On Tue, 08 May 2012 11:43:22 +0200, Sven Heiles <Heiles at cluster.pc.chemie.tu-darmstadt.de> wrote: > Does someone has an idea what the problem for the 4 electron > US-PP for tin could be? Please find the generation parameters below.
Dear Sven, first of all have a look at the ps library http://qe-forge.org/frs/?group_id=35&release_id=109#pslibrary-pslibrary-0-2-4-title-content database by Dal Corso, it may already contain what you are looking for. If it does not, I have to admin that I got a bit lost in your message. What exactly do you want to do? An ultrasoft-pseudopotential for Sn with 4 valence electrons? bests -- Lorenzo Paulatto IdR CNRS @ IMPMC/UPMC - Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05