help

[celio angel]

Thank you  for your advice.I want to make doping a cell by removing one atom and 
replace it with the impurity atom and when I run the calculation it stops knowing 
that I have defined the atom impurity  the base and pseudopotentiel.ma question 
is what I need to add commands that allows consideration doping or the cp2k is 
not dedicated to this kind of calculation.
 thank you
Le lundi 29 juin 2015 11:33:05 UTC+2, celio angel a écrit :
>
> Dear all users cp2k. I want to add impurity atoms in the cell but the 
> calcul stops and displays a erreur.my question is that: this option is 
> valid in the cp2k if yes, how we can declare this atom.and thank you.
>
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