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
