[CP2K:10589] Setting Electronic Temperature in Fermi-Dirac smearing
robertsk... at gmail.com
Thu Aug 2 00:03:17 CEST 2018
Okay, thank you very much for the help, I really appreciate.
On Tuesday, July 31, 2018 at 8:37:59 PM UTC-7, Lucas Lodeiro wrote:
> Hi Kendric, the smearing is a contraption to can converge a SCF
> calculation when the HOMO and LUMO are very near in energy (or the band gap
> is zero), that is the case for metals or semimetals (because in the SCF
> procedure you can get some metalic states in the middle of SCF or in some
> step of your DM). The smearing contribute with entropic-termic energy, and
> that is a problem, it can fix the SCF but gives some problem in energy, for
> that is ideal to use a little value for it, but it cannot be too little
> neither, because a too little value is laki that does not use the smearing.
> the best way to get the better temperature is search (scan) from what value
> the energy is converged (by some criteria ej 10E-4 Ha/atom), and then you
> can know too what is the minimum value to does not have problems in the SCF
> calculation, you can use one or some configurations. I use in metalics and
> semimetalics surfaces a value among 0.01 to 0.001 Ha (it is the kb*T energy
> of smearing, it is around 1000 to 100 K)
> i hope i help you
> 2018-07-31 13:14 GMT-04:00 Kendric Roberts <rober... at gmail.com>:
>> Hi I am new to cp2k and am wondering when using smearing for
>> cell/geometry optimization how should one choose a temperature, which gives
>> very good scf convergence, but will give inaccurate results? Thanks for the
>> -Kendric Roberts
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