<div>Dear cp2k experts<div><br /></div><div>Thank you for your reply, <span style="color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px; text-wrap: nowrap;">Gupta Dhananjay.</span></div></div><div><span style="color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px; text-wrap: nowrap;"><br /></span></div><div><span style="color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px; text-wrap: nowrap;">I would try to </span>change CIF to XYZ by mercury etc.software, and I simulated it.</div><div><div><br /></div><div>Also, under previous conditions, SCF did not converge, and energy change was approximately -1.0E-07-1.0E06.<br /></div><div><div><br /></div><div>The input and output files (Default conditions & FULL_SINGLE_INVERSE )have been attached below.</div></div></div><div><br /></div><div>Could you advice me what I should modify in the input file? Should I change the cell structure and how do I modify it?<br /></div><div><br /></div><div><br /></div><div><div>Many thanks,</div><div>K.AK</div></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">2023年11月27日月曜日 2:04:58 UTC+9 Gupta Dhananjay:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="auto">Dear K.AK,<div dir="auto">If possible use any other software to change CIF to XYZ, sometimes VESTA gives wrong XYZ file (sometimes it happened with me while dealing with MOFs).</div><div dir="auto"><br></div><div dir="auto">Thanks </div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 24 Nov, 2023, 21:10 K.AK, <<a href rel="noreferrer nofollow" data-email-masked>kosh...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear cp2k experts<div><br></div><div>Thank you for your advice, <span style="color:rgb(32,33,36);font-family:Roboto,Arial,sans-serif;letter-spacing:0.25px">Anton Lytvynenko.</span></div><div><span style="color:rgb(32,33,36);font-family:Roboto,Arial,sans-serif;letter-spacing:0.25px"><br></span></div><div>In this case, CIF file which I used was converted from real CIF to XYZ coordinations by VESTA.<span style="color:rgb(32,33,36);font-family:Roboto,Arial,sans-serif;letter-spacing:0.25px"><br></span></div><div><br></div><div>UiO-66 was a miswritten, I would like to optimize different MOF structure.</div><div><br></div><div>Also, I have simulated MOF optimization under suggested conditions.</div><div><br></div><div>But, the SCF did not converged for 400 cycles.</div><div><br></div><div>Could you advice me what I should modify in the input file?</div><div><br></div><div>The input and output files have been attached below.</div><div><br></div><div>Many thanks,</div><div>K.AK<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">2023年11月24日金曜日 0:27:52 UTC+9 Anton Lytvynenko:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><u></u>
<div>
<p>Dear K.AK,</p></div><div>
<div>Am 23.11.2023 um 15:04 schrieb K.AK:<br>
</div>
<blockquote type="cite">
Also, this is a general question, but what should I do if the
calculation does not converge in the periodic boundary
calculation?</blockquote>
</div><div><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"></blockquote></div><div><blockquote type="cite">
<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 rel="nofollow noreferrer noreferrer">cp...@googlegroups.com</a> <<a rel="nofollow noreferrer noreferrer">cp...@googlegroups.com</a>> on
behalf of K.AK <<a rel="nofollow noreferrer noreferrer">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 rel="nofollow noreferrer noreferrer">cp...@googlegroups.com</a> <<a rel="nofollow noreferrer noreferrer">cp...@googlegroups.com</a>> on
behalf of K.AK <<a rel="nofollow noreferrer noreferrer">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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