Dear All, Just to report a potential problem with one of the Li pseudopotentials on the Espresso website:
http://www.quantum-espresso.org/wp-content/uploads/upf_files/Li.pbe-n-van.UPF when I calculate the lattice parameter of LiF with this PsP using vc-relax, I get a value that is 18% larger than the experimental one. Cutoffs etc should be good enough. Running the same calculation with http://www.quantum-espresso.org/wp-content/uploads/upf_files/Li.pbe-s-van_ak.UPF I get a lattice parameter that is within 1% of the experimental value. The former uses a non-linear core correction and does not include core electrons. Perhaps this is causing the problem, the ions LiF are very tightly packed. Full in- and output files are at https://dl.dropbox.com/u/1555183/Li_PP_vc-relax_sample.tgz Hope this is useful. Best wishes, Johannes ------------------------------- Johannes Moeller Department of Physics University of Oxford Parks Road Oxford OX1 3PU, UK -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130113/0b32d02f/attachment.html
