[Pw_forum] passivation

Paolo Giannozzi giannozz at democritos.it
Thu Apr 15 11:19:09 CEST 2010

peyman amiri wrote:

> Unfortunately it is not clear to me which type of H pseudopotential has 
> to be used for passivation of surface Mn and Se atoms. 

nor is it to me, but I would try to find out which kind of saturation
produces an electonic configuration that resembles the most to that
of bulk MnSe

Paolo Giannozzi, Democritos and University of Udine, Italy

More information about the users mailing list