Lorenzo Paulatto <[email protected]> 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 recently updated 2017, so it maybe outdated.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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Hongyi Zhao <[email protected]> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
