On Jun 28, 2011, at 3:27 , Deyu Lu wrote: > There seems to be a bug in the <PP_HEADER> section of O.pbe-mt.UPF, > where Max angular momentum component is set to 1 instead of 2.
this should be correct: the projectors have a maximum angular componente l=1, while l=2 is in the local part only > 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%. interesting... 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
