reading geometry (coordinates and cell parameters) from a restart file

David T amazing... at gmail.com
Tue Nov 15 09:35:52 CET 2016


Dear cp2krs

I am optimising some molecules using GEO_OPT.

is it possible read a geometry from a restart file? and the cell parameters?
I am trying but I cannot :-(

concerning the geometry this is what I put in the input:

    &TOPOLOGY
!!    COORD_FILE_NAME umsm-nh2.xyz
!!    COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME umsm-nh2-1.restart
      COORD_FILE_FORMAT CP2K
    &END

and this is the error I had:

 *******************************************************************************
 *   
___                                                                       *
 *  /   
\                                                                      *
 * 
[ABORT]                                                                     
*
 *  \___/    A floating point type object was expected, found end of the 
line, *
 *    |         File: 'umsm-nh2-1.restart', Line: 1, Column: 1, Chunk: < 
>     *
 *  
O/|                                                                        *
 * /| 
|                                                                        *
 * / \                                          
input/cp_parser_methods.F:1194 *
 *******************************************************************************


Concerning the cell parameters it is even worse:

Input:
    &CELL
!!    ABC [angstrom] 41.868 41.880 17.564
!!    ALPHA_BETA_GAMMA 90. 90. 120.
    CELL_FILE_FORMAT CP2K
    CELL_FILE_NAME umsm-nh2-1.restart
      SYMMETRY NONE
    &END CELL

error:
forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal 
List-Directed Read

However in the restart file I can see the information are present:

[tiana at deneb1 tmp]$ grep -A3  COORD umsm-nh2-1.restart

     &COORD
Zn    7.0975619283291929E+00    1.7345103848396320E+01    
1.3189045443483327E+01
Zn    1.3818777106160974E+01    1.8926557862281943E+01    
4.4217589353253608E+00
Zn    2.3603220884596876E+00    3.3736335046100855E+01    
1.3189876918006378E+01
--
     &END COORD

and 

[tiana at deneb1 tmp]$ grep CELL umsm-nh2-1.restart 
   RUN_TYPE  CELL_OPT
   &CELL_OPT
     TYPE  DIRECT_CELL_OPT
   &END CELL_OPT
     &CELL
       MULTIPLE_UNIT_CELL  1 1 1
     &END CELL

Any idea of/how can I parse that file?

Cheers
Davide
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