[Pw_forum] occupation problem when system changes from insulator to metal
yuwen_66 at yahoo.com
Tue Dec 14 03:22:49 CET 2004
Dear all pw users,
In pwscf, if one wants to do a calculation for metal,
one has to add the following lines:
occupations = 'smearing',
degauss = 0.02,
smearing = 'methfessel-paxton'
or something similar. This is not neccessary for
semiconductor or insulator. Now my quesiton is: What
should I do when I am dealing with a system which is
expected to undergo a transformation from insulator to
metal under high pressure, but I don't know when it
will happens. Of course, I will start without the
above lines, but ... then, when should I add them, or
don't add them at all even if I am sure the state
under investigation is metallic now.
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
More information about the users