[Pw_forum] Could anyone share a stable pseudopotential of lithium?

Johannes Moeller j.moeller1 at physics.ox.ac.uk
Mon Jan 21 11:40:08 CET 2013

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

From: 高淼 <miaogao at ruc.edu.cn<mailto:miaogao at ruc.edu.cn>>
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.
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