[Pw_forum] Smearing for metal/insulator supercell
h.zhang at ifw-dresden.de
Thu Jan 17 13:43:43 CET 2008
Dear all pwscf user,
I am trying to do some calculations of interfaces between metals and
insulators. I am not so familiar with PWSCF, so would you please help me
with questions below?
1) How to define whether a system is (or expected to be) insulating or
conducting by parameters of PWSCF?
(I guess we use "smearing" to do this, but not sure.)
2) for metal/insulator supercell, how to set the related parameters? If
it's smearing, should I use a as small as possible smearing?
Thank you in advance for any suggestions or comments.
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