[Pw_forum] rVV10 Functional

[Giuseppe Mattioli]

Dear Ibrahim

> Is this pseudopotential correct?

Yes, it is. Long-range correlation is negligible in atomic  
calculations such as those used to generate a pseudopotential.  
However, remember to test it on simple and well-known systems before  
usage...
Best
Giuseppe

Quoting Ibrahim Yahaya Muhammad <ibrahimyahayamuhammad at gmail.com>:

> Dear all,
> I want to run scf calculation for MoS2 using rVV10 vdw functional. For the
> pseudopotential I want an ultrasoft pseudo that contain rvv10 functional. I
> used pslibrary.1.0.0 to generate the pseudo and if I used
> "sla+pw+rw86+pbc+vv10" = rVV10 according to Modules/funct.f90 of QE6.1, I
> couldn't generate the pseudo. But if i used "sla+pw+rw86+pbc'' the pseudo
> generated. Is this pseudopotential correct.



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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