[Pw_forum] smearing contrib. (-TS)

[Uri Argaman]

Dear QE users and developers
I am doing calculations with QE of omega phase of titanium (hexagonal phase
with 3 atoms per primitive unit cell). I am doing this calculations with
both Methfessel-Paxton and Fermi-Dirac smearing. In both calculations I
have got negative entropy (from PW output):
with Methfessel-Paxton Smearing:
 smearing contrib. (-TS)   =       0.00007877 Ry
and with Fermi-Dirac smearing:
 smearing contrib. (-TS)   =       0.00000254 Ry
why does it happen?

best regards
Uri Argaman
Ben-Gurion University
Israel
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