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

[Linfeng Gan]

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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Linfeng Gan" 
> Sent by: c... at googlegroups.com <javascript:> 
> 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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