Dear all: I'm calculating phonon properties of a hypothetical material, containing lithium. In the espresso_pp package, there are many pseudopotentials of lithium, but many of them with wrong results for force and phonon calculation. For example, in Li.pbe-s-van_ak.info, one can find the following sentences. "BEWARE: Matteo Calandra reported seriously wrong results with this potential (notably in forces and phonon frequencies)"
I have tested phonon properities of these pseudopotentials for bcc-lithium. For Li.pbe-n-van.UPF, Li.pbe-s-van_ak.UPF, Li.pw91-n-van.UPF, Li.pw91-s-van_ak.UPF, and Li.pz-s-van_ak.UPF, all of them have phonon problems. For Li.pbe-s-mt.UPF, Li.pz-s-mt.UPF, they gives wrong lattice constants of bcc-lithium. I know that one can generate pesudopotentials by himself, but it's a very challenging task to get a robust pesudopotential. Could anyone share a stable pseudopotential of lithium, which have correct result of phonon? I am greatly indebted to you for your help. Thanks again! Best wishes Miao Gao ------------------ Ph.D. student of Department of Physics, Renmin University of China. ------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130121/c284ee13/attachment.html
