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 On the other hand, the https://github.com/pipidog/ONCVPSP itself was recently updated 2017, so it maybe outdated.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 -- 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
