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<p>Dear K.AK,</p>
<div class="moz-cite-prefix">Am 23.11.2023 um 15:04 schrieb K.AK:<br>
</div>
<blockquote type="cite"
cite="mid:9ba670b6-c5bc-4b0e-89c9-d6db28733753n@googlegroups.com">
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Also, this is a general question, but what should I do if the
calculation does not converge in the periodic boundary
calculation?</blockquote>
<p>I wonder if this question can be answered shortly and via
definitive set of instructions, it worth a long manual addressing
various sources of the solution instability.</p>
<p>In your case, you should first start with OT optimizer, it is
quite robust algorithm and should converge reasonably for your
system. </p>
<p>If you see any problems, try to check your geometry first - it
can be tricky to prepare input files from real CIF data for a
number of reasons. If there are still problems, please show us the
problematic output.</p>
<p>By the way, UiO-66 is a Zr MOF, isn't it? But I can't see Zr
atoms in your input. Is it correct?<br>
</p>
<p>Yours,</p>
<p>Anton</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:9ba670b6-c5bc-4b0e-89c9-d6db28733753n@googlegroups.com">
<div class="gmail_quote">
<div dir="auto" class="gmail_attr">2023年11月23日木曜日 22:53:56 UTC+9
Jürg Hutter:<br>
</div>
<blockquote class="gmail_quote"
style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>
Use GPW not GAPW for this setup.
<br>
Use DZVP-MOLOPT-SR-GTH for all elements (SR!)
<br>
<br>
regards
<br>
JH
<br>
<br>
________________________________________
<br>
From: <a href="" data-email-masked="" rel="nofollow"
moz-do-not-send="true">cp...@googlegroups.com</a> <<a
href="" data-email-masked="" rel="nofollow"
moz-do-not-send="true">cp...@googlegroups.com</a>> on
behalf of K.AK <<a href="" data-email-masked=""
rel="nofollow" moz-do-not-send="true">kosh...@gmail.com</a>>
<br>
Sent: Thursday, November 23, 2023 2:48 PM
<br>
To: cp2k
<br>
Subject: Re: [CP2K:19556] MOF optimization
<br>
<br>
Thank you for your helps, Anton Lytvynenko and Jürg Hutter.
<br>
<br>
<br>
Following your advices, I have reviewed the calculation
conditions. I have created a new input file, and Could you
please verify this?
<br>
<br>
I would proceed with the calculation under these conditions.
Now, the calculation time is approximately 120 s per step.
<br>
<br>
Also, this is a general question, but what should I do if the
calculation does not converge in the periodic boundary
calculation?
<br>
<br>
<br>
Many thanks,
<br>
<br>
K.AK
<br>
<br>
2023年11月23日木曜日 22:07:19 UTC+9 Jürg Hutter:
<br>
Hi
<br>
<br>
a few general remarks:
<br>
<br>
For the use of hybrid functionals in PBC, you should use an
interaction
<br>
potential with a cutoff (6 Angstrom should be ok).
<br>
<br>
Make sure that you have enough memory to keep the integrals in
core
<br>
(print HF_INFO, set MEMORY).
<br>
<br>
EPS_SCHWARZ can most likely be set to 1.E-08.
<br>
<br>
Restart from a GGA wavefunction and set SCREEN_ON_INITIAL_P
true.
<br>
<br>
EPS_DEFAULT 1.E-10 is most likely good enough.
<br>
<br>
Don't set EPS_FIT and EPS_PGF_ORB, defaults will be good
enough.
<br>
Ignore the HFX warning about occupation or follow advice in
comment.
<br>
<br>
REL_CUTOFF should be 60
<br>
<br>
GAPW with 6-31G basis might not be a good choice. Consider
GPW/MOLOPT basis sets. In the latter case use ADMM!
<br>
<br>
For MOFs I would advice to use vdW corrections.
<br>
<br>
I don't know what the reason behind the fixed K atom is. But
this will cause
<br>
convergence problems in the geometry optimization. It might
also
<br>
interfere with CENTER_COORDINATES (why use it for a periodic
system?).
<br>
<br>
regards
<br>
JH
<br>
<br>
________________________________________
<br>
From: <a href="" data-email-masked="" rel="nofollow"
moz-do-not-send="true">cp...@googlegroups.com</a> <<a
href="" data-email-masked="" rel="nofollow"
moz-do-not-send="true">cp...@googlegroups.com</a>> on
behalf of K.AK <<a href="" data-email-masked=""
rel="nofollow" moz-do-not-send="true">kosh...@gmail.com</a>>
<br>
Sent: Thursday, November 23, 2023 10:10 AM
<br>
To: cp2k
<br>
Subject: [CP2K:19549] MOF optimization
<br>
<br>
Dear experts,
<br>
<br>
I try to optimize MOF structure by performing periodic DFT
calculations.
<br>
<br>
I have performed the calculations under the periodic
conditions of the attached input file.
<br>
<br>
But, the computation time is very long and the convergence is
not good.
<br>
<br>
Please advise about the cp2k simulation method and input file.
<br>
<br>
The input files have been attached below.
<br>
<br>
<br>
Many thanks,
<br>
K.AK
<br>
<br>
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