[QE-users] About the ONCVPSP pseudopotential suitable for Quantum ESPRESSO.

[Hongyi Zhao]

Lorenzo Paulatto <paulatz at gmail.com> 于2020年4月28日周二 下午4:27写道：
>
> The 2020-02-06 version of SG15 from the official website contains also
> the wavefunctions http://quantum-simulation.org/potentials/sg15_oncv/ no
> need to regenerate anything.

I read through the SG15 official website and cannot find any notes on
the above comments given by you?
Where did you get this news, i.e., the 2020-02-06 version of SG15 from
the official website contains also the wavefunctions?

Regards


>
> cheers
>
> On 4/28/20 4:44 AM, Hongyi Zhao wrote:
> > Hi,
> >
> > I noted the following github repo: https://github.com/pipidog/ONCVPSP
> > which told the following things:
> >
> > ------------------------------------------
> > Optimized Norm-Conserving Vanderbilt Pseudopotential (ONCVPSP) is an
> > accurate and inexpansive NCPP:
> > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.085117
> > Currnetly there are two major ONCVPSP database, one is provided by
> > ABINIT's official website:
> > http://www.abinit.org/downloads/pseudodojo/pseudodojo
> > The other one is provided by sg15 database:
> > http://www.quantum-simulation.org/potentials/sg15_oncv/
> >
> > The former is in psp8 format which is not compatible with Quantum
> > Espresso (QE). The later is already in UPF format but these ONCVPSPs
> > do not contain the PSWFC section (wave functions in PSP) which is
> > required by projwfc.x, the code in QE to calculate PDOS and fatband,
> > to project. As a result, neither of them is fully compatible with QE
> > and, more importantly, neither one provide fully-relativisitc version
> > (needed for spin-orbit coupling).
> >
> > In short, you will always need to regenerate your own ONCVPSP in most
> > QE calculatons especially when it comes to spin-orbit coupling.
> > ------------------------------------------------
> >
> > Based on the above description, the sg15_oncv supplied here
> > http://www.quantum-simulation.org/potentials/sg15_oncv/, has not the
> > out-of-the-box feature for Quantum ESPRESSO.
> >
> > On the other hand, the https://github.com/pipidog/ONCVPSP itself was
> > recently  updated 2017, so it maybe outdated.
> >
> > As a result, I still confused on the selection of ONCVPSP
> > pseudopotential suitable for Quantum ESPRESSO.  Could you please give
> > some hints on this issue?
> >
> > Thanks a lot in advance.
> >
> > Regards
> >
>
> --
> Lorenzo Paulatto - Paris
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-- 
Hongyi Zhao <hongyi.zhao at gmail.com>