<div dir="ltr">Hi, Gan<div>I had the same problem with you now, and could you tell me how much you increase your cutoff. and did you change your c axis, like you want 6, so you increase it to 10 in your input</div><div>Millions of thanks for your help</div><div>best</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Linfeng Gan <<a href="mailto:linfe...@gmail.com">linfe...@gmail.com</a>> 于2020年5月14日周四 下午6:48写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">
<p class="MsoNormal"><span lang="EN-US">I had carefully tested the CUTOFF and the CELL_REF.
The test results showed that increased the CUTOFF had most helpful.</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<div><span style="font-size:10.5pt;font-family:等线" lang="EN-US">So, the problem solved</span></div><div><span style="font-size:10.5pt;font-family:等线" lang="EN-US"><br></span></div>On Tuesday, April 7, 2020 at 4:11:46 PM UTC+8, Linfeng Gan wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Thanks Juerg. I will try as you suggest and update a few days later.</div><div><br></div><br>On Monday, April 6, 2020 at 3:32:56 PM UTC+8, jgh wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi
<br>
<br>I assume your system is weakly bound in z-direction. Small force
<br>changes in that direction can cause large changes.
<br>The only obvious problem I could spot is the definition of the
<br>reference cell. In order to minimize the effect of a change in
<br>volume, the reference cell should be larger than the initial
<br>and final cell. I would set c=10 or 12 and I would also increase
<br>the cutoff.
<br>You could test this by just scan the energy as function of c and
<br>correctly adapt the geometry of course.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>--------------------------------------------------------------
<br>Juerg Hutter Phone : ++41 44 635 4491
<br>Institut für Chemie C FAX : ++41 44 635 6838
<br>Universität Zürich E-mail: <a rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a rel="nofollow">c...@googlegroups.com</a>>
<br>From: "Linfeng Gan"
<br>Sent by: <a rel="nofollow">c...@googlegroups.com</a>
<br>Date: 04/05/2020 04:27AM
<br>Subject: [CP2K:13056] COF cell optimize exploded
<br>
<br>
<br> Hello all,
<br> I need some help about the covalent-organic frameworks (COF) 2D sheet cell optimize. After I optimized the COF with a 2X2X2 supercell, the cell size was totally exploded. I had kept the cell vectors and symmetry constant, changed different basis sets and different XC functions but the cell exploded anyway.
<br> I had tried basis sets DZVP-MOLOPT-GTH and DZVP-MOLOPT-SR-GTH with PADE, PBE and BLYP. And the DFTD3 correction was also add to each calculation. The GAPW method I also had tried, but none of them worked.
<br>
<br> Any suggestion is welcome, thanks!
<br> Linfeng
<br>
<br> The COF-5-2X2X2 supercell vectors should be:
<br> CELL_TOP| Volume [angstrom^3]: 21253.270
<br> CELL_TOP| Vector a [angstrom 60.040 0.000 0.000 |a| = 60.040
<br> CELL_TOP| Vector b [angstrom -30.020 51.996 0.000 |b| = 60.040
<br> CELL_TOP| Vector c [angstrom 0.000 0.000 6.808 |c| = 6.808
<br> CELL_TOP| Angle (b,c), alpha [degree]: 90.000
<br> CELL_TOP| Angle (a,c), beta [degree]: 90.000
<br> CELL_TOP| Angle (a,b), gamma [degree]: 120.000
<br>
<br> But after cell optimized calculation the output cell vectors are:
<br> *******************************************************************************
<br> *** GEOMETRY OPTIMIZATION COMPLETED ***
<br> *******************************************************************************
<br>
<br> Reevaluating energy at the minimum
<br>
<br> CELL| Volume [angstrom^3]: 25653.623
<br> CELL| Vector a [angstrom]: 60.345 0.000 0.000 |a| = 60.345
<br> CELL| Vector b [angstrom]: -30.173 52.260 0.000 |b| = 60.345
<br> CELL| Vector c [angstrom]: 0.000 -0.000 8.135 |c| = 8.135
<br> CELL| Angle (b,c), alpha [degree]: 90.000
<br> CELL| Angle (a,c), beta [degree]: 90.000
<br> CELL| Angle (a,b), gamma [degree]: 120.000
<br>
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<br>
<br>[attachment "COF-5-2X2X2.xyz" removed by Jürg Hutter/at/UZH]
<br>[attachment "opt_cell.inp" removed by Jürg Hutter/at/UZH]
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