DOS at certain temperature.
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applelinux
DOS at certain temperature.
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.
Last edited by applelinux on Sun Jan 28, 2007 10:34 pm, edited 1 time in total.
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DOS at certain temperature.
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.
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.
Last edited by admin on Tue Feb 06, 2007 9:23 am, edited 1 time in total.