[Wien] have you met such question

[Yushan Wang]

Dear Users,
I want to calculate the enthalpy difference of a  doped system. as stated
in some literatures, I need to calculate the total energy of the system
before and after doping. but the calculation results did not make me
happy, the difference of the total energy is so big, definitely
in a disagreement with the reality. who can point out the possible error
of my calculation.

thanks

yushan