[CP2K-user] CDFT printing the Gaussian confinement cavity .

[Andres Ortega]

Dear cp2k Users, 

I am doing a CDFT calculation, I am using the cp2k 6.1 version, I would 
like to print the cavity of the Becke constraint however I always get a 
failure and this appears. 

I was wondering if you know how can I solve this?



 
*******************************************************************************

 *   ___                                                                   
    *

 *  /   \                                                                  
    *

 * [ABORT]                                                                 
    *

 *  \___/               mpi_file_write_at_ch @ mp_file_write_at_ch         
    *

 *    |                                                                    
    *

 *  O/|                                                                    
    *

 * /| |                                                                    
    *

 * / \                                          mpiwrap/message_passing.F:3317 
*

 
*******************************************************************************



I used for input this section 


 &BECKE_CONSTRAINT

      STRENGTH   0.0 0.0 0.0

         TARGET    7 7  55

         ADJUST_SIZE  T

         ATOMIC_RADII 0.37 0.73 1.0 1.32 0.77 1.35 0.75 1.32

         SHOULD_SKIP  T

         ATOMIC_CHARGES  T

         CAVITY_CONFINE  T

         CAVITY_PRINT  T

         CAVITY_SHAPE  VDW

         EPS_CAVITY     9.9999999999999995E-06

         CUTOFF_TYPE  ELEMENT

         ELEMENT_CUTOFF     0.6 1.0 1.0 1.4 1.0 1.39 1.0 1.4

         IN_MEMORY  T



Andres Ortega-Guerrero 

EPFL - Sion - LSMO 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190808/7bc6e4ba/attachment.htm>