[CP2K-user] COF cell optimize exploded

[Linfeng Gan]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200404/9e60ded1/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: COF-5-2X2X2.xyz
Type: chemical/x-xyz
Size: 59944 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200404/9e60ded1/attachment.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: opt_cell.inp
Type: chemical/x-gamess-input
Size: 2345 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200404/9e60ded1/attachment.inp>