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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140612/d778b35c/attachment.html
