Dear Miao, I've used Li.pbe-s-van_ak.UPF to calculate phonon frequencies in LiF with good results. If you know approximately what you're looking for in your material it might still be worth a try.
Best wishes, Johannes ------------------------------- Johannes Moeller Department of Physics University of Oxford Parks Road Oxford OX1 3PU, UK From: ?? <miaogao at ruc.edu.cn<mailto:[email protected]>> Date: 21 January 2013 06:37:22 GMT To: <pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>> Subject: [Pw_forum] Could anyone share a stable pseudopotential of lithium? Reply-To: PWSCF Forum <pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>> 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/a271f95e/attachment.html
