[CP2K-user] missing atoms in cell after REORDER

[Mozhdeh]

Dear all
I am doing a GEO_OPT on a crystallographic structure of a MOF. It ran in 
to an error as:


 *******************************************************************************
 *   ___                                                                    
   *
 *  /   \  CP2K requires molecules to be contiguous and we have detected a 
non *
 * [ABORT]    contiguous one!! In particular a molecule defined from index 
(   *
 *  \___/  7) to (    22) contains other molecules, not connected! Too late 
at *
 *    |      this stage everything should be already ordered! If you have 
not  *
 *  O/|      yet employed the REORDERING keyword, please do so.It may help 
to  *
 * /| |                               fix this issue.                      
    *
 * / \                                            
topology_generate_util.F:331 *
 *******************************************************************************

REORDERING keyword just results in missing about half of the atoms in cell. 
I've tried to delete this keyword and use KEEP_SYMMETRY by using CELL_OPT. 
but it stopped by the same error.
I am wondering what happened to the missing atoms!!
any comment?

[image: Screenshot from 2019-05-21 12-17-49.png]

[image: Screenshot from 2019-05-21 12-19-15.png]
Thanks 
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