examples on : fixing ions during relaxation / usage as a library

Denis Davydov davy... at gmail.com
Thu Apr 4 16:35:00 CEST 2013


Dear users,

I would like to try using CP2K, since there are not many tutorials and/or 
well described 
toy-problem examples available on-line, maybe someone could point me to 
simple examples of FCC copper/aluminum modeling. 
I am interested in : 

1)
Calculation of surface energy of a slab while having 
some ions (say at the bottom) fixed and therefore excluded from 
optimization.
(section FIXED_ATOMS and other sections to relax ionic and electronic 
degrees of freedom)

2) Usage of CP2K as a library, something like: 

  MPI_Comm_split(MPI_COMM_WORLD,my_color,0,&comm_cp2k);
  cp2k   = new CP2K_NS::CP2K(0,NULL, comm_cp2k);
  cp2k.run("my_input.txt");

Or maybe some particular sources on-line where those issues were, at least 
roughly, discussed.


Kind regards,
Denis
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