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

Andres Ortega oandr... at gmail.com
Thu Aug 8 21:29:06 UTC 2019


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?



 
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 *  /   \                                                                  
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 * [ABORT]                                                                 
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 *  \___/               mpi_file_write_at_ch @ mp_file_write_at_ch         
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 *    |                                                                    
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 *  O/|                                                                    
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 * /| |                                                                    
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 * / \                                          mpiwrap/message_passing.F:3317 
*

 
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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 
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