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https://github.com/aradi/scpc-method


https://github.com/aradi/scpc-method

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README 

        

# Self-Consistent Potential Correction Method



  Supercell models are often used to calculate the electronic structure of local

  perturbations from the ideal periodicity in the bulk or on the surface of a

  crystal or in wires. When the defect or adsorbent is charged, a jellium

  counter charge is applied to maintain overall neutrality, but the interaction

  of the artificially repeated charges has to be corrected, both in the total

  energy and in the one-electron eigenvalues and eigenstates. This becomes

  paramount in slab or wire calculations, where the jellium counter charge may

  induce spurious states in the vacuum. We present here a self-consistent

  potential correction scheme and provide successful tests of it for bulk and

  slab calculations.

  

## How to cite:



* The main method:

  

  > Mauricio Chagas da Silva, Michael Lorke, Bálint Aradi, 

  > Meisam Farzalipour Tabriz, Thomas Frauenheim, 

  > Angel Rubio, Dario Rocca, and Peter Deák

  >

  > "Self-Consistent Potential Correction for Charged Periodic Systems"

  >

  > Phys. Rev. Lett. 126, 076401 – Published 19 February 2021



  [https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.126.076401](https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.126.076401)



* The external libraries



  * Poisson Solver

      

    > "DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for 

    > Electronic Structure Calculations in Vacuum and Solution"

    > James C. Womack, Lucian Anton, Jacek Dziedzic, Phil J. Hasnip, 

    > Matt I. J. Probert, and Chris-Kriton Skylaris

    > J. Chem. Theory Comput. 2018, 14, 3, 1412–1432



    [https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b01274](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b01274)



  * Isolate Potential 



    > "Parallel FFT-based Poisson solver for isolated three-dimensional systems"

    >     Reuben D.Budiardja and Christian Y.Cardalla

    >    Computer Physics Communications

    >    Volume 182, Issue 10, October 2011, Pages 2265-2275



    [https://doi.org/10.1016/j.cpc.2011.05.014](https://doi.org/10.1016/j.cpc.2011.05.014)



## Getting the SCPC method



**Last version: rev7 (2021-07-19)**



### VASP-5.4.4



* To obtain a copy of the method patch for VASP release 5.4.4, please contact

  main authors by email.

    

* You must have an official VASP license and you must have a valid academic

  e-mail.



### VASP-6.2.0



It is already implemented in the official version of VASP-6.2.0.



**Note:** The version implemented in VASP is an older version of SCPCP probably contains a bug. A patch for the current SPCP is available on request.



### External libraries 



* To compile the SCPC method you should have installed the DL_MG and PSPFFT

  libraries to solve the poisson equations and the isolate potential.



* For the DL_MG (version 2.1.4), please visit the website 

  [https://bitbucket.org/dlmgteam/dl_mg_code_public/src/master/](https://bitbucket.org/dlmgteam/dl_mg_code_public/src/master/)



* For the PSPFFT (1.0.1), please visit the website



  [http://eagle.phys.utk.edu/pspfft/trac/](http://eagle.phys.utk.edu/pspfft/trac/)



## Recommendations/Notes



* Please note that SCPC cam only provide meaningful results if delta_rho(r),

  i.e.,the difference between the electron-distributions of the charged and the

  reference systems decays towards the cell boundary.