Dear Dominik, not sure if someone has a ready to go generator of von barth car pseudos into UPF - but if there is one (if not, see below), and depending on how much time you want to devote to this, you could try a mini-project on the best passivator possible - i.e. generating a pseudopotential that has the smallest possible influence on your system. For this, you could play with valence and core radius of a spherical Von Barth-Car pseudopotential, and make sure that substituting a real group II or group VI atom with your passivator creates the smallest force in the system (this is described, for a different project, in Appendix D/page 257 of http://hdl.handle.net/1721.1/28351) Otherwise, the UPF format is described here http://www.quantum-espresso.org/pseudopotentials/unified-pseudopotential-format and you could use the same radial mesh of https://www.quantum-espresso.org/upf_files/H.pz-vbc_150.UPF and just add the values of your local von barth car pseudo. nicola On 20/02/2019 15:52, [email protected] wrote:
Dear all, I'm trying to calculate II-VI semiconductor quantum dots. For this I want to passivate the dangling bonds of the surface atoms with fake/fictional hydrogenatoms that have an zval=0.5, 1.5 and 3.0. I already found the pseudopotentials for zval= 0.5 to 1.5 on the Quantum Espresso website (https://www.quantum-espresso.org/pseudopotentials/original-qe-pp-library/h). I want to know how I can generate such fake pseudopotentials by myself (and for other functionals than the pz) with the ld1.x code? Can someone provide me an example input file (for ld1.x)? I already tried to reconstruct the pseudopotentials at the website with the ld1.x code but failed to do so. Thanks and regards M.Sc. Dominik Voigt PhD Student Münster University of Applied Sciences Email: [email protected] _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
-- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
