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;"><u></u>
<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>
<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>
<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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