<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:12pt"><div>[admin, can you tack this onto my original thread please, as I am not sure how to reply to a thread without posting a new one, Thanks]<br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Thanks to Paolo and Thomas for the replies. Yes, I do mean the graph of ecut and etotal. I will take all of your suggestions onboard. The reason I have just a molecule in a box is that I was having problems with a larger molecule, which I narrowed down to being a problem with the F PBE pseudopotential, the graph was following the same unusual shape with the larger
molecule. I used the same k-point setup to give a fair comparison to the tests run with my large molecule. <br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Kind Regards,</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Benjamin</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size:
16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">p.s.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Further testing will be carried out to see if this convergence issue actually makes any difference, it may not be an issue, however this paper mentions problems encountered with fluorine:<a href="http://www.sciencedirect.com/science/article/pii/S0927025613005077#" target="_blank"> http://www.sciencedirect.com/science/article/pii/S0927025613005077#</a></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><a
href="http://www.sciencedirect.com/science/article/pii/S0927025613005077#" target="_blank"><br></a></div></div></body></html>