Metals and froz phona at gamma: set occopt, tsmear to what?

brehmj · Post by **brehmj** » Sun Jul 01, 2012 8:28 pm

when calculating the frozen phonon at gamma for a metal, what should the occopt and tsmear be set to?
thanks,
JB

jzwanzig · Post by **jzwanzig** » Mon Jul 02, 2012 1:09 pm

The different occopt and tsmear combinations handle the partial occupancies of the bands in different ways (outlined in the documentation, with references). It would probably make sense to test on the ground state of your system or a simplified model version and see which one reasonable results for the band structure and elastic properties.

brehmj · Post by **brehmj** » Mon Jul 02, 2012 4:13 pm

Unfortunately, I am testing a non-existent tertiary compound locked into place artificially by using spgroup.
So, I have nothing to compare it against.

jzwanzig · Post by **jzwanzig** » Mon Jul 02, 2012 4:33 pm

Then compare to something real that is made of similar atoms. For example, d-band metal, or p-block metal, or oxide metal, etc.

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Metals and froz phona at gamma: set occopt, tsmear to what?

Metals and froz phona at gamma: set occopt, tsmear to what?

Re: Metals and froz phona at gamma: set occopt, tsmear to w

Re: Metals and froz phona at gamma: set occopt, tsmear to w

Re: Metals and froz phona at gamma: set occopt, tsmear to w