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

[Lorenzo Paulatto]

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.

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 recently  updated 2017, so it maybe outdated.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