theory and the one you are using.

1. BASIS_SET DZVP-MOLOPT-SR-GTH
You are using a gaussian-plane-wave (GPW) scheme with the MOLOPT basis set
and plane waves with a cutoff at 400 Ry while the authors report using a
plane-wave only scheme with a cutoff at 500 Ry.
2. SCHEME MONKHORST-PACK  1  1  6
You are sampling the Brillouin zone with a 1 x 1 x 6 grid, while the
authors report using a 4 x 4 x 1 grid. I believe this can make a large
difference as you are sampling the Brillouin zone very differently.
3. PARAMETER_FILE_NAME dftd3.dat
You are using the D3 dispersion correction while authors use the D2
correction.
4. METHOD  FERMI_DIRAC
You are using Fermi smearing which the authors do not report using.
5. MULTIPLICITY  2
You are setting the spin multiplicity in your calculations while I believe
the spin multiplicity is relaxed by default in VASP spin-polarized
calculations. You set a multiplicity of 2 which may not be the ground state
of your system, especially if more than 1 Cu atom is Cu(II).

I would say points 2 & 5 are most likely responsible for your issue, but
maybe someone with more expertise in VASP can weigh in.

Take care,
Quentin PESSEMESSE
Univ Lyon / ETH Zurich

On Wed, Jul 13, 2022 at 9:09 AM Lei Chen <lei.chen.bty038 at gmail.com> wrote:

> the input file is here
>
> On Wednesday, 13 July 2022 at 08:01:02 UTC+1 Lei Chen wrote:
>
>> Hi there,
>>
>>  I’m doing the cell optimization of phthalocyanine-based MOF structure
>> and I found that result is quite different from the literature. Here is the
>> result I got and the one in some paper.[image: Screenshot 2022-07-13
>> 075722.png]
>>
>> [image: Screenshot 2022-07-13 075741.png]
>>
>> It looks that the one I optimized using cp2k shows some twist and is not
>> perfect planar structure. I think it should be the problem of parameter
>> setting. But I get similar structure after increasing the convergence
>> criterion and changing optimizer. So I want to check if there is any other
>> prime parameter that affect the structure optimization result? here is the
>> parameter in the paper using vasp and my input file of cp2k is attached:
>>
>> [image: Screenshot 2022-07-13 075807.png]
>>
>> Thanks for your help and any suggestion.
>>
>>
>>
>> Sincerely
>>
>>
>>
>> Lei Chen
>>
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