[QE-users] VDW-DF-OBK8 functional

[Paolo Giannozzi]

There is just a handful of functionals that are implemented in the QE-libxc
interface. You can figure out which ones by looking for __LIBXC in
Modules/*f90. With libxc you should use only those. This unsatisfactory
state of the art will change hopefully soon.

Paolo

On Thu, May 9, 2019 at 7:37 PM Lucas Nicolás Lodeiro Moraga <
lucas.lodeiro at ug.uchile.cl> wrote:

> Hi all!
> I am running a slab calculation with VDW-DF-OBK8 funtional. I ran it in
> two different version, 6.1 (without libXC) and 6.1 (with libXC), and the
> energies, forces and eigenvalues are diferent between them.
> 6.1 (without libXC):
> Total force =     0.008743
> total energy              =  -21652.60047616 Ry
> VBM = -1.3510 eV
> CBM = 0.2043 eV
> Egap = 1.5553 eV
>
> 6.1 (with libXC):
> Total force =     0.024032
> total energy              =  -21630.77403542 Ry
> VBM = -1.2745 eV
> CBM = 0.3095
> Egap = 15840 eV
>
> I compiled 6.3 with and without libXC and the difference is the same.
> Also, I tried with PBE, PBESOL, HSE and PBE0 functionals and the diference
> for this functionals are negligible.
> Could be possible VDW-DF-OBK8 is wrong in QE or XC library?
>
> Regards
>
> Lucas Lodeiro
> Universidad de Chile
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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