Dear Federico
On the top on Kazume's suggestions, I see that you are using an ONCV
pseudopotential fo N. In my experience, it should require ecutwfc=90
Ry (and ecutrho=360 Ry but you are already there) for proper
convergence and your ecutwfc is much lower. It is so low to justify,
alone, an awful description of N2.
Maybe you can try to use a more complete basis set and see if you
obtain what you expect.
HTH
Giuseppe
Quoting Kazume NISHIDATE <[email protected]>:
Dear Federico
You specify the option assume_isolated = '2D' to truncate the
periodic Coulomb interaction along the c axis. However, your structure
may need to be revised for this purpose.
I think you need to shift all of the atomic positions upward by 7.5 A,
half of the vacuum gap (15 A) so that the center of the vacuum region
will be at the boundary.
Also, in general, it is not necessary to put the N2 molecule on both
sides of the slab if you securely truncate the Coulomb interaction over
the cyclic boundary.
Before you proceed, you should check the potential distribution along
the c-axis which can be done by pp.x (plot_num=11) and average it in
the xy plane with the average.x.
Also, the bond length of the molecule may be different from its isolated
neutral state if there is a significant charge transfer between the
molecule and the surface.
Good luck.
Sincerely,
Kazume
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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