Self-Consistent Hybrid functional in VASP

[debmalya760]

Hello admin,
I recently saw some papers using VASP/5.4.1 version to run self consistent hybrid functional. One such paper is from Prof. Walsh group : https://nanoscalereslett.springeropen.c ... 016-1779-9.
Can anyone tell me what is the keyword I should use in order to run self-consistent hyrbrid functional calculation in vasp? It will be great if you can share an INCAR file with instruction.
Thanks in advance.

Best,
Debmalya Ray

[aron]

Hello Debmalya,

There is no keyword as it not an automatic process. We started with PBE0, calculated the high frequency dielectric constant, and then iterated (as described in the paper).

Good luck with your project.

Aron

[debmalya760]

Thanks aaron.

[jcconesa]

Hello Debmalya,
Another possibility is to make the PBE0 calculation for a few alpha values and plot the inverse of the dielectric constant against alpha; the crossing point between the resulting curve and a straight line with slope=1 passing through the origin will give to you the alpha value to use. This is what I did in a paper of mine (Catalysis Today 208 (2013) 11–18) which as far as I know is the first one proposing this selfconsistent method (one year before Skone et al.'s paper; I believe that those authors were not aware of my paper). This curve was actually a straight line for all the systems I examined there. We used later this method successfully to reproduce with high accuracy the bandgap of the low temperature phase of the CH3NH3PbI3 perovskite (Menendez-Proupin et al., Phys Rev. B 90 (2014) 045207), confirming that the method can be used for rather different systems.
Good luck in your attempts,
José C. Conesa

[debmalya760]

Thanks Prof. Jose.