[Pw_forum] smearing contrib. (-TS)

[Nicola Marzari]

Dear Uri,


can you send us input and output for Fermi-Dirac?
For that case -TS should be indeed negative (M-P shouldn't
have a definite sign, I'd say).

				nicola


On 12/06/2014 10:37, Uri Argaman wrote:
> 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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>

-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL