[Pw_forum] difference in energy calculated by "gaussian" and "m-v" smearing

[Lorenzo Paulatto]

Replying to message "[Pw_forum] difference in energy calculated by  
"gaussian" and "m-v" smearing" from mohnish pandey (25/11/09):
> Can anybody please tell me why the energy is coming out to be very  
> different.

Dear Mohnish,
it depends on how muche is "very" for you. In general, gaussian smearing  
is much slower to converge than mp or mv, at the point that it should not  
really be used for scf calculation. You gaussina.smearing calculation may  
just not be converged (with respect to the number of k-points).  
Furthermore, at the end of self-consistency the code prints the total  
energy along with the smearing contribution; if you *removre* the smearing  
contribution from the total energy, what do you get?

best regards


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Lorenzo Paulatto
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