Electronic temperature in smearing

Natalie Austin natalie... at gmail.com
Mon Nov 16 15:42:03 UTC 2015


The How to calculate energy and forces 
<http://www.cp2k.org/howto:static_calculation>page on the CP2K websites 
states that the electronic entropic energy "should be small for the 
calculation to be a reliable approximation to the zero electron temperature 
result." The electronic entropic energy was about -0.00002 Ha. So what 
exactly does "small" mean?
I performed a geometry optimization on a Cu54Ni cluster at 2000K but my 
electronic entropic energy was -0.06057 Ha. Which is a couple orders of 
magnitude larger than the example on the CP2K website. Are my results still 
reliable? Would it be more appropriate to reduce the temperature? I'm 
working on converging the same system at 300K and so far the electronic 
entropic energy is about 0.004 Ha. But it has been running for quite a 
while longer than the 2000K calculation. 

I've provided an input and output below. 

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