Hello, it is not too clear to me what you need, but is something like this: http:// journals.aps.org/prb/abstract/10.1103/PhysRevB.89.245406 ?
It is implemented in the upcoming version 6.0 of QE, The feature is still disabled in the downloadable beta versione, but it is enabled in the last daily snapshots at http://qe-forge.org/snapshots/ (no guarantee anything works). hth On Monday, 12 September 2016 18:13:25 CEST Ilya Ryabinkin wrote: > Dear colleagues: > I am simulating dynamics of a charged particle on a metallic slab. To > avoid difficulties with Coulomb energy of a charged cell, we use a > core-hole trick to introduce a compensatory positive charge directly > into a particle. However, the image-charge interaction is clearly > absent and we would like to bring it back. > > Did anyone bother him/herslef to implement is in QE? I know VASP has > this capability, but it is out of scope. > > Thanks in advance, > I. -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
