DOS at certain temperature.

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applelinux

DOS at certain temperature.

#1 Post by applelinux » Sun Jan 28, 2007 10:34 pm

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.

#2 Post by admin » Tue Feb 06, 2007 9:23 am

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.
Last edited by admin on Tue Feb 06, 2007 9:23 am, edited 1 time in total.

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