Page 1 of 1
DOS at certain temperature.
Posted: Sun Jan 28, 2007 10:34 pm
by applelinux
Hi, I have a question regarding DOS calculation. Is it possible to set the electron temperature, say 300K or even higher when calculating DOS for a particular system? Thank you.
DOS at certain temperature.
Posted: Tue Feb 06, 2007 9:23 am
by admin
the electron T is due to the T-semaring of the system, if ISMEAR= -1, 0 or 1, 2
If you choose one of these settings, Tel is taken into account according to the smearing width (SIGMA)
the T you choose in INCAR corresponds to the kinecic energy of the ions.