[Pw_forum] Potential problem with Li.pbe-n-van.UPF PsP

[Johannes Moeller]

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
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