[CP2K-user] Constrained DFT (CDFT) Errors

Brian Day 22b... at gmail.com
Mon Oct 22 16:44:59 CEST 2018


Hi everyone,

I am currently trying to run a CDFT calculation to determine the electronic 
coupling integral of a charged system in CP2K. I have successfully run the 
Zn dimer tutorial, but am running into issues when I switch to my system; 
specifically, I get the following error: 

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 21797 RUNNING AT opa-n68
=   EXIT CODE: 9
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
   Intel(R) MPI Library troubleshooting guide:
      https://software.intel.com/node/561764
===================================================================================

I have attached all files used to submit and run this job, including the 
two outputs (Ni3HITP2-Mcent-cdft.out = cluster outputs, 
Ni3HITP2-Mcent-state1-run.inp = cp2k outputs). 

Note about the system: I am studying is a bonded system, and I am 
localizing charge onto a certain part of the molecule, it is not two 
distinct molecules (technically, this is a periodic system, but I am using 
an H-terminated unit to approximate the framework). 

Additional questions in case anyone happens to know the answers:
1. If the net charge on the a region of the neutral framework is non-zero, 
should the charged state contain one more electron than the neutral-state 
charge in that region, or simply one extra valence electron total? 
(Although I do plan to test this once I get the code running)
2. If I am using an atom like copper, and a basis set which only contains 
11 valence electrons, should the 'strength' term in CDFT reflect the number 
of valence electrons in the basis set, or the number of electrons total 
(i.e. 11 vs 29)?

Thanks!

-Brian

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