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

Johannes Moeller j.moeller1 at physics.ox.ac.uk
Sun Jan 13 17:38:47 CET 2013

Dear All,

Just to report a potential problem with one of the Li pseudopotentials on the Espresso website:


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


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


Hope this is useful.

Best wishes,

Johannes Moeller
Department of Physics
University of Oxford
Parks Road
Oxford OX1 3PU, UK
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