Or you can also use the simple dipole correction which was actually developed for charged (particles on) surfaces, see, e.g.,
Phys. Rev. B 59, 12301 (1999) Phys. Rev. B 63, 205426 (2001) On 09/13/2016 05:22 PM, Giuseppe Mattioli wrote: > P.S. > If your main concern is the vertical interaction between charges you > can discard the interaction by using the ESM boundary conditions in a > vacuum-slab-vacuum geometry (see the manual, the implementation is > very simple and the calculation is stable in my hands). > HTH > Giuseppe > > Quoting Ilya Ryabinkin <[email protected]>: > >> Hi Thomas: >> SIC is definitely one of the ways to address this problem, but we also >> thinking about tconstrained DFT approach. Unfortunately, this is more >> i) long-term investment, ii) this doesn't rule out the problem of >> image charge completely if a slab is too thin. >> >> BTW: it is written in a manual >> >>> This approach has known problems for dissociation mechanism driven >>> by excess electrons. >> >> I wonder, what are these problems? >> >> >> -- >> I. >> >> On Tue, Sep 13, 2016 at 10:01 AM, Thomas Brumme >> <[email protected]> wrote: >>> Hi Ilya, >>> >>> I wonder if the SIC implementation in CP can help: >>> >>> http://www.quantum-espresso.org/wp-content/uploads/Doc/cp_user_guide/node11.html >>> >>> Unfortunately, I'm not familiar with CP... >>> >>> Regards >>> >>> Thomas >>> >>> >>> On 09/13/2016 03:44 PM, Ilya Ryabinkin wrote: >>>> 2NIcola: >>>> >>>>> If I understand this correctly, it seems a less satisfactory answer that >>>> just having the uniform jellium background? >>>> >>>> No. In particular, I have Cl- species in my system, but there is no >>>> way in common GGAs to keep an electron on chlorine -- due to self >>>> interaction the electron is too weakly bound (if any) to Cl and DFT >>>> gives a completely wrong, de-localized solution for an extra electron. >>>> Neutralizing background will simply eat up the field of this >>>> delocalized electron and I'll be simulating a system which resembles >>>> more a *neutral* Cl atom on a slab rather than an anion. >>>> One of the possible ways to work around -- is to devise a >>>> pseudopotential for Cl with the configuration [He] 2s^2 2p^5 3s^2 >>>> 3p^6, which has a hole in 2p and an extra electron in 3p, then "bury" >>>> the hole inside a pseudopotential... This solution, however, leads to >>>> the apparent lack of charge-image interaction since the resulting >>>> pseudoatom is neutral (in fact, it looks like Ar). >>>> >>>>> the state of charge of your particle >>>>> will be determined by the physics - i.e. the xc functional will decide >>>>> how much charge should sit on the particle >>>> I wish it could be true... but not for the common DFA-s >>>> >>>>> Which capability? Adding an empirical extra term in the forces for >>>>> the charge? >>>> Yes. I'm wondering if some one already did this. I can do it myself, >>>> but for the sake of not re-inventing the wheel... >>>> >>>> I. >>>> >>>> On Tue, Sep 13, 2016 at 6:26 AM, Lorenzo Paulatto >>>> <[email protected]> wrote: >>>>> 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 >>>> >>> -- >>> Dr. rer. nat. Thomas Brumme >>> Max Planck Institute for the Structure and Dynamics of Matter >>> Luruper Chaussee 149 >>> 22761 Hamburg >>> >>> Tel: +49 (0)40 8998 6557 >>> >>> email: [email protected] >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> -- >> ******************************************************* >> Ilya Ryabinkin >> Postdoctoral Scholar >> Physical and Environmental Sciences >> University of Toronto Scarborough >> http://www.utsc.utoronto.ca/~aizmaylov/Members.html >> ******************************************************* >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. rer. nat. Thomas Brumme Max Planck Institute for the Structure and Dynamics of Matter Luruper Chaussee 149 22761 Hamburg Tel: +49 (0)40 8998 6557 email: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
