[CP2K-user] [CP2K:19556] MOF optimization

[Jürg Hutter]

Hi

Use GPW not GAPW for this setup.
Use DZVP-MOLOPT-SR-GTH for all elements (SR!)

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of K.AK <koshima02 at gmail.com>
Sent: Thursday, November 23, 2023 2:48 PM
To: cp2k
Subject: Re: [CP2K:19556] MOF optimization

Thank you for your helps, Anton Lytvynenko and Jürg Hutter.


Following your advices, I have reviewed the calculation conditions. I have created a new input file, and Could you please verify this?

 I would proceed with the calculation under these conditions. Now, the calculation time is approximately 120 s per step.

Also, this is a general question, but what should I do if the calculation does not converge in the periodic boundary calculation?


Many thanks,

K.AK

2023年11月23日木曜日 22:07:19 UTC+9 Jürg Hutter:
Hi

a few general remarks:

For the use of hybrid functionals in PBC, you should use an interaction
potential with a cutoff (6 Angstrom should be ok).

Make sure that you have enough memory to keep the integrals in core
(print HF_INFO, set MEMORY).

EPS_SCHWARZ can most likely be set to 1.E-08.

Restart from a GGA wavefunction and set SCREEN_ON_INITIAL_P true.

EPS_DEFAULT 1.E-10 is most likely good enough.

Don't set EPS_FIT and EPS_PGF_ORB, defaults will be good enough.
Ignore the HFX warning about occupation or follow advice in comment.

REL_CUTOFF should be 60

GAPW with 6-31G basis might not be a good choice. Consider GPW/MOLOPT basis sets. In the latter case use ADMM!

For MOFs I would advice to use vdW corrections.

I don't know what the reason behind the fixed K atom is. But this will cause
convergence problems in the geometry optimization. It might also
interfere with CENTER_COORDINATES (why use it for a periodic system?).

regards
JH

________________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of K.AK <kosh... at gmail.com>
Sent: Thursday, November 23, 2023 10:10 AM
To: cp2k
Subject: [CP2K:19549] MOF optimization

Dear experts,

I try to optimize MOF structure by performing periodic DFT calculations.

I have performed the calculations under the periodic conditions of the attached input file.

But, the computation time is very long and the convergence is not good.

Please advise about the cp2k simulation method and input file.

The input files have been attached below.


Many thanks,
K.AK

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