Total energy changes by several eV at 10^-5 smearing parameter
Posted: Mon Nov 30, 2020 8:01 pm
I ran some tests to see how the total energy (the last line where energy(sigma->0) in the OUTCAR) depends on the smearing parameter. For all 12 systems I tested, the total energy changes discontinuously at exactly 10^-5 eV (this is the value of the smearing parameter in the INCAR). You can observe this in the plots I attached. The difference in energy with a smearing parameter greater than 10^-5 eV to a smearing parameter less than 10^-5 eV is several eV for many of the systems I tested. I've also the input files I used to generate the data. I only include one set of input files with a single smearing parameter; the rest of the data in the plots is obtained from the same input files with the only change being the value of the smearing parameter in the INCAR. Is this a bug?