[CP2K-user] [CP2K:13056] COF cell optimize exploded

[Linfeng Gan]

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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