On Jun 28, 2011, at 3:27 , Deyu Lu wrote: > In the end, I was quite confused about the fact that a very small > change > in the mesh (<5d-3 max at 80 a.u.) can cause a difference in the > lattice > constant by 1%.
so am I, but this is exactly what is happening here (I tried with ZrO2). For some reason the radial grid was not written to the O.pbe-mt.UPF file with sufficient accuracy. The current version of the converter from FHI format seems to work properly, though. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
