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;">Anton Lytvynenko.</span></div><div><div><br /></div><div><div>The input and output files (Default conditions & FULL_SINGLE_INVERSE )have been attached below.</div></div></div><div><br /></div><div><br /></div><div><div>Many thanks,</div><div>K.AK</div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">2023年11月27日月曜日 1:23:10 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>
<p>Please show us the output of these two efforts.</p>
<p>Anton<br>
</p>
<div>Am 26.11.23 um 07:31 schrieb K.AK:<br>
</div>
<blockquote type="cite"></blockquote></div><div><blockquote type="cite">
Dear cp2k experts
<div><br>
</div>
<div>Thank you for your help, <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><span style="color:rgb(32,33,36);font-family:Roboto,Arial,sans-serif;letter-spacing:0.25px">Now,
I simulated MOF cell under the default conditions.</span></div>
<br>
<div>But, SCF did not converged, and energy change was
approximately -1.0E-07-1.0E06.</div>
<div><br>
</div>
<div>Also, under the suggested conditions (PRECONDITIONER
FULL_SINGLE_INVERSE ; MAX_SCF 150 ; LINESEARCH GOLD), SCF did
not converged, and energy change was approximately -1.0E06.</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>
<div><br>
</div>
<div class="gmail_quote">
<div dir="auto" class="gmail_attr">2023年11月25日土曜日 4:03:28 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">
<div>
<p>Dear K.AK,</p>
<p>your SCF convergence is unstable from the very beginning.
I would question the choice of FULL_ALL preconditioner and
DIIS minimizer.</p>
<p>I wonder if DIIS is about to behave well in complicated
systems. FULL_ALL may be sensitive to ENERGY_GAP
parameter, AFAIR.<br>
</p>
<p>Have you tried to allow the default OT settings?</p>
<p>Plainly, something like that:<br>
</p>
<p> </p>
<blockquote type="cite"> &SCF<br>
EPS_SCF 1.0E-07<br>
&OT<br>
&END OT <br>
&OUTER_SCF<br>
EPS_SCF 1.0E-07<br>
&END OUTER_SCF<br>
&END SCF<br>
</blockquote>
If this does not work, I would first consider change to
PRECONDITIONER FULL_SINGLE_INVERSE ; MAX_SCF 150 ;
LINESEARCH GOLD.<br>
<p>Regards,</p>
<p>Anton<br>
</p>
</div>
<div>
<div>Am 24.11.2023 um 16:40 schrieb K.AK:<br>
</div>
</div>
<div>
<blockquote type="cite"> 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">
<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>
</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">cp...@googlegroups.com</a>
<<a rel="nofollow">cp...@googlegroups.com</a>>
on behalf of K.AK <<a rel="nofollow">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">cp...@googlegroups.com</a>
<<a rel="nofollow">cp...@googlegroups.com</a>>
on behalf of K.AK <<a rel="nofollow">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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