[CP2K-user] [CP2K:13301] COF cell optimize exploded

[shixun sun]

Hi, Gan
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
Millions of thanks for your help
best

Linfeng Gan <linfe... at gmail.com> 于2020年5月14日周四 下午6:48写道：

> I had carefully tested the CUTOFF and the CELL_REF. The test results
> showed that increased the CUTOFF had most helpful.
>
>
> So, the problem solved
>
> On Tuesday, April 7, 2020 at 4:11:46 PM UTC+8, Linfeng Gan wrote:
>>
>> Thanks Juerg. I will try as you suggest and update a few days later.
>>
>>
>> On Monday, April 6, 2020 at 3:32:56 PM UTC+8, jgh wrote:
>>>
>>> Hi
>>>
>>> I assume your system is weakly bound in z-direction. Small force
>>> changes in that direction can cause large changes.
>>> The only obvious problem I could spot is the definition of the
>>> reference cell. In order to minimize the effect of a change in
>>> volume, the reference cell should be larger than the initial
>>> and final cell. I would set c=10 or 12 and I would also increase
>>> the cutoff.
>>> You could test this by just scan the energy as function of c and
>>> correctly adapt the geometry of course.
>>>
>>> regards
>>>
>>> Juerg Hutter
>>> --------------------------------------------------------------
>>> Juerg Hutter                         Phone : ++41 44 635 4491
>>> Institut für Chemie C                FAX   : ++41 44 635 6838
>>> Universität Zürich                   E-mail: h... at chem.uzh.ch
>>> Winterthurerstrasse 190
>>> CH-8057 Zürich, Switzerland
>>> ---------------------------------------------------------------
>>>
>>> -----c... at googlegroups.com wrote: -----
>>> To: "cp2k" <c... at googlegroups.com>
>>> From: "Linfeng Gan"
>>> Sent by: c... at googlegroups.com
>>> Date: 04/05/2020 04:27AM
>>> Subject: [CP2K:13056] COF cell optimize exploded
>>>
>>>
>>>   Hello all,
>>>   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.
>>>   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.
>>>
>>>   Any suggestion is welcome, thanks!
>>>   Linfeng
>>>
>>>   The COF-5-2X2X2 supercell vectors should be:
>>>   CELL_TOP| Volume [angstrom^3]:
>>>  21253.270
>>>    CELL_TOP| Vector a [angstrom    60.040     0.000     0.000    |a| =
>>>    60.040
>>>    CELL_TOP| Vector b [angstrom   -30.020    51.996     0.000    |b| =
>>>    60.040
>>>    CELL_TOP| Vector c [angstrom     0.000     0.000     6.808    |c| =
>>>     6.808
>>>    CELL_TOP| Angle (b,c), alpha [degree]:
>>>     90.000
>>>    CELL_TOP| Angle (a,c), beta  [degree]:
>>>     90.000
>>>    CELL_TOP| Angle (a,b), gamma [degree]:
>>>    120.000
>>>
>>>   But after cell optimized calculation the output cell vectors are:
>>>
>>> *******************************************************************************
>>>
>>>    ***                    GEOMETRY OPTIMIZATION COMPLETED
>>>        ***
>>>
>>>  *******************************************************************************
>>>
>>>
>>>                       Reevaluating energy at the minimum
>>>
>>>    CELL| Volume [angstrom^3]:
>>>  25653.623
>>>    CELL| Vector a [angstrom]:      60.345     0.000     0.000    |a| =
>>>    60.345
>>>    CELL| Vector b [angstrom]:     -30.173    52.260     0.000    |b| =
>>>    60.345
>>>    CELL| Vector c [angstrom]:       0.000    -0.000     8.135    |c| =
>>>     8.135
>>>    CELL| Angle (b,c), alpha [degree]:
>>>     90.000
>>>    CELL| Angle (a,c), beta  [degree]:
>>>     90.000
>>>    CELL| Angle (a,b), gamma [degree]:
>>>    120.000
>>>
>>>   --
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>>>
>>>
>>>
>>> [attachment "COF-5-2X2X2.xyz" removed by Jürg Hutter/at/UZH]
>>> [attachment "opt_cell.inp" removed by Jürg Hutter/at/UZH]
>>>
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