[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]
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.? Kind Regards, Benjamin p.s. 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:http://www.sciencedirect.com/science/article/pii/S0927025613005077# -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140917/8a338253/attachment.html
