[Pw_forum] fix ions during relaxation / compile as a library?

Denis Davydov davydden at gmail.com
Thu Apr 4 12:04:08 CEST 2013


Dear users,

I have two questions:

1)
I've been studying documentation, in 
particular of CP package, but could not find any way to fix 
positions of certain (some of all)
ions during relaxation. In other words, exclude those from optimization. 
Is it currently possible?

2) is it possible to compile QE as a library (preferably C++) and 
then provide an MPI communicator to be used, something like:

   MPI_Comm_split(MPI_COMM_WORLD,my_color,0,&comm_qe);
   qe   = new QE_NS::QE(0,NULL,comm_qe);
   qe.run("my_input.txt");


Kind regards,
Denis 




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