Recently, I caculated the gap distribution for my system via both v5.3.1& v5.4.1. And I found two strange results as following:

1、The gaps increase with the increase of temperature within a small range, as shown in Fig.1 as attachments. Why the gap gradually increase as indecated by the red arrow?

2、I calculated the gap at a same temperature. The first run is calculated all temperature points together, the right panel (as colored by blue) shows anther gap, is too strange. So I re-calculated the gap only at this temperature point, the results show no additional gap as indecated by the cyan. Why this happens? I also re-calculated the gap at a single temperature point, the results is slight different from the one calculated together. I don't know why this happens, nothing changed except for

*. If it is true, how to ensure the repeatability of the results?*

**temps**3、Consider that the gap distribution shows a broadening, how to fit the gap evolution as a function of temperature?

Fig.1 Gap distribution vs temperature.

Any advices and comments are welcomed.

Thanks and Regards!

Jianguo