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Metals and froz phona at gamma: set occopt, tsmear to what?
Posted: Sun Jul 01, 2012 8:28 pm
by brehmj
when calculating the frozen phonon at gamma for a metal, what should the occopt and tsmear be set to?
thanks,
JB
Re: Metals and froz phona at gamma: set occopt, tsmear to w
Posted: Mon Jul 02, 2012 1:09 pm
by jzwanzig
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.
Re: Metals and froz phona at gamma: set occopt, tsmear to w
Posted: Mon Jul 02, 2012 4:13 pm
by brehmj
Unfortunately, I am testing a non-existent tertiary compound locked into place artificially by using spgroup.
So, I have nothing to compare it against.
Re: Metals and froz phona at gamma: set occopt, tsmear to w
Posted: Mon Jul 02, 2012 4:33 pm
by jzwanzig
Then compare to something real that is made of similar atoms. For example, d-band metal, or p-block metal, or oxide metal, etc.