[QE-users] VDW-DF-OBK8 functional

[Lucas Nicolás Lodeiro Moraga]

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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