[CPMD-list] Simulations with cobalt

[Borys Szefczyk]

Dear CPMD users,

  Currently, I am doing simulations for a system containing
the cobalt surface. I try to optimize my structure but I have
many problems with the wavefunction convergence.
  After excluding other possible reasons, I came to the
idea, that the cobalt is responsible for my troubles.
I have tried to optimize small hexagonal cell containing
only two cobalt atoms and even this didn't work.
  I am using BP functional and Goedecker-type pseudopotential.
Does anybody have any experience with cobalt? Is this
element especially difficult? I am beginer in CPMD, therefore
I don't exclude other technical errors in my jobs.

Thanks for any advice,
Borys Szefczyk

-- 
Molecular Modeling Laboratory, Institute of Physical & Theoretical Chemistry
Wroclaw University of Technology

szefczyk at mml.ch.pwr.wroc.pl       http://www.mml.ch.pwr.wroc.pl